From e6e3f30aa9afedbd49b0fa906ababe8e45ce2e1e Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 8 Nov 2018 00:41:16 -0700 Subject: [PATCH] checking in ex20_debug (added precision) and results --- ex20b.out | 24813 ++++++++++++++++++++++++++-------------------------- 1 file changed, 12582 insertions(+), 12231 deletions(-) diff --git a/ex20b.out b/ex20b.out index a1b5af3f..f3dbe40a 100644 --- a/ex20b.out +++ b/ex20b.out @@ -259,6 +259,8 @@ End of simulation. Reading input data for simulation 8. ------------------------------------ + + Reading data from ex20_open ... USE solution 1 USE solid_solution 1 USE reaction 1 @@ -1134,7 +1136,7 @@ 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 -2.2734e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-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 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 @@ -1209,12 +1211,12 @@ Ca 2.006e-03 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) 1.092e-39 - H2 5.458e-40 5.465e-40 -39.263 -39.262 0.001 (0) + H2 5.458e-40 5.466e-40 -39.263 -39.262 0.001 (0) O(0) 2.787e-14 O2 1.388e-14 1.390e-14 -13.858 -13.857 0.001 (0) - O[18O] 5.539e-17 5.547e-17 -16.257 -16.256 0.001 (0) + O[18O] 5.539e-17 5.546e-17 -16.257 -16.256 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.863 -124.863 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.863 -124.862 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) @@ -1235,7 +1237,7 @@ O(0) 2.787e-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 -135.032 -135.031 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.031 -135.031 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) @@ -1265,8 +1267,8 @@ O(0) 2.787e-14 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) 5.550e-17 - O[18O] 5.539e-17 5.547e-17 -16.257 -16.256 0.001 (0) - [18O]2 5.526e-20 5.533e-20 -19.258 -19.257 0.001 (0) + O[18O] 5.539e-17 5.546e-17 -16.257 -16.256 0.001 (0) + [18O]2 5.525e-20 5.533e-20 -19.258 -19.257 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -1362,43 +1364,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 5.60e-05 - Calcite 5.50e-05 5.50e-05 9.83e-01 - CaCO2[18O](s) 3.39e-07 3.39e-07 6.05e-03 - CaCO[18O]2(s) 6.96e-10 6.96e-10 1.24e-05 - CaC[18O]3(s) 4.76e-13 4.76e-13 8.50e-09 - Ca[13C]O3(s) 6.09e-07 6.09e-07 1.09e-02 - Ca[13C]O2[18O](s) 3.75e-09 3.75e-09 6.70e-05 - Ca[13C]O[18O]2(s) 7.70e-12 7.70e-12 1.37e-07 - Ca[13C][18O]3(s) 5.27e-15 5.27e-15 9.41e-11 - Ca[14C]O3(s) 3.82e-17 3.82e-17 6.82e-13 - Ca[14C]O2[18O](s) 2.35e-19 2.35e-19 4.20e-15 - Ca[14C]O[18O]2(s) 4.82e-22 4.82e-22 8.62e-18 - Ca[14C][18O]3(s) 3.30e-25 3.29e-25 5.90e-21 +Calcite 1.05e-25 + Calcite 1.00e-27 0.00e+00 9.49e-03 + CaCO2[18O](s) 1.00e-27 0.00e+00 9.49e-03 + CaCO[18O]2(s) 1.00e-27 0.00e+00 9.49e-03 + CaC[18O]3(s) 1.00e-27 0.00e+00 9.49e-03 + Ca[13C]O3(s) 1.00e-27 0.00e+00 9.49e-03 + Ca[13C]O2[18O](s) 1.00e-27 0.00e+00 9.49e-03 + Ca[13C]O[18O]2(s) 1.00e-27 0.00e+00 9.49e-03 + Ca[13C][18O]3(s) 1.00e-27 0.00e+00 9.49e-03 + Ca[14C]O3(s) 1.00e-27 0.00e+00 9.49e-03 + Ca[14C]O2[18O](s) 1.00e-27 0.00e+00 9.49e-03 + Ca[14C]O[18O]2(s) 1.00e-27 0.00e+00 9.49e-03 + Ca[14C][18O]3(s) 9.44e-26 9.34e-26 8.96e-01 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99518e-03 -4.9955 permil - R(13C) 1.10276e-02 -13.647 permil - R(14C) 6.88762e-13 58.574 pmc - R(18O) H2O(l) 1.99518e-03 -4.997 permil + R(18O) 1.99518e-03 -4.9954 permil + R(13C) 1.10280e-02 -13.615 permil + R(14C) 6.88807e-13 58.578 pmc + R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.997 permil - R(13C) CO2(aq) 1.09487e-02 -20.706 permil - R(14C) CO2(aq) 6.78931e-13 57.738 pmc + R(18O) O2(aq) 1.99518e-03 -4.9969 permil + R(13C) CO2(aq) 1.09480e-02 -20.766 permil + R(14C) CO2(aq) 6.78849e-13 57.731 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil - R(18O) HCO3- 1.99518e-03 -4.997 permil - R(13C) HCO3- 1.10440e-02 -12.187 permil - R(14C) HCO3- 6.90796e-13 58.747 pmc - R(18O) CO3-2 1.99518e-03 -4.997 permil - R(13C) CO3-2 1.10281e-02 -13.604 permil - R(14C) CO3-2 6.88815e-13 58.578 pmc - R(18O) Calcite 2.05262e-03 23.649 permil - R(13C) Calcite 1.10658e-02 -10.23 permil - R(14C) Calcite 6.93535e-13 58.98 pmc + R(18O) HCO3- 1.99518e-03 -4.9969 permil + R(13C) HCO3- 1.10433e-02 -12.247 permil + R(14C) HCO3- 6.90712e-13 58.74 pmc + R(18O) CO3-2 1.99518e-03 -4.9969 permil + R(13C) CO3-2 1.10274e-02 -13.664 permil + R(14C) CO3-2 6.88731e-13 58.571 pmc + R(18O) Calcite 1.65715e+01 8.2632e+06 permil + R(13C) Calcite 1.00000e+00 88444 permil + R(14C) Calcite 2.43572e+01 2.0714e+15 pmc --------------------------------Isotope Alphas--------------------------------- @@ -1408,169 +1410,169 @@ 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 -2.2432e-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 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7832e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7646e-09 0 Alpha 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 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 18O Calcite/H2O(l) 8305.8 9024.7 28.383 +Alpha 13C Calcite/CO2(aq) 91.341 4514.6 10.641 +Alpha 14C Calcite/CO2(aq) 3.588e+13 31211 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.841e-03 5.824e-03 - Ca 2.451e-03 2.444e-03 - [13C] 6.441e-05 6.422e-05 - [14C] 4.023e-15 4.011e-15 + C 5.896e-03 5.879e-03 + Ca 2.507e-03 2.500e-03 + [13C] 6.502e-05 6.483e-05 + [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- - pH = 6.989 Charge balance - pe = 10.973 Adjusted to redox equilibrium + pH = 7.022 Charge balance + pe = 10.939 Adjusted to redox equilibrium Activity of water = 0.998 - Ionic strength (mol/kgw) = 7.138e-03 + Ionic strength (mol/kgw) = 7.296e-03 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.841e-03 + Total alkalinity (eq/kg) = 5.015e-03 + Total CO2 (mol/kg) = 5.896e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 + Iterations = 88 Total H = 1.110126e+02 - Total O = 5.540996e+01 + Total O = 5.541013e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 - OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + OH- 1.149e-07 1.049e-07 -6.940 -6.979 -0.040 (0) + H3O+ 1.030e-07 9.503e-08 -6.987 -7.022 -0.035 0.00 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 -122.293 -122.292 0.001 (0) -C(4) 5.841e-03 - HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) - CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) -Ca 2.451e-03 - Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.317 -122.317 0.001 (0) +C(4) 5.896e-03 + HCO3- 4.808e-03 4.395e-03 -2.318 -2.357 -0.039 (0) + CO2 9.416e-04 9.432e-04 -3.026 -3.025 0.001 (0) + CaHCO3+ 1.034e-04 9.479e-05 -3.985 -4.023 -0.038 (0) + HC[18O]O2- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) + HCO[18O]O- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) + HCO2[18O]- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) + CaCO3 6.136e-06 6.146e-06 -5.212 -5.211 0.001 (0) + CO[18O] 3.915e-06 3.922e-06 -5.407 -5.406 0.001 (0) + CO3-2 3.101e-06 2.165e-06 -5.508 -5.665 -0.156 (0) + CaHCO2[18O]+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) + CaHC[18O]O2+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) + CaHCO[18O]O+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) + CaCO2[18O] 3.673e-08 3.679e-08 -7.435 -7.434 0.001 (0) + HC[18O]O[18O]- 1.914e-08 1.750e-08 -7.718 -7.757 -0.039 (0) + HCO[18O]2- 1.914e-08 1.750e-08 -7.718 -7.757 -0.039 (0) + HC[18O]2O- 1.914e-08 1.750e-08 -7.718 -7.757 -0.039 (0) + CO2[18O]-2 1.856e-08 1.296e-08 -7.731 -7.887 -0.156 (0) +Ca 2.507e-03 + Ca+2 2.396e-03 1.690e-03 -2.621 -2.772 -0.152 (0) + CaHCO3+ 1.034e-04 9.479e-05 -3.985 -4.023 -0.038 (0) + CaCO3 6.136e-06 6.146e-06 -5.212 -5.211 0.001 (0) + CaH[13C]O3+ 1.142e-06 1.047e-06 -5.942 -5.980 -0.038 (0) + CaHCO2[18O]+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) + CaHC[18O]O2+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) + CaHCO[18O]O+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) + Ca[13C]O3 6.766e-08 6.778e-08 -7.170 -7.169 0.001 (0) + CaCO2[18O] 3.673e-08 3.679e-08 -7.435 -7.434 0.001 (0) H(0) 1.696e-39 H2 8.482e-40 8.496e-40 -39.072 -39.071 0.001 (0) O(0) 1.153e-14 - O2 5.743e-15 5.752e-15 -14.241 -14.240 0.001 (0) - O[18O] 2.292e-17 2.295e-17 -16.640 -16.639 0.001 (0) + O2 5.742e-15 5.752e-15 -14.241 -14.240 0.001 (0) + O[18O] 2.291e-17 2.295e-17 -16.640 -16.639 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.254 -124.253 0.001 (0) -[13C](4) 6.441e-05 - H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) - [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) - CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) - H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) - [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) - CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) - CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -124.278 -124.277 0.001 (0) +[13C](4) 6.502e-05 + H[13C]O3- 5.310e-05 4.854e-05 -4.275 -4.314 -0.039 (0) + [13C]O2 1.031e-05 1.033e-05 -4.987 -4.986 0.001 (0) + CaH[13C]O3+ 1.142e-06 1.047e-06 -5.942 -5.980 -0.038 (0) + H[13C][18O]O2- 1.059e-07 9.684e-08 -6.975 -7.014 -0.039 (0) + H[13C]O[18O]O- 1.059e-07 9.684e-08 -6.975 -7.014 -0.039 (0) + H[13C]O2[18O]- 1.059e-07 9.684e-08 -6.975 -7.014 -0.039 (0) + Ca[13C]O3 6.766e-08 6.778e-08 -7.170 -7.169 0.001 (0) + [13C]O[18O] 4.287e-08 4.294e-08 -7.368 -7.367 0.001 (0) + [13C]O3-2 3.420e-08 2.388e-08 -7.466 -7.622 -0.156 (0) + CaH[13C][18O]O2+ 2.279e-09 2.088e-09 -8.642 -8.680 -0.038 (0) + CaH[13C]O2[18O]+ 2.279e-09 2.088e-09 -8.642 -8.680 -0.038 (0) + CaH[13C]O[18O]O+ 2.279e-09 2.088e-09 -8.642 -8.680 -0.038 (0) + Ca[13C]O2[18O] 4.050e-10 4.057e-10 -9.393 -9.392 0.001 (0) + H[13C][18O]O[18O]- 2.114e-10 1.932e-10 -9.675 -9.714 -0.039 (0) + H[13C][18O]2O- 2.114e-10 1.932e-10 -9.675 -9.714 -0.039 (0) + H[13C]O[18O]2- 2.114e-10 1.932e-10 -9.675 -9.714 -0.039 (0) + [13C]O2[18O]-2 2.047e-10 1.429e-10 -9.689 -9.845 -0.156 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.461 -134.460 0.001 (0) -[14C](4) 4.023e-15 - H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) - [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) - CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) - H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) - H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) - Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) - [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) - [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) - CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) - CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) - Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) - H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) - H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) - H[14C][18O]O[18O]- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) - [14C]O2[18O]-2 1.155e-20 8.092e-21 -19.937 -20.092 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -134.485 -134.485 0.001 (0) +[14C](4) 4.061e-15 + H[14C]O3- 3.321e-15 3.036e-15 -14.479 -14.518 -0.039 (0) + [14C]O2 6.392e-16 6.403e-16 -15.194 -15.194 0.001 (0) + CaH[14C]O3+ 7.143e-17 6.547e-17 -16.146 -16.184 -0.038 (0) + H[14C][18O]O2- 6.626e-18 6.057e-18 -17.179 -17.218 -0.039 (0) + H[14C]O[18O]O- 6.626e-18 6.057e-18 -17.179 -17.218 -0.039 (0) + H[14C]O2[18O]- 6.626e-18 6.057e-18 -17.179 -17.218 -0.039 (0) + Ca[14C]O3 4.226e-18 4.233e-18 -17.374 -17.373 0.001 (0) + [14C]O[18O] 2.658e-18 2.662e-18 -17.575 -17.575 0.001 (0) + [14C]O3-2 2.136e-18 1.491e-18 -17.670 -17.826 -0.156 (0) + CaH[14C]O2[18O]+ 1.425e-19 1.306e-19 -18.846 -18.884 -0.038 (0) + CaH[14C][18O]O2+ 1.425e-19 1.306e-19 -18.846 -18.884 -0.038 (0) + CaH[14C]O[18O]O+ 1.425e-19 1.306e-19 -18.846 -18.884 -0.038 (0) + Ca[14C]O2[18O] 2.530e-20 2.534e-20 -19.597 -19.596 0.001 (0) + H[14C]O[18O]2- 1.322e-20 1.208e-20 -19.879 -19.918 -0.039 (0) + H[14C][18O]2O- 1.322e-20 1.208e-20 -19.879 -19.918 -0.039 (0) + H[14C][18O]O[18O]- 1.322e-20 1.208e-20 -19.879 -19.918 -0.039 (0) + [14C]O2[18O]-2 1.279e-20 8.925e-21 -19.893 -20.049 -0.156 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO2[18O]- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) + HC[18O]O2- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) + HCO[18O]O- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) + CO[18O] 3.915e-06 3.922e-06 -5.407 -5.406 0.001 (0) + CaHCO2[18O]+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) + CaHC[18O]O2+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) + CaHCO[18O]O+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) [18O](0) 2.296e-17 - O[18O] 2.292e-17 2.295e-17 -16.640 -16.639 0.001 (0) + O[18O] 2.291e-17 2.295e-17 -16.640 -16.639 0.001 (0) [18O]2 2.286e-20 2.290e-20 -19.641 -19.640 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) -121.39 -124.25 -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) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -131.60 -134.46 -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] + [13C][18O]2(g) -8.88 -10.39 -1.50 [13C][18O]2 + [13C]H4(g) -121.42 -124.28 -2.86 [13C]H4 + [13C]O2(g) -3.52 -4.99 -1.47 [13C]O2 + [13C]O[18O](g) -5.90 -7.69 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.09 -20.59 -1.50 [14C][18O]2 + [14C]H4(g) -131.62 -134.48 -2.86 [14C]H4 + [14C]O2(g) -13.72 -15.19 -1.47 [14C]O2 + [14C]O[18O](g) -16.11 -17.89 -1.79 [14C]O[18O] [18O]2(g) -17.35 -19.64 -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] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.43 -122.29 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + C[18O]2(g) -6.92 -8.43 -1.50 C[18O]2 + Ca[13C][18O]3(s) -9.98 -1.82 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.12 3.58 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.91 6.28 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.81 0.88 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.18 -12.02 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.33 -6.62 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.12 -3.92 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.01 -9.32 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.02 0.14 8.16 CaC[18O]3 + CaCO2[18O](s) -2.17 5.54 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.86 2.84 7.70 CaCO[18O]2 + Calcite 0.04 -8.44 -8.48 CaCO3 + CH4(g) -119.46 -122.32 -2.86 CH4 + CO2(g) -1.56 -3.03 -1.47 CO2 + CO[18O](g) -3.94 -5.73 -1.79 CO[18O] H2(g) -35.92 -39.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O @@ -1599,6 +1601,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 12. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -1636,44 +1644,44 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 - CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.44e-06 5.44e-06 1.09e-02 - Ca[13C]O2[18O](s) 3.35e-08 3.35e-08 6.70e-05 - Ca[13C]O[18O]2(s) 6.88e-11 6.88e-11 1.38e-07 - Ca[13C][18O]3(s) 4.71e-14 4.71e-14 9.42e-11 - Ca[14C]O3(s) 3.14e-16 3.14e-16 6.28e-13 - Ca[14C]O2[18O](s) 1.93e-18 1.93e-18 3.87e-15 - Ca[14C]O[18O]2(s) 3.97e-21 3.97e-21 7.94e-18 - Ca[14C][18O]3(s) 2.72e-24 2.71e-24 5.43e-21 +Calcite 5.56e-04 + Calcite 5.47e-04 5.47e-04 9.83e-01 + CaCO2[18O](s) 3.37e-06 3.37e-06 6.05e-03 + CaCO[18O]2(s) 6.91e-09 6.91e-09 1.24e-05 + CaC[18O]3(s) 4.73e-12 4.73e-12 8.50e-09 + Ca[13C]O3(s) 6.05e-06 6.05e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.73e-08 3.73e-08 6.70e-05 + Ca[13C]O[18O]2(s) 7.65e-11 7.65e-11 1.38e-07 + Ca[13C][18O]3(s) 5.24e-14 5.24e-14 9.42e-11 + Ca[14C]O3(s) 3.49e-16 3.49e-16 6.29e-13 + Ca[14C]O2[18O](s) 2.15e-18 2.15e-18 3.87e-15 + Ca[14C]O[18O]2(s) 4.42e-21 4.42e-21 7.94e-18 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 1.80e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9954 permil - R(13C) 1.10384e-02 -12.685 permil - R(14C) 6.34513e-13 53.96 pmc + R(13C) 1.10383e-02 -12.693 permil + R(14C) 6.34987e-13 54.001 pmc R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(13C) CO2(aq) 1.09594e-02 -19.751 permil - R(14C) CO2(aq) 6.25457e-13 53.19 pmc + R(13C) CO2(aq) 1.09593e-02 -19.759 permil + R(14C) CO2(aq) 6.25925e-13 53.23 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9969 permil - R(13C) HCO3- 1.10547e-02 -11.223 permil - R(14C) HCO3- 6.36387e-13 54.12 pmc + R(13C) HCO3- 1.10546e-02 -11.231 permil + R(14C) HCO3- 6.36863e-13 54.16 pmc R(18O) CO3-2 1.99518e-03 -4.9969 permil - R(13C) CO3-2 1.10389e-02 -12.642 permil - R(14C) CO3-2 6.34562e-13 53.964 pmc - R(13C) CH4(aq) 1.09594e-02 -19.751 permil - R(14C) CH4(aq) 6.25457e-13 53.19 pmc + R(13C) CO3-2 1.10388e-02 -12.65 permil + R(14C) CO3-2 6.35036e-13 54.005 pmc + R(13C) CH4(aq) 1.09593e-02 -19.759 permil + R(14C) CH4(aq) 6.25925e-13 53.23 pmc R(18O) Calcite 2.05262e-03 23.649 permil - R(13C) Calcite 1.10766e-02 -9.2642 permil - R(14C) Calcite 6.38911e-13 54.334 pmc + R(13C) Calcite 1.10765e-02 -9.2726 permil + R(14C) Calcite 6.39388e-13 54.375 pmc --------------------------------Isotope Alphas--------------------------------- @@ -1684,14 +1692,14 @@ 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 -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 -1.7287e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.56e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.5495e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.5535e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-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 @@ -1703,13 +1711,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.841e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.447e-05 6.428e-05 - [14C] 3.706e-15 3.695e-15 + [14C] 3.709e-15 3.698e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.137 Adjusted to redox equilibrium + pe = -1.658 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -1718,7 +1726,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Iterations = 41 (142 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1730,8 +1738,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.874e-26 - CH4 3.874e-26 3.881e-26 -25.412 -25.411 0.001 (0) +C(-4) 5.620e-22 + CH4 5.620e-22 5.629e-22 -21.250 -21.250 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) @@ -1760,13 +1768,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.817e-15 - H2 1.409e-15 1.411e-15 -14.851 -14.851 0.001 (0) +H(0) 3.092e-14 + H2 1.546e-14 1.548e-14 -13.811 -13.810 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.681 -62.681 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.080 -65.080 0.001 (0) -[13C](-4) 4.246e-28 - [13C]H4 4.246e-28 4.253e-28 -27.372 -27.371 0.001 (0) + O2 0.000e+00 0.000e+00 -64.762 -64.762 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) +[13C](-4) 6.159e-24 + [13C]H4 6.159e-24 6.169e-24 -23.210 -23.210 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) @@ -1776,7 +1784,7 @@ O(0) 0.000e+00 H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.093e-08 2.166e-08 -7.510 -7.664 -0.155 (0) + [13C]O3-2 3.092e-08 2.166e-08 -7.510 -7.664 -0.155 (0) CaH[13C]O2[18O]+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) @@ -1785,26 +1793,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 2.423e-38 - [14C]H4 2.423e-38 2.427e-38 -37.616 -37.615 0.001 (0) -[14C](4) 3.706e-15 - H[14C]O3- 2.994e-15 2.739e-15 -14.524 -14.562 -0.039 (0) - [14C]O2 6.229e-16 6.239e-16 -15.206 -15.205 0.001 (0) - CaH[14C]O3+ 6.321e-17 5.799e-17 -16.199 -16.237 -0.037 (0) - H[14C][18O]O2- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) - H[14C]O2[18O]- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) - Ca[14C]O3 3.465e-18 3.471e-18 -17.460 -17.460 0.001 (0) - [14C]O[18O] 2.590e-18 2.594e-18 -17.587 -17.586 0.001 (0) - [14C]O3-2 1.778e-18 1.245e-18 -17.750 -17.905 -0.155 (0) - CaH[14C]O2[18O]+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) - CaH[14C][18O]O2+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) - CaH[14C]O[18O]O+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) - Ca[14C]O2[18O] 2.074e-20 2.078e-20 -19.683 -19.682 0.001 (0) - H[14C][18O]2O- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) - H[14C][18O]O[18O]- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) - H[14C]O[18O]2- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) - [14C]O2[18O]-2 1.064e-20 7.454e-21 -19.973 -20.128 -0.155 (0) +[14C](-4) 3.518e-34 + [14C]H4 3.518e-34 3.524e-34 -33.454 -33.453 0.001 (0) +[14C](4) 3.709e-15 + H[14C]O3- 2.996e-15 2.741e-15 -14.523 -14.562 -0.039 (0) + [14C]O2 6.234e-16 6.244e-16 -15.205 -15.205 0.001 (0) + CaH[14C]O3+ 6.326e-17 5.803e-17 -16.199 -16.236 -0.037 (0) + H[14C][18O]O2- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + Ca[14C]O3 3.468e-18 3.474e-18 -17.460 -17.459 0.001 (0) + [14C]O[18O] 2.592e-18 2.596e-18 -17.586 -17.586 0.001 (0) + [14C]O3-2 1.779e-18 1.246e-18 -17.750 -17.904 -0.155 (0) + CaH[14C]O2[18O]+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + Ca[14C]O2[18O] 2.076e-20 2.079e-20 -19.683 -19.682 0.001 (0) + H[14C][18O]2O- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) + H[14C][18O]O[18O]- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) + [14C]O2[18O]-2 1.065e-20 7.460e-21 -19.973 -20.127 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -1815,28 +1823,28 @@ 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 -65.080 -65.080 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.081 -68.081 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.162 -70.162 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) -24.51 -27.37 -2.86 [13C]H4 + [13C]H4(g) -20.35 -23.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -34.75 -37.61 -2.86 [14C]H4 + [14C]H4(g) -30.59 -33.45 -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) -65.79 -68.08 -2.29 [18O]2 + [18O]2(g) -67.87 -70.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.27 -12.11 8.15 Ca[14C][18O]3 + Ca[14C][18O]3(s) -20.26 -12.11 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 @@ -1844,14 +1852,14 @@ 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) -22.55 -25.41 -2.86 CH4 + CH4(g) -18.39 -21.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.70 -14.85 -3.15 H2 + H2(g) -10.66 -13.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -59.79 -62.68 -2.89 O2 - O[18O](g) -62.49 -65.38 -2.89 O[18O] + O2(g) -61.87 -64.76 -2.89 O2 + O[18O](g) -64.57 -67.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1875,6 +1883,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 13. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -1922,34 +1936,33 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.89e-11 6.89e-11 1.38e-07 Ca[13C][18O]3(s) 4.71e-14 4.71e-14 9.42e-11 Ca[14C]O3(s) 2.89e-16 2.89e-16 5.79e-13 - Ca[14C]O2[18O](s) 1.78e-18 1.78e-18 3.56e-15 - Ca[14C]O[18O]2(s) 3.66e-21 3.66e-21 7.31e-18 - Ca[14C][18O]3(s) 2.50e-24 2.50e-24 5.00e-21 + Ca[14C]O2[18O](s) 1.78e-18 1.78e-18 3.57e-15 + Ca[14C]O[18O]2(s) 3.66e-21 3.66e-21 7.32e-18 + Ca[14C][18O]3(s) 2.50e-24 2.50e-24 5.01e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9952 permil - R(13C) 1.10483e-02 -11.798 permil - R(14C) 5.84537e-13 49.71 pmc + R(13C) 1.10482e-02 -11.806 permil + R(14C) 5.84974e-13 49.747 pmc R(18O) H2O(l) 1.99518e-03 -4.9968 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(13C) CO2(aq) 1.09692e-02 -18.87 permil - R(14C) CO2(aq) 5.76194e-13 49.001 pmc + R(18O) O2(aq) 1.99518e-03 -4.9968 permil + R(13C) CO2(aq) 1.09691e-02 -18.878 permil + R(14C) CO2(aq) 5.76625e-13 49.037 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9968 permil - R(13C) HCO3- 1.10647e-02 -10.334 permil - R(14C) HCO3- 5.86263e-13 49.857 pmc + R(13C) HCO3- 1.10646e-02 -10.342 permil + R(14C) HCO3- 5.86701e-13 49.894 pmc R(18O) CO3-2 1.99518e-03 -4.9968 permil - R(13C) CO3-2 1.10488e-02 -11.755 permil - R(14C) CO3-2 5.84582e-13 49.714 pmc - R(13C) CH4(aq) 1.09692e-02 -18.87 permil - R(14C) CH4(aq) 5.76194e-13 49.001 pmc + R(13C) CO3-2 1.10487e-02 -11.762 permil + R(14C) CO3-2 5.85019e-13 49.751 pmc R(18O) Calcite 2.05262e-03 23.649 permil - R(13C) Calcite 1.10866e-02 -8.3742 permil - R(14C) Calcite 5.88588e-13 50.055 pmc + R(13C) Calcite 1.10865e-02 -8.3819 permil + R(14C) Calcite 5.89028e-13 50.092 pmc --------------------------------Isotope Alphas--------------------------------- @@ -1959,15 +1972,14 @@ 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 -2.2184e-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 -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 -1.5479e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7957e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -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 @@ -1979,13 +1991,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.453e-05 6.434e-05 - [14C] 3.414e-15 3.404e-15 + [14C] 3.417e-15 3.407e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.731 Adjusted to redox equilibrium + pe = 11.010 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -1994,7 +2006,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 17 + Iterations = 28 (129 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2006,8 +2018,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.176e-21 - CH4 2.176e-21 2.180e-21 -20.662 -20.662 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.590 -122.590 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) @@ -2036,13 +2048,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.337e-14 - H2 2.168e-14 2.172e-14 -13.664 -13.663 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.056 -65.055 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.455 -67.454 0.001 (0) -[13C](-4) 2.387e-23 - [13C]H4 2.387e-23 2.391e-23 -22.622 -22.621 0.001 (0) +H(0) 1.429e-39 + H2 7.147e-40 7.159e-40 -39.146 -39.145 0.001 (0) +O(0) 1.624e-14 + O2 8.087e-15 8.101e-15 -14.092 -14.091 0.001 (0) + O[18O] 3.227e-17 3.232e-17 -16.491 -16.490 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.550 -124.549 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) @@ -2056,31 +2068,31 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.612e-10 3.618e-10 -9.442 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + Ca[13C]O2[18O] 3.612e-10 3.617e-10 -9.442 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) -[14C](-4) 1.254e-33 - [14C]H4 1.254e-33 1.256e-33 -32.902 -32.901 0.001 (0) -[14C](4) 3.414e-15 - H[14C]O3- 2.758e-15 2.523e-15 -14.559 -14.598 -0.039 (0) - [14C]O2 5.738e-16 5.748e-16 -15.241 -15.241 0.001 (0) - CaH[14C]O3+ 5.823e-17 5.342e-17 -16.235 -16.272 -0.037 (0) - H[14C][18O]O2- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) - H[14C]O[18O]O- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) - H[14C]O2[18O]- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) - Ca[14C]O3 3.192e-18 3.198e-18 -17.496 -17.495 0.001 (0) - [14C]O[18O] 2.386e-18 2.390e-18 -17.622 -17.622 0.001 (0) - [14C]O3-2 1.638e-18 1.147e-18 -17.786 -17.940 -0.155 (0) - CaH[14C]O2[18O]+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) - CaH[14C][18O]O2+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) - CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) - Ca[14C]O2[18O] 1.911e-20 1.914e-20 -19.719 -19.718 0.001 (0) - H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) - H[14C]O[18O]2- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) - H[14C][18O]2O- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) - [14C]O2[18O]-2 9.802e-21 6.867e-21 -20.009 -20.163 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.829 -134.829 0.001 (0) +[14C](4) 3.417e-15 + H[14C]O3- 2.760e-15 2.525e-15 -14.559 -14.598 -0.039 (0) + [14C]O2 5.743e-16 5.752e-16 -15.241 -15.240 0.001 (0) + CaH[14C]O3+ 5.828e-17 5.346e-17 -16.234 -16.272 -0.037 (0) + H[14C][18O]O2- 5.506e-18 5.038e-18 -17.259 -17.298 -0.039 (0) + H[14C]O[18O]O- 5.506e-18 5.038e-18 -17.259 -17.298 -0.039 (0) + H[14C]O2[18O]- 5.506e-18 5.038e-18 -17.259 -17.298 -0.039 (0) + Ca[14C]O3 3.195e-18 3.200e-18 -17.496 -17.495 0.001 (0) + [14C]O[18O] 2.388e-18 2.392e-18 -17.622 -17.621 0.001 (0) + [14C]O3-2 1.639e-18 1.148e-18 -17.785 -17.940 -0.155 (0) + CaH[14C]O2[18O]+ 1.163e-19 1.067e-19 -18.935 -18.972 -0.037 (0) + CaH[14C][18O]O2+ 1.163e-19 1.067e-19 -18.935 -18.972 -0.037 (0) + CaH[14C]O[18O]O+ 1.163e-19 1.067e-19 -18.935 -18.972 -0.037 (0) + Ca[14C]O2[18O] 1.912e-20 1.915e-20 -19.718 -19.718 0.001 (0) + H[14C][18O]O[18O]- 1.099e-20 1.005e-20 -19.959 -19.998 -0.039 (0) + H[14C]O[18O]2- 1.099e-20 1.005e-20 -19.959 -19.998 -0.039 (0) + H[14C][18O]2O- 1.099e-20 1.005e-20 -19.959 -19.998 -0.039 (0) + [14C]O2[18O]-2 9.810e-21 6.872e-21 -20.008 -20.163 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -2090,23 +2102,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.455 -67.454 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.456 -70.455 0.001 (0) +[18O](0) 3.234e-17 + O[18O] 3.227e-17 3.232e-17 -16.491 -16.490 0.001 (0) + [18O]2 3.219e-20 3.225e-20 -19.492 -19.492 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.76 -22.62 -2.86 [13C]H4 + [13C]H4(g) -121.69 -124.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -30.04 -32.90 -2.86 [14C]H4 + [14C]H4(g) -131.97 -134.83 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -68.17 -70.46 -2.29 [18O]2 + [18O]2(g) -17.20 -19.49 -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] @@ -2120,14 +2132,14 @@ 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) -17.80 -20.66 -2.86 CH4 + CH4(g) -119.73 -122.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.51 -13.66 -3.15 H2 + H2(g) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.16 -65.06 -2.89 O2 - O[18O](g) -64.86 -67.76 -2.89 O[18O] + O2(g) -11.20 -14.09 -2.89 O2 + O[18O](g) -13.90 -16.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2197,35 +2209,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.72e-05 Ca[13C]O[18O]2(s) 6.89e-11 6.89e-11 1.38e-07 Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.43e-11 - Ca[14C]O3(s) 2.66e-16 2.66e-16 5.33e-13 + Ca[14C]O3(s) 2.67e-16 2.67e-16 5.33e-13 Ca[14C]O2[18O](s) 1.64e-18 1.64e-18 3.28e-15 Ca[14C]O[18O]2(s) 3.37e-21 3.37e-21 6.74e-18 - Ca[14C][18O]3(s) 2.30e-24 2.30e-24 4.61e-21 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9951 permil - R(13C) 1.10574e-02 -10.981 permil - R(14C) 5.38496e-13 45.795 pmc + R(13C) 1.10574e-02 -10.988 permil + R(14C) 5.38899e-13 45.829 pmc R(18O) H2O(l) 1.99518e-03 -4.9966 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(13C) CO2(aq) 1.09783e-02 -18.059 permil - R(14C) CO2(aq) 5.30811e-13 45.141 pmc + R(18O) O2(aq) 1.99518e-03 -4.9966 permil + R(13C) CO2(aq) 1.09782e-02 -18.066 permil + R(14C) CO2(aq) 5.31207e-13 45.175 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9966 permil - R(13C) HCO3- 1.10738e-02 -9.5159 permil - R(14C) HCO3- 5.40087e-13 45.93 pmc + R(13C) HCO3- 1.10737e-02 -9.523 permil + R(14C) HCO3- 5.40491e-13 45.964 pmc 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(13C) CO3-2 1.10578e-02 -10.944 permil + R(14C) CO3-2 5.38940e-13 45.833 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 + R(13C) Calcite 1.10957e-02 -7.5612 permil + R(14C) Calcite 5.42634e-13 46.147 pmc --------------------------------Isotope Alphas--------------------------------- @@ -2235,15 +2246,14 @@ 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 -2.2498e-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 -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 -1.727e-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 3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2255,13 +2265,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.458e-05 6.439e-05 - [14C] 3.145e-15 3.136e-15 + [14C] 3.147e-15 3.138e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.925 Adjusted to redox equilibrium + pe = 11.059 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -2270,7 +2280,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2282,8 +2292,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.782e-20 - CH4 7.782e-20 7.795e-20 -19.109 -19.108 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.985 -122.984 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) @@ -2312,13 +2322,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.061e-13 - H2 5.303e-14 5.311e-14 -13.275 -13.275 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.833 -65.832 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.232 -68.231 0.001 (0) -[13C](-4) 8.544e-22 - [13C]H4 8.544e-22 8.558e-22 -21.068 -21.068 0.001 (0) +H(0) 1.139e-39 + H2 5.694e-40 5.704e-40 -39.245 -39.244 0.001 (0) +O(0) 2.559e-14 + O2 1.274e-14 1.276e-14 -13.895 -13.894 0.001 (0) + O[18O] 5.084e-17 5.093e-17 -16.294 -16.293 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.945 -124.944 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) @@ -2337,26 +2347,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 4.131e-32 - [14C]H4 4.131e-32 4.138e-32 -31.384 -31.383 0.001 (0) -[14C](4) 3.145e-15 - H[14C]O3- 2.541e-15 2.324e-15 -14.595 -14.634 -0.039 (0) - [14C]O2 5.286e-16 5.295e-16 -15.277 -15.276 0.001 (0) - CaH[14C]O3+ 5.365e-17 4.921e-17 -16.270 -16.308 -0.037 (0) - H[14C][18O]O2- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) - H[14C]O[18O]O- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) - H[14C]O2[18O]- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) - Ca[14C]O3 2.941e-18 2.946e-18 -17.532 -17.531 0.001 (0) - [14C]O[18O] 2.198e-18 2.202e-18 -17.658 -17.657 0.001 (0) - [14C]O3-2 1.509e-18 1.057e-18 -17.821 -17.976 -0.155 (0) - CaH[14C]O2[18O]+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) - CaH[14C][18O]O2+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) - CaH[14C]O[18O]O+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) - Ca[14C]O2[18O] 1.760e-20 1.763e-20 -19.754 -19.754 0.001 (0) - H[14C]O[18O]2- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) - H[14C][18O]2O- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) - H[14C][18O]O[18O]- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) - [14C]O2[18O]-2 9.030e-21 6.326e-21 -20.044 -20.199 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.260 -135.259 0.001 (0) +[14C](4) 3.147e-15 + H[14C]O3- 2.542e-15 2.326e-15 -14.595 -14.633 -0.039 (0) + [14C]O2 5.290e-16 5.299e-16 -15.277 -15.276 0.001 (0) + CaH[14C]O3+ 5.369e-17 4.925e-17 -16.270 -16.308 -0.037 (0) + H[14C][18O]O2- 5.073e-18 4.641e-18 -17.295 -17.333 -0.039 (0) + H[14C]O[18O]O- 5.073e-18 4.641e-18 -17.295 -17.333 -0.039 (0) + H[14C]O2[18O]- 5.073e-18 4.641e-18 -17.295 -17.333 -0.039 (0) + Ca[14C]O3 2.943e-18 2.948e-18 -17.531 -17.530 0.001 (0) + [14C]O[18O] 2.200e-18 2.203e-18 -17.658 -17.657 0.001 (0) + [14C]O3-2 1.510e-18 1.058e-18 -17.821 -17.976 -0.155 (0) + CaH[14C]O2[18O]+ 1.071e-19 9.826e-20 -18.970 -19.008 -0.037 (0) + CaH[14C][18O]O2+ 1.071e-19 9.826e-20 -18.970 -19.008 -0.037 (0) + CaH[14C]O[18O]O+ 1.071e-19 9.826e-20 -18.970 -19.008 -0.037 (0) + Ca[14C]O2[18O] 1.762e-20 1.765e-20 -19.754 -19.753 0.001 (0) + H[14C]O[18O]2- 1.012e-20 9.259e-21 -19.995 -20.033 -0.039 (0) + H[14C][18O]2O- 1.012e-20 9.259e-21 -19.995 -20.033 -0.039 (0) + H[14C][18O]O[18O]- 1.012e-20 9.259e-21 -19.995 -20.033 -0.039 (0) + [14C]O2[18O]-2 9.037e-21 6.331e-21 -20.044 -20.199 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -2366,23 +2376,23 @@ 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 -68.232 -68.231 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.233 -71.232 0.001 (0) +[18O](0) 5.095e-17 + O[18O] 5.084e-17 5.093e-17 -16.294 -16.293 0.001 (0) + [18O]2 5.072e-20 5.081e-20 -19.295 -19.294 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.21 -21.07 -2.86 [13C]H4 + [13C]H4(g) -122.08 -124.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -28.52 -31.38 -2.86 [14C]H4 + [14C]H4(g) -132.40 -135.26 -2.86 [14C]H4 [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] - [18O]2(g) -68.94 -71.23 -2.29 [18O]2 + [18O]2(g) -17.00 -19.29 -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] @@ -2396,14 +2406,14 @@ 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) -16.25 -19.11 -2.86 CH4 + CH4(g) -120.12 -122.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.12 -13.27 -3.15 H2 + H2(g) -36.09 -39.24 -3.15 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 -65.83 -2.89 O2 - O[18O](g) -65.64 -68.53 -2.89 O[18O] + O2(g) -11.00 -13.89 -2.89 O2 + O[18O](g) -13.70 -16.59 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2427,6 +2437,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 15. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -2474,8 +2490,8 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.90e-11 6.90e-11 1.38e-07 Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.44e-11 Ca[14C]O3(s) 2.46e-16 2.46e-16 4.91e-13 - Ca[14C]O2[18O](s) 1.51e-18 1.51e-18 3.02e-15 - Ca[14C]O[18O]2(s) 3.10e-21 3.10e-21 6.21e-18 + Ca[14C]O2[18O](s) 1.51e-18 1.51e-18 3.03e-15 + Ca[14C]O[18O]2(s) 3.11e-21 3.11e-21 6.21e-18 Ca[14C][18O]3(s) 2.12e-24 2.12e-24 4.25e-21 --------------------------------Isotope Ratios--------------------------------- @@ -2483,25 +2499,24 @@ Calcite 5.00e-04 Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.995 permil - R(13C) 1.10659e-02 -10.227 permil - R(14C) 4.96082e-13 42.188 pmc + R(13C) 1.10658e-02 -10.234 permil + R(14C) 4.96453e-13 42.219 pmc R(18O) H2O(l) 1.99518e-03 -4.9965 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(13C) CO2(aq) 1.09867e-02 -17.311 permil - R(14C) CO2(aq) 4.89002e-13 41.586 pmc + R(18O) O2(aq) 1.99518e-03 -4.9965 permil + R(13C) CO2(aq) 1.09866e-02 -17.317 permil + R(14C) CO2(aq) 4.89367e-13 41.617 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9965 permil - R(13C) HCO3- 1.10822e-02 -8.7616 permil - R(14C) HCO3- 4.97547e-13 42.312 pmc + R(13C) HCO3- 1.10822e-02 -8.7682 permil + R(14C) HCO3- 4.97919e-13 42.344 pmc R(18O) CO3-2 1.99518e-03 -4.9965 permil - R(13C) CO3-2 1.10663e-02 -10.184 permil - R(14C) CO3-2 4.96120e-13 42.191 pmc - R(13C) CH4(aq) 1.09867e-02 -17.311 permil - R(14C) CH4(aq) 4.89002e-13 41.586 pmc + R(13C) CO3-2 1.10663e-02 -10.191 permil + R(14C) CO3-2 4.96491e-13 42.223 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11042e-02 -6.7983 permil - R(14C) Calcite 4.99520e-13 42.48 pmc + R(13C) Calcite 1.11041e-02 -6.8049 permil + R(14C) Calcite 4.99893e-13 42.512 pmc --------------------------------Isotope Alphas--------------------------------- @@ -2511,15 +2526,14 @@ 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 -2.2434e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-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 -1.5715e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7615e-09 0 Alpha 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 -1.0769e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.6613e-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 @@ -2531,13 +2545,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.463e-05 6.444e-05 - [14C] 2.897e-15 2.889e-15 + [14C] 2.899e-15 2.891e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.912 Adjusted to redox equilibrium + pe = 11.120 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -2546,7 +2560,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 47 (148 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2558,8 +2572,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.101e-20 - CH4 6.101e-20 6.111e-20 -19.215 -19.214 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.468 -123.468 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) @@ -2588,13 +2602,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.979e-14 - H2 4.990e-14 4.998e-14 -13.302 -13.301 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.780 -65.779 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.179 -68.178 0.001 (0) -[13C](-4) 6.703e-22 - [13C]H4 6.703e-22 6.714e-22 -21.174 -21.173 0.001 (0) +H(0) 8.623e-40 + H2 4.311e-40 4.319e-40 -39.365 -39.365 0.001 (0) +O(0) 4.463e-14 + O2 2.223e-14 2.226e-14 -13.653 -13.652 0.001 (0) + O[18O] 8.869e-17 8.883e-17 -16.052 -16.051 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.428 -125.427 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) @@ -2613,26 +2627,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 2.983e-32 - [14C]H4 2.983e-32 2.988e-32 -31.525 -31.525 0.001 (0) -[14C](4) 2.897e-15 - H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039 (0) - [14C]O2 4.870e-16 4.878e-16 -15.312 -15.312 0.001 (0) - CaH[14C]O3+ 4.942e-17 4.534e-17 -16.306 -16.344 -0.037 (0) - H[14C][18O]O2- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) - H[14C]O[18O]O- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) - H[14C]O2[18O]- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) - Ca[14C]O3 2.709e-18 2.714e-18 -17.567 -17.566 0.001 (0) - [14C]O[18O] 2.025e-18 2.028e-18 -17.694 -17.693 0.001 (0) - [14C]O3-2 1.390e-18 9.736e-19 -17.857 -18.012 -0.155 (0) - CaH[14C]O2[18O]+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) - CaH[14C][18O]O2+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) - CaH[14C]O[18O]O+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) - Ca[14C]O2[18O] 1.622e-20 1.624e-20 -19.790 -19.789 0.001 (0) - H[14C][18O]2O- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) - H[14C][18O]O[18O]- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) - H[14C]O[18O]2- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) - [14C]O2[18O]-2 8.319e-21 5.828e-21 -20.080 -20.234 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.779 -135.778 0.001 (0) +[14C](4) 2.899e-15 + H[14C]O3- 2.342e-15 2.143e-15 -14.630 -14.669 -0.039 (0) + [14C]O2 4.874e-16 4.882e-16 -15.312 -15.311 0.001 (0) + CaH[14C]O3+ 4.946e-17 4.537e-17 -16.306 -16.343 -0.037 (0) + H[14C][18O]O2- 4.673e-18 4.275e-18 -17.330 -17.369 -0.039 (0) + H[14C]O[18O]O- 4.673e-18 4.275e-18 -17.330 -17.369 -0.039 (0) + H[14C]O2[18O]- 4.673e-18 4.275e-18 -17.330 -17.369 -0.039 (0) + Ca[14C]O3 2.711e-18 2.716e-18 -17.567 -17.566 0.001 (0) + [14C]O[18O] 2.027e-18 2.030e-18 -17.693 -17.693 0.001 (0) + [14C]O3-2 1.391e-18 9.744e-19 -17.857 -18.011 -0.155 (0) + CaH[14C]O2[18O]+ 9.868e-20 9.052e-20 -19.006 -19.043 -0.037 (0) + CaH[14C][18O]O2+ 9.868e-20 9.052e-20 -19.006 -19.043 -0.037 (0) + CaH[14C]O[18O]O+ 9.868e-20 9.052e-20 -19.006 -19.043 -0.037 (0) + Ca[14C]O2[18O] 1.623e-20 1.626e-20 -19.790 -19.789 0.001 (0) + H[14C][18O]2O- 9.323e-21 8.530e-21 -20.030 -20.069 -0.039 (0) + H[14C][18O]O[18O]- 9.323e-21 8.530e-21 -20.030 -20.069 -0.039 (0) + H[14C]O[18O]2- 9.323e-21 8.530e-21 -20.030 -20.069 -0.039 (0) + [14C]O2[18O]-2 8.325e-21 5.832e-21 -20.080 -20.234 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -2642,23 +2656,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.179 -68.178 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.180 -71.179 0.001 (0) +[18O](0) 8.886e-17 + O[18O] 8.869e-17 8.883e-17 -16.052 -16.051 0.001 (0) + [18O]2 8.847e-20 8.862e-20 -19.053 -19.052 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.31 -21.17 -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) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -28.66 -31.52 -2.86 [14C]H4 + [14C]H4(g) -132.92 -135.78 -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) -68.89 -71.18 -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) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2672,14 +2686,14 @@ 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) -16.35 -19.21 -2.86 CH4 + CH4(g) -120.61 -123.47 -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) -10.15 -13.30 -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) -62.89 -65.78 -2.89 O2 - O[18O](g) -65.59 -68.48 -2.89 O[18O] + O2(g) -10.76 -13.65 -2.89 O2 + O[18O](g) -13.46 -16.35 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2749,35 +2763,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.73e-05 Ca[13C]O[18O]2(s) 6.90e-11 6.90e-11 1.38e-07 Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.45e-11 - Ca[14C]O3(s) 2.26e-16 2.26e-16 4.52e-13 + Ca[14C]O3(s) 2.26e-16 2.26e-16 4.53e-13 Ca[14C]O2[18O](s) 1.39e-18 1.39e-18 2.79e-15 Ca[14C]O[18O]2(s) 2.86e-21 2.86e-21 5.72e-18 - Ca[14C][18O]3(s) 1.96e-24 1.95e-24 3.91e-21 + Ca[14C][18O]3(s) 1.96e-24 1.96e-24 3.91e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9948 permil - R(13C) 1.10736e-02 -9.5335 permil - R(14C) 4.57008e-13 38.865 pmc + R(13C) 1.10735e-02 -9.5395 permil + R(14C) 4.57349e-13 38.894 pmc R(18O) H2O(l) 1.99518e-03 -4.9963 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(13C) CO2(aq) 1.09944e-02 -16.622 permil - R(14C) CO2(aq) 4.50485e-13 38.31 pmc + R(18O) O2(aq) 1.99518e-03 -4.9963 permil + R(13C) CO2(aq) 1.09943e-02 -16.628 permil + R(14C) CO2(aq) 4.50822e-13 38.339 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9963 permil - R(13C) HCO3- 1.10900e-02 -8.0665 permil - R(14C) HCO3- 4.58358e-13 38.98 pmc + R(13C) HCO3- 1.10899e-02 -8.0726 permil + R(14C) HCO3- 4.58700e-13 39.009 pmc 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(13C) CO3-2 1.10740e-02 -9.4961 permil + R(14C) CO3-2 4.57385e-13 38.897 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 + R(13C) Calcite 1.11119e-02 -6.1079 permil + R(14C) Calcite 4.60519e-13 39.164 pmc --------------------------------Isotope Alphas--------------------------------- @@ -2787,15 +2800,14 @@ 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 -2.2623e-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 -1.7213e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6007e-09 0 Alpha 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 -8.3267e-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 @@ -2807,22 +2819,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.467e-05 6.448e-05 - [14C] 2.669e-15 2.661e-15 + [14C] 2.671e-15 2.663e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.900 Adjusted to redox equilibrium + pe = 11.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2834,8 +2846,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.909e-20 - CH4 4.909e-20 4.917e-20 -19.309 -19.308 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.628 -123.628 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -2858,27 +2870,27 @@ Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + CaH[13C]O3+ 1.102e-06 1.010e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) + Ca[13C]O3 6.047e-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) 9.451e-14 - H2 4.726e-14 4.733e-14 -13.326 -13.325 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.733 -65.732 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.132 -68.131 0.001 (0) -[13C](-4) 5.397e-22 - [13C]H4 5.397e-22 5.406e-22 -21.268 -21.267 0.001 (0) +H(0) 7.865e-40 + H2 3.932e-40 3.939e-40 -39.405 -39.405 0.001 (0) +O(0) 5.364e-14 + O2 2.672e-14 2.676e-14 -13.573 -13.573 0.001 (0) + O[18O] 1.066e-16 1.068e-16 -15.972 -15.972 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.587 -125.586 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + CaH[13C]O3+ 1.102e-06 1.010e-06 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) - Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) + Ca[13C]O3 6.047e-08 6.057e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) @@ -2889,26 +2901,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 2.211e-32 - [14C]H4 2.211e-32 2.215e-32 -31.655 -31.655 0.001 (0) -[14C](4) 2.669e-15 - H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039 (0) - [14C]O2 4.486e-16 4.494e-16 -15.348 -15.347 0.001 (0) - CaH[14C]O3+ 4.553e-17 4.176e-17 -16.342 -16.379 -0.037 (0) - H[14C][18O]O2- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) - H[14C]O2[18O]- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) - Ca[14C]O3 2.496e-18 2.500e-18 -17.603 -17.602 0.001 (0) - [14C]O[18O] 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) - [14C]O3-2 1.280e-18 8.969e-19 -17.893 -18.047 -0.155 (0) - CaH[14C]O2[18O]+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) - CaH[14C][18O]O2+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) - Ca[14C]O2[18O] 1.494e-20 1.496e-20 -19.826 -19.825 0.001 (0) - H[14C][18O]O[18O]- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) - H[14C]O[18O]2- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) - H[14C][18O]2O- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) - [14C]O2[18O]-2 7.664e-21 5.369e-21 -20.116 -20.270 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.974 -135.974 0.001 (0) +[14C](4) 2.671e-15 + H[14C]O3- 2.158e-15 1.974e-15 -14.666 -14.705 -0.039 (0) + [14C]O2 4.490e-16 4.497e-16 -15.348 -15.347 0.001 (0) + CaH[14C]O3+ 4.556e-17 4.180e-17 -16.341 -16.379 -0.037 (0) + H[14C][18O]O2- 4.305e-18 3.938e-18 -17.366 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.305e-18 3.938e-18 -17.366 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.305e-18 3.938e-18 -17.366 -17.405 -0.039 (0) + Ca[14C]O3 2.498e-18 2.502e-18 -17.602 -17.602 0.001 (0) + [14C]O[18O] 1.867e-18 1.870e-18 -17.729 -17.728 0.001 (0) + [14C]O3-2 1.281e-18 8.976e-19 -17.892 -18.047 -0.155 (0) + CaH[14C]O2[18O]+ 9.091e-20 8.339e-20 -19.041 -19.079 -0.037 (0) + CaH[14C][18O]O2+ 9.091e-20 8.339e-20 -19.041 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.091e-20 8.339e-20 -19.041 -19.079 -0.037 (0) + Ca[14C]O2[18O] 1.495e-20 1.498e-20 -19.825 -19.825 0.001 (0) + H[14C][18O]O[18O]- 8.589e-21 7.858e-21 -20.066 -20.105 -0.039 (0) + H[14C]O[18O]2- 8.589e-21 7.858e-21 -20.066 -20.105 -0.039 (0) + H[14C][18O]2O- 8.589e-21 7.858e-21 -20.066 -20.105 -0.039 (0) + [14C]O2[18O]-2 7.669e-21 5.373e-21 -20.115 -20.270 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -2918,44 +2930,44 @@ 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 -68.132 -68.131 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.133 -71.132 0.001 (0) +[18O](0) 1.068e-16 + O[18O] 1.066e-16 1.068e-16 -15.972 -15.972 0.001 (0) + [18O]2 1.063e-19 1.065e-19 -18.973 -18.973 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.41 -21.27 -2.86 [13C]H4 + [13C]H4(g) -122.73 -125.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 + [14C]H4(g) -133.11 -135.97 -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) -68.84 -71.13 -2.29 [18O]2 + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] + Ca[14C]O2[18O](s) -14.55 -6.85 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.45 -19.31 -2.86 CH4 + CH4(g) -120.77 -123.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.17 -13.32 -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) -62.84 -65.73 -2.89 O2 - O[18O](g) -65.54 -68.43 -2.89 O[18O] + O2(g) -10.68 -13.57 -2.89 O2 + O[18O](g) -13.38 -16.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3025,35 +3037,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.73e-05 Ca[13C]O[18O]2(s) 6.91e-11 6.91e-11 1.38e-07 Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.45e-11 - Ca[14C]O3(s) 2.08e-16 2.08e-16 4.17e-13 + Ca[14C]O3(s) 2.09e-16 2.09e-16 4.17e-13 Ca[14C]O2[18O](s) 1.28e-18 1.28e-18 2.57e-15 - Ca[14C]O[18O]2(s) 2.63e-21 2.63e-21 5.27e-18 - Ca[14C][18O]3(s) 1.80e-24 1.80e-24 3.60e-21 + Ca[14C]O[18O]2(s) 2.64e-21 2.64e-21 5.27e-18 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9947 permil - R(13C) 1.10808e-02 -8.8939 permil - R(14C) 4.21011e-13 35.804 pmc + R(13C) 1.10807e-02 -8.8995 permil + R(14C) 4.21326e-13 35.83 pmc R(18O) H2O(l) 1.99518e-03 -4.9962 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(13C) CO2(aq) 1.10015e-02 -15.987 permil - R(14C) CO2(aq) 4.15002e-13 35.293 pmc + R(18O) O2(aq) 1.99518e-03 -4.9962 permil + R(13C) CO2(aq) 1.10014e-02 -15.992 permil + R(14C) CO2(aq) 4.15313e-13 35.319 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9962 permil - R(13C) HCO3- 1.10972e-02 -7.4261 permil - R(14C) HCO3- 4.22255e-13 35.909 pmc + R(13C) HCO3- 1.10971e-02 -7.4316 permil + R(14C) HCO3- 4.22570e-13 35.936 pmc R(18O) CO3-2 1.99518e-03 -4.9962 permil - R(13C) CO3-2 1.10812e-02 -8.8505 permil - R(14C) CO3-2 4.21044e-13 35.806 pmc - R(13C) CH4(aq) 1.10015e-02 -15.987 permil - R(14C) CH4(aq) 4.15002e-13 35.293 pmc + R(13C) CO3-2 1.10812e-02 -8.8561 permil + R(14C) CO3-2 4.21358e-13 35.833 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11192e-02 -5.4601 permil - R(14C) Calcite 4.23929e-13 36.052 pmc + R(13C) Calcite 1.11191e-02 -5.4657 permil + R(14C) Calcite 4.24246e-13 36.079 pmc --------------------------------Isotope Alphas--------------------------------- @@ -3063,15 +3074,14 @@ 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 -2.2752e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7578e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5922e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-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 @@ -3083,22 +3093,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.471e-05 6.453e-05 - [14C] 2.459e-15 2.452e-15 + [14C] 2.461e-15 2.453e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.801 Adjusted to redox equilibrium + pe = 11.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.545e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 17 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3110,8 +3120,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.891e-21 - CH4 7.891e-21 7.904e-21 -20.103 -20.102 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.996 -123.995 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) @@ -3140,15 +3150,15 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.985e-14 - H2 2.992e-14 2.997e-14 -13.524 -13.523 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.336 -65.335 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.735 -67.734 0.001 (0) -[13C](-4) 8.681e-23 - [13C]H4 8.681e-23 8.696e-23 -22.061 -22.061 0.001 (0) +H(0) 6.364e-40 + H2 3.182e-40 3.187e-40 -39.497 -39.497 0.001 (0) +O(0) 8.194e-14 + O2 4.081e-14 4.088e-14 -13.389 -13.389 0.001 (0) + O[18O] 1.628e-16 1.631e-16 -15.788 -15.788 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.955 -125.954 0.001 (0) [13C](4) 6.471e-05 - H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0) + H[13C]O3- 5.220e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.097e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) H[13C][18O]O2- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) @@ -3165,26 +3175,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 3.275e-33 - [14C]H4 3.275e-33 3.280e-33 -32.485 -32.484 0.001 (0) -[14C](4) 2.459e-15 - H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039 (0) - [14C]O2 4.133e-16 4.140e-16 -15.384 -15.383 0.001 (0) - CaH[14C]O3+ 4.194e-17 3.847e-17 -16.377 -16.415 -0.037 (0) - H[14C][18O]O2- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) - H[14C]O[18O]O- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) - H[14C]O2[18O]- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) - Ca[14C]O3 2.299e-18 2.303e-18 -17.638 -17.638 0.001 (0) - [14C]O[18O] 1.719e-18 1.721e-18 -17.765 -17.764 0.001 (0) - [14C]O3-2 1.179e-18 8.263e-19 -17.928 -18.083 -0.155 (0) - CaH[14C]O2[18O]+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) - CaH[14C][18O]O2+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) - CaH[14C]O[18O]O+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) - Ca[14C]O2[18O] 1.376e-20 1.379e-20 -19.861 -19.861 0.001 (0) - H[14C]O[18O]2- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) - H[14C][18O]2O- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) - H[14C][18O]O[18O]- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) - [14C]O2[18O]-2 7.060e-21 4.946e-21 -20.151 -20.306 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.378 -136.377 0.001 (0) +[14C](4) 2.461e-15 + H[14C]O3- 1.988e-15 1.818e-15 -14.702 -14.740 -0.039 (0) + [14C]O2 4.136e-16 4.143e-16 -15.383 -15.383 0.001 (0) + CaH[14C]O3+ 4.197e-17 3.850e-17 -16.377 -16.414 -0.037 (0) + H[14C][18O]O2- 3.966e-18 3.628e-18 -17.402 -17.440 -0.039 (0) + H[14C]O[18O]O- 3.966e-18 3.628e-18 -17.402 -17.440 -0.039 (0) + H[14C]O2[18O]- 3.966e-18 3.628e-18 -17.402 -17.440 -0.039 (0) + Ca[14C]O3 2.301e-18 2.305e-18 -17.638 -17.637 0.001 (0) + [14C]O[18O] 1.720e-18 1.723e-18 -17.765 -17.764 0.001 (0) + [14C]O3-2 1.180e-18 8.269e-19 -17.928 -18.083 -0.155 (0) + CaH[14C]O2[18O]+ 8.374e-20 7.682e-20 -19.077 -19.115 -0.037 (0) + CaH[14C][18O]O2+ 8.374e-20 7.682e-20 -19.077 -19.115 -0.037 (0) + CaH[14C]O[18O]O+ 8.374e-20 7.682e-20 -19.077 -19.115 -0.037 (0) + Ca[14C]O2[18O] 1.377e-20 1.380e-20 -19.861 -19.860 0.001 (0) + H[14C]O[18O]2- 7.912e-21 7.239e-21 -20.102 -20.140 -0.039 (0) + H[14C][18O]2O- 7.912e-21 7.239e-21 -20.102 -20.140 -0.039 (0) + H[14C][18O]O[18O]- 7.912e-21 7.239e-21 -20.102 -20.140 -0.039 (0) + [14C]O2[18O]-2 7.065e-21 4.950e-21 -20.151 -20.305 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -3194,23 +3204,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.735 -67.734 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.736 -70.735 0.001 (0) +[18O](0) 1.632e-16 + O[18O] 1.628e-16 1.631e-16 -15.788 -15.788 0.001 (0) + [18O]2 1.624e-19 1.627e-19 -18.789 -18.789 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.20 -22.06 -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) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -29.62 -32.48 -2.86 [14C]H4 + [14C]H4(g) -133.52 -136.38 -2.86 [14C]H4 [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] - [18O]2(g) -68.44 -70.74 -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] @@ -3224,14 +3234,14 @@ 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) -17.24 -20.10 -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) -10.37 -13.52 -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) -62.44 -65.34 -2.89 O2 - O[18O](g) -65.14 -68.04 -2.89 O[18O] + O2(g) -10.50 -13.39 -2.89 O2 + O[18O](g) -13.20 -16.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3255,6 +3265,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 18. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3302,34 +3318,33 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.91e-11 6.91e-11 1.38e-07 Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.46e-11 Ca[14C]O3(s) 1.92e-16 1.92e-16 3.84e-13 - Ca[14C]O2[18O](s) 1.18e-18 1.18e-18 2.36e-15 - Ca[14C]O[18O]2(s) 2.43e-21 2.43e-21 4.85e-18 - Ca[14C][18O]3(s) 1.66e-24 1.66e-24 3.32e-21 + Ca[14C]O2[18O](s) 1.18e-18 1.18e-18 2.37e-15 + Ca[14C]O[18O]2(s) 2.43e-21 2.43e-21 4.86e-18 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9946 permil - R(13C) 1.10874e-02 -8.3046 permil - R(14C) 3.87850e-13 32.984 pmc + R(13C) 1.10873e-02 -8.3097 permil + R(14C) 3.88140e-13 33.008 pmc R(18O) H2O(l) 1.99518e-03 -4.9961 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(13C) CO2(aq) 1.10080e-02 -15.402 permil - R(14C) CO2(aq) 3.82314e-13 32.513 pmc + R(18O) O2(aq) 1.99518e-03 -4.9961 permil + R(13C) CO2(aq) 1.10079e-02 -15.407 permil + R(14C) CO2(aq) 3.82600e-13 32.537 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9961 permil - R(13C) HCO3- 1.11038e-02 -6.8359 permil - R(14C) HCO3- 3.88995e-13 33.081 pmc + R(13C) HCO3- 1.11037e-02 -6.841 permil + R(14C) HCO3- 3.89286e-13 33.106 pmc R(18O) CO3-2 1.99518e-03 -4.9961 permil - R(13C) CO3-2 1.10878e-02 -8.2611 permil - R(14C) CO3-2 3.87880e-13 32.986 pmc - R(13C) CH4(aq) 1.10080e-02 -15.402 permil - R(14C) CH4(aq) 3.82314e-13 32.513 pmc + R(13C) CO3-2 1.10878e-02 -8.2663 permil + R(14C) CO3-2 3.88170e-13 33.011 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11258e-02 -4.8688 permil - R(14C) Calcite 3.90538e-13 33.212 pmc + R(13C) Calcite 1.11257e-02 -4.8739 permil + R(14C) Calcite 3.90830e-13 33.237 pmc --------------------------------Isotope Alphas--------------------------------- @@ -3339,15 +3354,14 @@ 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 -2.2832e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-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 -1.7076e-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 -1.7764e-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 @@ -3359,22 +3373,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.475e-05 6.456e-05 - [14C] 2.265e-15 2.259e-15 + [14C] 2.267e-15 2.260e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.797 Adjusted to redox equilibrium + pe = 11.208 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.545e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 36 (137 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3386,8 +3400,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.265e-21 - CH4 7.265e-21 7.276e-21 -20.139 -20.138 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.174 -124.173 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) @@ -3416,13 +3430,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.862e-14 - H2 2.931e-14 2.936e-14 -13.533 -13.532 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.318 -65.317 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.717 -67.716 0.001 (0) -[13C](-4) 7.997e-23 - [13C]H4 7.997e-23 8.010e-23 -22.097 -22.096 0.001 (0) +H(0) 5.746e-40 + H2 2.873e-40 2.878e-40 -39.542 -39.541 0.001 (0) +O(0) 1.005e-13 + O2 5.005e-14 5.014e-14 -13.301 -13.300 0.001 (0) + O[18O] 1.997e-16 2.001e-16 -15.700 -15.699 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.132 -126.131 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) @@ -3431,7 +3445,7 @@ O(0) 0.000e+00 H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.559e-08 4.566e-08 -7.341 -7.340 0.001 (0) + [13C]O[18O] 4.558e-08 4.566e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0) CaH[13C]O2[18O]+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) @@ -3441,26 +3455,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) -[14C](-4) 2.777e-33 - [14C]H4 2.777e-33 2.782e-33 -32.556 -32.556 0.001 (0) -[14C](4) 2.265e-15 - H[14C]O3- 1.830e-15 1.674e-15 -14.738 -14.776 -0.039 (0) - [14C]O2 3.807e-16 3.814e-16 -15.419 -15.419 0.001 (0) - CaH[14C]O3+ 3.864e-17 3.544e-17 -16.413 -16.450 -0.037 (0) - H[14C][18O]O2- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) - H[14C]O[18O]O- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) - H[14C]O2[18O]- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) - Ca[14C]O3 2.118e-18 2.122e-18 -17.674 -17.673 0.001 (0) - [14C]O[18O] 1.583e-18 1.586e-18 -17.800 -17.800 0.001 (0) - [14C]O3-2 1.087e-18 7.612e-19 -17.964 -18.118 -0.155 (0) - CaH[14C]O2[18O]+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) - CaH[14C][18O]O2+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) - CaH[14C]O[18O]O+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) - Ca[14C]O2[18O] 1.268e-20 1.270e-20 -19.897 -19.896 0.001 (0) - H[14C][18O]2O- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) - H[14C][18O]O[18O]- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) - H[14C]O[18O]2- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) - [14C]O2[18O]-2 6.504e-21 4.556e-21 -20.187 -20.341 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.591 -136.590 0.001 (0) +[14C](4) 2.267e-15 + H[14C]O3- 1.831e-15 1.675e-15 -14.737 -14.776 -0.039 (0) + [14C]O2 3.810e-16 3.816e-16 -15.419 -15.418 0.001 (0) + CaH[14C]O3+ 3.867e-17 3.547e-17 -16.413 -16.450 -0.037 (0) + H[14C][18O]O2- 3.653e-18 3.342e-18 -17.437 -17.476 -0.039 (0) + H[14C]O[18O]O- 3.653e-18 3.342e-18 -17.437 -17.476 -0.039 (0) + H[14C]O2[18O]- 3.653e-18 3.342e-18 -17.437 -17.476 -0.039 (0) + Ca[14C]O3 2.120e-18 2.123e-18 -17.674 -17.673 0.001 (0) + [14C]O[18O] 1.584e-18 1.587e-18 -17.800 -17.799 0.001 (0) + [14C]O3-2 1.087e-18 7.618e-19 -17.964 -18.118 -0.155 (0) + CaH[14C]O2[18O]+ 7.715e-20 7.077e-20 -19.113 -19.150 -0.037 (0) + CaH[14C][18O]O2+ 7.715e-20 7.077e-20 -19.113 -19.150 -0.037 (0) + CaH[14C]O[18O]O+ 7.715e-20 7.077e-20 -19.113 -19.150 -0.037 (0) + Ca[14C]O2[18O] 1.269e-20 1.271e-20 -19.897 -19.896 0.001 (0) + H[14C][18O]2O- 7.289e-21 6.669e-21 -20.137 -20.176 -0.039 (0) + H[14C][18O]O[18O]- 7.289e-21 6.669e-21 -20.137 -20.176 -0.039 (0) + H[14C]O[18O]2- 7.289e-21 6.669e-21 -20.137 -20.176 -0.039 (0) + [14C]O2[18O]-2 6.509e-21 4.560e-21 -20.187 -20.341 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -3470,23 +3484,23 @@ 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 -67.717 -67.716 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.718 -70.717 0.001 (0) +[18O](0) 2.001e-16 + O[18O] 1.997e-16 2.001e-16 -15.700 -15.699 0.001 (0) + [18O]2 1.992e-19 1.996e-19 -18.701 -18.700 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.24 -22.10 -2.86 [13C]H4 + [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 + [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 + [14C]H4(g) -133.73 -136.59 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -68.43 -70.72 -2.29 [18O]2 + [18O]2(g) -16.41 -18.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3500,14 +3514,14 @@ 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) -17.28 -20.14 -2.86 CH4 + CH4(g) -121.31 -124.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.38 -13.53 -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) -62.42 -65.32 -2.89 O2 - O[18O](g) -65.12 -68.02 -2.89 O[18O] + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3531,6 +3545,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 19. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3579,33 +3599,32 @@ Calcite 5.00e-04 Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.46e-11 Ca[14C]O3(s) 1.77e-16 1.77e-16 3.54e-13 Ca[14C]O2[18O](s) 1.09e-18 1.09e-18 2.18e-15 - Ca[14C]O[18O]2(s) 2.23e-21 2.23e-21 4.47e-18 - Ca[14C][18O]3(s) 1.53e-24 1.53e-24 3.06e-21 + Ca[14C]O[18O]2(s) 2.24e-21 2.24e-21 4.47e-18 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9944 permil - R(13C) 1.10934e-02 -7.7616 permil - R(14C) 3.57300e-13 30.386 pmc + R(13C) 1.10934e-02 -7.7663 permil + R(14C) 3.57567e-13 30.408 pmc R(18O) H2O(l) 1.99518e-03 -4.9959 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(13C) CO2(aq) 1.10140e-02 -14.863 permil - R(14C) CO2(aq) 3.52201e-13 29.952 pmc + R(18O) O2(aq) 1.99518e-03 -4.9959 permil + R(13C) CO2(aq) 1.10140e-02 -14.867 permil + R(14C) CO2(aq) 3.52464e-13 29.974 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9959 permil - R(13C) HCO3- 1.11099e-02 -6.292 permil - R(14C) HCO3- 3.58355e-13 30.475 pmc + R(13C) HCO3- 1.11098e-02 -6.2967 permil + R(14C) HCO3- 3.58623e-13 30.498 pmc R(18O) CO3-2 1.99518e-03 -4.9959 permil - R(13C) CO3-2 1.10939e-02 -7.7181 permil - R(14C) CO3-2 3.57328e-13 30.388 pmc - R(13C) CH4(aq) 1.10140e-02 -14.863 permil - R(14C) CH4(aq) 3.52201e-13 29.952 pmc + R(13C) CO3-2 1.10939e-02 -7.7228 permil + R(14C) CO3-2 3.57595e-13 30.411 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11319e-02 -4.3238 permil - R(14C) Calcite 3.59776e-13 30.596 pmc + R(13C) Calcite 1.11318e-02 -4.3286 permil + R(14C) Calcite 3.60045e-13 30.619 pmc --------------------------------Isotope Alphas--------------------------------- @@ -3615,15 +3634,14 @@ 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 -2.2856e-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 -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 -1.7324e-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 4.885e-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 @@ -3635,22 +3653,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.479e-05 6.460e-05 - [14C] 2.087e-15 2.081e-15 + [14C] 2.088e-15 2.082e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.829 Adjusted to redox equilibrium + pe = 11.243 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.545e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 102 (203 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3662,8 +3680,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.311e-20 - CH4 1.311e-20 1.313e-20 -19.882 -19.882 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.453 -124.453 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) @@ -3692,13 +3710,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.795e-14 - H2 3.397e-14 3.403e-14 -13.469 -13.468 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.446 -65.445 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) -[13C](-4) 1.444e-22 - [13C]H4 1.444e-22 1.446e-22 -21.840 -21.840 0.001 (0) +H(0) 4.891e-40 + H2 2.446e-40 2.450e-40 -39.612 -39.611 0.001 (0) +O(0) 1.387e-13 + O2 6.907e-14 6.919e-14 -13.161 -13.160 0.001 (0) + O[18O] 2.756e-16 2.761e-16 -15.560 -15.559 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.411 -126.411 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) @@ -3717,26 +3735,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 4.618e-33 - [14C]H4 4.618e-33 4.625e-33 -32.336 -32.335 0.001 (0) -[14C](4) 2.087e-15 - H[14C]O3- 1.686e-15 1.542e-15 -14.773 -14.812 -0.039 (0) - [14C]O2 3.507e-16 3.513e-16 -15.455 -15.454 0.001 (0) - CaH[14C]O3+ 3.559e-17 3.265e-17 -16.449 -16.486 -0.037 (0) - H[14C][18O]O2- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) - H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) - H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) - Ca[14C]O3 1.951e-18 1.955e-18 -17.710 -17.709 0.001 (0) - [14C]O[18O] 1.458e-18 1.461e-18 -17.836 -17.835 0.001 (0) - [14C]O3-2 1.001e-18 7.012e-19 -18.000 -18.154 -0.155 (0) - CaH[14C]O2[18O]+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) - CaH[14C][18O]O2+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) - CaH[14C]O[18O]O+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) - Ca[14C]O2[18O] 1.168e-20 1.170e-20 -19.933 -19.932 0.001 (0) - H[14C][18O]O[18O]- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) - H[14C]O[18O]2- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) - H[14C][18O]2O- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) - [14C]O2[18O]-2 5.991e-21 4.197e-21 -20.222 -20.377 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.906 -136.905 0.001 (0) +[14C](4) 2.088e-15 + H[14C]O3- 1.687e-15 1.543e-15 -14.773 -14.812 -0.039 (0) + [14C]O2 3.510e-16 3.516e-16 -15.455 -15.454 0.001 (0) + CaH[14C]O3+ 3.562e-17 3.268e-17 -16.448 -16.486 -0.037 (0) + H[14C][18O]O2- 3.366e-18 3.079e-18 -17.473 -17.512 -0.039 (0) + H[14C]O[18O]O- 3.366e-18 3.079e-18 -17.473 -17.512 -0.039 (0) + H[14C]O2[18O]- 3.366e-18 3.079e-18 -17.473 -17.512 -0.039 (0) + Ca[14C]O3 1.953e-18 1.956e-18 -17.709 -17.709 0.001 (0) + [14C]O[18O] 1.460e-18 1.462e-18 -17.836 -17.835 0.001 (0) + [14C]O3-2 1.002e-18 7.018e-19 -17.999 -18.154 -0.155 (0) + CaH[14C]O2[18O]+ 7.107e-20 6.520e-20 -19.148 -19.186 -0.037 (0) + CaH[14C][18O]O2+ 7.107e-20 6.520e-20 -19.148 -19.186 -0.037 (0) + CaH[14C]O[18O]O+ 7.107e-20 6.520e-20 -19.148 -19.186 -0.037 (0) + Ca[14C]O2[18O] 1.169e-20 1.171e-20 -19.932 -19.932 0.001 (0) + H[14C][18O]O[18O]- 6.715e-21 6.143e-21 -20.173 -20.212 -0.039 (0) + H[14C]O[18O]2- 6.715e-21 6.143e-21 -20.173 -20.212 -0.039 (0) + H[14C][18O]2O- 6.715e-21 6.143e-21 -20.173 -20.212 -0.039 (0) + [14C]O2[18O]-2 5.996e-21 4.200e-21 -20.222 -20.377 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -3746,23 +3764,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.846 -70.845 0.001 (0) +[18O](0) 2.762e-16 + O[18O] 2.756e-16 2.761e-16 -15.560 -15.559 0.001 (0) + [18O]2 2.750e-19 2.754e-19 -18.561 -18.560 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.98 -21.84 -2.86 [13C]H4 + [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -29.47 -32.33 -2.86 [14C]H4 + [14C]H4(g) -134.05 -136.91 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] - [18O]2(g) -68.56 -70.85 -2.29 [18O]2 + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3776,14 +3794,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.02 -19.88 -2.86 CH4 + CH4(g) -121.59 -124.45 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -3.15 H2 + H2(g) -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) -62.55 -65.45 -2.89 O2 - O[18O](g) -65.25 -68.15 -2.89 O[18O] + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3856,32 +3874,31 @@ Calcite 5.00e-04 Ca[14C]O3(s) 1.63e-16 1.63e-16 3.26e-13 Ca[14C]O2[18O](s) 1.00e-18 1.00e-18 2.01e-15 Ca[14C]O[18O]2(s) 2.06e-21 2.06e-21 4.12e-18 - Ca[14C][18O]3(s) 1.41e-24 1.41e-24 2.82e-21 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9943 permil - R(13C) 1.10990e-02 -7.2611 permil - R(14C) 3.29157e-13 27.992 pmc + R(13C) 1.10990e-02 -7.2655 permil + R(14C) 3.29403e-13 28.013 pmc R(18O) H2O(l) 1.99518e-03 -4.9958 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(13C) CO2(aq) 1.10196e-02 -14.366 permil - R(14C) CO2(aq) 3.24459e-13 27.593 pmc + R(18O) O2(aq) 1.99518e-03 -4.9958 permil + R(13C) CO2(aq) 1.10195e-02 -14.37 permil + R(14C) CO2(aq) 3.24701e-13 27.613 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9958 permil - R(13C) HCO3- 1.11155e-02 -5.7908 permil - R(14C) HCO3- 3.30129e-13 28.075 pmc + R(13C) HCO3- 1.11154e-02 -5.7952 permil + R(14C) HCO3- 3.30376e-13 28.096 pmc R(18O) CO3-2 1.99518e-03 -4.9958 permil - R(13C) CO3-2 1.10995e-02 -7.2176 permil - R(14C) CO3-2 3.29182e-13 27.994 pmc - R(13C) CH4(aq) 1.10196e-02 -14.366 permil - R(14C) CH4(aq) 3.24459e-13 27.593 pmc + R(13C) CO3-2 1.10995e-02 -7.222 permil + R(14C) CO3-2 3.29428e-13 28.015 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11375e-02 -3.8217 permil - R(14C) Calcite 3.31438e-13 28.186 pmc + R(13C) Calcite 1.11374e-02 -3.826 permil + R(14C) Calcite 3.31686e-13 28.207 pmc --------------------------------Isotope Alphas--------------------------------- @@ -3891,15 +3908,14 @@ 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 -2.2508e-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 -4.5519e-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 -1.6765e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6444e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-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 @@ -3911,22 +3927,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.482e-05 6.463e-05 - [14C] 1.922e-15 1.917e-15 + [14C] 1.924e-15 1.918e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.872 Adjusted to redox equilibrium + pe = 11.225 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.545e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 63 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3938,8 +3954,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.899e-20 - CH4 2.899e-20 2.903e-20 -19.538 -19.537 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.313 -124.313 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) @@ -3968,13 +3984,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.285e-14 - H2 4.143e-14 4.149e-14 -13.383 -13.382 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.618 -65.618 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.017 -68.017 0.001 (0) -[13C](-4) 3.194e-22 - [13C]H4 3.194e-22 3.199e-22 -21.496 -21.495 0.001 (0) +H(0) 5.302e-40 + H2 2.651e-40 2.655e-40 -39.577 -39.576 0.001 (0) +O(0) 1.181e-13 + O2 5.879e-14 5.889e-14 -13.231 -13.230 0.001 (0) + O[18O] 2.346e-16 2.350e-16 -15.630 -15.629 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.271 -126.270 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) @@ -3993,26 +4009,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 9.405e-33 - [14C]H4 9.405e-33 9.421e-33 -32.027 -32.026 0.001 (0) -[14C](4) 1.922e-15 - H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039 (0) - [14C]O2 3.231e-16 3.236e-16 -15.491 -15.490 0.001 (0) - CaH[14C]O3+ 3.279e-17 3.008e-17 -16.484 -16.522 -0.037 (0) - H[14C][18O]O2- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) - H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) - H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) - Ca[14C]O3 1.798e-18 1.801e-18 -17.745 -17.745 0.001 (0) - [14C]O[18O] 1.344e-18 1.346e-18 -17.872 -17.871 0.001 (0) - [14C]O3-2 9.221e-19 6.460e-19 -18.035 -18.190 -0.155 (0) - CaH[14C]O2[18O]+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) - CaH[14C][18O]O2+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) - CaH[14C]O[18O]O+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) - Ca[14C]O2[18O] 1.076e-20 1.078e-20 -19.968 -19.967 0.001 (0) - H[14C]O[18O]2- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) - H[14C][18O]2O- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) - H[14C][18O]O[18O]- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) - [14C]O2[18O]-2 5.520e-21 3.867e-21 -20.258 -20.413 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.802 -136.801 0.001 (0) +[14C](4) 1.924e-15 + H[14C]O3- 1.554e-15 1.422e-15 -14.809 -14.847 -0.039 (0) + [14C]O2 3.234e-16 3.239e-16 -15.490 -15.490 0.001 (0) + CaH[14C]O3+ 3.282e-17 3.010e-17 -16.484 -16.521 -0.037 (0) + H[14C][18O]O2- 3.101e-18 2.837e-18 -17.509 -17.547 -0.039 (0) + H[14C]O[18O]O- 3.101e-18 2.837e-18 -17.509 -17.547 -0.039 (0) + H[14C]O2[18O]- 3.101e-18 2.837e-18 -17.509 -17.547 -0.039 (0) + Ca[14C]O3 1.799e-18 1.802e-18 -17.745 -17.744 0.001 (0) + [14C]O[18O] 1.345e-18 1.347e-18 -17.871 -17.871 0.001 (0) + [14C]O3-2 9.228e-19 6.465e-19 -18.035 -18.189 -0.155 (0) + CaH[14C]O2[18O]+ 6.547e-20 6.006e-20 -19.184 -19.221 -0.037 (0) + CaH[14C][18O]O2+ 6.547e-20 6.006e-20 -19.184 -19.221 -0.037 (0) + CaH[14C]O[18O]O+ 6.547e-20 6.006e-20 -19.184 -19.221 -0.037 (0) + Ca[14C]O2[18O] 1.077e-20 1.079e-20 -19.968 -19.967 0.001 (0) + H[14C]O[18O]2- 6.186e-21 5.659e-21 -20.209 -20.247 -0.039 (0) + H[14C][18O]2O- 6.186e-21 5.659e-21 -20.209 -20.247 -0.039 (0) + H[14C][18O]O[18O]- 6.186e-21 5.659e-21 -20.209 -20.247 -0.039 (0) + [14C]O2[18O]-2 5.524e-21 3.870e-21 -20.258 -20.412 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -4022,23 +4038,23 @@ 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 -68.017 -68.017 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.018 -71.018 0.001 (0) +[18O](0) 2.351e-16 + O[18O] 2.346e-16 2.350e-16 -15.630 -15.629 0.001 (0) + [18O]2 2.340e-19 2.344e-19 -18.631 -18.630 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.63 -21.49 -2.86 [13C]H4 + [13C]H4(g) -123.41 -126.27 -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) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -29.17 -32.03 -2.86 [14C]H4 + [14C]H4(g) -133.94 -136.80 -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) -68.73 -71.02 -2.29 [18O]2 + [18O]2(g) -16.34 -18.63 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4052,14 +4068,14 @@ 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) -16.68 -19.54 -2.86 CH4 + CH4(g) -121.45 -124.31 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.23 -13.38 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.73 -65.62 -2.89 O2 - O[18O](g) -65.43 -68.32 -2.89 O[18O] + O2(g) -10.34 -13.23 -2.89 O2 + O[18O](g) -13.04 -15.93 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4130,8 +4146,8 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.47e-11 Ca[14C]O3(s) 1.50e-16 1.50e-16 3.00e-13 - Ca[14C]O2[18O](s) 9.24e-19 9.24e-19 1.85e-15 - Ca[14C]O[18O]2(s) 1.90e-21 1.90e-21 3.79e-18 + Ca[14C]O2[18O](s) 9.25e-19 9.25e-19 1.85e-15 + Ca[14C]O[18O]2(s) 1.90e-21 1.90e-21 3.80e-18 Ca[14C][18O]3(s) 1.30e-24 1.30e-24 2.60e-21 --------------------------------Isotope Ratios--------------------------------- @@ -4139,25 +4155,24 @@ Calcite 5.00e-04 Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9941 permil - R(13C) 1.11042e-02 -6.8 permil - R(14C) 3.03230e-13 25.787 pmc + R(13C) 1.11041e-02 -6.804 permil + R(14C) 3.03456e-13 25.807 pmc R(18O) H2O(l) 1.99518e-03 -4.9957 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(13C) CO2(aq) 1.10247e-02 -13.908 permil - R(14C) CO2(aq) 2.98902e-13 25.419 pmc + R(18O) O2(aq) 1.99518e-03 -4.9957 permil + R(13C) CO2(aq) 1.10247e-02 -13.912 permil + R(14C) CO2(aq) 2.99125e-13 25.438 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9957 permil - R(13C) HCO3- 1.11206e-02 -5.329 permil - R(14C) HCO3- 3.04125e-13 25.863 pmc + R(13C) HCO3- 1.11206e-02 -5.333 permil + R(14C) HCO3- 3.04353e-13 25.883 pmc R(18O) CO3-2 1.99518e-03 -4.9957 permil - R(13C) CO3-2 1.11047e-02 -6.7565 permil - R(14C) CO3-2 3.03253e-13 25.789 pmc - R(13C) CH4(aq) 1.10247e-02 -13.908 permil - R(14C) CH4(aq) 2.98902e-13 25.419 pmc + R(13C) CO3-2 1.11046e-02 -6.7605 permil + R(14C) CO3-2 3.03480e-13 25.809 pmc R(18O) Calcite 2.05262e-03 23.651 permil - R(13C) Calcite 1.11426e-02 -3.3589 permil - R(14C) Calcite 3.05331e-13 25.966 pmc + R(13C) Calcite 1.11426e-02 -3.363 permil + R(14C) Calcite 3.05559e-13 25.985 pmc --------------------------------Isotope Alphas--------------------------------- @@ -4167,15 +4182,14 @@ 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 -2.2761e-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 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5091e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7396e-09 0 Alpha 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 1.3989e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4187,22 +4201,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.485e-05 6.466e-05 - [14C] 1.771e-15 1.766e-15 + [14C] 1.772e-15 1.767e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.797 Adjusted to redox equilibrium + pe = 11.234 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4214,8 +4228,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.351e-21 - CH4 7.351e-21 7.363e-21 -20.134 -20.133 0.001 (0) +C(-4) 0.000e+00 + 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 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -4244,15 +4258,15 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.880e-14 - H2 2.940e-14 2.945e-14 -13.532 -13.531 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.321 -65.320 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.720 -67.719 0.001 (0) -[13C](-4) 8.105e-23 - [13C]H4 8.105e-23 8.118e-23 -22.091 -22.091 0.001 (0) +H(0) 5.099e-40 + H2 2.550e-40 2.554e-40 -39.594 -39.593 0.001 (0) +O(0) 1.276e-13 + O2 6.356e-14 6.366e-14 -13.197 -13.196 0.001 (0) + O[18O] 2.536e-16 2.540e-16 -15.596 -15.595 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.339 -126.338 0.001 (0) [13C](4) 6.485e-05 - H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) + H[13C]O3- 5.231e-05 4.785e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) @@ -4269,26 +4283,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 2.197e-33 - [14C]H4 2.197e-33 2.201e-33 -32.658 -32.657 0.001 (0) -[14C](4) 1.771e-15 - H[14C]O3- 1.431e-15 1.309e-15 -14.845 -14.883 -0.039 (0) - [14C]O2 2.977e-16 2.981e-16 -15.526 -15.526 0.001 (0) - CaH[14C]O3+ 3.021e-17 2.771e-17 -16.520 -16.557 -0.037 (0) - H[14C][18O]O2- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) - H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) - Ca[14C]O3 1.656e-18 1.659e-18 -17.781 -17.780 0.001 (0) - [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.907 0.001 (0) - [14C]O3-2 8.495e-19 5.951e-19 -18.071 -18.225 -0.155 (0) - CaH[14C]O2[18O]+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) - CaH[14C][18O]O2+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) - Ca[14C]O2[18O] 9.912e-21 9.928e-21 -20.004 -20.003 0.001 (0) - H[14C][18O]2O- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) - H[14C][18O]O[18O]- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) - H[14C]O[18O]2- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) - [14C]O2[18O]-2 5.085e-21 3.562e-21 -20.294 -20.448 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.905 -136.904 0.001 (0) +[14C](4) 1.772e-15 + H[14C]O3- 1.432e-15 1.310e-15 -14.844 -14.883 -0.039 (0) + [14C]O2 2.979e-16 2.984e-16 -15.526 -15.525 0.001 (0) + CaH[14C]O3+ 3.023e-17 2.773e-17 -16.520 -16.557 -0.037 (0) + H[14C][18O]O2- 2.856e-18 2.613e-18 -17.544 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.856e-18 2.613e-18 -17.544 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.856e-18 2.613e-18 -17.544 -17.583 -0.039 (0) + Ca[14C]O3 1.657e-18 1.660e-18 -17.781 -17.780 0.001 (0) + [14C]O[18O] 1.239e-18 1.241e-18 -17.907 -17.906 0.001 (0) + [14C]O3-2 8.501e-19 5.956e-19 -18.071 -18.225 -0.155 (0) + CaH[14C]O2[18O]+ 6.032e-20 5.533e-20 -19.220 -19.257 -0.037 (0) + CaH[14C][18O]O2+ 6.032e-20 5.533e-20 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.032e-20 5.533e-20 -19.220 -19.257 -0.037 (0) + Ca[14C]O2[18O] 9.919e-21 9.936e-21 -20.004 -20.003 0.001 (0) + H[14C][18O]2O- 5.699e-21 5.214e-21 -20.244 -20.283 -0.039 (0) + H[14C][18O]O[18O]- 5.699e-21 5.214e-21 -20.244 -20.283 -0.039 (0) + H[14C]O[18O]2- 5.699e-21 5.214e-21 -20.244 -20.283 -0.039 (0) + [14C]O2[18O]-2 5.089e-21 3.565e-21 -20.293 -20.448 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -4298,23 +4312,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.720 -67.719 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.721 -70.720 0.001 (0) +[18O](0) 2.541e-16 + O[18O] 2.536e-16 2.540e-16 -15.596 -15.595 0.001 (0) + [18O]2 2.530e-19 2.534e-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) -19.23 -22.09 -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) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -29.80 -32.66 -2.86 [14C]H4 + [14C]H4(g) -134.04 -136.90 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -68.43 -70.72 -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] @@ -4328,14 +4342,14 @@ 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) -17.27 -20.13 -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) -10.38 -13.53 -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) -62.43 -65.32 -2.89 O2 - O[18O](g) -65.13 -68.02 -2.89 O[18O] + O2(g) -10.30 -13.20 -2.89 O2 + O[18O](g) -13.00 -15.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4359,6 +4373,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 22. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4405,35 +4425,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.75e-05 Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 - Ca[14C]O3(s) 1.38e-16 1.38e-16 2.76e-13 - Ca[14C]O2[18O](s) 8.51e-19 8.51e-19 1.70e-15 - Ca[14C]O[18O]2(s) 1.75e-21 1.75e-21 3.49e-18 - Ca[14C][18O]3(s) 1.20e-24 1.19e-24 2.39e-21 + Ca[14C]O3(s) 1.38e-16 1.38e-16 2.77e-13 + Ca[14C]O2[18O](s) 8.52e-19 8.52e-19 1.70e-15 + Ca[14C]O[18O]2(s) 1.75e-21 1.75e-21 3.50e-18 + Ca[14C][18O]3(s) 1.20e-24 1.20e-24 2.39e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.994 permil - R(13C) 1.11089e-02 -6.3751 permil - R(14C) 2.79345e-13 23.756 pmc + R(13C) 1.11089e-02 -6.3788 permil + R(14C) 2.79554e-13 23.774 pmc R(18O) H2O(l) 1.99518e-03 -4.9955 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(13C) CO2(aq) 1.10294e-02 -13.486 permil - R(14C) CO2(aq) 2.75358e-13 23.417 pmc + R(18O) O2(aq) 1.99518e-03 -4.9955 permil + R(13C) CO2(aq) 1.10294e-02 -13.49 permil + R(14C) CO2(aq) 2.75564e-13 23.435 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9955 permil - R(13C) HCO3- 1.11254e-02 -4.9035 permil - R(14C) HCO3- 2.80170e-13 23.826 pmc + R(13C) HCO3- 1.11253e-02 -4.9072 permil + R(14C) HCO3- 2.80379e-13 23.844 pmc R(18O) CO3-2 1.99518e-03 -4.9955 permil - R(13C) CO3-2 1.11094e-02 -6.3315 permil - R(14C) CO3-2 2.79366e-13 23.758 pmc - R(13C) CH4(aq) 1.10294e-02 -13.486 permil - R(14C) CH4(aq) 2.75358e-13 23.417 pmc + R(13C) CO3-2 1.11094e-02 -6.3352 permil + R(14C) CO3-2 2.79575e-13 23.776 pmc R(18O) Calcite 2.05262e-03 23.651 permil - R(13C) Calcite 1.11474e-02 -2.9325 permil - R(14C) Calcite 2.81281e-13 23.921 pmc + R(13C) Calcite 1.11474e-02 -2.9362 permil + R(14C) Calcite 2.81491e-13 23.939 pmc --------------------------------Isotope Alphas--------------------------------- @@ -4443,15 +4462,14 @@ 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 -2.2656e-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 -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 -1.827e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.69e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-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 @@ -4463,22 +4481,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.488e-05 6.469e-05 - [14C] 1.631e-15 1.627e-15 + [14C] 1.633e-15 1.628e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.726 Adjusted to redox equilibrium + pe = 11.241 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 35 (136 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4490,8 +4508,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.963e-21 - CH4 1.963e-21 1.966e-21 -20.707 -20.706 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.436 -124.435 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) @@ -4520,13 +4538,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.227e-14 - H2 2.113e-14 2.117e-14 -13.675 -13.674 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.034 -65.033 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.433 -67.432 0.001 (0) -[13C](-4) 2.165e-23 - [13C]H4 2.165e-23 2.169e-23 -22.664 -22.664 0.001 (0) +H(0) 4.940e-40 + H2 2.470e-40 2.474e-40 -39.607 -39.607 0.001 (0) +O(0) 1.360e-13 + O2 6.772e-14 6.783e-14 -13.169 -13.169 0.001 (0) + O[18O] 2.702e-16 2.707e-16 -15.568 -15.568 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.394 -126.393 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) @@ -4545,26 +4563,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 5.406e-34 - [14C]H4 5.406e-34 5.415e-34 -33.267 -33.266 0.001 (0) -[14C](4) 1.631e-15 - H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039 (0) - [14C]O2 2.742e-16 2.747e-16 -15.562 -15.561 0.001 (0) - CaH[14C]O3+ 2.783e-17 2.553e-17 -16.556 -16.593 -0.037 (0) - H[14C][18O]O2- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) - H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) - H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) - Ca[14C]O3 1.526e-18 1.528e-18 -17.817 -17.816 0.001 (0) - [14C]O[18O] 1.140e-18 1.142e-18 -17.943 -17.942 0.001 (0) - [14C]O3-2 7.826e-19 5.482e-19 -18.106 -18.261 -0.155 (0) - CaH[14C]O2[18O]+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) - CaH[14C][18O]O2+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) - CaH[14C]O[18O]O+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) - Ca[14C]O2[18O] 9.131e-21 9.146e-21 -20.039 -20.039 0.001 (0) - H[14C][18O]O[18O]- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) - H[14C]O[18O]2- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) - H[14C][18O]2O- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) - [14C]O2[18O]-2 4.684e-21 3.282e-21 -20.329 -20.484 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.996 -136.995 0.001 (0) +[14C](4) 1.633e-15 + H[14C]O3- 1.319e-15 1.207e-15 -14.880 -14.918 -0.039 (0) + [14C]O2 2.744e-16 2.749e-16 -15.562 -15.561 0.001 (0) + CaH[14C]O3+ 2.785e-17 2.555e-17 -16.555 -16.593 -0.037 (0) + H[14C][18O]O2- 2.631e-18 2.407e-18 -17.580 -17.618 -0.039 (0) + H[14C]O[18O]O- 2.631e-18 2.407e-18 -17.580 -17.618 -0.039 (0) + H[14C]O2[18O]- 2.631e-18 2.407e-18 -17.580 -17.618 -0.039 (0) + Ca[14C]O3 1.527e-18 1.529e-18 -17.816 -17.816 0.001 (0) + [14C]O[18O] 1.141e-18 1.143e-18 -17.943 -17.942 0.001 (0) + [14C]O3-2 7.832e-19 5.486e-19 -18.106 -18.261 -0.155 (0) + CaH[14C]O2[18O]+ 5.556e-20 5.097e-20 -19.255 -19.293 -0.037 (0) + CaH[14C][18O]O2+ 5.556e-20 5.097e-20 -19.255 -19.293 -0.037 (0) + CaH[14C]O[18O]O+ 5.556e-20 5.097e-20 -19.255 -19.293 -0.037 (0) + Ca[14C]O2[18O] 9.138e-21 9.153e-21 -20.039 -20.038 0.001 (0) + H[14C][18O]O[18O]- 5.250e-21 4.803e-21 -20.280 -20.318 -0.039 (0) + H[14C]O[18O]2- 5.250e-21 4.803e-21 -20.280 -20.318 -0.039 (0) + H[14C][18O]2O- 5.250e-21 4.803e-21 -20.280 -20.318 -0.039 (0) + [14C]O2[18O]-2 4.688e-21 3.284e-21 -20.329 -20.484 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -4574,23 +4592,23 @@ 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 -67.433 -67.432 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.434 -70.433 0.001 (0) +[18O](0) 2.708e-16 + O[18O] 2.702e-16 2.707e-16 -15.568 -15.568 0.001 (0) + [18O]2 2.696e-19 2.700e-19 -18.569 -18.569 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.80 -22.66 -2.86 [13C]H4 + [13C]H4(g) -123.53 -126.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -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) -30.41 -33.27 -2.86 [14C]H4 + [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -68.14 -70.43 -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] @@ -4604,14 +4622,14 @@ 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) -17.85 -20.71 -2.86 CH4 + CH4(g) -121.58 -124.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.52 -13.67 -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) -62.14 -65.03 -2.89 O2 - O[18O](g) -64.84 -67.73 -2.89 O[18O] + O2(g) -10.28 -13.17 -2.89 O2 + O[18O](g) -12.98 -15.87 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4682,7 +4700,7 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 Ca[14C]O3(s) 1.27e-16 1.27e-16 2.55e-13 - Ca[14C]O2[18O](s) 7.84e-19 7.84e-19 1.57e-15 + Ca[14C]O2[18O](s) 7.85e-19 7.85e-19 1.57e-15 Ca[14C]O[18O]2(s) 1.61e-21 1.61e-21 3.22e-18 Ca[14C][18O]3(s) 1.10e-24 1.10e-24 2.20e-21 @@ -4691,25 +4709,24 @@ Calcite 5.00e-04 Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9939 permil - R(13C) 1.11133e-02 -5.9835 permil - R(14C) 2.57341e-13 21.885 pmc + R(13C) 1.11133e-02 -5.9869 permil + R(14C) 2.57534e-13 21.901 pmc R(18O) H2O(l) 1.99518e-03 -4.9954 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(13C) CO2(aq) 1.10338e-02 -13.097 permil - R(14C) CO2(aq) 2.53668e-13 21.573 pmc + R(18O) O2(aq) 1.99518e-03 -4.9954 permil + R(13C) CO2(aq) 1.10337e-02 -13.101 permil + R(14C) CO2(aq) 2.53858e-13 21.589 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9954 permil - R(13C) HCO3- 1.11298e-02 -4.5113 permil - R(14C) HCO3- 2.58101e-13 21.949 pmc + R(13C) HCO3- 1.11297e-02 -4.5147 permil + R(14C) HCO3- 2.58294e-13 21.966 pmc R(18O) CO3-2 1.99518e-03 -4.9954 permil - R(13C) CO3-2 1.11138e-02 -5.9399 permil - R(14C) CO3-2 2.57361e-13 21.887 pmc - R(13C) CH4(aq) 1.10338e-02 -13.097 permil - R(14C) CH4(aq) 2.53668e-13 21.573 pmc + R(13C) CO3-2 1.11138e-02 -5.9433 permil + R(14C) CO3-2 2.57554e-13 21.903 pmc R(18O) Calcite 2.05262e-03 23.651 permil - R(13C) Calcite 1.11518e-02 -2.5396 permil - R(14C) Calcite 2.59125e-13 22.037 pmc + R(13C) Calcite 1.11518e-02 -2.543 permil + R(14C) Calcite 2.59319e-13 22.053 pmc --------------------------------Isotope Alphas--------------------------------- @@ -4719,15 +4736,14 @@ 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 -2.253e-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 -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 -1.6848e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5685e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1546e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-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 @@ -4739,22 +4755,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.490e-05 6.471e-05 - [14C] 1.503e-15 1.499e-15 + [14C] 1.504e-15 1.500e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.796 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 + Iterations = 45 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4766,8 +4782,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.145e-21 - CH4 7.145e-21 7.157e-21 -20.146 -20.145 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.361 -124.360 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) @@ -4796,13 +4812,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.838e-14 - H2 2.919e-14 2.924e-14 -13.535 -13.534 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.314 -65.314 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.713 -67.713 0.001 (0) -[13C](-4) 7.883e-23 - [13C]H4 7.883e-23 7.896e-23 -22.103 -22.103 0.001 (0) +H(0) 5.158e-40 + H2 2.579e-40 2.583e-40 -39.589 -39.588 0.001 (0) +O(0) 1.247e-13 + O2 6.211e-14 6.221e-14 -13.207 -13.206 0.001 (0) + O[18O] 2.478e-16 2.482e-16 -15.606 -15.605 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.318 -126.318 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) @@ -4821,26 +4837,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 1.812e-33 - [14C]H4 1.812e-33 1.815e-33 -32.742 -32.741 0.001 (0) -[14C](4) 1.503e-15 - H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039 (0) - [14C]O2 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) - CaH[14C]O3+ 2.564e-17 2.352e-17 -16.591 -16.629 -0.037 (0) - H[14C][18O]O2- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) - H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) - H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) - Ca[14C]O3 1.405e-18 1.408e-18 -17.852 -17.851 0.001 (0) - [14C]O[18O] 1.050e-18 1.052e-18 -17.979 -17.978 0.001 (0) - [14C]O3-2 7.209e-19 5.051e-19 -18.142 -18.297 -0.155 (0) - CaH[14C]O2[18O]+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) - CaH[14C][18O]O2+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) - CaH[14C]O[18O]O+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) - Ca[14C]O2[18O] 8.412e-21 8.426e-21 -20.075 -20.074 0.001 (0) - H[14C]O[18O]2- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) - H[14C][18O]2O- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) - H[14C][18O]O[18O]- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) - [14C]O2[18O]-2 4.315e-21 3.023e-21 -20.365 -20.520 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.956 -136.956 0.001 (0) +[14C](4) 1.504e-15 + H[14C]O3- 1.215e-15 1.112e-15 -14.915 -14.954 -0.039 (0) + [14C]O2 2.528e-16 2.532e-16 -15.597 -15.597 0.001 (0) + CaH[14C]O3+ 2.566e-17 2.353e-17 -16.591 -16.628 -0.037 (0) + H[14C][18O]O2- 2.424e-18 2.218e-18 -17.615 -17.654 -0.039 (0) + H[14C]O[18O]O- 2.424e-18 2.218e-18 -17.615 -17.654 -0.039 (0) + H[14C]O2[18O]- 2.424e-18 2.218e-18 -17.615 -17.654 -0.039 (0) + Ca[14C]O3 1.406e-18 1.409e-18 -17.852 -17.851 0.001 (0) + [14C]O[18O] 1.051e-18 1.053e-18 -17.978 -17.978 0.001 (0) + [14C]O3-2 7.215e-19 5.054e-19 -18.142 -18.296 -0.155 (0) + CaH[14C]O2[18O]+ 5.119e-20 4.696e-20 -19.291 -19.328 -0.037 (0) + CaH[14C][18O]O2+ 5.119e-20 4.696e-20 -19.291 -19.328 -0.037 (0) + CaH[14C]O[18O]O+ 5.119e-20 4.696e-20 -19.291 -19.328 -0.037 (0) + Ca[14C]O2[18O] 8.418e-21 8.432e-21 -20.075 -20.074 0.001 (0) + H[14C]O[18O]2- 4.836e-21 4.425e-21 -20.315 -20.354 -0.039 (0) + H[14C][18O]2O- 4.836e-21 4.425e-21 -20.315 -20.354 -0.039 (0) + H[14C][18O]O[18O]- 4.836e-21 4.425e-21 -20.315 -20.354 -0.039 (0) + [14C]O2[18O]-2 4.318e-21 3.025e-21 -20.365 -20.519 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -4850,23 +4866,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.713 -67.713 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.714 -70.714 0.001 (0) +[18O](0) 2.483e-16 + O[18O] 2.478e-16 2.482e-16 -15.606 -15.605 0.001 (0) + [18O]2 2.472e-19 2.476e-19 -18.607 -18.606 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.24 -22.10 -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) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -29.88 -32.74 -2.86 [14C]H4 + [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -68.42 -70.71 -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] @@ -4880,14 +4896,14 @@ 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) -17.29 -20.15 -2.86 CH4 + CH4(g) -121.50 -124.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.38 -13.53 -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) -62.42 -65.31 -2.89 O2 - O[18O](g) -65.12 -68.01 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4911,6 +4927,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 24. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4958,34 +4980,33 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 Ca[14C]O3(s) 1.17e-16 1.17e-16 2.35e-13 - Ca[14C]O2[18O](s) 7.22e-19 7.22e-19 1.44e-15 + Ca[14C]O2[18O](s) 1.00e-27 0.00e+00 2.00e-24 Ca[14C]O[18O]2(s) 1.48e-21 1.48e-21 2.97e-18 - Ca[14C][18O]3(s) 1.01e-24 1.01e-24 2.03e-21 + Ca[14C][18O]3(s) 1.02e-24 1.01e-24 2.03e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9937 permil - R(13C) 1.11173e-02 -5.6227 permil - R(14C) 2.37071e-13 20.161 pmc + R(13C) 1.11173e-02 -5.6258 permil + R(14C) 2.37363e-13 20.186 pmc R(18O) H2O(l) 1.99518e-03 -4.9952 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil - R(13C) CO2(aq) 1.10378e-02 -12.739 permil - R(14C) CO2(aq) 2.33687e-13 19.873 pmc + R(18O) O2(aq) 1.99518e-03 -4.9952 permil + R(13C) CO2(aq) 1.10377e-02 -12.742 permil + R(14C) CO2(aq) 2.33975e-13 19.898 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9952 permil - R(13C) HCO3- 1.11338e-02 -4.15 permil - R(14C) HCO3- 2.37771e-13 20.221 pmc + R(13C) HCO3- 1.11338e-02 -4.1531 permil + R(14C) HCO3- 2.38064e-13 20.245 pmc R(18O) CO3-2 1.99518e-03 -4.9952 permil - R(13C) CO3-2 1.11178e-02 -5.5791 permil - R(14C) CO3-2 2.37089e-13 20.163 pmc - R(13C) CH4(aq) 1.10378e-02 -12.739 permil - R(14C) CH4(aq) 2.33687e-13 19.873 pmc + R(13C) CO3-2 1.11178e-02 -5.5822 permil + R(14C) CO3-2 2.37381e-13 20.187 pmc R(18O) Calcite 2.05262e-03 23.651 permil - R(13C) Calcite 1.11559e-02 -2.1775 permil - R(14C) Calcite 2.38714e-13 20.301 pmc + R(13C) Calcite 1.11558e-02 -2.1807 permil + R(14C) Calcite 2.37545e-13 20.201 pmc --------------------------------Isotope Alphas--------------------------------- @@ -4995,18 +5016,17 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6402e-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 13C CH4(aq)/CO2(aq) 1 -1.1324e-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 +Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 -----------------------------Solution composition------------------------------ @@ -5015,22 +5035,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.493e-05 6.474e-05 - [14C] 1.385e-15 1.380e-15 + [14C] 1.386e-15 1.382e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.674 Adjusted to redox equilibrium + pe = 11.228 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 36 (137 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5042,8 +5062,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.603e-22 - CH4 7.603e-22 7.615e-22 -21.119 -21.118 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.338 -124.337 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) @@ -5072,13 +5092,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.334e-14 - H2 1.667e-14 1.670e-14 -13.778 -13.777 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.828 -64.827 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.227 -67.226 0.001 (0) -[13C](-4) 8.392e-24 - [13C]H4 8.392e-24 8.406e-24 -23.076 -23.075 0.001 (0) +H(0) 5.227e-40 + H2 2.613e-40 2.618e-40 -39.583 -39.582 0.001 (0) +O(0) 1.215e-13 + O2 6.049e-14 6.059e-14 -13.218 -13.218 0.001 (0) + O[18O] 2.414e-16 2.418e-16 -15.617 -15.617 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.295 -126.294 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) @@ -5097,26 +5117,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 1.777e-34 - [14C]H4 1.777e-34 1.780e-34 -33.750 -33.750 0.001 (0) -[14C](4) 1.385e-15 - H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0) - [14C]O2 2.327e-16 2.331e-16 -15.633 -15.632 0.001 (0) - CaH[14C]O3+ 2.362e-17 2.166e-17 -16.627 -16.664 -0.037 (0) - H[14C][18O]O2- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) - H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) - H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) - Ca[14C]O3 1.295e-18 1.297e-18 -17.888 -17.887 0.001 (0) - [14C]O[18O] 9.677e-19 9.693e-19 -18.014 -18.014 0.001 (0) - [14C]O3-2 6.641e-19 4.653e-19 -18.178 -18.332 -0.155 (0) - CaH[14C]O2[18O]+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) - CaH[14C][18O]O2+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) - CaH[14C]O[18O]O+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) - Ca[14C]O2[18O] 7.749e-21 7.762e-21 -20.111 -20.110 0.001 (0) - H[14C][18O]2O- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) - H[14C][18O]O[18O]- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) - H[14C]O[18O]2- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) - [14C]O2[18O]-2 3.975e-21 2.785e-21 -20.401 -20.555 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.969 -136.968 0.001 (0) +[14C](4) 1.386e-15 + H[14C]O3- 1.120e-15 1.024e-15 -14.951 -14.990 -0.039 (0) + [14C]O2 2.330e-16 2.334e-16 -15.633 -15.632 0.001 (0) + CaH[14C]O3+ 2.365e-17 2.169e-17 -16.626 -16.664 -0.037 (0) + H[14C][18O]O2- 2.234e-18 2.044e-18 -17.651 -17.690 -0.039 (0) + H[14C]O[18O]O- 2.234e-18 2.044e-18 -17.651 -17.690 -0.039 (0) + H[14C]O2[18O]- 2.234e-18 2.044e-18 -17.651 -17.690 -0.039 (0) + Ca[14C]O3 1.296e-18 1.298e-18 -17.887 -17.887 0.001 (0) + [14C]O[18O] 9.689e-19 9.705e-19 -18.014 -18.013 0.001 (0) + [14C]O3-2 6.650e-19 4.658e-19 -18.177 -18.332 -0.155 (0) + CaH[14C]O2[18O]+ 4.718e-20 4.328e-20 -19.326 -19.364 -0.037 (0) + CaH[14C][18O]O2+ 4.718e-20 4.328e-20 -19.326 -19.364 -0.037 (0) + CaH[14C]O[18O]O+ 4.718e-20 4.328e-20 -19.326 -19.364 -0.037 (0) + Ca[14C]O2[18O] 7.759e-21 7.772e-21 -20.110 -20.109 0.001 (0) + H[14C][18O]2O- 4.458e-21 4.078e-21 -20.351 -20.390 -0.039 (0) + H[14C][18O]O[18O]- 4.458e-21 4.078e-21 -20.351 -20.390 -0.039 (0) + H[14C]O[18O]2- 4.458e-21 4.078e-21 -20.351 -20.390 -0.039 (0) + [14C]O2[18O]-2 3.980e-21 2.788e-21 -20.400 -20.555 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -5126,23 +5146,23 @@ 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 -67.227 -67.226 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.228 -70.227 0.001 (0) +[18O](0) 2.418e-16 + O[18O] 2.414e-16 2.418e-16 -15.617 -15.617 0.001 (0) + [18O]2 2.408e-19 2.412e-19 -18.618 -18.618 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) -20.22 -23.08 -2.86 [13C]H4 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -30.89 -33.75 -2.86 [14C]H4 + [14C]H4(g) -134.11 -136.97 -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) -67.94 -70.23 -2.29 [18O]2 + [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5156,14 +5176,14 @@ 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) -18.26 -21.12 -2.86 CH4 + CH4(g) -121.48 -124.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.63 -13.78 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.93 -64.83 -2.89 O2 - O[18O](g) -64.63 -67.53 -2.89 O[18O] + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5187,6 +5207,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 25. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5235,33 +5261,32 @@ Calcite 5.00e-04 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.49e-11 Ca[14C]O3(s) 1.08e-16 1.08e-16 2.16e-13 Ca[14C]O2[18O](s) 6.66e-19 6.66e-19 1.33e-15 - Ca[14C]O[18O]2(s) 1.37e-21 1.37e-21 2.73e-18 - Ca[14C][18O]3(s) 9.35e-25 9.34e-25 1.87e-21 + Ca[14C]O[18O]2(s) 1.37e-21 1.37e-21 2.74e-18 + Ca[14C][18O]3(s) 9.36e-25 9.35e-25 1.87e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9936 permil - R(13C) 1.11211e-02 -5.2902 permil - R(14C) 2.18397e-13 18.573 pmc + R(13C) 1.11210e-02 -5.2931 permil + R(14C) 2.18666e-13 18.596 pmc R(18O) H2O(l) 1.99518e-03 -4.9951 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil - R(13C) CO2(aq) 1.10415e-02 -12.409 permil - R(14C) CO2(aq) 2.15280e-13 18.308 pmc + R(18O) O2(aq) 1.99518e-03 -4.9951 permil + R(13C) CO2(aq) 1.10414e-02 -12.412 permil + R(14C) CO2(aq) 2.15545e-13 18.33 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9951 permil - R(13C) HCO3- 1.11375e-02 -3.817 permil - R(14C) HCO3- 2.19042e-13 18.628 pmc + R(13C) HCO3- 1.11375e-02 -3.8199 permil + R(14C) HCO3- 2.19312e-13 18.651 pmc R(18O) CO3-2 1.99518e-03 -4.9951 permil - R(13C) CO3-2 1.11215e-02 -5.2466 permil - R(14C) CO3-2 2.18414e-13 18.574 pmc - R(13C) CH4(aq) 1.10415e-02 -12.409 permil - R(14C) CH4(aq) 2.15280e-13 18.308 pmc + R(13C) CO3-2 1.11215e-02 -5.2495 permil + R(14C) CO3-2 2.18683e-13 18.597 pmc R(18O) Calcite 2.05263e-03 23.651 permil - R(13C) Calcite 1.11596e-02 -1.8439 permil - R(14C) Calcite 2.19911e-13 18.702 pmc + R(13C) Calcite 1.11596e-02 -1.8468 permil + R(14C) Calcite 2.20181e-13 18.725 pmc --------------------------------Isotope Alphas--------------------------------- @@ -5271,15 +5296,14 @@ 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 -2.2471e-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 -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 -1.5937e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7135e-09 0 Alpha 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 8.4377e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5291,22 +5315,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.495e-05 6.476e-05 - [14C] 1.275e-15 1.272e-15 + [14C] 1.277e-15 1.273e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.395 Adjusted to redox equilibrium + pe = 11.227 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Iterations = 38 (139 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5318,8 +5342,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.485e-24 - CH4 4.485e-24 4.492e-24 -23.348 -23.348 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.328 -124.328 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) @@ -5348,13 +5372,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.240e-15 - H2 4.620e-15 4.628e-15 -14.335 -14.335 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.713 -63.713 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.112 -66.111 0.001 (0) -[13C](-4) 4.952e-26 - [13C]H4 4.952e-26 4.960e-26 -25.305 -25.305 0.001 (0) +H(0) 5.257e-40 + H2 2.628e-40 2.633e-40 -39.580 -39.580 0.001 (0) +O(0) 1.201e-13 + O2 5.981e-14 5.991e-14 -13.223 -13.223 0.001 (0) + O[18O] 2.387e-16 2.390e-16 -15.622 -15.622 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.285 -126.285 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) @@ -5364,7 +5388,7 @@ O(0) 0.000e+00 H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + [13C]O3-2 3.115e-08 2.182e-08 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) @@ -5373,26 +5397,26 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) -[14C](-4) 9.654e-37 - [14C]H4 9.654e-37 9.670e-37 -36.015 -36.015 0.001 (0) -[14C](4) 1.275e-15 - H[14C]O3- 1.030e-15 9.426e-16 -14.987 -15.026 -0.039 (0) - [14C]O2 2.144e-16 2.147e-16 -15.669 -15.668 0.001 (0) - CaH[14C]O3+ 2.176e-17 1.996e-17 -16.662 -16.700 -0.037 (0) - H[14C][18O]O2- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) - H[14C]O[18O]O- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) - H[14C]O2[18O]- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) - Ca[14C]O3 1.193e-18 1.195e-18 -17.923 -17.923 0.001 (0) - [14C]O[18O] 8.915e-19 8.929e-19 -18.050 -18.049 0.001 (0) - [14C]O3-2 6.118e-19 4.286e-19 -18.213 -18.368 -0.155 (0) - CaH[14C]O2[18O]+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) - CaH[14C][18O]O2+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) - CaH[14C]O[18O]O+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) - Ca[14C]O2[18O] 7.139e-21 7.151e-21 -20.146 -20.146 0.001 (0) - H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) - H[14C]O[18O]2- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) - H[14C][18O]2O- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) - [14C]O2[18O]-2 3.662e-21 2.566e-21 -20.436 -20.591 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.995 -136.994 0.001 (0) +[14C](4) 1.277e-15 + H[14C]O3- 1.032e-15 9.437e-16 -14.987 -15.025 -0.039 (0) + [14C]O2 2.146e-16 2.150e-16 -15.668 -15.668 0.001 (0) + CaH[14C]O3+ 2.178e-17 1.998e-17 -16.662 -16.699 -0.037 (0) + H[14C][18O]O2- 2.058e-18 1.883e-18 -17.687 -17.725 -0.039 (0) + H[14C]O[18O]O- 2.058e-18 1.883e-18 -17.687 -17.725 -0.039 (0) + H[14C]O2[18O]- 2.058e-18 1.883e-18 -17.687 -17.725 -0.039 (0) + Ca[14C]O3 1.194e-18 1.196e-18 -17.923 -17.922 0.001 (0) + [14C]O[18O] 8.926e-19 8.940e-19 -18.049 -18.049 0.001 (0) + [14C]O3-2 6.126e-19 4.291e-19 -18.213 -18.367 -0.155 (0) + CaH[14C]O2[18O]+ 4.346e-20 3.987e-20 -19.362 -19.399 -0.037 (0) + CaH[14C][18O]O2+ 4.346e-20 3.987e-20 -19.362 -19.399 -0.037 (0) + CaH[14C]O[18O]O+ 4.346e-20 3.987e-20 -19.362 -19.399 -0.037 (0) + Ca[14C]O2[18O] 7.148e-21 7.159e-21 -20.146 -20.145 0.001 (0) + H[14C][18O]O[18O]- 4.106e-21 3.757e-21 -20.387 -20.425 -0.039 (0) + H[14C]O[18O]2- 4.106e-21 3.757e-21 -20.387 -20.425 -0.039 (0) + H[14C][18O]2O- 4.106e-21 3.757e-21 -20.387 -20.425 -0.039 (0) + [14C]O2[18O]-2 3.667e-21 2.569e-21 -20.436 -20.590 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -5402,23 +5426,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.112 -66.111 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.113 -69.113 0.001 (0) +[18O](0) 2.391e-16 + O[18O] 2.387e-16 2.390e-16 -15.622 -15.622 0.001 (0) + [18O]2 2.381e-19 2.385e-19 -18.623 -18.623 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.44 -25.30 -2.86 [13C]H4 + [13C]H4(g) -123.42 -126.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -33.15 -36.01 -2.86 [14C]H4 + [14C]H4(g) -134.13 -136.99 -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) -66.82 -69.11 -2.29 [18O]2 + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5426,20 +5450,20 @@ O(0) 0.000e+00 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.73 -12.57 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.88 -7.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.67 -4.47 8.19 Ca[14C]O3 + Ca[14C]O3(s) -12.66 -4.47 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.49 -23.35 -2.86 CH4 + CH4(g) -121.47 -124.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.18 -14.33 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.82 -63.71 -2.89 O2 - O[18O](g) -63.52 -66.41 -2.89 O[18O] + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5463,6 +5487,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 26. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5509,34 +5539,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.49e-11 - Ca[14C]O3(s) 9.96e-17 9.96e-17 1.99e-13 - Ca[14C]O2[18O](s) 6.13e-19 6.13e-19 1.23e-15 + Ca[14C]O3(s) 9.97e-17 9.97e-17 1.99e-13 + Ca[14C]O2[18O](s) 6.14e-19 6.14e-19 1.23e-15 Ca[14C]O[18O]2(s) 1.26e-21 1.26e-21 2.52e-18 - Ca[14C][18O]3(s) 8.61e-25 8.60e-25 1.72e-21 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9934 permil - R(13C) 1.11245e-02 -4.9838 permil - R(14C) 2.01194e-13 17.11 pmc + R(13C) 1.11245e-02 -4.9864 permil + R(14C) 2.01442e-13 17.131 pmc R(18O) H2O(l) 1.99518e-03 -4.995 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.995 permil - R(13C) CO2(aq) 1.10449e-02 -12.105 permil - R(14C) CO2(aq) 1.98323e-13 16.866 pmc + R(13C) CO2(aq) 1.10448e-02 -12.107 permil + R(14C) CO2(aq) 1.98567e-13 16.887 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.995 permil - R(13C) HCO3- 1.11410e-02 -3.5101 permil - R(14C) HCO3- 2.01788e-13 17.161 pmc + R(13C) HCO3- 1.11409e-02 -3.5128 permil + R(14C) HCO3- 2.02037e-13 17.182 pmc R(18O) CO3-2 1.99518e-03 -4.995 permil - R(13C) CO3-2 1.11250e-02 -4.9402 permil - R(14C) CO3-2 2.01210e-13 17.111 pmc + R(13C) CO3-2 1.11249e-02 -4.9428 permil + R(14C) CO3-2 2.01457e-13 17.132 pmc R(18O) Calcite 2.05263e-03 23.651 permil - R(13C) Calcite 1.11630e-02 -1.5364 permil - R(14C) Calcite 2.02589e-13 17.229 pmc + R(13C) Calcite 1.11630e-02 -1.5391 permil + R(14C) Calcite 2.02838e-13 17.25 pmc --------------------------------Isotope Alphas--------------------------------- @@ -5546,12 +5576,12 @@ 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 -2.2504e-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 -3.8858e-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 -1.7398e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7292e-09 0 Alpha 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 @@ -5565,22 +5595,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.497e-05 6.478e-05 - [14C] 1.175e-15 1.172e-15 + [14C] 1.176e-15 1.173e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.002 Adjusted to redox equilibrium + pe = 11.228 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 41 (142 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5593,7 +5623,7 @@ 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 -122.530 -122.529 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.337 -124.336 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) @@ -5622,13 +5652,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.480e-39 - H2 7.402e-40 7.414e-40 -39.131 -39.130 0.001 (0) -O(0) 1.514e-14 - O2 7.540e-15 7.553e-15 -14.123 -14.122 0.001 (0) - O[18O] 3.009e-17 3.014e-17 -16.522 -16.521 0.001 (0) +H(0) 5.230e-40 + H2 2.615e-40 2.619e-40 -39.583 -39.582 0.001 (0) +O(0) 1.213e-13 + O2 6.041e-14 6.051e-14 -13.219 -13.218 0.001 (0) + O[18O] 2.411e-16 2.415e-16 -15.618 -15.617 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.486 -124.486 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.294 -126.293 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) @@ -5648,25 +5678,25 @@ O(0) 1.514e-14 H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.232 -135.231 0.001 (0) -[14C](4) 1.175e-15 - H[14C]O3- 9.491e-16 8.683e-16 -15.023 -15.061 -0.039 (0) - [14C]O2 1.975e-16 1.978e-16 -15.704 -15.704 0.001 (0) - CaH[14C]O3+ 2.004e-17 1.839e-17 -16.698 -16.736 -0.037 (0) - H[14C][18O]O2- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) - H[14C]O[18O]O- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) - H[14C]O2[18O]- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) - Ca[14C]O3 1.099e-18 1.101e-18 -17.959 -17.958 0.001 (0) - [14C]O[18O] 8.212e-19 8.226e-19 -18.086 -18.085 0.001 (0) - [14C]O3-2 5.636e-19 3.949e-19 -18.249 -18.404 -0.155 (0) - CaH[14C]O2[18O]+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) - CaH[14C][18O]O2+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) - CaH[14C]O[18O]O+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) - Ca[14C]O2[18O] 6.577e-21 6.587e-21 -20.182 -20.181 0.001 (0) - H[14C]O[18O]2- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) - H[14C][18O]2O- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) - H[14C][18O]O[18O]- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) - [14C]O2[18O]-2 3.374e-21 2.363e-21 -20.472 -20.626 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.039 -137.038 0.001 (0) +[14C](4) 1.176e-15 + H[14C]O3- 9.503e-16 8.694e-16 -15.022 -15.061 -0.039 (0) + [14C]O2 1.977e-16 1.981e-16 -15.704 -15.703 0.001 (0) + CaH[14C]O3+ 2.007e-17 1.841e-17 -16.698 -16.735 -0.037 (0) + H[14C][18O]O2- 1.896e-18 1.735e-18 -17.722 -17.761 -0.039 (0) + H[14C]O[18O]O- 1.896e-18 1.735e-18 -17.722 -17.761 -0.039 (0) + H[14C]O2[18O]- 1.896e-18 1.735e-18 -17.722 -17.761 -0.039 (0) + Ca[14C]O3 1.100e-18 1.102e-18 -17.959 -17.958 0.001 (0) + [14C]O[18O] 8.223e-19 8.236e-19 -18.085 -18.084 0.001 (0) + [14C]O3-2 5.643e-19 3.953e-19 -18.248 -18.403 -0.155 (0) + CaH[14C]O2[18O]+ 4.004e-20 3.673e-20 -19.398 -19.435 -0.037 (0) + CaH[14C][18O]O2+ 4.004e-20 3.673e-20 -19.398 -19.435 -0.037 (0) + CaH[14C]O[18O]O+ 4.004e-20 3.673e-20 -19.398 -19.435 -0.037 (0) + Ca[14C]O2[18O] 6.585e-21 6.596e-21 -20.181 -20.181 0.001 (0) + H[14C]O[18O]2- 3.783e-21 3.461e-21 -20.422 -20.461 -0.039 (0) + H[14C][18O]2O- 3.783e-21 3.461e-21 -20.422 -20.461 -0.039 (0) + H[14C][18O]O[18O]- 3.783e-21 3.461e-21 -20.422 -20.461 -0.039 (0) + [14C]O2[18O]-2 3.378e-21 2.366e-21 -20.471 -20.626 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -5676,23 +5706,23 @@ O(0) 1.514e-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) 3.015e-17 - O[18O] 3.009e-17 3.014e-17 -16.522 -16.521 0.001 (0) - [18O]2 3.002e-20 3.007e-20 -19.523 -19.522 0.001 (0) +[18O](0) 2.415e-16 + O[18O] 2.411e-16 2.415e-16 -15.618 -15.617 0.001 (0) + [18O]2 2.405e-19 2.409e-19 -18.619 -18.618 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -132.37 -135.23 -2.86 [14C]H4 - [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 + [14C]H4(g) -134.18 -137.04 -2.86 [14C]H4 + [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5706,14 +5736,14 @@ O(0) 1.514e-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) -119.67 -122.53 -2.86 CH4 + CH4(g) -121.48 -124.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5737,6 +5767,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 27. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5783,34 +5819,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.49e-11 - Ca[14C]O3(s) 9.17e-17 9.17e-17 1.83e-13 + Ca[14C]O3(s) 9.18e-17 9.18e-17 1.84e-13 Ca[14C]O2[18O](s) 5.65e-19 5.65e-19 1.13e-15 Ca[14C]O[18O]2(s) 1.16e-21 1.16e-21 2.32e-18 - Ca[14C][18O]3(s) 7.93e-25 7.92e-25 1.59e-21 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9933 permil - R(13C) 1.11276e-02 -4.7014 permil - R(14C) 1.85346e-13 15.762 pmc + R(13C) 1.11276e-02 -4.7039 permil + R(14C) 1.85574e-13 15.782 pmc R(18O) H2O(l) 1.99518e-03 -4.9948 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9948 permil - R(13C) CO2(aq) 1.10480e-02 -11.824 permil - R(14C) CO2(aq) 1.82701e-13 15.537 pmc + R(13C) CO2(aq) 1.10480e-02 -11.827 permil + R(14C) CO2(aq) 1.82926e-13 15.556 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9948 permil - R(13C) HCO3- 1.11441e-02 -3.2274 permil - R(14C) HCO3- 1.85894e-13 15.809 pmc + R(13C) HCO3- 1.11441e-02 -3.2298 permil + R(14C) HCO3- 1.86122e-13 15.828 pmc R(18O) CO3-2 1.99518e-03 -4.9948 permil - R(13C) CO3-2 1.11281e-02 -4.6578 permil - R(14C) CO3-2 1.85360e-13 15.763 pmc + R(13C) CO3-2 1.11281e-02 -4.6603 permil + R(14C) CO3-2 1.85589e-13 15.783 pmc R(18O) Calcite 2.05263e-03 23.651 permil - R(13C) Calcite 1.11662e-02 -1.2531 permil - R(14C) Calcite 1.86631e-13 15.871 pmc + R(13C) Calcite 1.11662e-02 -1.2556 permil + R(14C) Calcite 1.86860e-13 15.891 pmc --------------------------------Isotope Alphas--------------------------------- @@ -5820,12 +5856,12 @@ 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 -2.2645e-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 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 -1.7376e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6884e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -5839,22 +5875,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.499e-05 6.480e-05 - [14C] 1.082e-15 1.079e-15 + [14C] 1.084e-15 1.081e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.091 Adjusted to redox equilibrium + pe = 11.243 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 78 (179 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5867,7 +5903,7 @@ 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 -123.244 -123.243 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.452 -124.452 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) @@ -5896,15 +5932,15 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.815e-40 - H2 4.907e-40 4.915e-40 -39.309 -39.308 0.001 (0) -O(0) 3.445e-14 - O2 1.716e-14 1.718e-14 -13.766 -13.765 0.001 (0) - O[18O] 6.846e-17 6.857e-17 -16.165 -16.164 0.001 (0) +H(0) 4.894e-40 + H2 2.447e-40 2.451e-40 -39.611 -39.611 0.001 (0) +O(0) 1.385e-13 + O2 6.900e-14 6.911e-14 -13.161 -13.160 0.001 (0) + O[18O] 2.753e-16 2.758e-16 -15.560 -15.559 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.200 -125.200 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.409 -126.408 0.001 (0) [13C](4) 6.499e-05 - H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) + H[13C]O3- 5.242e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) @@ -5922,25 +5958,25 @@ O(0) 3.445e-14 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.982 -135.981 0.001 (0) -[14C](4) 1.082e-15 - H[14C]O3- 8.744e-16 7.999e-16 -15.058 -15.097 -0.039 (0) - [14C]O2 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0) - CaH[14C]O3+ 1.846e-17 1.694e-17 -16.734 -16.771 -0.037 (0) - H[14C][18O]O2- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) - H[14C]O[18O]O- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) - H[14C]O2[18O]- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) - Ca[14C]O3 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) - [14C]O[18O] 7.565e-19 7.578e-19 -18.121 -18.120 0.001 (0) - [14C]O3-2 5.192e-19 3.638e-19 -18.285 -18.439 -0.155 (0) - CaH[14C]O2[18O]+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) - CaH[14C][18O]O2+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) - CaH[14C]O[18O]O+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) - Ca[14C]O2[18O] 6.059e-21 6.068e-21 -20.218 -20.217 0.001 (0) - H[14C][18O]2O- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) - H[14C][18O]O[18O]- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) - H[14C]O[18O]2- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) - [14C]O2[18O]-2 3.108e-21 2.177e-21 -20.508 -20.662 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.190 -137.189 0.001 (0) +[14C](4) 1.084e-15 + H[14C]O3- 8.754e-16 8.009e-16 -15.058 -15.096 -0.039 (0) + [14C]O2 1.822e-16 1.825e-16 -15.740 -15.739 0.001 (0) + CaH[14C]O3+ 1.849e-17 1.696e-17 -16.733 -16.771 -0.037 (0) + H[14C][18O]O2- 1.747e-18 1.598e-18 -17.758 -17.796 -0.039 (0) + H[14C]O[18O]O- 1.747e-18 1.598e-18 -17.758 -17.796 -0.039 (0) + H[14C]O2[18O]- 1.747e-18 1.598e-18 -17.758 -17.796 -0.039 (0) + Ca[14C]O3 1.013e-18 1.015e-18 -17.994 -17.993 0.001 (0) + [14C]O[18O] 7.575e-19 7.587e-19 -18.121 -18.120 0.001 (0) + [14C]O3-2 5.199e-19 3.642e-19 -18.284 -18.439 -0.155 (0) + CaH[14C]O2[18O]+ 3.688e-20 3.383e-20 -19.433 -19.471 -0.037 (0) + CaH[14C][18O]O2+ 3.688e-20 3.383e-20 -19.433 -19.471 -0.037 (0) + CaH[14C]O[18O]O+ 3.688e-20 3.383e-20 -19.433 -19.471 -0.037 (0) + Ca[14C]O2[18O] 6.066e-21 6.076e-21 -20.217 -20.216 0.001 (0) + H[14C][18O]2O- 3.485e-21 3.188e-21 -20.458 -20.496 -0.039 (0) + H[14C][18O]O[18O]- 3.485e-21 3.188e-21 -20.458 -20.496 -0.039 (0) + H[14C]O[18O]2- 3.485e-21 3.188e-21 -20.458 -20.496 -0.039 (0) + [14C]O2[18O]-2 3.112e-21 2.180e-21 -20.507 -20.662 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -5950,23 +5986,23 @@ O(0) 3.445e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.859e-17 - O[18O] 6.846e-17 6.857e-17 -16.165 -16.164 0.001 (0) - [18O]2 6.829e-20 6.840e-20 -19.166 -19.165 0.001 (0) +[18O](0) 2.759e-16 + O[18O] 2.753e-16 2.758e-16 -15.560 -15.559 0.001 (0) + [18O]2 2.747e-19 2.751e-19 -18.561 -18.560 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.34 -125.20 -2.86 [13C]H4 + [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -133.12 -135.98 -2.86 [14C]H4 + [14C]H4(g) -134.33 -137.19 -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) -16.87 -19.16 -2.29 [18O]2 + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5980,14 +6016,14 @@ O(0) 3.445e-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) -120.38 -123.24 -2.86 CH4 + CH4(g) -121.59 -124.45 -2.86 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) -36.46 -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) -10.87 -13.76 -2.89 O2 - O[18O](g) -13.57 -16.46 -2.89 O[18O] + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6011,6 +6047,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 28. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6057,34 +6099,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.49e-11 - Ca[14C]O3(s) 8.45e-17 8.45e-17 1.69e-13 - Ca[14C]O2[18O](s) 5.20e-19 5.20e-19 1.04e-15 + Ca[14C]O3(s) 8.46e-17 8.46e-17 1.69e-13 + Ca[14C]O2[18O](s) 1.00e-27 0.00e+00 2.00e-24 Ca[14C]O[18O]2(s) 1.07e-21 1.07e-21 2.14e-18 - Ca[14C][18O]3(s) 7.31e-25 7.30e-25 1.46e-21 + Ca[14C][18O]3(s) 7.32e-25 7.31e-25 1.46e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9932 permil - R(13C) 1.11305e-02 -4.4413 permil - R(14C) 1.70747e-13 14.521 pmc + R(13C) 1.11305e-02 -4.4435 permil + R(14C) 1.71039e-13 14.546 pmc R(18O) H2O(l) 1.99518e-03 -4.9947 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9947 permil - R(13C) CO2(aq) 1.10509e-02 -11.566 permil - R(14C) CO2(aq) 1.68310e-13 14.313 pmc + R(13C) CO2(aq) 1.10509e-02 -11.568 permil + R(14C) CO2(aq) 1.68598e-13 14.338 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9947 permil - R(13C) HCO3- 1.11470e-02 -2.9668 permil - R(14C) HCO3- 1.71251e-13 14.564 pmc + R(13C) HCO3- 1.11470e-02 -2.9691 permil + R(14C) HCO3- 1.71544e-13 14.588 pmc R(18O) CO3-2 1.99518e-03 -4.9947 permil - R(13C) CO3-2 1.11310e-02 -4.3976 permil - R(14C) CO3-2 1.70760e-13 14.522 pmc + R(13C) CO3-2 1.11310e-02 -4.3999 permil + R(14C) CO3-2 1.71052e-13 14.547 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11691e-02 -0.99203 permil - R(14C) Calcite 1.71930e-13 14.621 pmc + R(13C) Calcite 1.11691e-02 -0.99432 permil + R(14C) Calcite 1.71170e-13 14.557 pmc --------------------------------Isotope Alphas--------------------------------- @@ -6094,17 +6136,17 @@ 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 -2.26e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-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 -1.8126e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6674e-09 0 Alpha 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 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 -----------------------------Solution composition------------------------------ @@ -6113,22 +6155,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.500e-05 6.481e-05 - [14C] 9.972e-16 9.942e-16 + [14C] 9.989e-16 9.959e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.128 Adjusted to redox equilibrium + pe = 11.237 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 84 (185 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6141,7 +6183,7 @@ 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 -124.407 -124.406 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) @@ -6170,13 +6212,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.278e-40 - H2 4.139e-40 4.146e-40 -39.383 -39.382 0.001 (0) -O(0) 4.843e-14 - O2 2.412e-14 2.416e-14 -13.618 -13.617 0.001 (0) - O[18O] 9.624e-17 9.640e-17 -16.017 -16.016 0.001 (0) +H(0) 5.024e-40 + H2 2.512e-40 2.516e-40 -39.600 -39.599 0.001 (0) +O(0) 1.315e-13 + O2 6.548e-14 6.559e-14 -13.184 -13.183 0.001 (0) + O[18O] 2.613e-16 2.617e-16 -15.583 -15.582 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.496 -125.495 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.364 -126.363 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) @@ -6196,25 +6238,25 @@ O(0) 4.843e-14 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.313 -136.313 0.001 (0) -[14C](4) 9.972e-16 - H[14C]O3- 8.055e-16 7.369e-16 -15.094 -15.133 -0.039 (0) - [14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001 (0) - CaH[14C]O3+ 1.701e-17 1.560e-17 -16.769 -16.807 -0.037 (0) - H[14C][18O]O2- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) - H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) - H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) - Ca[14C]O3 9.325e-19 9.340e-19 -18.030 -18.030 0.001 (0) - [14C]O[18O] 6.970e-19 6.981e-19 -18.157 -18.156 0.001 (0) - [14C]O3-2 4.783e-19 3.351e-19 -18.320 -18.475 -0.155 (0) - CaH[14C]O2[18O]+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) - CaH[14C][18O]O2+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) - CaH[14C]O[18O]O+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) - Ca[14C]O2[18O] 5.581e-21 5.590e-21 -20.253 -20.253 0.001 (0) - H[14C][18O]O[18O]- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) - H[14C]O[18O]2- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) - H[14C][18O]2O- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) - [14C]O2[18O]-2 2.863e-21 2.006e-21 -20.543 -20.698 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.180 -137.179 0.001 (0) +[14C](4) 9.989e-16 + H[14C]O3- 8.069e-16 7.382e-16 -15.093 -15.132 -0.039 (0) + [14C]O2 1.679e-16 1.682e-16 -15.775 -15.774 0.001 (0) + CaH[14C]O3+ 1.704e-17 1.563e-17 -16.769 -16.806 -0.037 (0) + H[14C][18O]O2- 1.610e-18 1.473e-18 -17.793 -17.832 -0.039 (0) + H[14C]O[18O]O- 1.610e-18 1.473e-18 -17.793 -17.832 -0.039 (0) + H[14C]O2[18O]- 1.610e-18 1.473e-18 -17.793 -17.832 -0.039 (0) + Ca[14C]O3 9.341e-19 9.356e-19 -18.030 -18.029 0.001 (0) + [14C]O[18O] 6.981e-19 6.993e-19 -18.156 -18.155 0.001 (0) + [14C]O3-2 4.792e-19 3.357e-19 -18.320 -18.474 -0.155 (0) + CaH[14C]O2[18O]+ 3.399e-20 3.118e-20 -19.469 -19.506 -0.037 (0) + CaH[14C][18O]O2+ 3.399e-20 3.118e-20 -19.469 -19.506 -0.037 (0) + CaH[14C]O[18O]O+ 3.399e-20 3.118e-20 -19.469 -19.506 -0.037 (0) + Ca[14C]O2[18O] 5.591e-21 5.600e-21 -20.253 -20.252 0.001 (0) + H[14C][18O]O[18O]- 3.212e-21 2.939e-21 -20.493 -20.532 -0.039 (0) + H[14C]O[18O]2- 3.212e-21 2.939e-21 -20.493 -20.532 -0.039 (0) + H[14C][18O]2O- 3.212e-21 2.939e-21 -20.493 -20.532 -0.039 (0) + [14C]O2[18O]-2 2.868e-21 2.009e-21 -20.542 -20.697 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -6224,29 +6266,29 @@ O(0) 4.843e-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) 9.643e-17 - O[18O] 9.624e-17 9.640e-17 -16.017 -16.016 0.001 (0) - [18O]2 9.601e-20 9.617e-20 -19.018 -19.017 0.001 (0) +[18O](0) 2.618e-16 + O[18O] 2.613e-16 2.617e-16 -15.583 -15.582 0.001 (0) + [18O]2 2.607e-19 2.611e-19 -18.584 -18.583 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.64 -125.50 -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) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -133.45 -136.31 -2.86 [14C]H4 + [14C][18O]2(g) -19.67 -21.17 -1.50 [14C][18O]2 + [14C]H4(g) -134.32 -137.18 -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) -16.73 -19.02 -2.29 [18O]2 + [14C]O[18O](g) -16.69 -18.47 -1.79 [14C]O[18O] + [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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 + Ca[14C][18O]3(s) -20.83 -12.68 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 @@ -6254,14 +6296,14 @@ O(0) 4.843e-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) -121.55 -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) -36.23 -39.38 -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) -10.72 -13.62 -2.89 O2 - O[18O](g) -13.42 -16.32 -2.89 O[18O] + O2(g) -10.29 -13.18 -2.89 O2 + O[18O](g) -12.99 -15.88 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6331,34 +6373,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 - Ca[14C]O3(s) 7.78e-17 7.78e-17 1.56e-13 - Ca[14C]O2[18O](s) 4.79e-19 4.79e-19 9.59e-16 - Ca[14C]O[18O]2(s) 9.84e-22 9.84e-22 1.97e-18 - Ca[14C][18O]3(s) 6.73e-25 6.72e-25 1.35e-21 + Ca[14C]O3(s) 7.80e-17 7.80e-17 1.56e-13 + Ca[14C]O2[18O](s) 4.80e-19 4.80e-19 9.60e-16 + Ca[14C]O[18O]2(s) 9.86e-22 9.86e-22 1.97e-18 + Ca[14C][18O]3(s) 6.74e-25 6.73e-25 1.35e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.993 permil - R(13C) 1.11332e-02 -4.2015 permil - R(14C) 1.57297e-13 13.377 pmc + R(13C) 1.11332e-02 -4.2036 permil + R(14C) 1.57566e-13 13.4 pmc R(18O) H2O(l) 1.99518e-03 -4.9945 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9945 permil - R(13C) CO2(aq) 1.10536e-02 -11.328 permil - R(14C) CO2(aq) 1.55052e-13 13.186 pmc + R(13C) CO2(aq) 1.10535e-02 -11.33 permil + R(14C) CO2(aq) 1.55317e-13 13.209 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9945 permil - R(13C) HCO3- 1.11497e-02 -2.7267 permil - R(14C) HCO3- 1.57761e-13 13.416 pmc + R(13C) HCO3- 1.11497e-02 -2.7288 permil + R(14C) HCO3- 1.58032e-13 13.439 pmc R(18O) CO3-2 1.99518e-03 -4.9945 permil - R(13C) CO3-2 1.11337e-02 -4.1579 permil - R(14C) CO3-2 1.57309e-13 13.378 pmc + R(13C) CO3-2 1.11337e-02 -4.16 permil + R(14C) CO3-2 1.57578e-13 13.401 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11718e-02 -0.75146 permil - R(14C) Calcite 1.58387e-13 13.47 pmc + R(13C) Calcite 1.11718e-02 -0.75356 permil + R(14C) Calcite 1.58658e-13 13.493 pmc --------------------------------Isotope Alphas--------------------------------- @@ -6368,12 +6410,12 @@ 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 -2.2334e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2432e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-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 -1.6881e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7276e-09 0 Alpha 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 @@ -6387,22 +6429,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.502e-05 6.483e-05 - [14C] 9.186e-16 9.159e-16 + [14C] 9.202e-16 9.175e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.113 Adjusted to redox equilibrium + pe = 11.249 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6415,7 +6457,7 @@ 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 -123.414 -123.413 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.508 -124.507 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) @@ -6444,13 +6486,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.897e-40 - H2 4.448e-40 4.456e-40 -39.352 -39.351 0.001 (0) -O(0) 4.192e-14 - O2 2.088e-14 2.091e-14 -13.680 -13.680 0.001 (0) - O[18O] 8.331e-17 8.345e-17 -16.079 -16.079 0.001 (0) +H(0) 4.741e-40 + H2 2.370e-40 2.374e-40 -39.625 -39.624 0.001 (0) +O(0) 1.476e-13 + O2 7.353e-14 7.365e-14 -13.134 -13.133 0.001 (0) + O[18O] 2.934e-16 2.939e-16 -15.533 -15.532 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.371 -125.370 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.464 -126.463 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) @@ -6470,25 +6512,25 @@ O(0) 4.192e-14 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.224 -136.223 0.001 (0) -[14C](4) 9.186e-16 - H[14C]O3- 7.420e-16 6.789e-16 -15.130 -15.168 -0.039 (0) - [14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0) - CaH[14C]O3+ 1.567e-17 1.437e-17 -16.805 -16.842 -0.037 (0) - H[14C][18O]O2- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) - H[14C]O[18O]O- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) - H[14C]O2[18O]- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) - Ca[14C]O3 8.590e-19 8.604e-19 -18.066 -18.065 0.001 (0) - [14C]O[18O] 6.421e-19 6.431e-19 -18.192 -18.192 0.001 (0) - [14C]O3-2 4.407e-19 3.087e-19 -18.356 -18.510 -0.155 (0) - CaH[14C]O2[18O]+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) - CaH[14C][18O]O2+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) - CaH[14C]O[18O]O+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) - Ca[14C]O2[18O] 5.142e-21 5.150e-21 -20.289 -20.288 0.001 (0) - H[14C]O[18O]2- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) - H[14C][18O]2O- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) - H[14C][18O]O[18O]- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) - [14C]O2[18O]-2 2.638e-21 1.848e-21 -20.579 -20.733 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.316 -137.316 0.001 (0) +[14C](4) 9.202e-16 + H[14C]O3- 7.433e-16 6.800e-16 -15.129 -15.167 -0.039 (0) + [14C]O2 1.547e-16 1.549e-16 -15.811 -15.810 0.001 (0) + CaH[14C]O3+ 1.570e-17 1.440e-17 -16.804 -16.842 -0.037 (0) + H[14C][18O]O2- 1.483e-18 1.357e-18 -17.829 -17.867 -0.039 (0) + H[14C]O[18O]O- 1.483e-18 1.357e-18 -17.829 -17.867 -0.039 (0) + H[14C]O2[18O]- 1.483e-18 1.357e-18 -17.829 -17.867 -0.039 (0) + Ca[14C]O3 8.605e-19 8.619e-19 -18.065 -18.065 0.001 (0) + [14C]O[18O] 6.432e-19 6.442e-19 -18.192 -18.191 0.001 (0) + [14C]O3-2 4.414e-19 3.092e-19 -18.355 -18.510 -0.155 (0) + CaH[14C]O2[18O]+ 3.132e-20 2.873e-20 -19.504 -19.542 -0.037 (0) + CaH[14C][18O]O2+ 3.132e-20 2.873e-20 -19.504 -19.542 -0.037 (0) + CaH[14C]O[18O]O+ 3.132e-20 2.873e-20 -19.504 -19.542 -0.037 (0) + Ca[14C]O2[18O] 5.150e-21 5.159e-21 -20.288 -20.287 0.001 (0) + H[14C]O[18O]2- 2.959e-21 2.707e-21 -20.529 -20.568 -0.039 (0) + H[14C][18O]2O- 2.959e-21 2.707e-21 -20.529 -20.568 -0.039 (0) + H[14C][18O]O[18O]- 2.959e-21 2.707e-21 -20.529 -20.568 -0.039 (0) + [14C]O2[18O]-2 2.642e-21 1.851e-21 -20.578 -20.733 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -6498,23 +6540,23 @@ O(0) 4.192e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 8.347e-17 - O[18O] 8.331e-17 8.345e-17 -16.079 -16.079 0.001 (0) - [18O]2 8.311e-20 8.324e-20 -19.080 -19.080 0.001 (0) +[18O](0) 2.940e-16 + O[18O] 2.934e-16 2.939e-16 -15.533 -15.532 0.001 (0) + [18O]2 2.927e-19 2.932e-19 -18.534 -18.533 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -123.60 -126.46 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -133.36 -136.22 -2.86 [14C]H4 + [14C]H4(g) -134.46 -137.32 -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) -16.79 -19.08 -2.29 [18O]2 + [18O]2(g) -16.24 -18.53 -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] @@ -6528,14 +6570,14 @@ O(0) 4.192e-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) -120.55 -123.41 -2.86 CH4 + CH4(g) -121.65 -124.51 -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) -36.20 -39.35 -3.15 H2 + H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.79 -13.68 -2.89 O2 - O[18O](g) -13.49 -16.38 -2.89 O[18O] + O2(g) -10.24 -13.13 -2.89 O2 + O[18O](g) -12.94 -15.83 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6559,6 +6601,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 30. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6605,34 +6653,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 - Ca[14C]O3(s) 7.17e-17 7.17e-17 1.43e-13 - Ca[14C]O2[18O](s) 4.42e-19 4.42e-19 8.83e-16 - Ca[14C]O[18O]2(s) 9.06e-22 9.06e-22 1.81e-18 - Ca[14C][18O]3(s) 6.20e-25 6.19e-25 1.24e-21 + Ca[14C]O3(s) 7.18e-17 7.18e-17 1.44e-13 + Ca[14C]O2[18O](s) 4.42e-19 4.42e-19 8.85e-16 + Ca[14C]O[18O]2(s) 9.08e-22 9.08e-22 1.82e-18 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9929 permil - R(13C) 1.11357e-02 -3.9806 permil - R(14C) 1.44907e-13 12.323 pmc + R(13C) 1.11357e-02 -3.9825 permil + R(14C) 1.45155e-13 12.344 pmc R(18O) H2O(l) 1.99519e-03 -4.9944 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99519e-03 -4.9944 permil - R(13C) CO2(aq) 1.10560e-02 -11.109 permil - R(14C) CO2(aq) 1.42838e-13 12.147 pmc + R(13C) CO2(aq) 1.10560e-02 -11.111 permil + R(14C) CO2(aq) 1.43083e-13 12.168 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99519e-03 -4.9944 permil - R(13C) HCO3- 1.11522e-02 -2.5055 permil - R(14C) HCO3- 1.45335e-13 12.36 pmc + R(13C) HCO3- 1.11522e-02 -2.5074 permil + R(14C) HCO3- 1.45584e-13 12.381 pmc R(18O) CO3-2 1.99519e-03 -4.9944 permil - R(13C) CO3-2 1.11362e-02 -3.937 permil - R(14C) CO3-2 1.44918e-13 12.324 pmc + R(13C) CO3-2 1.11362e-02 -3.9389 permil + R(14C) CO3-2 1.45166e-13 12.345 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11743e-02 -0.52978 permil - R(14C) Calcite 1.45911e-13 12.409 pmc + R(13C) Calcite 1.11743e-02 -0.53171 permil + R(14C) Calcite 1.46161e-13 12.43 pmc --------------------------------Isotope Alphas--------------------------------- @@ -6642,12 +6690,12 @@ 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 -2.2389e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2791e-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 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.685e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7167e-09 0 Alpha 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 @@ -6661,22 +6709,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.503e-05 6.484e-05 - [14C] 8.462e-16 8.438e-16 + [14C] 8.477e-16 8.452e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.093 Adjusted to redox equilibrium + pe = 11.229 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 42 (143 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6689,7 +6737,7 @@ 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 -123.253 -123.252 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.341 -124.341 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) @@ -6718,13 +6766,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.763e-40 - H2 4.881e-40 4.889e-40 -39.311 -39.311 0.001 (0) -O(0) 3.482e-14 - O2 1.734e-14 1.737e-14 -13.761 -13.760 0.001 (0) - O[18O] 6.919e-17 6.930e-17 -16.160 -16.159 0.001 (0) +H(0) 5.217e-40 + H2 2.608e-40 2.613e-40 -39.584 -39.583 0.001 (0) +O(0) 1.219e-13 + O2 6.073e-14 6.083e-14 -13.217 -13.216 0.001 (0) + O[18O] 2.423e-16 2.427e-16 -15.616 -15.615 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.209 -125.208 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.298 -126.297 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) @@ -6744,25 +6792,25 @@ O(0) 3.482e-14 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.098 -136.097 0.001 (0) -[14C](4) 8.462e-16 - H[14C]O3- 6.836e-16 6.254e-16 -15.165 -15.204 -0.039 (0) - [14C]O2 1.422e-16 1.425e-16 -15.847 -15.846 0.001 (0) - CaH[14C]O3+ 1.444e-17 1.324e-17 -16.841 -16.878 -0.037 (0) - H[14C][18O]O2- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) - H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) - H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) - Ca[14C]O3 7.913e-19 7.926e-19 -18.102 -18.101 0.001 (0) - [14C]O[18O] 5.915e-19 5.925e-19 -18.228 -18.227 0.001 (0) - [14C]O3-2 4.059e-19 2.844e-19 -18.392 -18.546 -0.155 (0) - CaH[14C]O2[18O]+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) - CaH[14C][18O]O2+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) - CaH[14C]O[18O]O+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) - Ca[14C]O2[18O] 4.737e-21 4.744e-21 -20.325 -20.324 0.001 (0) - H[14C][18O]2O- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) - H[14C][18O]O[18O]- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) - H[14C]O[18O]2- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) - [14C]O2[18O]-2 2.430e-21 1.702e-21 -20.614 -20.769 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.186 -137.185 0.001 (0) +[14C](4) 8.477e-16 + H[14C]O3- 6.848e-16 6.265e-16 -15.164 -15.203 -0.039 (0) + [14C]O2 1.425e-16 1.427e-16 -15.846 -15.846 0.001 (0) + CaH[14C]O3+ 1.446e-17 1.326e-17 -16.840 -16.877 -0.037 (0) + H[14C][18O]O2- 1.366e-18 1.250e-18 -17.864 -17.903 -0.039 (0) + H[14C]O[18O]O- 1.366e-18 1.250e-18 -17.864 -17.903 -0.039 (0) + H[14C]O2[18O]- 1.366e-18 1.250e-18 -17.864 -17.903 -0.039 (0) + Ca[14C]O3 7.927e-19 7.940e-19 -18.101 -18.100 0.001 (0) + [14C]O[18O] 5.925e-19 5.935e-19 -18.227 -18.227 0.001 (0) + [14C]O3-2 4.066e-19 2.849e-19 -18.391 -18.545 -0.155 (0) + CaH[14C]O2[18O]+ 2.885e-20 2.647e-20 -19.540 -19.577 -0.037 (0) + CaH[14C][18O]O2+ 2.885e-20 2.647e-20 -19.540 -19.577 -0.037 (0) + CaH[14C]O[18O]O+ 2.885e-20 2.647e-20 -19.540 -19.577 -0.037 (0) + Ca[14C]O2[18O] 4.745e-21 4.753e-21 -20.324 -20.323 0.001 (0) + H[14C][18O]2O- 2.726e-21 2.494e-21 -20.564 -20.603 -0.039 (0) + H[14C][18O]O[18O]- 2.726e-21 2.494e-21 -20.564 -20.603 -0.039 (0) + H[14C]O[18O]2- 2.726e-21 2.494e-21 -20.564 -20.603 -0.039 (0) + [14C]O2[18O]-2 2.434e-21 1.705e-21 -20.614 -20.768 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) @@ -6772,23 +6820,23 @@ O(0) 3.482e-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) 6.933e-17 - O[18O] 6.919e-17 6.930e-17 -16.160 -16.159 0.001 (0) - [18O]2 6.902e-20 6.914e-20 -19.161 -19.160 0.001 (0) +[18O](0) 2.428e-16 + O[18O] 2.423e-16 2.427e-16 -15.616 -15.615 0.001 (0) + [18O]2 2.417e-19 2.421e-19 -18.617 -18.616 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.35 -125.21 -2.86 [13C]H4 + [13C]H4(g) -123.44 -126.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -133.24 -136.10 -2.86 [14C]H4 + [14C]H4(g) -134.33 -137.19 -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) -16.87 -19.16 -2.29 [18O]2 + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6802,14 +6850,14 @@ O(0) 3.482e-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) -120.39 -123.25 -2.86 CH4 + CH4(g) -121.48 -124.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.16 -39.31 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.87 -13.76 -2.89 O2 - O[18O](g) -13.57 -16.46 -2.89 O[18O] + O2(g) -10.32 -13.22 -2.89 O2 + O[18O](g) -13.02 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6833,6 +6881,36 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-14 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying scaling pure_phase columns 1e-10 ... + Using solution 1. Solution after simulation 31. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6870,43 +6948,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 - CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 - Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 - Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 - Ca[14C]O3(s) 6.61e-17 6.61e-17 1.32e-13 - Ca[14C]O2[18O](s) 4.07e-19 4.07e-19 8.14e-16 - Ca[14C]O[18O]2(s) 8.35e-22 8.35e-22 1.67e-18 - Ca[14C][18O]3(s) 5.71e-25 5.70e-25 1.14e-21 +Calcite 1.21e-26 + Calcite 1.01e-27 1.01e-29 8.33e-02 + CaCO2[18O](s) 1.01e-27 1.01e-29 8.33e-02 + CaCO[18O]2(s) 1.01e-27 1.01e-29 8.33e-02 + CaC[18O]3(s) 1.01e-27 1.01e-29 8.33e-02 + Ca[13C]O3(s) 1.01e-27 1.01e-29 8.33e-02 + Ca[13C]O2[18O](s) 1.01e-27 1.01e-29 8.33e-02 + Ca[13C]O[18O]2(s) 1.01e-27 1.01e-29 8.33e-02 + Ca[13C][18O]3(s) 1.01e-27 1.01e-29 8.33e-02 + Ca[14C]O3(s) 1.01e-27 1.01e-29 8.33e-02 + Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 8.33e-02 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 8.33e-02 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 8.33e-02 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9927 permil - R(13C) 1.11380e-02 -3.777 permil - R(14C) 1.33492e-13 11.352 pmc - R(18O) H2O(l) 1.99519e-03 -4.9943 permil - R(18O) OH- 1.92122e-03 -41.881 permil - R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.9943 permil - R(13C) CO2(aq) 1.10583e-02 -10.907 permil - R(14C) CO2(aq) 1.31587e-13 11.19 pmc - R(18O) CO2(aq) 2.07915e-03 36.88 permil - R(18O) HCO3- 1.99519e-03 -4.9943 permil - R(13C) HCO3- 1.11545e-02 -2.3016 permil - R(14C) HCO3- 1.33887e-13 11.386 pmc - R(18O) CO3-2 1.99519e-03 -4.9943 permil - R(13C) CO3-2 1.11385e-02 -3.7334 permil - R(14C) CO3-2 1.33503e-13 11.353 pmc - R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11766e-02 -0.3255 permil - R(14C) Calcite 1.34417e-13 11.431 pmc + R(18O) 1.99519e-03 -4.992 permil + R(13C) 1.11410e-02 -3.5087 permil + R(14C) 1.33793e-13 11.378 pmc + R(18O) H2O(l) 1.99519e-03 -4.9928 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9928 permil + R(13C) CO2(aq) 1.10528e-02 -11.397 permil + R(14C) CO2(aq) 1.31683e-13 11.199 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9928 permil + R(13C) HCO3- 1.11489e-02 -2.7959 permil + R(14C) HCO3- 1.33984e-13 11.394 pmc + R(18O) CO3-2 1.99519e-03 -4.9928 permil + R(13C) CO3-2 1.11329e-02 -4.227 permil + R(14C) CO3-2 1.33600e-13 11.362 pmc + R(18O) Calcite 9.99999e-01 4.977e+05 permil + R(13C) Calcite 1.00000e+00 88444 permil + R(14C) Calcite 1.00000e+00 8.5042e+13 pmc --------------------------------Isotope Alphas--------------------------------- @@ -6916,174 +6994,180 @@ 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 -2.2419e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-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 -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 -1.4785e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6058e-09 0 Alpha 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 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 18O Calcite/H2O(l) 501.21 6217 28.383 +Alpha 13C Calcite/CO2(aq) 90.475 4505.1 10.641 +Alpha 14C Calcite/CO2(aq) 7.594e+12 29658 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 - [13C] 6.505e-05 6.486e-05 - [14C] 7.796e-16 7.773e-16 + C 6.336e-03 6.317e-03 + Ca 2.953e-03 2.944e-03 + [13C] 7.059e-05 7.038e-05 + [14C] 8.477e-16 8.452e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- - pH = 6.989 Charge balance - pe = 11.060 Adjusted to redox equilibrium + pH = 7.346 Charge balance + pe = 10.886 Adjusted to redox equilibrium Activity of water = 0.998 - Ionic strength (mol/kgw) = 7.138e-03 + Ionic strength (mol/kgw) = 8.534e-03 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total alkalinity (eq/kg) = 5.905e-03 + Total CO2 (mol/kg) = 6.336e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 67 (972 overall) Total H = 1.110126e+02 - Total O = 5.540996e+01 + Total O = 5.541146e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 - OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + OH- 2.438e-07 2.210e-07 -6.613 -6.656 -0.043 (0) + H3O+ 4.912e-08 4.511e-08 -7.309 -7.346 -0.037 0.00 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 -122.993 -122.992 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 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) -Ca 2.451e-03 - Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.134e-39 - H2 5.669e-40 5.678e-40 -39.246 -39.246 0.001 (0) -O(0) 2.581e-14 - O2 1.285e-14 1.288e-14 -13.891 -13.890 0.001 (0) - O[18O] 5.130e-17 5.138e-17 -16.290 -16.289 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.737 -124.736 0.001 (0) +C(4) 6.336e-03 + HCO3- 5.618e-03 5.102e-03 -2.250 -2.292 -0.042 (0) + CO2 5.187e-04 5.197e-04 -3.285 -3.284 0.001 (0) + CaHCO3+ 1.375e-04 1.253e-04 -3.862 -3.902 -0.040 (0) + CaCO3 1.708e-05 1.711e-05 -4.768 -4.767 0.001 (0) + HC[18O]O2- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) + HCO2[18O]- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) + HCO[18O]O- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) + CO3-2 7.783e-06 5.295e-06 -5.109 -5.276 -0.167 (0) + CO[18O] 2.157e-06 2.161e-06 -5.666 -5.665 0.001 (0) + CaHCO2[18O]+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + CaHC[18O]O2+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + CaHCO[18O]O+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + CaCO2[18O] 1.022e-07 1.024e-07 -6.990 -6.990 0.001 (0) + CO2[18O]-2 4.658e-08 3.169e-08 -7.332 -7.499 -0.167 (0) + HC[18O]2O- 2.236e-08 2.031e-08 -7.650 -7.692 -0.042 (0) + HCO[18O]2- 2.236e-08 2.031e-08 -7.650 -7.692 -0.042 (0) + HC[18O]O[18O]- 2.236e-08 2.031e-08 -7.650 -7.692 -0.042 (0) +Ca 2.953e-03 + Ca+2 2.795e-03 1.924e-03 -2.554 -2.716 -0.162 (0) + CaHCO3+ 1.375e-04 1.253e-04 -3.862 -3.902 -0.040 (0) + CaCO3 1.708e-05 1.711e-05 -4.768 -4.767 0.001 (0) + CaH[13C]O3+ 1.533e-06 1.397e-06 -5.814 -5.855 -0.040 (0) + CaHCO2[18O]+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + CaHC[18O]O2+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + CaHCO[18O]O+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + Ca[13C]O3 1.901e-07 1.905e-07 -6.721 -6.720 0.001 (0) + CaCO2[18O] 1.022e-07 1.024e-07 -6.990 -6.990 0.001 (0) + CaH[13C]O[18O]O+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) + CaH[13C]O2[18O]+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) + CaH[13C][18O]O2+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) +H(0) 4.889e-40 + H2 2.445e-40 2.449e-40 -39.612 -39.611 0.001 (0) +O(0) 1.387e-13 + O2 6.906e-14 6.920e-14 -13.161 -13.160 0.001 (0) + O[18O] 2.756e-16 2.761e-16 -15.560 -15.559 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.949 -124.948 0.001 (0) -[13C](4) 6.505e-05 - H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -126.693 -126.692 0.001 (0) +[13C](4) 7.059e-05 + H[13C]O3- 6.263e-05 5.688e-05 -4.203 -4.245 -0.042 (0) + [13C]O2 5.733e-06 5.745e-06 -5.242 -5.241 0.001 (0) + CaH[13C]O3+ 1.533e-06 1.397e-06 -5.814 -5.855 -0.040 (0) + Ca[13C]O3 1.901e-07 1.905e-07 -6.721 -6.720 0.001 (0) + H[13C][18O]O2- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) + H[13C]O2[18O]- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) + H[13C]O[18O]O- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) + [13C]O3-2 8.665e-08 5.894e-08 -7.062 -7.230 -0.167 (0) + [13C]O[18O] 2.384e-08 2.389e-08 -7.623 -7.622 0.001 (0) + CaH[13C]O2[18O]+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) + CaH[13C]O[18O]O+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) + CaH[13C][18O]O2+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) + Ca[13C]O2[18O] 1.138e-09 1.140e-09 -8.944 -8.943 0.001 (0) + [13C]O2[18O]-2 5.186e-10 3.528e-10 -9.285 -9.452 -0.167 (0) + H[13C]O[18O]2- 2.493e-10 2.264e-10 -9.603 -9.645 -0.042 (0) + H[13C][18O]2O- 2.493e-10 2.264e-10 -9.603 -9.645 -0.042 (0) + H[13C][18O]O[18O]- 2.493e-10 2.264e-10 -9.603 -9.645 -0.042 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.874 -135.873 0.001 (0) -[14C](4) 7.796e-16 - H[14C]O3- 6.297e-16 5.761e-16 -15.201 -15.239 -0.039 (0) - [14C]O2 1.310e-16 1.313e-16 -15.883 -15.882 0.001 (0) - CaH[14C]O3+ 1.330e-17 1.220e-17 -16.876 -16.914 -0.037 (0) - H[14C][18O]O2- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) - H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) - Ca[14C]O3 7.290e-19 7.302e-19 -18.137 -18.137 0.001 (0) - [14C]O[18O] 5.449e-19 5.458e-19 -18.264 -18.263 0.001 (0) - [14C]O3-2 3.740e-19 2.620e-19 -18.427 -18.582 -0.155 (0) - CaH[14C]O2[18O]+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) - CaH[14C][18O]O2+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) - CaH[14C]O[18O]O+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) - Ca[14C]O2[18O] 4.364e-21 4.371e-21 -20.360 -20.359 0.001 (0) - H[14C][18O]O[18O]- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) - H[14C]O[18O]2- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) - H[14C][18O]2O- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) - [14C]O2[18O]-2 2.238e-21 1.568e-21 -20.650 -20.805 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.617 -137.616 0.001 (0) +[14C](4) 8.477e-16 + H[14C]O3- 7.527e-16 6.836e-16 -15.123 -15.165 -0.042 (0) + [14C]O2 6.831e-17 6.844e-17 -16.166 -16.165 0.001 (0) + CaH[14C]O3+ 1.843e-17 1.679e-17 -16.735 -16.775 -0.040 (0) + Ca[14C]O3 2.282e-18 2.286e-18 -17.642 -17.641 0.001 (0) + H[14C]O2[18O]- 1.502e-18 1.364e-18 -17.823 -17.865 -0.042 (0) + H[14C]O[18O]O- 1.502e-18 1.364e-18 -17.823 -17.865 -0.042 (0) + H[14C][18O]O2- 1.502e-18 1.364e-18 -17.823 -17.865 -0.042 (0) + [14C]O3-2 1.040e-18 7.074e-19 -17.983 -18.150 -0.167 (0) + [14C]O[18O] 2.840e-19 2.846e-19 -18.547 -18.546 0.001 (0) + CaH[14C][18O]O2+ 3.676e-20 3.349e-20 -19.435 -19.475 -0.040 (0) + CaH[14C]O[18O]O+ 3.676e-20 3.349e-20 -19.435 -19.475 -0.040 (0) + CaH[14C]O2[18O]+ 3.676e-20 3.349e-20 -19.435 -19.475 -0.040 (0) + Ca[14C]O2[18O] 1.366e-20 1.369e-20 -19.865 -19.864 0.001 (0) + [14C]O2[18O]-2 6.224e-21 4.234e-21 -20.206 -20.373 -0.167 (0) + H[14C]O[18O]2- 2.996e-21 2.721e-21 -20.523 -20.565 -0.042 (0) + H[14C][18O]O[18O]- 2.996e-21 2.721e-21 -20.523 -20.565 -0.042 (0) + H[14C][18O]2O- 2.996e-21 2.721e-21 -20.523 -20.565 -0.042 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.140e-17 - O[18O] 5.130e-17 5.138e-17 -16.290 -16.289 0.001 (0) - [18O]2 5.117e-20 5.126e-20 -19.291 -19.290 0.001 (0) + HC[18O]O2- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) + HCO[18O]O- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) + HCO2[18O]- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) + CO[18O] 2.157e-06 2.161e-06 -5.666 -5.665 0.001 (0) + CaHCO2[18O]+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + CaHC[18O]O2+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + CaHCO[18O]O+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) + H[13C]O2[18O]- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) + H[13C][18O]O2- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) + H[13C]O[18O]O- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) +[18O](0) 2.761e-16 + O[18O] 2.756e-16 2.761e-16 -15.560 -15.559 0.001 (0) + [18O]2 2.749e-19 2.755e-19 -18.561 -18.560 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.09 -124.95 -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) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -133.01 -135.87 -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) -17.00 -19.29 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.13 -122.99 -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) -36.10 -39.25 -3.15 H2 + [13C][18O]2(g) -9.14 -10.64 -1.50 [13C][18O]2 + [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 + [13C]O2(g) -3.77 -5.24 -1.47 [13C]O2 + [13C]O[18O](g) -6.15 -7.94 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.06 -21.56 -1.50 [14C][18O]2 + [14C]H4(g) -134.76 -137.62 -2.86 [14C]H4 + [14C]O2(g) -14.70 -16.16 -1.47 [14C]O2 + [14C]O[18O](g) -17.08 -18.86 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -7.18 -8.68 -1.50 C[18O]2 + Ca[13C][18O]3(s) -9.53 -1.37 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -3.67 4.03 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.46 6.73 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.36 1.33 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.45 -12.29 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.59 -6.89 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.38 -4.19 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.28 -9.59 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -7.58 0.59 8.16 CaC[18O]3 + CaCO2[18O](s) -1.72 5.99 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.41 3.29 7.70 CaCO[18O]2 + Calcite 0.49 -7.99 -8.48 CaCO3 + CH4(g) -121.88 -124.74 -2.86 CH4 + CO2(g) -1.82 -3.28 -1.47 CO2 + CO[18O](g) -4.20 -5.98 -1.79 CO[18O] + 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) -11.00 -13.89 -2.89 O2 - O[18O](g) -13.70 -16.59 -2.89 O[18O] + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7107,6 +7191,30 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-14 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 32. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7144,43 +7252,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 - CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 - Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 - Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 - Ca[14C]O3(s) 6.09e-17 6.09e-17 1.22e-13 - Ca[14C]O2[18O](s) 3.75e-19 3.75e-19 7.49e-16 - Ca[14C]O[18O]2(s) 7.69e-22 7.69e-22 1.54e-18 - Ca[14C][18O]3(s) 5.26e-25 5.25e-25 1.05e-21 +Calcite 1.00e-03 + Calcite 9.83e-04 9.83e-04 9.83e-01 + CaCO2[18O](s) 6.05e-06 6.05e-06 6.05e-03 + CaCO[18O]2(s) 1.24e-08 1.24e-08 1.24e-05 + CaC[18O]3(s) 8.50e-12 8.50e-12 8.50e-09 + Ca[13C]O3(s) 1.10e-05 1.10e-05 1.10e-02 + Ca[13C]O2[18O](s) 6.77e-08 6.77e-08 6.77e-05 + Ca[13C]O[18O]2(s) 1.39e-10 1.39e-10 1.39e-07 + Ca[13C][18O]3(s) 9.50e-14 9.50e-14 9.50e-11 + Ca[14C]O3(s) 1.23e-16 1.23e-16 1.23e-13 + Ca[14C]O2[18O](s) 7.55e-19 7.55e-19 7.55e-16 + Ca[14C]O[18O]2(s) 1.55e-21 1.55e-21 1.55e-18 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 1.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9926 permil - R(13C) 1.11401e-02 -3.5895 permil - R(14C) 1.22977e-13 10.458 pmc + R(13C) 1.11399e-02 -3.6048 permil + R(14C) 1.23957e-13 10.542 pmc R(18O) H2O(l) 1.99519e-03 -4.9941 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9941 permil - R(13C) CO2(aq) 1.10603e-02 -10.72 permil - R(14C) CO2(aq) 1.21222e-13 10.309 pmc + R(13C) CO2(aq) 1.10602e-02 -10.736 permil + R(14C) CO2(aq) 1.22188e-13 10.391 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9941 permil - R(13C) HCO3- 1.11566e-02 -2.1137 permil - R(14C) HCO3- 1.23340e-13 10.489 pmc + R(13C) HCO3- 1.11564e-02 -2.1291 permil + R(14C) HCO3- 1.24323e-13 10.573 pmc R(18O) CO3-2 1.99519e-03 -4.9941 permil - R(13C) CO3-2 1.11406e-02 -3.5458 permil - R(14C) CO3-2 1.22986e-13 10.459 pmc + R(13C) CO3-2 1.11404e-02 -3.5611 permil + R(14C) CO3-2 1.23966e-13 10.542 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11787e-02 -0.13726 permil - R(14C) Calcite 1.23829e-13 10.531 pmc + R(13C) Calcite 1.11785e-02 -0.15262 permil + R(14C) Calcite 1.24816e-13 10.615 pmc --------------------------------Isotope Alphas--------------------------------- @@ -7190,12 +7298,12 @@ 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 -2.2782e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6761e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6317e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -7209,22 +7317,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.506e-05 6.487e-05 - [14C] 7.182e-16 7.161e-16 + [14C] 7.239e-16 7.218e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.982 Adjusted to redox equilibrium + pe = 11.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Iterations = 94 (798 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7237,14 +7345,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.365 -122.364 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.462 -124.461 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -7252,112 +7360,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.627e-39 - H2 8.136e-40 8.150e-40 -39.090 -39.089 0.001 (0) -O(0) 1.253e-14 - O2 6.241e-15 6.251e-15 -14.205 -14.204 0.001 (0) - O[18O] 2.490e-17 2.494e-17 -16.604 -16.603 0.001 (0) +H(0) 4.868e-40 + H2 2.434e-40 2.438e-40 -39.614 -39.613 0.001 (0) +O(0) 1.400e-13 + O2 6.973e-14 6.985e-14 -13.157 -13.156 0.001 (0) + O[18O] 2.783e-16 2.787e-16 -15.556 -15.555 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.321 -124.321 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.418 -126.417 0.001 (0) [13C](4) 6.506e-05 - H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 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 -135.282 -135.281 0.001 (0) -[14C](4) 7.182e-16 - H[14C]O3- 5.801e-16 5.307e-16 -15.236 -15.275 -0.039 (0) - [14C]O2 1.207e-16 1.209e-16 -15.918 -15.918 0.001 (0) - CaH[14C]O3+ 1.225e-17 1.124e-17 -16.912 -16.949 -0.037 (0) - H[14C][18O]O2- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) - H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) - H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) - Ca[14C]O3 6.716e-19 6.727e-19 -18.173 -18.172 0.001 (0) - [14C]O[18O] 5.020e-19 5.028e-19 -18.299 -18.299 0.001 (0) - [14C]O3-2 3.445e-19 2.413e-19 -18.463 -18.617 -0.155 (0) - CaH[14C]O2[18O]+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) - CaH[14C][18O]O2+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) - CaH[14C]O[18O]O+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) - Ca[14C]O2[18O] 4.020e-21 4.026e-21 -20.396 -20.395 0.001 (0) - H[14C]O[18O]2- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) - H[14C][18O]2O- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) - H[14C][18O]O[18O]- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) - [14C]O2[18O]-2 2.062e-21 1.445e-21 -20.686 -20.840 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.375 -137.374 0.001 (0) +[14C](4) 7.239e-16 + H[14C]O3- 5.848e-16 5.350e-16 -15.233 -15.272 -0.039 (0) + [14C]O2 1.217e-16 1.219e-16 -15.915 -15.914 0.001 (0) + CaH[14C]O3+ 1.235e-17 1.133e-17 -16.908 -16.946 -0.037 (0) + H[14C][18O]O2- 1.167e-18 1.067e-18 -17.933 -17.972 -0.039 (0) + H[14C]O2[18O]- 1.167e-18 1.067e-18 -17.933 -17.972 -0.039 (0) + H[14C]O[18O]O- 1.167e-18 1.067e-18 -17.933 -17.972 -0.039 (0) + Ca[14C]O3 6.769e-19 6.780e-19 -18.169 -18.169 0.001 (0) + [14C]O[18O] 5.060e-19 5.068e-19 -18.296 -18.295 0.001 (0) + [14C]O3-2 3.473e-19 2.433e-19 -18.459 -18.614 -0.155 (0) + CaH[14C][18O]O2+ 2.464e-20 2.260e-20 -19.608 -19.646 -0.037 (0) + CaH[14C]O[18O]O+ 2.464e-20 2.260e-20 -19.608 -19.646 -0.037 (0) + CaH[14C]O2[18O]+ 2.464e-20 2.260e-20 -19.608 -19.646 -0.037 (0) + Ca[14C]O2[18O] 4.052e-21 4.058e-21 -20.392 -20.392 0.001 (0) + H[14C]O[18O]2- 2.328e-21 2.130e-21 -20.633 -20.672 -0.039 (0) + H[14C][18O]O[18O]- 2.328e-21 2.130e-21 -20.633 -20.672 -0.039 (0) + H[14C][18O]2O- 2.328e-21 2.130e-21 -20.633 -20.672 -0.039 (0) + [14C]O2[18O]-2 2.079e-21 1.456e-21 -20.682 -20.837 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.495e-17 - O[18O] 2.490e-17 2.494e-17 -16.604 -16.603 0.001 (0) - [18O]2 2.484e-20 2.488e-20 -19.605 -19.604 0.001 (0) +[18O](0) 2.788e-16 + O[18O] 2.783e-16 2.787e-16 -15.556 -15.555 0.001 (0) + [18O]2 2.776e-19 2.781e-19 -18.557 -18.556 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.46 -124.32 -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) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -132.42 -135.28 -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) -17.31 -19.60 -2.29 [18O]2 + [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 + [14C]H4(g) -134.51 -137.37 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.91 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.61 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.13 -7.42 7.70 Ca[14C]O2[18O] + Ca[14C][18O]3(s) -20.97 -12.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.12 -7.42 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.50 -122.36 -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) -35.94 -39.09 -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) -11.31 -14.20 -2.89 O2 - O[18O](g) -14.01 -16.90 -2.89 O[18O] + O2(g) -10.26 -13.16 -2.89 O2 + O[18O](g) -12.96 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7381,6 +7489,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 33. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7427,34 +7541,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 - Ca[14C]O3(s) 5.61e-17 5.61e-17 1.12e-13 - Ca[14C]O2[18O](s) 3.45e-19 3.45e-19 6.90e-16 - Ca[14C]O[18O]2(s) 7.09e-22 7.09e-22 1.42e-18 - Ca[14C][18O]3(s) 4.85e-25 4.84e-25 9.70e-22 + Ca[14C]O3(s) 5.65e-17 5.65e-17 1.13e-13 + Ca[14C]O2[18O](s) 3.48e-19 3.48e-19 6.96e-16 + Ca[14C]O[18O]2(s) 7.14e-22 7.14e-22 1.43e-18 + Ca[14C][18O]3(s) 4.89e-25 4.88e-25 9.77e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9925 permil - R(13C) 1.11420e-02 -3.4166 permil - R(14C) 1.13290e-13 9.6344 pmc + R(13C) 1.11418e-02 -3.4307 permil + R(14C) 1.14193e-13 9.7112 pmc R(18O) H2O(l) 1.99519e-03 -4.994 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.994 permil - R(13C) CO2(aq) 1.10623e-02 -10.549 permil - R(14C) CO2(aq) 1.11673e-13 9.4969 pmc + R(13C) CO2(aq) 1.10621e-02 -10.563 permil + R(14C) CO2(aq) 1.12563e-13 9.5726 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.994 permil - R(13C) HCO3- 1.11585e-02 -1.9406 permil - R(14C) HCO3- 1.13625e-13 9.6629 pmc + R(13C) HCO3- 1.11583e-02 -1.9547 permil + R(14C) HCO3- 1.14530e-13 9.7399 pmc R(18O) CO3-2 1.99519e-03 -4.994 permil - R(13C) CO3-2 1.11425e-02 -3.3729 permil - R(14C) CO3-2 1.13299e-13 9.6352 pmc + R(13C) CO3-2 1.11423e-02 -3.387 permil + R(14C) CO3-2 1.14202e-13 9.7119 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11806e-02 0.036198 permil - R(14C) Calcite 1.14075e-13 9.7012 pmc + R(13C) Calcite 1.11804e-02 0.022049 permil + R(14C) Calcite 1.14984e-13 9.7785 pmc --------------------------------Isotope Alphas--------------------------------- @@ -7464,12 +7578,12 @@ 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 -2.2486e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-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 -1.5983e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.608e-09 0 Alpha 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 @@ -7483,22 +7597,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.507e-05 6.488e-05 - [14C] 6.616e-16 6.597e-16 + [14C] 6.669e-16 6.649e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.972 Adjusted to redox equilibrium + pe = 11.258 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 43 + Iterations = 29 (130 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7511,13 +7625,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.288 -122.287 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.578 -124.578 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -7526,9 +7640,9 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7540,77 +7654,77 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.701e-39 - H2 8.505e-40 8.519e-40 -39.070 -39.070 0.001 (0) -O(0) 1.147e-14 - O2 5.711e-15 5.721e-15 -14.243 -14.243 0.001 (0) - O[18O] 2.279e-17 2.283e-17 -16.642 -16.642 0.001 (0) +H(0) 4.551e-40 + H2 2.276e-40 2.279e-40 -39.643 -39.642 0.001 (0) +O(0) 1.602e-13 + O2 7.978e-14 7.991e-14 -13.098 -13.097 0.001 (0) + O[18O] 3.183e-16 3.189e-16 -15.497 -15.496 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.244 -124.244 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.535 -126.534 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 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 -135.240 -135.240 0.001 (0) -[14C](4) 6.616e-16 - H[14C]O3- 5.344e-16 4.889e-16 -15.272 -15.311 -0.039 (0) - [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) - CaH[14C]O3+ 1.129e-17 1.035e-17 -16.947 -16.985 -0.037 (0) - H[14C][18O]O2- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) - H[14C]O2[18O]- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) - Ca[14C]O3 6.187e-19 6.197e-19 -18.209 -18.208 0.001 (0) - [14C]O[18O] 4.624e-19 4.632e-19 -18.335 -18.334 0.001 (0) - [14C]O3-2 3.174e-19 2.223e-19 -18.498 -18.653 -0.155 (0) - CaH[14C]O2[18O]+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) - CaH[14C][18O]O2+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) - Ca[14C]O2[18O] 3.703e-21 3.709e-21 -20.431 -20.431 0.001 (0) - H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) - H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) - H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) - [14C]O2[18O]-2 1.900e-21 1.331e-21 -20.721 -20.876 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.527 -137.526 0.001 (0) +[14C](4) 6.669e-16 + H[14C]O3- 5.387e-16 4.928e-16 -15.269 -15.307 -0.039 (0) + [14C]O2 1.121e-16 1.123e-16 -15.950 -15.950 0.001 (0) + CaH[14C]O3+ 1.138e-17 1.044e-17 -16.944 -16.982 -0.037 (0) + H[14C][18O]O2- 1.075e-18 9.833e-19 -17.969 -18.007 -0.039 (0) + H[14C]O2[18O]- 1.075e-18 9.833e-19 -17.969 -18.007 -0.039 (0) + H[14C]O[18O]O- 1.075e-18 9.833e-19 -17.969 -18.007 -0.039 (0) + Ca[14C]O3 6.236e-19 6.246e-19 -18.205 -18.204 0.001 (0) + [14C]O[18O] 4.661e-19 4.669e-19 -18.332 -18.331 0.001 (0) + [14C]O3-2 3.199e-19 2.241e-19 -18.495 -18.650 -0.155 (0) + CaH[14C][18O]O2+ 2.270e-20 2.082e-20 -19.644 -19.682 -0.037 (0) + CaH[14C]O[18O]O+ 2.270e-20 2.082e-20 -19.644 -19.682 -0.037 (0) + CaH[14C]O2[18O]+ 2.270e-20 2.082e-20 -19.644 -19.682 -0.037 (0) + Ca[14C]O2[18O] 3.733e-21 3.739e-21 -20.428 -20.427 0.001 (0) + H[14C][18O]O[18O]- 2.144e-21 1.962e-21 -20.669 -20.707 -0.039 (0) + H[14C][18O]2O- 2.144e-21 1.962e-21 -20.669 -20.707 -0.039 (0) + H[14C]O[18O]2- 2.144e-21 1.962e-21 -20.669 -20.707 -0.039 (0) + [14C]O2[18O]-2 1.915e-21 1.341e-21 -20.718 -20.872 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.284e-17 - O[18O] 2.279e-17 2.283e-17 -16.642 -16.642 0.001 (0) - [18O]2 2.273e-20 2.277e-20 -19.643 -19.643 0.001 (0) +[18O](0) 3.190e-16 + O[18O] 3.183e-16 3.189e-16 -15.497 -15.496 0.001 (0) + [18O]2 3.176e-19 3.181e-19 -18.498 -18.497 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.38 -124.24 -2.86 [13C]H4 + [13C]H4(g) -123.67 -126.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -132.38 -135.24 -2.86 [14C]H4 + [14C]H4(g) -134.67 -137.53 -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) -17.35 -19.64 -2.29 [18O]2 + [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] + [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] @@ -7624,14 +7738,14 @@ O(0) 1.147e-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) -119.43 -122.29 -2.86 CH4 + CH4(g) -121.72 -124.58 -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) -35.92 -39.07 -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) -11.35 -14.24 -2.89 O2 - O[18O](g) -14.05 -16.94 -2.89 O[18O] + O2(g) -10.21 -13.10 -2.89 O2 + O[18O](g) -12.91 -15.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7655,6 +7769,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 34. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7701,34 +7821,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 - Ca[14C]O3(s) 5.16e-17 5.16e-17 1.03e-13 - Ca[14C]O2[18O](s) 3.18e-19 3.18e-19 6.36e-16 - Ca[14C]O[18O]2(s) 6.53e-22 6.53e-22 1.31e-18 - Ca[14C][18O]3(s) 4.47e-25 4.46e-25 8.93e-22 + Ca[14C]O3(s) 5.21e-17 5.21e-17 1.04e-13 + Ca[14C]O2[18O](s) 3.21e-19 3.21e-19 6.41e-16 + Ca[14C]O[18O]2(s) 6.58e-22 6.58e-22 1.32e-18 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9923 permil - R(13C) 1.11438e-02 -3.2573 permil - R(14C) 1.04366e-13 8.8755 pmc + R(13C) 1.11436e-02 -3.2703 permil + R(14C) 1.05198e-13 8.9462 pmc R(18O) H2O(l) 1.99519e-03 -4.9939 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9939 permil - R(13C) CO2(aq) 1.10640e-02 -10.391 permil - R(14C) CO2(aq) 1.02877e-13 8.7488 pmc + R(13C) CO2(aq) 1.10639e-02 -10.403 permil + R(14C) CO2(aq) 1.03696e-13 8.8186 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9939 permil - R(13C) HCO3- 1.11603e-02 -1.7811 permil - R(14C) HCO3- 1.04674e-13 8.9017 pmc + R(13C) HCO3- 1.11601e-02 -1.7941 permil + R(14C) HCO3- 1.05508e-13 8.9727 pmc R(18O) CO3-2 1.99519e-03 -4.9939 permil - R(13C) CO3-2 1.11443e-02 -3.2136 permil - R(14C) CO3-2 1.04374e-13 8.8762 pmc + R(13C) CO3-2 1.11441e-02 -3.2266 permil + R(14C) CO3-2 1.05206e-13 8.9469 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11824e-02 0.19604 permil - R(14C) Calcite 1.05089e-13 8.937 pmc + R(13C) Calcite 1.11822e-02 0.18301 permil + R(14C) Calcite 1.05927e-13 9.0082 pmc --------------------------------Isotope Alphas--------------------------------- @@ -7738,12 +7858,12 @@ 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 -2.2725e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-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 -1.6839e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -7757,22 +7877,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.508e-05 6.489e-05 - [14C] 6.095e-16 6.077e-16 + [14C] 6.143e-16 6.126e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.072 Adjusted to redox equilibrium + pe = 11.277 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Iterations = 92 (193 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7785,14 +7905,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.090 -123.089 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.724 -124.723 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -7800,9 +7920,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7814,98 +7934,98 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.072e-39 - H2 5.361e-40 5.369e-40 -39.271 -39.270 0.001 (0) -O(0) 2.887e-14 - O2 1.438e-14 1.440e-14 -13.842 -13.842 0.001 (0) - O[18O] 5.737e-17 5.747e-17 -16.241 -16.241 0.001 (0) +H(0) 4.186e-40 + H2 2.093e-40 2.096e-40 -39.679 -39.679 0.001 (0) +O(0) 1.894e-13 + O2 9.433e-14 9.448e-14 -13.025 -13.025 0.001 (0) + O[18O] 3.764e-16 3.770e-16 -15.424 -15.424 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.046 -125.045 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.680 -126.679 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.729 -9.883 -0.155 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.078 -136.077 0.001 (0) -[14C](4) 6.095e-16 - H[14C]O3- 4.923e-16 4.504e-16 -15.308 -15.346 -0.039 (0) - [14C]O2 1.024e-16 1.026e-16 -15.990 -15.989 0.001 (0) - CaH[14C]O3+ 1.040e-17 9.537e-18 -16.983 -17.021 -0.037 (0) - H[14C][18O]O2- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) - H[14C]O2[18O]- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) - Ca[14C]O3 5.699e-19 5.709e-19 -18.244 -18.243 0.001 (0) - [14C]O[18O] 4.260e-19 4.267e-19 -18.371 -18.370 0.001 (0) - [14C]O3-2 2.924e-19 2.048e-19 -18.534 -18.689 -0.155 (0) - CaH[14C]O2[18O]+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) - CaH[14C][18O]O2+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) - CaH[14C]O[18O]O+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) - Ca[14C]O2[18O] 3.411e-21 3.417e-21 -20.467 -20.466 0.001 (0) - H[14C][18O]O[18O]- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) - H[14C]O[18O]2- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) - H[14C][18O]2O- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) - [14C]O2[18O]-2 1.750e-21 1.226e-21 -20.757 -20.912 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.708 -137.708 0.001 (0) +[14C](4) 6.143e-16 + H[14C]O3- 4.963e-16 4.540e-16 -15.304 -15.343 -0.039 (0) + [14C]O2 1.033e-16 1.034e-16 -15.986 -15.985 0.001 (0) + CaH[14C]O3+ 1.048e-17 9.613e-18 -16.980 -17.017 -0.037 (0) + H[14C][18O]O2- 9.901e-19 9.058e-19 -18.004 -18.043 -0.039 (0) + H[14C]O2[18O]- 9.901e-19 9.058e-19 -18.004 -18.043 -0.039 (0) + H[14C]O[18O]O- 9.901e-19 9.058e-19 -18.004 -18.043 -0.039 (0) + Ca[14C]O3 5.745e-19 5.754e-19 -18.241 -18.240 0.001 (0) + [14C]O[18O] 4.294e-19 4.301e-19 -18.367 -18.366 0.001 (0) + [14C]O3-2 2.947e-19 2.065e-19 -18.531 -18.685 -0.155 (0) + CaH[14C][18O]O2+ 2.091e-20 1.918e-20 -19.680 -19.717 -0.037 (0) + CaH[14C]O[18O]O+ 2.091e-20 1.918e-20 -19.680 -19.717 -0.037 (0) + CaH[14C]O2[18O]+ 2.091e-20 1.918e-20 -19.680 -19.717 -0.037 (0) + Ca[14C]O2[18O] 3.439e-21 3.444e-21 -20.464 -20.463 0.001 (0) + H[14C][18O]2O- 1.975e-21 1.807e-21 -20.704 -20.743 -0.039 (0) + H[14C]O[18O]2- 1.975e-21 1.807e-21 -20.704 -20.743 -0.039 (0) + H[14C][18O]O[18O]- 1.975e-21 1.807e-21 -20.704 -20.743 -0.039 (0) + [14C]O2[18O]-2 1.764e-21 1.236e-21 -20.754 -20.908 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.749e-17 - O[18O] 5.737e-17 5.747e-17 -16.241 -16.241 0.001 (0) - [18O]2 5.723e-20 5.733e-20 -19.242 -19.242 0.001 (0) +[18O](0) 3.772e-16 + O[18O] 3.764e-16 3.770e-16 -15.424 -15.424 0.001 (0) + [18O]2 3.755e-19 3.761e-19 -18.425 -18.425 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -123.82 -126.68 -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) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -133.22 -136.08 -2.86 [14C]H4 + [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -134.85 -137.71 -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) -16.95 -19.24 -2.29 [18O]2 + [18O]2(g) -16.13 -18.42 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 + Ca[14C]O2[18O](s) -15.19 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.98 -4.79 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -121.86 -124.72 -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) -36.12 -39.27 -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) -10.95 -13.84 -2.89 O2 - O[18O](g) -13.65 -16.54 -2.89 O[18O] + O2(g) -10.13 -13.02 -2.89 O2 + O[18O](g) -12.83 -15.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7929,6 +8049,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 35. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7975,34 +8101,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 - Ca[14C]O3(s) 4.76e-17 4.76e-17 9.52e-14 - Ca[14C]O2[18O](s) 2.93e-19 2.93e-19 5.86e-16 - Ca[14C]O[18O]2(s) 6.01e-22 6.01e-22 1.20e-18 - Ca[14C][18O]3(s) 4.11e-25 4.10e-25 8.23e-22 + Ca[14C]O3(s) 4.80e-17 4.80e-17 9.59e-14 + Ca[14C]O2[18O](s) 2.95e-19 2.95e-19 5.91e-16 + Ca[14C]O[18O]2(s) 6.06e-22 6.06e-22 1.21e-18 + Ca[14C][18O]3(s) 4.15e-25 4.14e-25 8.29e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9922 permil - R(13C) 1.11454e-02 -3.1105 permil - R(14C) 9.61451e-14 8.1764 pmc + R(13C) 1.11453e-02 -3.1225 permil + R(14C) 9.69112e-14 8.2415 pmc R(18O) H2O(l) 1.99519e-03 -4.9937 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9937 permil - R(13C) CO2(aq) 1.10657e-02 -10.245 permil - R(14C) CO2(aq) 9.47729e-14 8.0597 pmc + R(13C) CO2(aq) 1.10655e-02 -10.257 permil + R(14C) CO2(aq) 9.55280e-14 8.1239 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9937 permil - R(13C) HCO3- 1.11619e-02 -1.6341 permil - R(14C) HCO3- 9.64291e-14 8.2005 pmc + R(13C) HCO3- 1.11618e-02 -1.6461 permil + R(14C) HCO3- 9.71974e-14 8.2659 pmc R(18O) CO3-2 1.99519e-03 -4.9937 permil - R(13C) CO3-2 1.11459e-02 -3.0668 permil - R(14C) CO3-2 9.61525e-14 8.177 pmc + R(13C) CO3-2 1.11458e-02 -3.0788 permil + R(14C) CO3-2 9.69186e-14 8.2422 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11840e-02 0.34333 permil - R(14C) Calcite 9.68115e-14 8.2331 pmc + R(13C) Calcite 1.11839e-02 0.33131 permil + R(14C) Calcite 9.75828e-14 8.2987 pmc --------------------------------Isotope Alphas--------------------------------- @@ -8012,12 +8138,12 @@ 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 -2.2532e-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 -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 -1.695e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6394e-09 0 Alpha 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 @@ -8031,22 +8157,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.509e-05 6.490e-05 - [14C] 5.615e-16 5.598e-16 + [14C] 5.660e-16 5.643e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.054 Adjusted to redox equilibrium + pe = 11.269 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Iterations = 35 (136 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8059,14 +8185,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.940 -122.940 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.668 -124.667 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) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -8074,9 +8200,9 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8088,77 +8214,77 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.169e-39 - H2 5.843e-40 5.853e-40 -39.233 -39.233 0.001 (0) -O(0) 2.430e-14 - O2 1.210e-14 1.212e-14 -13.917 -13.917 0.001 (0) - O[18O] 4.828e-17 4.836e-17 -16.316 -16.316 0.001 (0) +H(0) 4.324e-40 + H2 2.162e-40 2.165e-40 -39.665 -39.664 0.001 (0) +O(0) 1.775e-13 + O2 8.841e-14 8.855e-14 -13.054 -13.053 0.001 (0) + O[18O] 3.528e-16 3.534e-16 -15.453 -15.452 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.896 -124.896 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.624 -126.623 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 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 -135.964 -135.963 0.001 (0) -[14C](4) 5.615e-16 - H[14C]O3- 4.536e-16 4.149e-16 -15.343 -15.382 -0.039 (0) - [14C]O2 9.438e-17 9.453e-17 -16.025 -16.024 0.001 (0) - CaH[14C]O3+ 9.578e-18 8.786e-18 -17.019 -17.056 -0.037 (0) - H[14C][18O]O2- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) - H[14C]O[18O]O- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) - H[14C]O2[18O]- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) - Ca[14C]O3 5.250e-19 5.259e-19 -18.280 -18.279 0.001 (0) - [14C]O[18O] 3.924e-19 3.931e-19 -18.406 -18.406 0.001 (0) - [14C]O3-2 2.693e-19 1.887e-19 -18.570 -18.724 -0.155 (0) - CaH[14C]O2[18O]+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) - CaH[14C][18O]O2+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) - CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) - Ca[14C]O2[18O] 3.143e-21 3.148e-21 -20.503 -20.502 0.001 (0) - H[14C]O[18O]2- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) - H[14C][18O]2O- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) - H[14C][18O]O[18O]- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) - [14C]O2[18O]-2 1.612e-21 1.129e-21 -20.793 -20.947 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.688 -137.687 0.001 (0) +[14C](4) 5.660e-16 + H[14C]O3- 4.572e-16 4.182e-16 -15.340 -15.379 -0.039 (0) + [14C]O2 9.513e-17 9.528e-17 -16.022 -16.021 0.001 (0) + CaH[14C]O3+ 9.654e-18 8.856e-18 -17.015 -17.053 -0.037 (0) + H[14C][18O]O2- 9.121e-19 8.345e-19 -18.040 -18.079 -0.039 (0) + H[14C]O2[18O]- 9.121e-19 8.345e-19 -18.040 -18.079 -0.039 (0) + H[14C]O[18O]O- 9.121e-19 8.345e-19 -18.040 -18.079 -0.039 (0) + Ca[14C]O3 5.292e-19 5.301e-19 -18.276 -18.276 0.001 (0) + [14C]O[18O] 3.956e-19 3.962e-19 -18.403 -18.402 0.001 (0) + [14C]O3-2 2.715e-19 1.902e-19 -18.566 -18.721 -0.155 (0) + CaH[14C][18O]O2+ 1.926e-20 1.767e-20 -19.715 -19.753 -0.037 (0) + CaH[14C]O[18O]O+ 1.926e-20 1.767e-20 -19.715 -19.753 -0.037 (0) + CaH[14C]O2[18O]+ 1.926e-20 1.767e-20 -19.715 -19.753 -0.037 (0) + Ca[14C]O2[18O] 3.168e-21 3.173e-21 -20.499 -20.499 0.001 (0) + H[14C]O[18O]2- 1.820e-21 1.665e-21 -20.740 -20.779 -0.039 (0) + H[14C][18O]O[18O]- 1.820e-21 1.665e-21 -20.740 -20.779 -0.039 (0) + H[14C][18O]2O- 1.820e-21 1.665e-21 -20.740 -20.779 -0.039 (0) + [14C]O2[18O]-2 1.625e-21 1.138e-21 -20.789 -20.944 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.838e-17 - O[18O] 4.828e-17 4.836e-17 -16.316 -16.316 0.001 (0) - [18O]2 4.817e-20 4.824e-20 -19.317 -19.317 0.001 (0) +[18O](0) 3.535e-16 + O[18O] 3.528e-16 3.534e-16 -15.453 -15.452 0.001 (0) + [18O]2 3.519e-19 3.525e-19 -18.454 -18.453 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.04 -124.90 -2.86 [13C]H4 + [13C]H4(g) -123.76 -126.62 -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) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -133.10 -135.96 -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) -17.03 -19.32 -2.29 [18O]2 + [14C]H4(g) -134.83 -137.69 -2.86 [14C]H4 + [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -16.16 -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] @@ -8172,14 +8298,14 @@ O(0) 2.430e-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) -120.08 -122.94 -2.86 CH4 + CH4(g) -121.81 -124.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.08 -39.23 -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) -11.02 -13.92 -2.89 O2 - O[18O](g) -13.72 -16.62 -2.89 O[18O] + O2(g) -10.16 -13.05 -2.89 O2 + O[18O](g) -12.86 -15.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8203,6 +8329,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 36. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -8249,34 +8381,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 - Ca[14C]O3(s) 4.38e-17 4.38e-17 8.77e-14 - Ca[14C]O2[18O](s) 2.70e-19 2.70e-19 5.40e-16 - Ca[14C]O[18O]2(s) 5.54e-22 5.54e-22 1.11e-18 - Ca[14C][18O]3(s) 3.79e-25 3.78e-25 7.58e-22 + Ca[14C]O3(s) 4.42e-17 4.42e-17 8.84e-14 + Ca[14C]O2[18O](s) 2.72e-19 2.72e-19 5.44e-16 + Ca[14C]O[18O]2(s) 5.58e-22 5.58e-22 1.12e-18 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9921 permil - R(13C) 1.11469e-02 -2.9753 permil - R(14C) 8.85717e-14 7.5323 pmc + R(13C) 1.11468e-02 -2.9863 permil + R(14C) 8.92774e-14 7.5923 pmc R(18O) H2O(l) 1.99519e-03 -4.9936 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9936 permil - R(13C) CO2(aq) 1.10672e-02 -10.111 permil - R(14C) CO2(aq) 8.73076e-14 7.4248 pmc + R(13C) CO2(aq) 1.10670e-02 -10.122 permil + R(14C) CO2(aq) 8.80032e-14 7.484 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9936 permil - R(13C) HCO3- 1.11634e-02 -1.4986 permil - R(14C) HCO3- 8.88333e-14 7.5546 pmc + R(13C) HCO3- 1.11633e-02 -1.5097 permil + R(14C) HCO3- 8.95411e-14 7.6148 pmc R(18O) CO3-2 1.99519e-03 -4.9936 permil - R(13C) CO3-2 1.11474e-02 -2.9316 permil - R(14C) CO3-2 8.85785e-14 7.5329 pmc + R(13C) CO3-2 1.11473e-02 -2.9426 permil + R(14C) CO3-2 8.92843e-14 7.5929 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11856e-02 0.47905 permil - R(14C) Calcite 8.91855e-14 7.5845 pmc + R(13C) Calcite 1.11854e-02 0.46798 permil + R(14C) Calcite 8.98961e-14 7.645 pmc --------------------------------Isotope Alphas--------------------------------- @@ -8286,12 +8418,12 @@ 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 -2.2555e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2351e-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 -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 -1.7367e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5361e-09 0 Alpha 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 @@ -8305,22 +8437,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 - [14C] 5.172e-16 5.157e-16 + [14C] 5.214e-16 5.198e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.136 Adjusted to redox equilibrium + pe = 11.278 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 + Iterations = 54 (155 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8333,13 +8465,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.596 -123.595 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.738 -124.737 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -8348,9 +8480,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8362,98 +8494,98 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.012e-40 - H2 4.006e-40 4.012e-40 -39.397 -39.397 0.001 (0) -O(0) 5.170e-14 - O2 2.575e-14 2.579e-14 -13.589 -13.589 0.001 (0) - O[18O] 1.027e-16 1.029e-16 -15.988 -15.988 0.001 (0) +H(0) 4.152e-40 + H2 2.076e-40 2.079e-40 -39.683 -39.682 0.001 (0) +O(0) 1.925e-13 + O2 9.587e-14 9.603e-14 -13.018 -13.018 0.001 (0) + O[18O] 3.826e-16 3.832e-16 -15.417 -15.417 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.552 -125.551 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.694 -126.693 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + [13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 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 -136.655 -136.654 0.001 (0) -[14C](4) 5.172e-16 - H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0) - [14C]O2 8.694e-17 8.708e-17 -16.061 -16.060 0.001 (0) - CaH[14C]O3+ 8.823e-18 8.094e-18 -17.054 -17.092 -0.037 (0) - H[14C][18O]O2- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) - H[14C]O2[18O]- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) - Ca[14C]O3 4.837e-19 4.845e-19 -18.315 -18.315 0.001 (0) - [14C]O[18O] 3.615e-19 3.621e-19 -18.442 -18.441 0.001 (0) - [14C]O3-2 2.481e-19 1.738e-19 -18.605 -18.760 -0.155 (0) - CaH[14C]O2[18O]+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) - CaH[14C][18O]O2+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) - Ca[14C]O2[18O] 2.895e-21 2.900e-21 -20.538 -20.538 0.001 (0) - H[14C][18O]2O- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) - H[14C][18O]O[18O]- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) - H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) - [14C]O2[18O]-2 1.485e-21 1.040e-21 -20.828 -20.983 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.794 -137.793 0.001 (0) +[14C](4) 5.214e-16 + H[14C]O3- 4.212e-16 3.853e-16 -15.376 -15.414 -0.039 (0) + [14C]O2 8.763e-17 8.778e-17 -16.057 -16.057 0.001 (0) + CaH[14C]O3+ 8.893e-18 8.158e-18 -17.051 -17.088 -0.037 (0) + H[14C][18O]O2- 8.403e-19 7.688e-19 -18.076 -18.114 -0.039 (0) + H[14C]O2[18O]- 8.403e-19 7.688e-19 -18.076 -18.114 -0.039 (0) + H[14C]O[18O]O- 8.403e-19 7.688e-19 -18.076 -18.114 -0.039 (0) + Ca[14C]O3 4.875e-19 4.883e-19 -18.312 -18.311 0.001 (0) + [14C]O[18O] 3.644e-19 3.650e-19 -18.438 -18.438 0.001 (0) + [14C]O3-2 2.501e-19 1.752e-19 -18.602 -18.756 -0.155 (0) + CaH[14C][18O]O2+ 1.774e-20 1.628e-20 -19.751 -19.788 -0.037 (0) + CaH[14C]O[18O]O+ 1.774e-20 1.628e-20 -19.751 -19.788 -0.037 (0) + CaH[14C]O2[18O]+ 1.774e-20 1.628e-20 -19.751 -19.788 -0.037 (0) + Ca[14C]O2[18O] 2.918e-21 2.923e-21 -20.535 -20.534 0.001 (0) + H[14C][18O]O[18O]- 1.677e-21 1.534e-21 -20.776 -20.814 -0.039 (0) + H[14C][18O]2O- 1.677e-21 1.534e-21 -20.776 -20.814 -0.039 (0) + H[14C]O[18O]2- 1.677e-21 1.534e-21 -20.776 -20.814 -0.039 (0) + [14C]O2[18O]-2 1.497e-21 1.049e-21 -20.825 -20.979 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.029e-16 - O[18O] 1.027e-16 1.029e-16 -15.988 -15.988 0.001 (0) - [18O]2 1.025e-19 1.027e-19 -18.989 -18.989 0.001 (0) +[18O](0) 3.833e-16 + O[18O] 3.826e-16 3.832e-16 -15.417 -15.417 0.001 (0) + [18O]2 3.816e-19 3.823e-19 -18.418 -18.418 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -123.83 -126.69 -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) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 + [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -134.93 -137.79 -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) -16.70 -18.99 -2.29 [18O]2 + [18O]2(g) -16.13 -18.42 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -121.88 -124.74 -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) -36.25 -39.40 -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) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] + O2(g) -10.13 -13.02 -2.89 O2 + O[18O](g) -12.83 -15.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8523,34 +8655,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 - Ca[14C]O3(s) 4.04e-17 4.04e-17 8.08e-14 - Ca[14C]O2[18O](s) 2.49e-19 2.49e-19 4.97e-16 - Ca[14C]O[18O]2(s) 5.10e-22 5.10e-22 1.02e-18 - Ca[14C][18O]3(s) 3.49e-25 3.48e-25 6.98e-22 + Ca[14C]O3(s) 4.07e-17 4.07e-17 8.14e-14 + Ca[14C]O2[18O](s) 2.51e-19 2.51e-19 5.01e-16 + Ca[14C]O[18O]2(s) 5.14e-22 5.14e-22 1.03e-18 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9919 permil - R(13C) 1.11483e-02 -2.8506 permil - R(14C) 8.15948e-14 6.939 pmc + R(13C) 1.11482e-02 -2.8608 permil + R(14C) 8.22449e-14 6.9943 pmc R(18O) H2O(l) 1.99519e-03 -4.9934 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9934 permil - R(13C) CO2(aq) 1.10685e-02 -9.9868 permil - R(14C) CO2(aq) 8.04302e-14 6.84 pmc + R(13C) CO2(aq) 1.10684e-02 -9.9969 permil + R(14C) CO2(aq) 8.10711e-14 6.8945 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9934 permil - R(13C) HCO3- 1.11648e-02 -1.3738 permil - R(14C) HCO3- 8.18358e-14 6.9595 pmc + R(13C) HCO3- 1.11647e-02 -1.384 permil + R(14C) HCO3- 8.24878e-14 7.0149 pmc R(18O) CO3-2 1.99519e-03 -4.9934 permil - R(13C) CO3-2 1.11488e-02 -2.8069 permil - R(14C) CO3-2 8.16011e-14 6.9395 pmc + R(13C) CO3-2 1.11487e-02 -2.8171 permil + R(14C) CO3-2 8.22513e-14 6.9948 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11870e-02 0.60412 permil - R(14C) Calcite 8.21603e-14 6.9871 pmc + R(13C) Calcite 1.11868e-02 0.59393 permil + R(14C) Calcite 8.28149e-14 7.0428 pmc --------------------------------Isotope Alphas--------------------------------- @@ -8560,12 +8692,12 @@ 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 -2.2249e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.261e-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 -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 -1.7852e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6698e-09 0 Alpha 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 @@ -8579,22 +8711,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 - [14C] 4.765e-16 4.751e-16 + [14C] 4.803e-16 4.789e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.175 Adjusted to redox equilibrium + pe = 11.282 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8607,14 +8739,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.909 -123.908 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.767 -124.766 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -8622,9 +8754,9 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8636,83 +8768,83 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.692e-40 - H2 3.346e-40 3.351e-40 -39.475 -39.475 0.001 (0) -O(0) 7.411e-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) +H(0) 4.083e-40 + H2 2.042e-40 2.045e-40 -39.690 -39.689 0.001 (0) +O(0) 1.990e-13 + O2 9.912e-14 9.928e-14 -13.004 -13.003 0.001 (0) + O[18O] 3.955e-16 3.962e-16 -15.403 -15.402 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.865 -125.864 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.723 -126.722 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 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 -137.004 -137.003 0.001 (0) -[14C](4) 4.765e-16 - H[14C]O3- 3.849e-16 3.521e-16 -15.415 -15.453 -0.039 (0) - [14C]O2 8.009e-17 8.022e-17 -16.096 -16.096 0.001 (0) - CaH[14C]O3+ 8.128e-18 7.456e-18 -17.090 -17.127 -0.037 (0) - H[14C][18O]O2- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) - H[14C]O[18O]O- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) - H[14C]O2[18O]- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) - Ca[14C]O3 4.456e-19 4.463e-19 -18.351 -18.350 0.001 (0) - [14C]O[18O] 3.330e-19 3.336e-19 -18.477 -18.477 0.001 (0) - [14C]O3-2 2.286e-19 1.601e-19 -18.641 -18.796 -0.155 (0) - CaH[14C]O2[18O]+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) - CaH[14C][18O]O2+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) - CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) - Ca[14C]O2[18O] 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0) - H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) - H[14C]O[18O]2- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) - H[14C][18O]2O- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) - [14C]O2[18O]-2 1.368e-21 9.585e-22 -20.864 -21.018 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.858 -137.857 0.001 (0) +[14C](4) 4.803e-16 + H[14C]O3- 3.880e-16 3.550e-16 -15.411 -15.450 -0.039 (0) + [14C]O2 8.073e-17 8.086e-17 -16.093 -16.092 0.001 (0) + CaH[14C]O3+ 8.193e-18 7.516e-18 -17.087 -17.124 -0.037 (0) + H[14C][18O]O2- 7.741e-19 7.082e-19 -18.111 -18.150 -0.039 (0) + H[14C]O2[18O]- 7.741e-19 7.082e-19 -18.111 -18.150 -0.039 (0) + H[14C]O[18O]O- 7.741e-19 7.082e-19 -18.111 -18.150 -0.039 (0) + Ca[14C]O3 4.491e-19 4.499e-19 -18.348 -18.347 0.001 (0) + [14C]O[18O] 3.357e-19 3.363e-19 -18.474 -18.473 0.001 (0) + [14C]O3-2 2.304e-19 1.614e-19 -18.638 -18.792 -0.155 (0) + CaH[14C][18O]O2+ 1.635e-20 1.500e-20 -19.787 -19.824 -0.037 (0) + CaH[14C]O[18O]O+ 1.635e-20 1.500e-20 -19.787 -19.824 -0.037 (0) + CaH[14C]O2[18O]+ 1.635e-20 1.500e-20 -19.787 -19.824 -0.037 (0) + Ca[14C]O2[18O] 2.688e-21 2.693e-21 -20.571 -20.570 0.001 (0) + H[14C][18O]2O- 1.544e-21 1.413e-21 -20.811 -20.850 -0.039 (0) + H[14C]O[18O]2- 1.544e-21 1.413e-21 -20.811 -20.850 -0.039 (0) + H[14C][18O]O[18O]- 1.544e-21 1.413e-21 -20.811 -20.850 -0.039 (0) + [14C]O2[18O]-2 1.379e-21 9.661e-22 -20.860 -21.015 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 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) +[18O](0) 3.963e-16 + O[18O] 3.955e-16 3.962e-16 -15.403 -15.402 0.001 (0) + [18O]2 3.946e-19 3.952e-19 -18.404 -18.403 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -123.86 -126.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -134.14 -137.00 -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) -16.54 -18.83 -2.29 [18O]2 + [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 + [14C]H4(g) -135.00 -137.86 -2.86 [14C]H4 + [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.79 -1.79 [14C]O[18O] + [18O]2(g) -16.11 -18.40 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 + Ca[14C][18O]3(s) -21.15 -13.00 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 @@ -8720,14 +8852,14 @@ O(0) 7.411e-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) -121.91 -124.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.32 -39.47 -3.15 H2 + H2(g) -36.54 -39.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.54 -13.43 -2.89 O2 - O[18O](g) -13.24 -16.13 -2.89 O[18O] + O2(g) -10.11 -13.00 -2.89 O2 + O[18O](g) -12.81 -15.70 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8751,6 +8883,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 38. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -8797,34 +8935,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 - Ca[14C]O3(s) 3.72e-17 3.72e-17 7.44e-14 - Ca[14C]O2[18O](s) 2.29e-19 2.29e-19 4.58e-16 - Ca[14C]O[18O]2(s) 4.70e-22 4.70e-22 9.40e-19 - Ca[14C][18O]3(s) 3.22e-25 3.21e-25 6.43e-22 + Ca[14C]O3(s) 3.75e-17 3.75e-17 7.50e-14 + Ca[14C]O2[18O](s) 2.31e-19 2.31e-19 4.62e-16 + Ca[14C]O[18O]2(s) 4.74e-22 4.74e-22 9.48e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9918 permil - R(13C) 1.11496e-02 -2.7358 permil - R(14C) 7.51675e-14 6.3924 pmc + R(13C) 1.11495e-02 -2.7451 permil + R(14C) 7.57664e-14 6.4433 pmc R(18O) H2O(l) 1.99519e-03 -4.9933 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9933 permil - R(13C) CO2(aq) 1.10698e-02 -9.8728 permil - R(14C) CO2(aq) 7.40947e-14 6.3012 pmc + R(13C) CO2(aq) 1.10697e-02 -9.8821 permil + R(14C) CO2(aq) 7.46850e-14 6.3514 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9933 permil - R(13C) HCO3- 1.11661e-02 -1.2588 permil - R(14C) HCO3- 7.53895e-14 6.4113 pmc + R(13C) HCO3- 1.11660e-02 -1.2682 permil + R(14C) HCO3- 7.59902e-14 6.4624 pmc R(18O) CO3-2 1.99519e-03 -4.9933 permil - R(13C) CO3-2 1.11501e-02 -2.6921 permil - R(14C) CO3-2 7.51733e-14 6.3929 pmc + R(13C) CO3-2 1.11500e-02 -2.7014 permil + R(14C) CO3-2 7.57722e-14 6.4438 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11882e-02 0.71937 permil - R(14C) Calcite 7.56884e-14 6.4367 pmc + R(13C) Calcite 1.11881e-02 0.70997 permil + R(14C) Calcite 7.62915e-14 6.488 pmc --------------------------------Isotope Alphas--------------------------------- @@ -8834,12 +8972,12 @@ 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 -2.2554e-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 -1.1102e-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 -1.6643e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6704e-09 0 Alpha 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 @@ -8853,22 +8991,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.511e-05 6.492e-05 - [14C] 4.390e-16 4.377e-16 + [14C] 4.425e-16 4.412e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.197 Adjusted to redox equilibrium + pe = 11.266 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 67 (168 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8881,14 +9019,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.091 -124.090 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.640 -124.640 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -8896,9 +9034,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8910,98 +9048,98 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.026e-40 - H2 3.013e-40 3.018e-40 -39.521 -39.520 0.001 (0) -O(0) 9.137e-14 - O2 4.550e-14 4.558e-14 -13.342 -13.341 0.001 (0) - O[18O] 1.816e-16 1.819e-16 -15.741 -15.740 0.001 (0) +H(0) 4.392e-40 + H2 2.196e-40 2.200e-40 -39.658 -39.658 0.001 (0) +O(0) 1.720e-13 + O2 8.566e-14 8.580e-14 -13.067 -13.067 0.001 (0) + O[18O] 3.418e-16 3.424e-16 -15.466 -15.465 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.047 -126.046 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.596 -126.595 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.221 -137.220 0.001 (0) -[14C](4) 4.390e-16 - H[14C]O3- 3.546e-16 3.244e-16 -15.450 -15.489 -0.039 (0) - [14C]O2 7.378e-17 7.390e-17 -16.132 -16.131 0.001 (0) - CaH[14C]O3+ 7.488e-18 6.869e-18 -17.126 -17.163 -0.037 (0) - H[14C][18O]O2- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) - H[14C]O[18O]O- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) - H[14C]O2[18O]- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) - Ca[14C]O3 4.105e-19 4.112e-19 -18.387 -18.386 0.001 (0) - [14C]O[18O] 3.068e-19 3.073e-19 -18.513 -18.512 0.001 (0) - [14C]O3-2 2.106e-19 1.475e-19 -18.677 -18.831 -0.155 (0) - CaH[14C]O2[18O]+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) - CaH[14C][18O]O2+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) - CaH[14C]O[18O]O+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) - Ca[14C]O2[18O] 2.457e-21 2.461e-21 -20.610 -20.609 0.001 (0) - H[14C]O[18O]2- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) - H[14C][18O]2O- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) - H[14C][18O]O[18O]- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) - [14C]O2[18O]-2 1.260e-21 8.830e-22 -20.899 -21.054 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.767 -137.766 0.001 (0) +[14C](4) 4.425e-16 + H[14C]O3- 3.574e-16 3.270e-16 -15.447 -15.485 -0.039 (0) + [14C]O2 7.437e-17 7.449e-17 -16.129 -16.128 0.001 (0) + CaH[14C]O3+ 7.548e-18 6.924e-18 -17.122 -17.160 -0.037 (0) + H[14C][18O]O2- 7.131e-19 6.524e-19 -18.147 -18.185 -0.039 (0) + H[14C]O2[18O]- 7.131e-19 6.524e-19 -18.147 -18.185 -0.039 (0) + H[14C]O[18O]O- 7.131e-19 6.524e-19 -18.147 -18.185 -0.039 (0) + Ca[14C]O3 4.138e-19 4.144e-19 -18.383 -18.383 0.001 (0) + [14C]O[18O] 3.093e-19 3.098e-19 -18.510 -18.509 0.001 (0) + [14C]O3-2 2.123e-19 1.487e-19 -18.673 -18.828 -0.155 (0) + CaH[14C][18O]O2+ 1.506e-20 1.381e-20 -19.822 -19.860 -0.037 (0) + CaH[14C]O[18O]O+ 1.506e-20 1.381e-20 -19.822 -19.860 -0.037 (0) + CaH[14C]O2[18O]+ 1.506e-20 1.381e-20 -19.822 -19.860 -0.037 (0) + Ca[14C]O2[18O] 2.477e-21 2.481e-21 -20.606 -20.605 0.001 (0) + H[14C]O[18O]2- 1.423e-21 1.302e-21 -20.847 -20.885 -0.039 (0) + H[14C][18O]O[18O]- 1.423e-21 1.302e-21 -20.847 -20.885 -0.039 (0) + H[14C][18O]2O- 1.423e-21 1.302e-21 -20.847 -20.885 -0.039 (0) + [14C]O2[18O]-2 1.270e-21 8.900e-22 -20.896 -21.051 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.819e-16 - O[18O] 1.816e-16 1.819e-16 -15.741 -15.740 0.001 (0) - [18O]2 1.811e-19 1.814e-19 -18.742 -18.741 0.001 (0) +[18O](0) 3.425e-16 + O[18O] 3.418e-16 3.424e-16 -15.466 -15.465 0.001 (0) + [18O]2 3.410e-19 3.416e-19 -18.467 -18.467 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -123.74 -126.60 -2.86 [13C]H4 [13C]O2(g) -3.49 -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) -134.36 -137.22 -2.86 [14C]H4 + [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 + [14C]H4(g) -134.91 -137.77 -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) -16.45 -18.74 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.19 -13.04 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.34 -7.64 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.13 -4.94 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.03 -10.34 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -21.19 -13.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.34 -7.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.13 -4.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -121.78 -124.64 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -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) -10.45 -13.34 -2.89 O2 - O[18O](g) -13.15 -16.04 -2.89 O[18O] + O2(g) -10.17 -13.07 -2.89 O2 + O[18O](g) -12.87 -15.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9025,6 +9163,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 39. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9071,34 +9215,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 - Ca[14C]O3(s) 3.43e-17 3.43e-17 6.85e-14 - Ca[14C]O2[18O](s) 2.11e-19 2.11e-19 4.22e-16 - Ca[14C]O[18O]2(s) 4.33e-22 4.33e-22 8.66e-19 - Ca[14C][18O]3(s) 2.96e-25 2.95e-25 5.93e-22 + Ca[14C]O3(s) 3.45e-17 3.45e-17 6.91e-14 + Ca[14C]O2[18O](s) 2.13e-19 2.13e-19 4.25e-16 + Ca[14C]O[18O]2(s) 4.37e-22 4.37e-22 8.73e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9916 permil - R(13C) 1.11508e-02 -2.6299 permil - R(14C) 6.92465e-14 5.8889 pmc + R(13C) 1.11507e-02 -2.6386 permil + R(14C) 6.97982e-14 5.9358 pmc R(18O) H2O(l) 1.99519e-03 -4.9932 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9932 permil - R(13C) CO2(aq) 1.10710e-02 -9.7677 permil - R(14C) CO2(aq) 6.82581e-14 5.8048 pmc + R(13C) CO2(aq) 1.10709e-02 -9.7763 permil + R(14C) CO2(aq) 6.88020e-14 5.8511 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9932 permil - R(13C) HCO3- 1.11673e-02 -1.1528 permil - R(14C) HCO3- 6.94510e-14 5.9063 pmc + R(13C) HCO3- 1.11672e-02 -1.1614 permil + R(14C) HCO3- 7.00043e-14 5.9533 pmc R(18O) CO3-2 1.99519e-03 -4.9932 permil - R(13C) CO3-2 1.11513e-02 -2.5862 permil - R(14C) CO3-2 6.92518e-14 5.8893 pmc + R(13C) CO3-2 1.11512e-02 -2.5949 permil + R(14C) CO3-2 6.98036e-14 5.9362 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11894e-02 0.82557 permil - R(14C) Calcite 6.97264e-14 5.9297 pmc + R(13C) Calcite 1.11893e-02 0.8169 permil + R(14C) Calcite 7.02819e-14 5.9769 pmc --------------------------------Isotope Alphas--------------------------------- @@ -9108,12 +9252,12 @@ 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 -2.2647e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-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 -1.7333e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -9127,22 +9271,22 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.512e-05 6.493e-05 - [14C] 4.044e-16 4.032e-16 + [14C] 4.076e-16 4.064e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.194 Adjusted to redox equilibrium + pe = 11.235 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 61 (162 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9155,13 +9299,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.064 -124.063 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.389 -124.389 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -9170,9 +9314,9 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -9184,83 +9328,83 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.122e-40 - H2 3.061e-40 3.066e-40 -39.514 -39.513 0.001 (0) -O(0) 8.855e-14 - O2 4.410e-14 4.417e-14 -13.356 -13.355 0.001 (0) - O[18O] 1.760e-16 1.763e-16 -15.755 -15.754 0.001 (0) +H(0) 5.075e-40 + H2 2.537e-40 2.542e-40 -39.596 -39.595 0.001 (0) +O(0) 1.288e-13 + O2 6.416e-14 6.427e-14 -13.193 -13.192 0.001 (0) + O[18O] 2.560e-16 2.565e-16 -15.592 -15.591 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.019 -126.019 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.345 -126.344 0.001 (0) [13C](4) 6.512e-05 - H[13C]O3- 5.253e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 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 -137.229 -137.229 0.001 (0) -[14C](4) 4.044e-16 - H[14C]O3- 3.267e-16 2.989e-16 -15.486 -15.525 -0.039 (0) - [14C]O2 6.797e-17 6.808e-17 -16.168 -16.167 0.001 (0) - CaH[14C]O3+ 6.898e-18 6.328e-18 -17.161 -17.199 -0.037 (0) - H[14C][18O]O2- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) - H[14C]O[18O]O- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) - H[14C]O2[18O]- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) - Ca[14C]O3 3.782e-19 3.788e-19 -18.422 -18.422 0.001 (0) - [14C]O[18O] 2.826e-19 2.831e-19 -18.549 -18.548 0.001 (0) - [14C]O3-2 1.940e-19 1.359e-19 -18.712 -18.867 -0.155 (0) - CaH[14C]O2[18O]+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) - CaH[14C][18O]O2+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) - CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) - Ca[14C]O2[18O] 2.263e-21 2.267e-21 -20.645 -20.645 0.001 (0) - H[14C][18O]2O- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) - H[14C][18O]O[18O]- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) - H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) - [14C]O2[18O]-2 1.161e-21 8.134e-22 -20.935 -21.090 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.552 -137.551 0.001 (0) +[14C](4) 4.076e-16 + H[14C]O3- 3.293e-16 3.012e-16 -15.482 -15.521 -0.039 (0) + [14C]O2 6.851e-17 6.863e-17 -16.164 -16.164 0.001 (0) + CaH[14C]O3+ 6.953e-18 6.378e-18 -17.158 -17.195 -0.037 (0) + H[14C][18O]O2- 6.569e-19 6.010e-19 -18.182 -18.221 -0.039 (0) + H[14C]O2[18O]- 6.569e-19 6.010e-19 -18.182 -18.221 -0.039 (0) + H[14C]O[18O]O- 6.569e-19 6.010e-19 -18.182 -18.221 -0.039 (0) + Ca[14C]O3 3.812e-19 3.818e-19 -18.419 -18.418 0.001 (0) + [14C]O[18O] 2.849e-19 2.854e-19 -18.545 -18.545 0.001 (0) + [14C]O3-2 1.955e-19 1.370e-19 -18.709 -18.863 -0.155 (0) + CaH[14C][18O]O2+ 1.387e-20 1.273e-20 -19.858 -19.895 -0.037 (0) + CaH[14C]O[18O]O+ 1.387e-20 1.273e-20 -19.858 -19.895 -0.037 (0) + CaH[14C]O2[18O]+ 1.387e-20 1.273e-20 -19.858 -19.895 -0.037 (0) + Ca[14C]O2[18O] 2.281e-21 2.285e-21 -20.642 -20.641 0.001 (0) + H[14C][18O]O[18O]- 1.311e-21 1.199e-21 -20.882 -20.921 -0.039 (0) + H[14C][18O]2O- 1.311e-21 1.199e-21 -20.882 -20.921 -0.039 (0) + H[14C]O[18O]2- 1.311e-21 1.199e-21 -20.882 -20.921 -0.039 (0) + [14C]O2[18O]-2 1.170e-21 8.199e-22 -20.932 -21.086 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.763e-16 - O[18O] 1.760e-16 1.763e-16 -15.755 -15.754 0.001 (0) - [18O]2 1.756e-19 1.758e-19 -18.756 -18.755 0.001 (0) +[18O](0) 2.566e-16 + O[18O] 2.560e-16 2.565e-16 -15.592 -15.591 0.001 (0) + [18O]2 2.554e-19 2.558e-19 -18.593 -18.592 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.16 -126.02 -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) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -134.37 -137.23 -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) -16.46 -18.75 -2.29 [18O]2 + [14C][18O]2(g) -20.06 -21.56 -1.50 [14C][18O]2 + [14C]H4(g) -134.69 -137.55 -2.86 [14C]H4 + [14C]O2(g) -14.69 -16.16 -1.47 [14C]O2 + [14C]O[18O](g) -17.08 -18.86 -1.79 [14C]O[18O] + [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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.23 -13.07 8.15 Ca[14C][18O]3 + Ca[14C][18O]3(s) -21.22 -13.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.37 -7.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.16 -4.97 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.06 -10.37 7.69 Ca[14C]O[18O]2 @@ -9268,14 +9412,14 @@ O(0) 8.855e-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) -121.20 -124.06 -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) -36.36 -39.51 -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) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] + O2(g) -10.30 -13.19 -2.89 O2 + O[18O](g) -13.00 -15.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9299,6 +9443,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 40. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9336,43 +9486,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 - CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 - Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 - Ca[14C]O3(s) 3.16e-17 3.16e-17 6.31e-14 - Ca[14C]O2[18O](s) 1.94e-19 1.94e-19 3.89e-16 - Ca[14C]O[18O]2(s) 3.99e-22 3.99e-22 7.98e-19 - Ca[14C][18O]3(s) 2.73e-25 2.72e-25 5.46e-22 +Calcite 4.94e-04 + Calcite 4.91e-04 4.91e-04 9.94e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.12e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.26e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.59e-09 + Ca[13C]O3(s) 1.00e-27 0.00e+00 2.02e-24 + Ca[13C]O2[18O](s) 3.67e-08 3.67e-08 7.43e-05 + Ca[13C]O[18O]2(s) 7.53e-11 7.53e-11 1.52e-07 + Ca[13C][18O]3(s) 5.16e-14 5.16e-14 1.04e-10 + Ca[14C]O3(s) 3.18e-17 3.18e-17 6.43e-14 + Ca[14C]O2[18O](s) 1.96e-19 1.96e-19 3.96e-16 + Ca[14C]O[18O]2(s) 4.02e-22 4.02e-22 8.13e-19 + Ca[14C][18O]3(s) 2.75e-25 2.74e-25 5.56e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9915 permil - R(13C) 1.11519e-02 -2.5324 permil - R(14C) 6.37918e-14 5.425 pmc - R(18O) H2O(l) 1.99519e-03 -4.993 permil - R(18O) OH- 1.92122e-03 -41.88 permil - R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.993 permil - R(13C) CO2(aq) 1.10721e-02 -9.6709 permil - R(14C) CO2(aq) 6.28814e-14 5.3476 pmc + R(18O) 1.99519e-03 -4.9918 permil + R(13C) 1.20951e-02 81.836 permil + R(14C) 6.43002e-14 5.4682 pmc + R(18O) H2O(l) 1.99519e-03 -4.9933 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9933 permil + R(13C) CO2(aq) 1.20085e-02 74.084 permil + R(14C) CO2(aq) 6.33813e-14 5.3901 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.993 permil - R(13C) HCO3- 1.11684e-02 -1.0551 permil - R(14C) HCO3- 6.39802e-14 5.441 pmc - R(18O) CO3-2 1.99519e-03 -4.993 permil - R(13C) CO3-2 1.11524e-02 -2.4887 permil - R(14C) CO3-2 6.37967e-14 5.4254 pmc - R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11905e-02 0.92343 permil - R(14C) Calcite 6.42339e-14 5.4626 pmc + R(18O) HCO3- 1.99519e-03 -4.9933 permil + R(13C) HCO3- 1.21129e-02 83.428 permil + R(14C) HCO3- 6.44889e-14 5.4843 pmc + R(18O) CO3-2 1.99519e-03 -4.9933 permil + R(13C) CO3-2 1.20956e-02 81.873 permil + R(14C) CO3-2 6.43039e-14 5.4685 pmc + R(18O) Calcite 2.07744e-03 36.026 permil + R(13C) Calcite 7.44321e-05 -993.34 permil + R(14C) Calcite 6.47446e-14 5.506 pmc --------------------------------Isotope Alphas--------------------------------- @@ -9382,16 +9532,16 @@ 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 -2.2586e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5901e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5365e-09 0 Alpha 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 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 18O Calcite/H2O(l) 1.0412 40.398 28.383 +Alpha 13C Calcite/CO2(aq) 0.0061983 -5083.5 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -9399,157 +9549,160 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 - [13C] 6.513e-05 6.494e-05 - [14C] 3.725e-16 3.714e-16 + Ca 2.457e-03 2.450e-03 + [13C] 7.064e-05 7.043e-05 + [14C] 3.755e-16 3.744e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- - pH = 6.989 Charge balance - pe = 11.118 Adjusted to redox equilibrium + pH = 6.992 Charge balance + pe = 11.225 Adjusted to redox equilibrium Activity of water = 0.998 - Ionic strength (mol/kgw) = 7.138e-03 + Ionic strength (mol/kgw) = 7.154e-03 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 4.902e-03 + Total alkalinity (eq/kg) = 4.914e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 61 + Iterations = 62 (163 overall) Total H = 1.110126e+02 - Total O = 5.540996e+01 + Total O = 5.540998e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 - OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H3O+ 1.103e-07 1.018e-07 -6.958 -6.992 -0.035 0.00 + OH- 1.072e-07 9.789e-08 -6.970 -7.009 -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 -123.456 -123.455 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.341 -124.341 0.001 (0) C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) -Ca 2.451e-03 - Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.685e-40 - H2 4.343e-40 4.350e-40 -39.362 -39.362 0.001 (0) -O(0) 4.399e-14 - O2 2.191e-14 2.194e-14 -13.659 -13.659 0.001 (0) - O[18O] 8.742e-17 8.756e-17 -16.058 -16.058 0.001 (0) + HCO3- 4.710e-03 4.309e-03 -2.327 -2.366 -0.039 (0) + CO2 9.893e-04 9.909e-04 -3.005 -3.004 0.001 (0) + CaHCO3+ 9.965e-05 9.140e-05 -4.002 -4.039 -0.038 (0) + HCO[18O]O- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) + HC[18O]O2- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) + HCO2[18O]- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) + CaCO3 5.521e-06 5.530e-06 -5.258 -5.257 0.001 (0) + CO[18O] 4.114e-06 4.120e-06 -5.386 -5.385 0.001 (0) + CO3-2 2.828e-06 1.980e-06 -5.549 -5.703 -0.155 (0) + CaHCO2[18O]+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + CaHCO[18O]O+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + CaHC[18O]O2+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + CaCO2[18O] 3.305e-08 3.310e-08 -7.481 -7.480 0.001 (0) + HC[18O]2O- 1.875e-08 1.715e-08 -7.727 -7.766 -0.039 (0) + HCO[18O]2- 1.875e-08 1.715e-08 -7.727 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.875e-08 1.715e-08 -7.727 -7.766 -0.039 (0) + CO2[18O]-2 1.693e-08 1.185e-08 -7.771 -7.926 -0.155 (0) +Ca 2.457e-03 + Ca+2 2.350e-03 1.662e-03 -2.629 -2.779 -0.150 (0) + CaHCO3+ 9.965e-05 9.140e-05 -4.002 -4.039 -0.038 (0) + CaCO3 5.521e-06 5.530e-06 -5.258 -5.257 0.001 (0) + CaH[13C]O3+ 1.207e-06 1.107e-06 -5.918 -5.956 -0.038 (0) + CaHCO2[18O]+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + CaHC[18O]O2+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + CaHCO[18O]O+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + Ca[13C]O3 6.678e-08 6.689e-08 -7.175 -7.175 0.001 (0) + CaCO2[18O] 3.305e-08 3.310e-08 -7.481 -7.480 0.001 (0) +H(0) 5.226e-40 + H2 2.613e-40 2.617e-40 -39.583 -39.582 0.001 (0) +O(0) 1.215e-13 + O2 6.051e-14 6.061e-14 -13.218 -13.217 0.001 (0) + O[18O] 2.415e-16 2.419e-16 -15.617 -15.616 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.412 -125.411 0.001 (0) -[13C](4) 6.513e-05 - H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -126.262 -126.261 0.001 (0) +[13C](4) 7.064e-05 + H[13C]O3- 5.705e-05 5.219e-05 -4.244 -4.282 -0.039 (0) + [13C]O2 1.188e-05 1.190e-05 -4.925 -4.924 0.001 (0) + CaH[13C]O3+ 1.207e-06 1.107e-06 -5.918 -5.956 -0.038 (0) + H[13C]O[18O]O- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) + H[13C][18O]O2- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) + H[13C]O2[18O]- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) + Ca[13C]O3 6.678e-08 6.689e-08 -7.175 -7.175 0.001 (0) + [13C]O[18O] 4.940e-08 4.948e-08 -7.306 -7.306 0.001 (0) + [13C]O3-2 3.420e-08 2.395e-08 -7.466 -7.621 -0.155 (0) + CaH[13C]O2[18O]+ 2.408e-09 2.209e-09 -8.618 -8.656 -0.038 (0) + CaH[13C]O[18O]O+ 2.408e-09 2.209e-09 -8.618 -8.656 -0.038 (0) + CaH[13C][18O]O2+ 2.408e-09 2.209e-09 -8.618 -8.656 -0.038 (0) + Ca[13C]O2[18O] 3.997e-10 4.004e-10 -9.398 -9.398 0.001 (0) + H[13C][18O]O[18O]- 2.271e-10 2.078e-10 -9.644 -9.682 -0.039 (0) + H[13C]O[18O]2- 2.271e-10 2.078e-10 -9.644 -9.682 -0.039 (0) + H[13C][18O]2O- 2.271e-10 2.078e-10 -9.644 -9.682 -0.039 (0) + [13C]O2[18O]-2 2.047e-10 1.434e-10 -9.689 -9.844 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.657 -136.657 0.001 (0) -[14C](4) 3.725e-16 - H[14C]O3- 3.009e-16 2.753e-16 -15.522 -15.560 -0.039 (0) - [14C]O2 6.262e-17 6.272e-17 -16.203 -16.203 0.001 (0) - CaH[14C]O3+ 6.355e-18 5.829e-18 -17.197 -17.234 -0.037 (0) - H[14C][18O]O2- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) - H[14C]O[18O]O- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) - H[14C]O2[18O]- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) - Ca[14C]O3 3.484e-19 3.489e-19 -18.458 -18.457 0.001 (0) - [14C]O[18O] 2.604e-19 2.608e-19 -18.584 -18.584 0.001 (0) - [14C]O3-2 1.787e-19 1.252e-19 -18.748 -18.902 -0.155 (0) - CaH[14C]O2[18O]+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) - CaH[14C][18O]O2+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) - CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) - Ca[14C]O2[18O] 2.085e-21 2.089e-21 -20.681 -20.680 0.001 (0) - H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) - H[14C]O[18O]2- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) - H[14C][18O]2O- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) - [14C]O2[18O]-2 1.070e-21 7.493e-22 -20.971 -21.125 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.539 -137.539 0.001 (0) +[14C](4) 3.755e-16 + H[14C]O3- 3.037e-16 2.779e-16 -15.518 -15.556 -0.039 (0) + [14C]O2 6.270e-17 6.280e-17 -16.203 -16.202 0.001 (0) + CaH[14C]O3+ 6.426e-18 5.894e-18 -17.192 -17.230 -0.038 (0) + H[14C][18O]O2- 6.060e-19 5.544e-19 -18.218 -18.256 -0.039 (0) + H[14C]O2[18O]- 6.060e-19 5.544e-19 -18.218 -18.256 -0.039 (0) + H[14C]O[18O]O- 6.060e-19 5.544e-19 -18.218 -18.256 -0.039 (0) + Ca[14C]O3 3.550e-19 3.556e-19 -18.450 -18.449 0.001 (0) + [14C]O[18O] 2.607e-19 2.612e-19 -18.584 -18.583 0.001 (0) + [14C]O3-2 1.818e-19 1.273e-19 -18.740 -18.895 -0.155 (0) + CaH[14C]O[18O]O+ 1.282e-20 1.176e-20 -19.892 -19.930 -0.038 (0) + CaH[14C]O2[18O]+ 1.282e-20 1.176e-20 -19.892 -19.930 -0.038 (0) + CaH[14C][18O]O2+ 1.282e-20 1.176e-20 -19.892 -19.930 -0.038 (0) + Ca[14C]O2[18O] 2.125e-21 2.129e-21 -20.673 -20.672 0.001 (0) + H[14C][18O]2O- 1.209e-21 1.106e-21 -20.918 -20.956 -0.039 (0) + H[14C]O[18O]2- 1.209e-21 1.106e-21 -20.918 -20.956 -0.039 (0) + H[14C][18O]O[18O]- 1.209e-21 1.106e-21 -20.918 -20.956 -0.039 (0) + [14C]O2[18O]-2 1.088e-21 7.622e-22 -20.963 -21.118 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 8.760e-17 - O[18O] 8.742e-17 8.756e-17 -16.058 -16.058 0.001 (0) - [18O]2 8.721e-20 8.735e-20 -19.059 -19.059 0.001 (0) + HCO[18O]O- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) + HCO2[18O]- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) + HC[18O]O2- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) + CO[18O] 4.114e-06 4.120e-06 -5.386 -5.385 0.001 (0) + CaHCO2[18O]+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + CaHCO[18O]O+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + CaHC[18O]O2+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) + H[13C][18O]O2- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) + H[13C]O[18O]O- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) + H[13C]O2[18O]- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) +[18O](0) 2.419e-16 + O[18O] 2.415e-16 2.419e-16 -15.617 -15.616 0.001 (0) + [18O]2 2.409e-19 2.413e-19 -18.618 -18.617 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.82 -10.32 -1.50 [13C][18O]2 + [13C]H4(g) -123.40 -126.26 -2.86 [13C]H4 + [13C]O2(g) -3.46 -4.92 -1.47 [13C]O2 + [13C]O[18O](g) -5.84 -7.62 -1.79 [13C]O[18O] [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 + [14C]H4(g) -134.68 -137.54 -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) -16.77 -19.06 -2.29 [18O]2 + [14C]O[18O](g) -17.11 -18.90 -1.79 [14C]O[18O] + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.26 -13.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.41 -7.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.20 -5.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.10 -10.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.60 -123.46 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.21 -39.36 -3.15 H2 + Ca[13C][18O]3(s) -9.98 -1.82 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.13 3.58 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.92 6.28 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.82 0.88 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.25 -13.10 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.40 -7.70 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.19 -5.00 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.09 -10.40 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.10 8.16 CaC[18O]3 + CaCO2[18O](s) -2.21 5.50 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -121.48 -124.34 -2.86 CH4 + CO2(g) -1.54 -3.00 -1.47 CO2 + CO[18O](g) -3.92 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.77 -13.66 -2.89 O2 - O[18O](g) -13.47 -16.36 -2.89 O[18O] + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9610,43 +9763,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 - CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 - Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 - Ca[14C]O3(s) 2.91e-17 2.91e-17 5.82e-14 - Ca[14C]O2[18O](s) 1.79e-19 1.79e-19 3.58e-16 - Ca[14C]O[18O]2(s) 3.68e-22 3.68e-22 7.35e-19 - Ca[14C][18O]3(s) 2.51e-25 2.50e-25 5.03e-22 +Calcite 5.06e-04 + Calcite 4.97e-04 4.97e-04 9.82e-01 + CaCO2[18O](s) 3.06e-06 3.06e-06 6.05e-03 + CaCO[18O]2(s) 6.28e-09 6.28e-09 1.24e-05 + CaC[18O]3(s) 4.30e-12 4.30e-12 8.49e-09 + Ca[13C]O3(s) 5.99e-06 5.99e-06 1.18e-02 + Ca[13C]O2[18O](s) 3.69e-08 3.69e-08 7.30e-05 + Ca[13C]O[18O]2(s) 7.57e-11 7.57e-11 1.50e-07 + Ca[13C][18O]3(s) 5.18e-14 5.18e-14 1.02e-10 + Ca[14C]O3(s) 2.96e-17 2.96e-17 5.86e-14 + Ca[14C]O2[18O](s) 1.82e-19 1.82e-19 3.61e-16 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.00e-24 + Ca[14C][18O]3(s) 2.56e-25 2.55e-25 5.07e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - 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(18O) H2O(l) 1.99519e-03 -4.9929 permil + R(18O) 1.99519e-03 -4.9917 permil + R(13C) 1.20221e-02 75.299 permil + R(14C) 5.92351e-14 5.0375 pmc + R(18O) H2O(l) 1.99519e-03 -4.9932 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9929 permil - R(13C) CO2(aq) 1.10731e-02 -9.5817 permil - R(14C) CO2(aq) 5.79281e-14 4.9263 pmc + R(18O) O2(aq) 1.99519e-03 -4.9932 permil + R(13C) CO2(aq) 1.19360e-02 67.603 permil + R(14C) CO2(aq) 5.83897e-14 4.9656 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9929 permil - R(13C) HCO3- 1.11694e-02 -0.96514 permil - R(14C) HCO3- 5.89404e-14 5.0124 pmc - R(18O) CO3-2 1.99519e-03 -4.9929 permil - R(13C) CO3-2 1.11534e-02 -2.3988 permil - R(14C) CO3-2 5.87714e-14 4.998 pmc + R(18O) HCO3- 1.99519e-03 -4.9932 permil + R(13C) HCO3- 1.20399e-02 76.891 permil + R(14C) HCO3- 5.94101e-14 5.0524 pmc + R(18O) CO3-2 1.99519e-03 -4.9932 permil + R(13C) CO3-2 1.20226e-02 75.346 permil + R(14C) CO3-2 5.92397e-14 5.0379 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11915e-02 1.0136 permil - R(14C) Calcite 5.91741e-14 5.0323 pmc + R(13C) Calcite 1.20637e-02 79.024 permil + R(14C) Calcite 5.96449e-14 5.0723 pmc --------------------------------Isotope Alphas--------------------------------- @@ -9656,41 +9809,41 @@ 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 -2.2443e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2419e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-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 -1.6913e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7542e-09 0 Alpha 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 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.835e-03 5.818e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.513e-05 6.494e-05 - [14C] 3.432e-16 3.422e-16 + [13C] 7.015e-05 6.994e-05 + [14C] 3.456e-16 3.446e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.892 Adjusted to redox equilibrium + pe = 11.236 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.835e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 46 + Iterations = 56 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9703,127 +9856,130 @@ 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 -121.649 -121.649 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + CH4 0.000e+00 0.000e+00 -124.401 -124.400 0.001 (0) +C(4) 5.835e-03 + HCO3- 4.699e-03 4.299e-03 -2.328 -2.367 -0.039 (0) + CO2 9.949e-04 9.966e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.924e-05 9.103e-05 -4.003 -4.041 -0.037 (0) + HC[18O]O2- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) + HCO2[18O]- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) + HCO[18O]O- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) + CaCO3 5.456e-06 5.465e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.137e-06 4.144e-06 -5.383 -5.383 0.001 (0) + CO3-2 2.799e-06 1.961e-06 -5.553 -5.708 -0.155 (0) + CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.871e-08 1.711e-08 -7.728 -7.767 -0.039 (0) + HCO[18O]2- 1.871e-08 1.711e-08 -7.728 -7.767 -0.039 (0) + HC[18O]O[18O]- 1.871e-08 1.711e-08 -7.728 -7.767 -0.039 (0) + CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.457e-39 - H2 1.229e-39 1.231e-39 -38.911 -38.910 0.001 (0) -O(0) 5.496e-15 - O2 2.737e-15 2.742e-15 -14.563 -14.562 0.001 (0) - O[18O] 1.092e-17 1.094e-17 -16.962 -16.961 0.001 (0) + CaHCO3+ 9.924e-05 9.103e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.456e-06 5.465e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.195e-06 1.096e-06 -5.923 -5.960 -0.037 (0) + CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.559e-08 6.570e-08 -7.183 -7.182 0.001 (0) + CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) +H(0) 5.043e-40 + H2 2.522e-40 2.526e-40 -39.598 -39.598 0.001 (0) +O(0) 1.305e-13 + O2 6.497e-14 6.508e-14 -13.187 -13.187 0.001 (0) + O[18O] 2.592e-16 2.597e-16 -15.586 -15.586 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.605 -123.604 0.001 (0) -[13C](4) 6.513e-05 - H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -126.324 -126.323 0.001 (0) +[13C](4) 7.015e-05 + H[13C]O3- 5.658e-05 5.176e-05 -4.247 -4.286 -0.039 (0) + [13C]O2 1.188e-05 1.190e-05 -4.925 -4.925 0.001 (0) + CaH[13C]O3+ 1.195e-06 1.096e-06 -5.923 -5.960 -0.037 (0) + H[13C][18O]O2- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) + H[13C]O2[18O]- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) + H[13C]O[18O]O- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) + Ca[13C]O3 6.559e-08 6.570e-08 -7.183 -7.182 0.001 (0) + [13C]O[18O] 4.938e-08 4.946e-08 -7.306 -7.306 0.001 (0) + [13C]O3-2 3.365e-08 2.357e-08 -7.473 -7.628 -0.155 (0) + CaH[13C]O[18O]O+ 2.384e-09 2.187e-09 -8.623 -8.660 -0.037 (0) + CaH[13C][18O]O2+ 2.384e-09 2.187e-09 -8.623 -8.660 -0.037 (0) + CaH[13C]O2[18O]+ 2.384e-09 2.187e-09 -8.623 -8.660 -0.037 (0) + Ca[13C]O2[18O] 3.926e-10 3.933e-10 -9.406 -9.405 0.001 (0) + H[13C][18O]O[18O]- 2.252e-10 2.061e-10 -9.647 -9.686 -0.039 (0) + H[13C]O[18O]2- 2.252e-10 2.061e-10 -9.647 -9.686 -0.039 (0) + H[13C][18O]2O- 2.252e-10 2.061e-10 -9.647 -9.686 -0.039 (0) + [13C]O2[18O]-2 2.014e-10 1.411e-10 -9.696 -9.850 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.886 -134.886 0.001 (0) -[14C](4) 3.432e-16 - H[14C]O3- 2.772e-16 2.536e-16 -15.557 -15.596 -0.039 (0) - [14C]O2 5.768e-17 5.778e-17 -16.239 -16.238 0.001 (0) - CaH[14C]O3+ 5.854e-18 5.370e-18 -17.233 -17.270 -0.037 (0) - H[14C][18O]O2- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) - H[14C]O[18O]O- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) - H[14C]O2[18O]- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) - Ca[14C]O3 3.209e-19 3.215e-19 -18.494 -18.493 0.001 (0) - [14C]O[18O] 2.399e-19 2.403e-19 -18.620 -18.619 0.001 (0) - [14C]O3-2 1.646e-19 1.153e-19 -18.783 -18.938 -0.155 (0) - CaH[14C]O2[18O]+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) - CaH[14C][18O]O2+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) - CaH[14C]O[18O]O+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) - Ca[14C]O2[18O] 1.921e-21 1.924e-21 -20.716 -20.716 0.001 (0) - H[14C]O[18O]2- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) - H[14C][18O]2O- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) - H[14C][18O]O[18O]- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) - [14C]O2[18O]-2 9.854e-22 6.903e-22 -21.006 -21.161 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.634 -137.633 0.001 (0) +[14C](4) 3.456e-16 + H[14C]O3- 2.792e-16 2.554e-16 -15.554 -15.593 -0.039 (0) + [14C]O2 5.809e-17 5.819e-17 -16.236 -16.235 0.001 (0) + CaH[14C]O3+ 5.896e-18 5.408e-18 -17.229 -17.267 -0.037 (0) + H[14C][18O]O2- 5.570e-19 5.096e-19 -18.254 -18.293 -0.039 (0) + H[14C]O2[18O]- 5.570e-19 5.096e-19 -18.254 -18.293 -0.039 (0) + H[14C]O[18O]O- 5.570e-19 5.096e-19 -18.254 -18.293 -0.039 (0) + Ca[14C]O3 3.232e-19 3.237e-19 -18.491 -18.490 0.001 (0) + [14C]O[18O] 2.416e-19 2.420e-19 -18.617 -18.616 0.001 (0) + [14C]O3-2 1.658e-19 1.161e-19 -18.780 -18.935 -0.155 (0) + CaH[14C]O[18O]O+ 1.176e-20 1.079e-20 -19.929 -19.967 -0.037 (0) + CaH[14C]O2[18O]+ 1.176e-20 1.079e-20 -19.929 -19.967 -0.037 (0) + CaH[14C][18O]O2+ 1.176e-20 1.079e-20 -19.929 -19.967 -0.037 (0) + Ca[14C]O2[18O] 1.935e-21 1.938e-21 -20.713 -20.713 0.001 (0) + H[14C]O[18O]2- 1.111e-21 1.017e-21 -20.954 -20.993 -0.039 (0) + H[14C][18O]O[18O]- 1.111e-21 1.017e-21 -20.954 -20.993 -0.039 (0) + H[14C][18O]2O- 1.111e-21 1.017e-21 -20.954 -20.993 -0.039 (0) + [14C]O2[18O]-2 9.924e-22 6.952e-22 -21.003 -21.158 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.094e-17 - O[18O] 1.092e-17 1.094e-17 -16.962 -16.961 0.001 (0) - [18O]2 1.090e-20 1.091e-20 -19.963 -19.962 0.001 (0) + HCO[18O]O- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) + HCO2[18O]- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) + HC[18O]O2- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) + CO[18O] 4.137e-06 4.144e-06 -5.383 -5.383 0.001 (0) + CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + H[13C][18O]O2- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) + H[13C]O[18O]O- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) + H[13C]O2[18O]- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) +[18O](0) 2.598e-16 + O[18O] 2.592e-16 2.597e-16 -15.586 -15.586 0.001 (0) + [18O]2 2.586e-19 2.591e-19 -18.587 -18.587 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.74 -123.60 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.82 -10.32 -1.50 [13C][18O]2 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]O2(g) -3.46 -4.92 -1.47 [13C]O2 + [13C]O[18O](g) -5.84 -7.62 -1.79 [13C]O[18O] [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -132.03 -134.89 -2.86 [14C]H4 + [14C]H4(g) -134.77 -137.63 -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) -17.67 -19.96 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C][18O]3(s) -9.99 -1.83 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.14 3.57 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.93 6.27 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.82 0.87 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.30 -13.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.45 -7.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.24 -5.04 8.19 Ca[14C]O3 + Ca[14C]O2[18O](s) -15.44 -7.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.23 -5.04 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.13 -10.44 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.79 -121.65 -2.86 CH4 + CH4(g) -121.54 -124.40 -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) -35.76 -38.91 -3.15 H2 + CO[18O](g) -3.92 -5.70 -1.79 CO[18O] + 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) -11.67 -14.56 -2.89 O2 - O[18O](g) -14.37 -17.26 -2.89 O[18O] + O2(g) -10.29 -13.19 -2.89 O2 + O[18O](g) -12.99 -15.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9847,6 +10003,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 42. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9885,43 +10047,42 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 - Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 - Ca[14C]O3(s) 2.68e-17 2.68e-17 5.36e-14 - Ca[14C]O2[18O](s) 1.65e-19 1.65e-19 3.30e-16 - Ca[14C]O[18O]2(s) 3.39e-22 3.39e-22 6.77e-19 - Ca[14C][18O]3(s) 2.32e-25 2.31e-25 4.63e-22 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.49e-09 + Ca[13C]O3(s) 5.89e-06 5.89e-06 1.18e-02 + Ca[13C]O2[18O](s) 3.63e-08 3.63e-08 7.25e-05 + Ca[13C]O[18O]2(s) 7.45e-11 7.45e-11 1.49e-07 + Ca[13C][18O]3(s) 5.09e-14 5.09e-14 1.02e-10 + Ca[14C]O3(s) 2.70e-17 2.70e-17 5.40e-14 + Ca[14C]O2[18O](s) 1.66e-19 1.66e-19 3.32e-16 + Ca[14C]O[18O]2(s) 3.41e-22 3.41e-22 6.82e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9912 permil - R(13C) 1.11538e-02 -2.3598 permil - R(14C) 5.41377e-14 4.604 pmc - R(18O) H2O(l) 1.99519e-03 -4.9927 permil + R(18O) 1.99519e-03 -4.9916 permil + R(13C) 1.19547e-02 69.273 permil + R(14C) 5.45654e-14 4.6404 pmc + R(18O) H2O(l) 1.99519e-03 -4.9931 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(13C) CO2(aq) 1.10740e-02 -9.4994 permil - R(14C) CO2(aq) 5.33650e-14 4.5383 pmc + R(18O) O2(aq) 1.99519e-03 -4.9931 permil + R(13C) CO2(aq) 1.18691e-02 61.62 permil + R(14C) CO2(aq) 5.37867e-14 4.5741 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9927 permil - R(13C) HCO3- 1.11703e-02 -0.88221 permil - R(14C) HCO3- 5.42976e-14 4.6176 pmc - R(18O) CO3-2 1.99519e-03 -4.9927 permil - R(13C) CO3-2 1.11543e-02 -2.316 permil - R(14C) CO3-2 5.41419e-14 4.6043 pmc - R(13C) CH4(aq) 1.10740e-02 -9.4994 permil - R(14C) CH4(aq) 5.33650e-14 4.5383 pmc - R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.11925e-02 1.0967 permil - R(14C) Calcite 5.45129e-14 4.6359 pmc + R(18O) HCO3- 1.99519e-03 -4.9931 permil + R(13C) HCO3- 1.19724e-02 70.856 permil + R(14C) HCO3- 5.47266e-14 4.6541 pmc + R(18O) CO3-2 1.99519e-03 -4.9931 permil + R(13C) CO3-2 1.19552e-02 69.319 permil + R(14C) CO3-2 5.45696e-14 4.6407 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.19961e-02 72.977 permil + R(14C) Calcite 5.49436e-14 4.6725 pmc --------------------------------Isotope Alphas--------------------------------- @@ -9931,15 +10092,14 @@ 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 -2.2621e-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 -3.8858e-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 -1.6557e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5894e-09 0 Alpha 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 2.4425e-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 @@ -9948,25 +10108,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.835e-03 5.818e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.514e-05 6.495e-05 - [14C] 3.162e-16 3.152e-16 + [13C] 6.976e-05 6.955e-05 + [14C] 3.184e-16 3.175e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.091 Adjusted to redox equilibrium + pe = 11.188 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.835e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Iterations = 52 (153 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9978,112 +10138,115 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.644e-26 - CH4 1.644e-26 1.646e-26 -25.784 -25.783 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.017 -124.016 0.001 (0) +C(4) 5.835e-03 + HCO3- 4.700e-03 4.300e-03 -2.328 -2.367 -0.039 (0) + CO2 9.950e-04 9.966e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.924e-05 9.104e-05 -4.003 -4.041 -0.037 (0) + HCO2[18O]- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + HCO[18O]O- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + HC[18O]O2- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + CaCO3 5.456e-06 5.465e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.138e-06 4.144e-06 -5.383 -5.383 0.001 (0) + CO3-2 2.799e-06 1.961e-06 -5.553 -5.708 -0.155 (0) + CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.274e-15 - H2 1.137e-15 1.139e-15 -14.944 -14.944 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.495 -62.495 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -64.894 -64.894 0.001 (0) -[13C](-4) 1.820e-28 - [13C]H4 1.820e-28 1.823e-28 -27.740 -27.739 0.001 (0) -[13C](4) 6.514e-05 - H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.772e-40 - [14C]H4 8.772e-40 8.786e-40 -39.057 -39.056 0.001 (0) -[14C](4) 3.162e-16 - H[14C]O3- 2.554e-16 2.336e-16 -15.593 -15.631 -0.039 (0) - [14C]O2 5.314e-17 5.323e-17 -16.275 -16.274 0.001 (0) - CaH[14C]O3+ 5.393e-18 4.947e-18 -17.268 -17.306 -0.037 (0) - H[14C][18O]O2- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) - H[14C]O[18O]O- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) - H[14C]O2[18O]- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) - Ca[14C]O3 2.956e-19 2.961e-19 -18.529 -18.529 0.001 (0) - [14C]O[18O] 2.210e-19 2.213e-19 -18.656 -18.655 0.001 (0) - [14C]O3-2 1.517e-19 1.062e-19 -18.819 -18.974 -0.155 (0) - CaH[14C]O2[18O]+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) - CaH[14C][18O]O2+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) - CaH[14C]O[18O]O+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) - Ca[14C]O2[18O] 1.770e-21 1.773e-21 -20.752 -20.751 0.001 (0) - H[14C][18O]2O- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) - H[14C][18O]O[18O]- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) - H[14C]O[18O]2- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) - [14C]O2[18O]-2 9.078e-22 6.359e-22 -21.042 -21.197 -0.155 (0) + CaHCO3+ 9.924e-05 9.104e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.456e-06 5.465e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.188e-06 1.090e-06 -5.925 -5.963 -0.037 (0) + CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.523e-08 6.534e-08 -7.186 -7.185 0.001 (0) + CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) +H(0) 6.291e-40 + H2 3.145e-40 3.151e-40 -39.502 -39.502 0.001 (0) +O(0) 8.385e-14 + O2 4.176e-14 4.183e-14 -13.379 -13.379 0.001 (0) + O[18O] 1.666e-16 1.669e-16 -15.778 -15.778 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.942 -125.941 0.001 (0) +[13C](4) 6.976e-05 + H[13C]O3- 5.627e-05 5.148e-05 -4.250 -4.288 -0.039 (0) + [13C]O2 1.181e-05 1.183e-05 -4.928 -4.927 0.001 (0) + CaH[13C]O3+ 1.188e-06 1.090e-06 -5.925 -5.963 -0.037 (0) + H[13C]O2[18O]- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) + H[13C]O[18O]O- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) + H[13C][18O]O2- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) + Ca[13C]O3 6.523e-08 6.534e-08 -7.186 -7.185 0.001 (0) + [13C]O[18O] 4.911e-08 4.919e-08 -7.309 -7.308 0.001 (0) + [13C]O3-2 3.346e-08 2.344e-08 -7.475 -7.630 -0.155 (0) + CaH[13C][18O]O2+ 2.371e-09 2.175e-09 -8.625 -8.663 -0.037 (0) + CaH[13C]O2[18O]+ 2.371e-09 2.175e-09 -8.625 -8.663 -0.037 (0) + CaH[13C]O[18O]O+ 2.371e-09 2.175e-09 -8.625 -8.663 -0.037 (0) + Ca[13C]O2[18O] 3.904e-10 3.911e-10 -9.408 -9.408 0.001 (0) + H[13C][18O]O[18O]- 2.240e-10 2.049e-10 -9.650 -9.688 -0.039 (0) + H[13C]O[18O]2- 2.240e-10 2.049e-10 -9.650 -9.688 -0.039 (0) + H[13C][18O]2O- 2.240e-10 2.049e-10 -9.650 -9.688 -0.039 (0) + [13C]O2[18O]-2 2.003e-10 1.403e-10 -9.698 -9.853 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.286 -137.285 0.001 (0) +[14C](4) 3.184e-16 + H[14C]O3- 2.572e-16 2.353e-16 -15.590 -15.628 -0.039 (0) + [14C]O2 5.352e-17 5.361e-17 -16.271 -16.271 0.001 (0) + CaH[14C]O3+ 5.431e-18 4.982e-18 -17.265 -17.303 -0.037 (0) + H[14C][18O]O2- 5.132e-19 4.695e-19 -18.290 -18.328 -0.039 (0) + H[14C]O2[18O]- 5.132e-19 4.695e-19 -18.290 -18.328 -0.039 (0) + H[14C]O[18O]O- 5.132e-19 4.695e-19 -18.290 -18.328 -0.039 (0) + Ca[14C]O3 2.977e-19 2.982e-19 -18.526 -18.525 0.001 (0) + [14C]O[18O] 2.225e-19 2.229e-19 -18.653 -18.652 0.001 (0) + [14C]O3-2 1.527e-19 1.070e-19 -18.816 -18.971 -0.155 (0) + CaH[14C]O[18O]O+ 1.084e-20 9.941e-21 -19.965 -20.003 -0.037 (0) + CaH[14C]O2[18O]+ 1.084e-20 9.941e-21 -19.965 -20.003 -0.037 (0) + CaH[14C][18O]O2+ 1.084e-20 9.941e-21 -19.965 -20.003 -0.037 (0) + Ca[14C]O2[18O] 1.782e-21 1.785e-21 -20.749 -20.748 0.001 (0) + H[14C][18O]O[18O]- 1.024e-21 9.367e-22 -20.990 -21.028 -0.039 (0) + H[14C][18O]2O- 1.024e-21 9.367e-22 -20.990 -21.028 -0.039 (0) + H[14C]O[18O]2- 1.024e-21 9.367e-22 -20.990 -21.028 -0.039 (0) + [14C]O2[18O]-2 9.142e-22 6.405e-22 -21.039 -21.194 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -64.894 -64.894 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -67.895 -67.895 0.001 (0) + HCO[18O]O- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + HCO2[18O]- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + HC[18O]O2- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + CO[18O] 4.138e-06 4.144e-06 -5.383 -5.383 0.001 (0) + CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) + H[13C][18O]O2- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) + H[13C]O[18O]O- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) + H[13C]O2[18O]- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) +[18O](0) 1.670e-16 + O[18O] 1.666e-16 1.669e-16 -15.778 -15.778 0.001 (0) + [18O]2 1.662e-19 1.665e-19 -18.779 -18.779 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -24.88 -27.74 -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] + [13C][18O]2(g) -8.82 -10.33 -1.50 [13C][18O]2 + [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 + [13C]O2(g) -3.46 -4.93 -1.47 [13C]O2 + [13C]O[18O](g) -5.84 -7.63 -1.79 [13C]O[18O] [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -36.20 -39.06 -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) -65.60 -67.89 -2.29 [18O]2 + [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 + [14C]O2(g) -14.80 -16.27 -1.47 [14C]O2 + [14C]O[18O](g) -17.18 -18.97 -1.79 [14C]O[18O] + [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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C][18O]3(s) -9.99 -1.83 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.14 3.57 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.93 6.27 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.83 0.87 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.33 -13.18 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.48 -7.78 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.27 -5.08 8.19 Ca[14C]O3 @@ -10092,14 +10255,14 @@ 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) -22.92 -25.78 -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) -11.79 -14.94 -3.15 H2 + CO[18O](g) -3.92 -5.70 -1.79 CO[18O] + 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) -59.60 -62.49 -2.89 O2 - O[18O](g) -62.30 -65.19 -2.89 O[18O] + O2(g) -10.49 -13.38 -2.89 O2 + O[18O](g) -13.19 -16.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10123,6 +10286,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 43. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10161,42 +10330,42 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 - Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 - Ca[14C]O3(s) 2.47e-17 2.47e-17 4.94e-14 - Ca[14C]O2[18O](s) 1.52e-19 1.52e-19 3.04e-16 - Ca[14C]O[18O]2(s) 3.12e-22 3.12e-22 6.24e-19 - Ca[14C][18O]3(s) 2.13e-25 2.12e-25 4.27e-22 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.49e-09 + Ca[13C]O3(s) 5.86e-06 5.86e-06 1.17e-02 + Ca[13C]O2[18O](s) 3.61e-08 3.61e-08 7.22e-05 + Ca[13C]O[18O]2(s) 7.41e-11 7.41e-11 1.48e-07 + Ca[13C][18O]3(s) 5.07e-14 5.07e-14 1.01e-10 + Ca[14C]O3(s) 2.49e-17 2.49e-17 4.97e-14 + Ca[14C]O2[18O](s) 1.53e-19 1.53e-19 3.06e-16 + Ca[14C]O[18O]2(s) 3.14e-22 3.14e-22 6.28e-19 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9911 permil - R(13C) 1.11547e-02 -2.2834 permil - R(14C) 4.98732e-14 4.2413 pmc - R(18O) H2O(l) 1.99519e-03 -4.9926 permil + R(18O) 1.99519e-03 -4.9914 permil + R(13C) 1.18926e-02 63.72 permil + R(14C) 5.02641e-14 4.2746 pmc + R(18O) H2O(l) 1.99519e-03 -4.9929 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9926 permil - R(13C) CO2(aq) 1.10748e-02 -9.4237 permil - R(14C) CO2(aq) 4.91614e-14 4.1808 pmc + R(18O) O2(aq) 1.99519e-03 -4.9929 permil + R(13C) CO2(aq) 1.18075e-02 56.108 permil + R(14C) CO2(aq) 4.95467e-14 4.2136 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9926 permil - R(13C) HCO3- 1.11712e-02 -0.80578 permil - R(14C) HCO3- 5.00205e-14 4.2539 pmc - R(18O) CO3-2 1.99519e-03 -4.9926 permil - R(13C) CO3-2 1.11552e-02 -2.2397 permil - R(14C) CO3-2 4.98770e-14 4.2416 pmc - R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.11933e-02 1.1733 permil - R(14C) Calcite 5.02188e-14 4.2707 pmc + R(18O) HCO3- 1.99519e-03 -4.9929 permil + R(13C) HCO3- 1.19102e-02 65.296 permil + R(14C) HCO3- 5.04126e-14 4.2872 pmc + R(18O) CO3-2 1.99519e-03 -4.9929 permil + R(13C) CO3-2 1.18931e-02 63.767 permil + R(14C) CO3-2 5.02680e-14 4.2749 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.19338e-02 67.406 permil + R(14C) Calcite 5.06125e-14 4.3042 pmc --------------------------------Isotope Alphas--------------------------------- @@ -10206,12 +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 -2.2305e-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 -4.774e-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 -1.8278e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -10222,25 +10391,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.836e-03 5.819e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.514e-05 6.495e-05 - [14C] 2.913e-16 2.904e-16 + [13C] 6.940e-05 6.920e-05 + [14C] 2.933e-16 2.925e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.882 Adjusted to redox equilibrium + pe = 11.166 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.836e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 + Iterations = 74 (175 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10253,127 +10422,130 @@ 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 -121.564 -121.564 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + CH4 0.000e+00 0.000e+00 -123.838 -123.837 0.001 (0) +C(4) 5.836e-03 + HCO3- 4.700e-03 4.300e-03 -2.328 -2.367 -0.039 (0) + CO2 9.951e-04 9.967e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.925e-05 9.104e-05 -4.003 -4.041 -0.037 (0) + HCO[18O]O- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + HC[18O]O2- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + HCO2[18O]- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + CaCO3 5.457e-06 5.465e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.138e-06 4.145e-06 -5.383 -5.383 0.001 (0) + CO3-2 2.799e-06 1.961e-06 -5.553 -5.708 -0.155 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.580e-39 - H2 1.290e-39 1.292e-39 -38.889 -38.889 0.001 (0) -O(0) 4.984e-15 - O2 2.482e-15 2.486e-15 -14.605 -14.604 0.001 (0) - O[18O] 9.904e-18 9.920e-18 -17.004 -17.003 0.001 (0) + CaHCO3+ 9.925e-05 9.104e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.457e-06 5.465e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.182e-06 1.084e-06 -5.927 -5.965 -0.037 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.490e-08 6.500e-08 -7.188 -7.187 0.001 (0) + CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) +H(0) 6.973e-40 + H2 3.487e-40 3.492e-40 -39.458 -39.457 0.001 (0) +O(0) 6.824e-14 + O2 3.399e-14 3.404e-14 -13.469 -13.468 0.001 (0) + O[18O] 1.356e-16 1.358e-16 -15.868 -15.867 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.520 -123.519 0.001 (0) -[13C](4) 6.514e-05 - H[13C]O3- 5.254e-05 4.807e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -125.765 -125.765 0.001 (0) +[13C](4) 6.940e-05 + H[13C]O3- 5.598e-05 5.121e-05 -4.252 -4.291 -0.039 (0) + [13C]O2 1.175e-05 1.177e-05 -4.930 -4.929 0.001 (0) + CaH[13C]O3+ 1.182e-06 1.084e-06 -5.927 -5.965 -0.037 (0) + H[13C]O[18O]O- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) + H[13C][18O]O2- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) + H[13C]O2[18O]- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) + Ca[13C]O3 6.490e-08 6.500e-08 -7.188 -7.187 0.001 (0) + [13C]O[18O] 4.886e-08 4.894e-08 -7.311 -7.310 0.001 (0) + [13C]O3-2 3.329e-08 2.332e-08 -7.478 -7.632 -0.155 (0) + CaH[13C]O2[18O]+ 2.358e-09 2.164e-09 -8.627 -8.665 -0.037 (0) + CaH[13C]O[18O]O+ 2.358e-09 2.164e-09 -8.627 -8.665 -0.037 (0) + CaH[13C][18O]O2+ 2.358e-09 2.164e-09 -8.627 -8.665 -0.037 (0) + Ca[13C]O2[18O] 3.884e-10 3.891e-10 -9.411 -9.410 0.001 (0) + H[13C][18O]O[18O]- 2.228e-10 2.039e-10 -9.652 -9.691 -0.039 (0) + H[13C]O[18O]2- 2.228e-10 2.039e-10 -9.652 -9.691 -0.039 (0) + H[13C][18O]2O- 2.228e-10 2.039e-10 -9.652 -9.691 -0.039 (0) + [13C]O2[18O]-2 1.993e-10 1.396e-10 -9.701 -9.855 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.873 -134.872 0.001 (0) -[14C](4) 2.913e-16 - H[14C]O3- 2.353e-16 2.152e-16 -15.628 -15.667 -0.039 (0) - [14C]O2 4.895e-17 4.904e-17 -16.310 -16.309 0.001 (0) - CaH[14C]O3+ 4.968e-18 4.557e-18 -17.304 -17.341 -0.037 (0) - H[14C][18O]O2- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) - H[14C]O[18O]O- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) - H[14C]O2[18O]- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) - Ca[14C]O3 2.724e-19 2.728e-19 -18.565 -18.564 0.001 (0) - [14C]O[18O] 2.036e-19 2.039e-19 -18.691 -18.691 0.001 (0) - [14C]O3-2 1.397e-19 9.788e-20 -18.855 -19.009 -0.155 (0) - CaH[14C]O2[18O]+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) - CaH[14C][18O]O2+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) - CaH[14C]O[18O]O+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) - Ca[14C]O2[18O] 1.630e-21 1.633e-21 -20.788 -20.787 0.001 (0) - H[14C][18O]O[18O]- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) - H[14C]O[18O]2- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) - H[14C][18O]2O- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) - [14C]O2[18O]-2 8.363e-22 5.858e-22 -21.078 -21.232 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.143 -137.142 0.001 (0) +[14C](4) 2.933e-16 + H[14C]O3- 2.369e-16 2.168e-16 -15.625 -15.664 -0.039 (0) + [14C]O2 4.930e-17 4.938e-17 -16.307 -16.306 0.001 (0) + CaH[14C]O3+ 5.003e-18 4.590e-18 -17.301 -17.338 -0.037 (0) + H[14C][18O]O2- 4.727e-19 4.325e-19 -18.325 -18.364 -0.039 (0) + H[14C]O2[18O]- 4.727e-19 4.325e-19 -18.325 -18.364 -0.039 (0) + H[14C]O[18O]O- 4.727e-19 4.325e-19 -18.325 -18.364 -0.039 (0) + Ca[14C]O3 2.743e-19 2.747e-19 -18.562 -18.561 0.001 (0) + [14C]O[18O] 2.050e-19 2.054e-19 -18.688 -18.688 0.001 (0) + [14C]O3-2 1.407e-19 9.857e-20 -18.852 -19.006 -0.155 (0) + CaH[14C]O[18O]O+ 9.983e-21 9.158e-21 -20.001 -20.038 -0.037 (0) + CaH[14C]O2[18O]+ 9.983e-21 9.158e-21 -20.001 -20.038 -0.037 (0) + CaH[14C][18O]O2+ 9.983e-21 9.158e-21 -20.001 -20.038 -0.037 (0) + Ca[14C]O2[18O] 1.642e-21 1.644e-21 -20.785 -20.784 0.001 (0) + H[14C][18O]2O- 9.432e-22 8.629e-22 -21.025 -21.064 -0.039 (0) + H[14C]O[18O]2- 9.432e-22 8.629e-22 -21.025 -21.064 -0.039 (0) + H[14C][18O]O[18O]- 9.432e-22 8.629e-22 -21.025 -21.064 -0.039 (0) + [14C]O2[18O]-2 8.422e-22 5.900e-22 -21.075 -21.229 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.924e-18 - O[18O] 9.904e-18 9.920e-18 -17.004 -17.003 0.001 (0) - [18O]2 9.880e-21 9.896e-21 -20.005 -20.005 0.001 (0) + HCO[18O]O- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + HCO2[18O]- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + HC[18O]O2- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) + CO[18O] 4.138e-06 4.145e-06 -5.383 -5.383 0.001 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + H[13C][18O]O2- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) + H[13C]O[18O]O- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) + H[13C]O2[18O]- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) +[18O](0) 1.359e-16 + O[18O] 1.356e-16 1.358e-16 -15.868 -15.867 0.001 (0) + [18O]2 1.353e-19 1.355e-19 -18.869 -18.868 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.66 -123.52 -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) -20.21 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -132.01 -134.87 -2.86 [14C]H4 + [13C][18O]2(g) -8.83 -10.33 -1.50 [13C][18O]2 + [13C]H4(g) -122.90 -125.76 -2.86 [13C]H4 + [13C]O2(g) -3.46 -4.93 -1.47 [13C]O2 + [13C]O[18O](g) -5.84 -7.63 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.20 -21.71 -1.50 [14C][18O]2 + [14C]H4(g) -134.28 -137.14 -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) -17.71 -20.00 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.37 -13.22 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.52 -7.82 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.31 -5.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.20 -10.52 7.69 Ca[14C]O[18O]2 + Ca[13C][18O]3(s) -9.99 -1.83 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.14 3.57 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.93 6.27 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.83 0.87 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.37 -13.21 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.51 -7.81 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.30 -5.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.20 -10.51 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.70 -121.56 -2.86 CH4 + CH4(g) -120.98 -123.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.74 -38.89 -3.15 H2 + CO[18O](g) -3.92 -5.70 -1.79 CO[18O] + 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) -11.71 -14.60 -2.89 O2 - O[18O](g) -14.41 -17.30 -2.89 O[18O] + O2(g) -10.58 -13.47 -2.89 O2 + O[18O](g) -13.28 -16.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10435,42 +10607,42 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.27e-17 2.27e-17 4.55e-14 - Ca[14C]O2[18O](s) 1.40e-19 1.40e-19 2.80e-16 - Ca[14C]O[18O]2(s) 2.87e-22 2.87e-22 5.75e-19 - Ca[14C][18O]3(s) 1.97e-25 1.96e-25 3.93e-22 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.49e-09 + Ca[13C]O3(s) 5.83e-06 5.83e-06 1.17e-02 + Ca[13C]O2[18O](s) 3.59e-08 3.59e-08 7.18e-05 + Ca[13C]O[18O]2(s) 7.37e-11 7.37e-11 1.47e-07 + Ca[13C][18O]3(s) 5.04e-14 5.04e-14 1.01e-10 + Ca[14C]O3(s) 2.29e-17 2.29e-17 4.58e-14 + Ca[14C]O2[18O](s) 1.41e-19 1.41e-19 2.82e-16 + Ca[14C]O[18O]2(s) 2.89e-22 2.89e-22 5.79e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9909 permil - R(13C) 1.11555e-02 -2.2131 permil - R(14C) 4.59446e-14 3.9072 pmc - R(18O) H2O(l) 1.99519e-03 -4.9925 permil + R(18O) 1.99519e-03 -4.9913 permil + R(13C) 1.18354e-02 58.605 permil + R(14C) 4.63021e-14 3.9376 pmc + R(18O) H2O(l) 1.99519e-03 -4.9928 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9925 permil - R(13C) CO2(aq) 1.10756e-02 -9.3539 permil - R(14C) CO2(aq) 4.52889e-14 3.8515 pmc + R(18O) O2(aq) 1.99519e-03 -4.9928 permil + R(13C) CO2(aq) 1.17507e-02 51.029 permil + R(14C) CO2(aq) 4.56413e-14 3.8814 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9925 permil - R(13C) HCO3- 1.11720e-02 -0.73536 permil - R(14C) HCO3- 4.60803e-14 3.9188 pmc - R(18O) CO3-2 1.99519e-03 -4.9925 permil - R(13C) CO3-2 1.11559e-02 -2.1694 permil - R(14C) CO3-2 4.59481e-14 3.9075 pmc + R(18O) HCO3- 1.99519e-03 -4.9928 permil + R(13C) HCO3- 1.18529e-02 60.172 permil + R(14C) HCO3- 4.64389e-14 3.9493 pmc + R(18O) CO3-2 1.99519e-03 -4.9928 permil + R(13C) CO3-2 1.18359e-02 58.651 permil + R(14C) CO3-2 4.63057e-14 3.9379 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.11941e-02 1.2438 permil - R(14C) Calcite 4.62630e-14 3.9343 pmc + R(13C) Calcite 1.18764e-02 62.272 permil + R(14C) Calcite 4.66230e-14 3.9649 pmc --------------------------------Isotope Alphas--------------------------------- @@ -10480,12 +10652,12 @@ 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 -2.2736e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2914e-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 -1.7608e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5559e-09 0 Alpha 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 @@ -10496,25 +10668,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.836e-03 5.819e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.515e-05 6.496e-05 - [14C] 2.683e-16 2.675e-16 + [13C] 6.907e-05 6.887e-05 + [14C] 2.702e-16 2.694e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.013 Adjusted to redox equilibrium + pe = 11.165 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.836e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 38 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10527,112 +10699,115 @@ 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 -122.612 -122.612 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) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + CH4 0.000e+00 0.000e+00 -123.829 -123.828 0.001 (0) +C(4) 5.836e-03 + HCO3- 4.700e-03 4.300e-03 -2.328 -2.367 -0.039 (0) + CO2 9.951e-04 9.968e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.926e-05 9.105e-05 -4.003 -4.041 -0.037 (0) + HC[18O]O2- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + HCO2[18O]- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + HCO[18O]O- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.799e-06 1.961e-06 -5.553 -5.708 -0.155 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.266e-08 3.272e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.412e-39 - H2 7.058e-40 7.069e-40 -39.151 -39.151 0.001 (0) -O(0) 1.665e-14 - O2 8.294e-15 8.308e-15 -14.081 -14.081 0.001 (0) - O[18O] 3.310e-17 3.315e-17 -16.480 -16.479 0.001 (0) + CaHCO3+ 9.926e-05 9.105e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.176e-06 1.079e-06 -5.929 -5.967 -0.037 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.459e-08 6.469e-08 -7.190 -7.189 0.001 (0) + CaCO2[18O] 3.266e-08 3.272e-08 -7.486 -7.485 0.001 (0) +H(0) 7.008e-40 + H2 3.504e-40 3.510e-40 -39.455 -39.455 0.001 (0) +O(0) 6.757e-14 + O2 3.365e-14 3.371e-14 -13.473 -13.472 0.001 (0) + O[18O] 1.343e-16 1.345e-16 -15.872 -15.871 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.568 -124.567 0.001 (0) -[13C](4) 6.515e-05 - H[13C]O3- 5.255e-05 4.807e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-08 4.594e-08 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -125.759 -125.758 0.001 (0) +[13C](4) 6.907e-05 + H[13C]O3- 5.571e-05 5.097e-05 -4.254 -4.293 -0.039 (0) + [13C]O2 1.169e-05 1.171e-05 -4.932 -4.931 0.001 (0) + CaH[13C]O3+ 1.176e-06 1.079e-06 -5.929 -5.967 -0.037 (0) + H[13C][18O]O2- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) + H[13C]O2[18O]- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) + H[13C]O[18O]O- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) + Ca[13C]O3 6.459e-08 6.469e-08 -7.190 -7.189 0.001 (0) + [13C]O[18O] 4.862e-08 4.870e-08 -7.313 -7.312 0.001 (0) + [13C]O3-2 3.313e-08 2.321e-08 -7.480 -7.634 -0.155 (0) + CaH[13C]O[18O]O+ 2.347e-09 2.153e-09 -8.629 -8.667 -0.037 (0) + CaH[13C][18O]O2+ 2.347e-09 2.153e-09 -8.629 -8.667 -0.037 (0) + CaH[13C]O2[18O]+ 2.347e-09 2.153e-09 -8.629 -8.667 -0.037 (0) + Ca[13C]O2[18O] 3.866e-10 3.872e-10 -9.413 -9.412 0.001 (0) + H[13C][18O]O[18O]- 2.218e-10 2.029e-10 -9.654 -9.693 -0.039 (0) + H[13C]O[18O]2- 2.218e-10 2.029e-10 -9.654 -9.693 -0.039 (0) + H[13C][18O]2O- 2.218e-10 2.029e-10 -9.654 -9.693 -0.039 (0) + [13C]O2[18O]-2 1.983e-10 1.389e-10 -9.703 -9.857 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.956 -135.956 0.001 (0) -[14C](4) 2.683e-16 - H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039 (0) - [14C]O2 4.510e-17 4.517e-17 -16.346 -16.345 0.001 (0) - CaH[14C]O3+ 4.577e-18 4.198e-18 -17.339 -17.377 -0.037 (0) - H[14C][18O]O2- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) - H[14C]O[18O]O- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) - H[14C]O2[18O]- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) - Ca[14C]O3 2.509e-19 2.513e-19 -18.600 -18.600 0.001 (0) - [14C]O[18O] 1.875e-19 1.878e-19 -18.727 -18.726 0.001 (0) - [14C]O3-2 1.287e-19 9.017e-20 -18.890 -19.045 -0.155 (0) - CaH[14C]O2[18O]+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) - CaH[14C][18O]O2+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) - CaH[14C]O[18O]O+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) - Ca[14C]O2[18O] 1.502e-21 1.504e-21 -20.823 -20.823 0.001 (0) - H[14C]O[18O]2- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) - H[14C][18O]2O- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) - H[14C][18O]O[18O]- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) - [14C]O2[18O]-2 7.704e-22 5.397e-22 -21.113 -21.268 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -137.170 -137.169 0.001 (0) +[14C](4) 2.702e-16 + H[14C]O3- 2.183e-16 1.997e-16 -15.661 -15.700 -0.039 (0) + [14C]O2 4.542e-17 4.549e-17 -16.343 -16.342 0.001 (0) + CaH[14C]O3+ 4.609e-18 4.228e-18 -17.336 -17.374 -0.037 (0) + H[14C][18O]O2- 4.355e-19 3.984e-19 -18.361 -18.400 -0.039 (0) + H[14C]O2[18O]- 4.355e-19 3.984e-19 -18.361 -18.400 -0.039 (0) + H[14C]O[18O]O- 4.355e-19 3.984e-19 -18.361 -18.400 -0.039 (0) + Ca[14C]O3 2.527e-19 2.531e-19 -18.597 -18.597 0.001 (0) + [14C]O[18O] 1.889e-19 1.892e-19 -18.724 -18.723 0.001 (0) + [14C]O3-2 1.296e-19 9.081e-20 -18.887 -19.042 -0.155 (0) + CaH[14C]O[18O]O+ 9.196e-21 8.436e-21 -20.036 -20.074 -0.037 (0) + CaH[14C]O2[18O]+ 9.196e-21 8.436e-21 -20.036 -20.074 -0.037 (0) + CaH[14C][18O]O2+ 9.196e-21 8.436e-21 -20.036 -20.074 -0.037 (0) + Ca[14C]O2[18O] 1.512e-21 1.515e-21 -20.820 -20.820 0.001 (0) + H[14C]O[18O]2- 8.689e-22 7.949e-22 -21.061 -21.100 -0.039 (0) + H[14C][18O]O[18O]- 8.689e-22 7.949e-22 -21.061 -21.100 -0.039 (0) + H[14C][18O]2O- 8.689e-22 7.949e-22 -21.061 -21.100 -0.039 (0) + [14C]O2[18O]-2 7.759e-22 5.435e-22 -21.110 -21.265 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.316e-17 - O[18O] 3.310e-17 3.315e-17 -16.480 -16.479 0.001 (0) - [18O]2 3.302e-20 3.307e-20 -19.481 -19.481 0.001 (0) + HCO[18O]O- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + HCO2[18O]- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + HC[18O]O2- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + H[13C][18O]O2- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) + H[13C]O[18O]O- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) + H[13C]O2[18O]- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) +[18O](0) 1.346e-16 + O[18O] 1.343e-16 1.345e-16 -15.872 -15.871 0.001 (0) + [18O]2 1.340e-19 1.342e-19 -18.873 -18.872 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.71 -124.57 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 - [14C]H4(g) -133.10 -135.96 -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) -17.19 -19.48 -2.29 [18O]2 + [13C][18O]2(g) -8.83 -10.33 -1.50 [13C][18O]2 + [13C]H4(g) -122.90 -125.76 -2.86 [13C]H4 + [13C]O2(g) -3.46 -4.93 -1.47 [13C]O2 + [13C]O[18O](g) -5.84 -7.63 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.24 -21.74 -1.50 [14C][18O]2 + [14C]H4(g) -134.31 -137.17 -2.86 [14C]H4 + [14C]O2(g) -14.87 -16.34 -1.47 [14C]O2 + [14C]O[18O](g) -17.25 -19.04 -1.79 [14C]O[18O] + [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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.41 -13.25 8.15 Ca[14C][18O]3 + Ca[13C][18O]3(s) -10.00 -1.84 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.14 3.56 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.93 6.26 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.83 0.86 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.40 -13.25 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.55 -7.85 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.34 -5.15 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.24 -10.55 7.69 Ca[14C]O[18O]2 @@ -10640,14 +10815,14 @@ O(0) 1.665e-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) -119.75 -122.61 -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) -36.00 -39.15 -3.15 H2 + CO[18O](g) -3.92 -5.70 -1.79 CO[18O] + 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) -11.19 -14.08 -2.89 O2 - O[18O](g) -13.89 -16.78 -2.89 O[18O] + O2(g) -10.58 -13.47 -2.89 O2 + O[18O](g) -13.28 -16.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10671,6 +10846,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 45. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10709,43 +10890,42 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.09e-17 2.09e-17 4.19e-14 - Ca[14C]O2[18O](s) 1.29e-19 1.29e-19 2.58e-16 - Ca[14C]O[18O]2(s) 2.65e-22 2.65e-22 5.29e-19 - Ca[14C][18O]3(s) 1.81e-25 1.80e-25 3.62e-22 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.49e-09 + Ca[13C]O3(s) 5.81e-06 5.81e-06 1.16e-02 + Ca[13C]O2[18O](s) 3.58e-08 3.58e-08 7.15e-05 + Ca[13C]O[18O]2(s) 7.34e-11 7.34e-11 1.47e-07 + Ca[13C][18O]3(s) 5.02e-14 5.02e-14 1.00e-10 + Ca[14C]O3(s) 2.11e-17 2.11e-17 4.22e-14 + Ca[14C]O2[18O](s) 1.01e-27 1.00e-29 2.02e-24 + Ca[14C]O[18O]2(s) 2.67e-22 2.67e-22 5.33e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9908 permil - R(13C) 1.11562e-02 -2.1483 permil - R(14C) 4.23255e-14 3.5994 pmc - R(18O) H2O(l) 1.99519e-03 -4.9923 permil + R(18O) 1.99519e-03 -4.9911 permil + R(13C) 1.17827e-02 53.891 permil + R(14C) 4.26731e-14 3.629 pmc + R(18O) H2O(l) 1.99519e-03 -4.9927 permil R(18O) OH- 1.92122e-03 -41.88 permil - R(18O) H3O+ 2.04132e-03 18.016 permil - R(13C) CO2(aq) 1.10763e-02 -9.2895 permil - R(14C) CO2(aq) 4.17214e-14 3.5481 pmc - R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9923 permil - R(13C) HCO3- 1.11727e-02 -0.67047 permil - R(14C) HCO3- 4.24505e-14 3.6101 pmc - R(18O) CO3-2 1.99519e-03 -4.9923 permil - R(13C) CO3-2 1.11567e-02 -2.1046 permil - R(14C) CO3-2 4.23287e-14 3.5997 pmc - R(13C) CH4(aq) 1.10763e-02 -9.2895 permil - R(14C) CH4(aq) 4.17214e-14 3.5481 pmc + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9927 permil + R(13C) CO2(aq) 1.16984e-02 46.349 permil + R(14C) CO2(aq) 4.20641e-14 3.5772 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9927 permil + R(13C) HCO3- 1.18002e-02 55.452 permil + R(14C) HCO3- 4.27992e-14 3.6397 pmc + R(18O) CO3-2 1.99519e-03 -4.9927 permil + R(13C) CO3-2 1.17832e-02 53.937 permil + R(14C) CO3-2 4.26764e-14 3.6293 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.11948e-02 1.3089 permil - R(14C) Calcite 4.26188e-14 3.6244 pmc + R(13C) Calcite 1.18235e-02 57.543 permil + R(14C) Calcite 4.27059e-14 3.6318 pmc --------------------------------Isotope Alphas--------------------------------- @@ -10755,42 +10935,41 @@ 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 -2.2328e-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 -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 -1.6711e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6934e-09 0 Alpha 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 9.77e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.836e-03 5.819e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.515e-05 6.496e-05 - [14C] 2.472e-16 2.465e-16 + [13C] 6.877e-05 6.857e-05 + [14C] 2.490e-16 2.483e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.377 Adjusted to redox equilibrium + pe = 11.134 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.836e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 75 (176 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10802,128 +10981,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.220e-24 - CH4 3.220e-24 3.226e-24 -23.492 -23.491 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.586 -123.585 0.001 (0) +C(4) 5.836e-03 + HCO3- 4.701e-03 4.300e-03 -2.328 -2.366 -0.039 (0) + CO2 9.952e-04 9.968e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.926e-05 9.105e-05 -4.003 -4.041 -0.037 (0) + HCO2[18O]- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + HCO[18O]O- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + HC[18O]O2- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.799e-06 1.961e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.266e-08 3.272e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.506e-15 - H2 4.253e-15 4.260e-15 -14.371 -14.371 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.641 -63.641 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.040 -66.040 0.001 (0) -[13C](-4) 3.567e-26 - [13C]H4 3.567e-26 3.573e-26 -25.448 -25.447 0.001 (0) -[13C](4) 6.515e-05 - H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.587e-08 4.594e-08 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.344e-37 - [14C]H4 1.344e-37 1.346e-37 -36.872 -36.871 0.001 (0) -[14C](4) 2.472e-16 - H[14C]O3- 1.997e-16 1.827e-16 -15.700 -15.738 -0.039 (0) - [14C]O2 4.155e-17 4.161e-17 -16.381 -16.381 0.001 (0) - CaH[14C]O3+ 4.216e-18 3.868e-18 -17.375 -17.413 -0.037 (0) - H[14C][18O]O2- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) - H[14C]O[18O]O- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) - H[14C]O2[18O]- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) - Ca[14C]O3 2.311e-19 2.315e-19 -18.636 -18.635 0.001 (0) - [14C]O[18O] 1.728e-19 1.730e-19 -18.763 -18.762 0.001 (0) - [14C]O3-2 1.186e-19 8.306e-20 -18.926 -19.081 -0.155 (0) - CaH[14C]O2[18O]+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) - CaH[14C][18O]O2+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) - CaH[14C]O[18O]O+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) - Ca[14C]O2[18O] 1.383e-21 1.386e-21 -20.859 -20.858 0.001 (0) - H[14C][18O]2O- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) - H[14C][18O]O[18O]- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) - H[14C]O[18O]2- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) - [14C]O2[18O]-2 7.097e-22 4.972e-22 -21.149 -21.303 -0.155 (0) + CaHCO3+ 9.926e-05 9.105e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.171e-06 1.074e-06 -5.931 -5.969 -0.037 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.430e-08 6.441e-08 -7.192 -7.191 0.001 (0) + CaCO2[18O] 3.266e-08 3.272e-08 -7.486 -7.485 0.001 (0) +H(0) 8.060e-40 + H2 4.030e-40 4.036e-40 -39.395 -39.394 0.001 (0) +O(0) 5.108e-14 + O2 2.544e-14 2.548e-14 -13.594 -13.594 0.001 (0) + O[18O] 1.015e-16 1.017e-16 -15.993 -15.993 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.518 -125.517 0.001 (0) +[13C](4) 6.877e-05 + H[13C]O3- 5.547e-05 5.075e-05 -4.256 -4.295 -0.039 (0) + [13C]O2 1.164e-05 1.166e-05 -4.934 -4.933 0.001 (0) + CaH[13C]O3+ 1.171e-06 1.074e-06 -5.931 -5.969 -0.037 (0) + H[13C]O2[18O]- 1.107e-07 1.012e-07 -6.956 -6.995 -0.039 (0) + H[13C]O[18O]O- 1.107e-07 1.012e-07 -6.956 -6.995 -0.039 (0) + H[13C][18O]O2- 1.107e-07 1.012e-07 -6.956 -6.995 -0.039 (0) + Ca[13C]O3 6.430e-08 6.441e-08 -7.192 -7.191 0.001 (0) + [13C]O[18O] 4.841e-08 4.849e-08 -7.315 -7.314 0.001 (0) + [13C]O3-2 3.299e-08 2.311e-08 -7.482 -7.636 -0.155 (0) + CaH[13C][18O]O2+ 2.337e-09 2.144e-09 -8.631 -8.669 -0.037 (0) + CaH[13C]O2[18O]+ 2.337e-09 2.144e-09 -8.631 -8.669 -0.037 (0) + CaH[13C]O[18O]O+ 2.337e-09 2.144e-09 -8.631 -8.669 -0.037 (0) + Ca[13C]O2[18O] 3.849e-10 3.855e-10 -9.415 -9.414 0.001 (0) + H[13C][18O]O[18O]- 2.208e-10 2.020e-10 -9.656 -9.695 -0.039 (0) + H[13C]O[18O]2- 2.208e-10 2.020e-10 -9.656 -9.695 -0.039 (0) + H[13C][18O]2O- 2.208e-10 2.020e-10 -9.656 -9.695 -0.039 (0) + [13C]O2[18O]-2 1.974e-10 1.383e-10 -9.705 -9.859 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.962 -136.961 0.001 (0) +[14C](4) 2.490e-16 + H[14C]O3- 2.012e-16 1.841e-16 -15.696 -15.735 -0.039 (0) + [14C]O2 4.186e-17 4.193e-17 -16.378 -16.377 0.001 (0) + CaH[14C]O3+ 4.248e-18 3.897e-18 -17.372 -17.409 -0.037 (0) + H[14C][18O]O2- 4.014e-19 3.672e-19 -18.396 -18.435 -0.039 (0) + H[14C]O2[18O]- 4.014e-19 3.672e-19 -18.396 -18.435 -0.039 (0) + H[14C]O[18O]O- 4.014e-19 3.672e-19 -18.396 -18.435 -0.039 (0) + Ca[14C]O3 2.329e-19 2.333e-19 -18.633 -18.632 0.001 (0) + [14C]O[18O] 1.741e-19 1.744e-19 -18.759 -18.759 0.001 (0) + [14C]O3-2 1.195e-19 8.369e-20 -18.923 -19.077 -0.155 (0) + CaH[14C]O[18O]O+ 8.476e-21 7.775e-21 -20.072 -20.109 -0.037 (0) + CaH[14C]O2[18O]+ 8.476e-21 7.775e-21 -20.072 -20.109 -0.037 (0) + CaH[14C][18O]O2+ 8.476e-21 7.775e-21 -20.072 -20.109 -0.037 (0) + Ca[14C]O2[18O] 1.394e-21 1.396e-21 -20.856 -20.855 0.001 (0) + H[14C][18O]O[18O]- 8.008e-22 7.327e-22 -21.096 -21.135 -0.039 (0) + H[14C][18O]2O- 8.008e-22 7.327e-22 -21.096 -21.135 -0.039 (0) + H[14C]O[18O]2- 8.008e-22 7.327e-22 -21.096 -21.135 -0.039 (0) + [14C]O2[18O]-2 7.151e-22 5.010e-22 -21.146 -21.300 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.040 -66.040 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.041 -69.041 0.001 (0) + HCO[18O]O- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + HCO2[18O]- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + HC[18O]O2- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) + CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 1.017e-16 + O[18O] 1.015e-16 1.017e-16 -15.993 -15.993 0.001 (0) + [18O]2 1.013e-19 1.014e-19 -18.994 -18.994 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.59 -25.45 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -34.01 -36.87 -2.86 [14C]H4 + [13C][18O]2(g) -8.83 -10.33 -1.50 [13C][18O]2 + [13C]H4(g) -122.66 -125.52 -2.86 [13C]H4 + [13C]O2(g) -3.46 -4.93 -1.47 [13C]O2 + [13C]O[18O](g) -5.85 -7.63 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.27 -21.78 -1.50 [14C][18O]2 + [14C]H4(g) -134.10 -136.96 -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) -66.75 -69.04 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.44 -13.29 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.59 -7.89 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.38 -5.19 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.28 -10.59 7.69 Ca[14C]O[18O]2 + Ca[13C][18O]3(s) -10.00 -1.84 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.15 3.56 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.94 6.26 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.83 0.86 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.44 -13.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.59 -7.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.37 -5.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.27 -10.58 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.63 -23.49 -2.86 CH4 + CH4(g) -120.73 -123.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.22 -14.37 -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) -60.75 -63.64 -2.89 O2 - O[18O](g) -63.45 -66.34 -2.89 O[18O] + O2(g) -10.70 -13.59 -2.89 O2 + O[18O](g) -13.40 -16.29 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10947,6 +11126,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 46. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10985,42 +11170,42 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.93e-17 1.93e-17 3.86e-14 - Ca[14C]O2[18O](s) 1.19e-19 1.19e-19 2.38e-16 - Ca[14C]O[18O]2(s) 2.44e-22 2.44e-22 4.88e-19 - Ca[14C][18O]3(s) 1.67e-25 1.66e-25 3.34e-22 + Ca[13C]O3(s) 5.78e-06 5.78e-06 1.16e-02 + Ca[13C]O2[18O](s) 3.56e-08 3.56e-08 7.12e-05 + Ca[13C]O[18O]2(s) 7.31e-11 7.31e-11 1.46e-07 + Ca[13C][18O]3(s) 5.00e-14 5.00e-14 1.00e-10 + Ca[14C]O3(s) 1.94e-17 1.94e-17 3.89e-14 + Ca[14C]O2[18O](s) 1.20e-19 1.20e-19 2.39e-16 + Ca[14C]O[18O]2(s) 2.46e-22 2.46e-22 4.91e-19 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9907 permil - R(13C) 1.11568e-02 -2.0886 permil - R(14C) 3.89914e-14 3.3159 pmc - R(18O) H2O(l) 1.99519e-03 -4.9922 permil - R(18O) OH- 1.92122e-03 -41.879 permil - R(18O) H3O+ 2.04133e-03 18.016 permil - R(18O) O2(aq) 1.99519e-03 -4.9922 permil - R(13C) CO2(aq) 1.10770e-02 -9.2303 permil - R(14C) CO2(aq) 3.84349e-14 3.2686 pmc - R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9922 permil - R(13C) HCO3- 1.11734e-02 -0.61068 permil - R(14C) HCO3- 3.91066e-14 3.3257 pmc - R(18O) CO3-2 1.99519e-03 -4.9922 permil - R(13C) CO3-2 1.11573e-02 -2.0449 permil - R(14C) CO3-2 3.89944e-14 3.3162 pmc + R(18O) 1.99519e-03 -4.991 permil + R(13C) 1.17342e-02 49.548 permil + R(14C) 3.93098e-14 3.343 pmc + R(18O) H2O(l) 1.99519e-03 -4.9925 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9925 permil + R(13C) CO2(aq) 1.16502e-02 42.037 permil + R(14C) CO2(aq) 3.87488e-14 3.2953 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9925 permil + R(13C) HCO3- 1.17515e-02 51.103 permil + R(14C) HCO3- 3.94259e-14 3.3529 pmc + R(18O) CO3-2 1.99519e-03 -4.9925 permil + R(13C) CO3-2 1.17347e-02 49.594 permil + R(14C) CO3-2 3.93128e-14 3.3432 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.11955e-02 1.3688 permil - R(14C) Calcite 3.92617e-14 3.3389 pmc + R(13C) Calcite 1.17748e-02 53.185 permil + R(14C) Calcite 3.95822e-14 3.3662 pmc --------------------------------Isotope Alphas--------------------------------- @@ -11030,12 +11215,12 @@ 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 -2.2362e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2417e-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 -1.6552e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7308e-09 0 Alpha 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 @@ -11046,25 +11231,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.836e-03 5.819e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.515e-05 6.496e-05 - [14C] 2.277e-16 2.270e-16 + [13C] 6.849e-05 6.829e-05 + [14C] 2.294e-16 2.288e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.924 Adjusted to redox equilibrium + pe = 10.934 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.836e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 55 + Iterations = 38 (139 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11077,112 +11262,112 @@ 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 -121.908 -121.907 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + CH4 0.000e+00 0.000e+00 -121.987 -121.986 0.001 (0) +C(4) 5.836e-03 + HCO3- 4.701e-03 4.301e-03 -2.328 -2.366 -0.039 (0) + CO2 9.952e-04 9.969e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.926e-05 9.106e-05 -4.003 -4.041 -0.037 (0) + HCO[18O]O- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.961e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.118e-39 - H2 1.059e-39 1.061e-39 -38.975 -38.974 0.001 (0) -O(0) 7.399e-15 - O2 3.685e-15 3.691e-15 -14.434 -14.433 0.001 (0) - O[18O] 1.470e-17 1.473e-17 -16.833 -16.832 0.001 (0) + CaHCO3+ 9.926e-05 9.106e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.167e-06 1.070e-06 -5.933 -5.971 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.404e-08 6.415e-08 -7.194 -7.193 0.001 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) +H(0) 2.024e-39 + H2 1.012e-39 1.014e-39 -38.995 -38.994 0.001 (0) +O(0) 8.101e-15 + O2 4.035e-15 4.041e-15 -14.394 -14.393 0.001 (0) + O[18O] 1.610e-17 1.613e-17 -16.793 -16.792 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.863 -123.862 0.001 (0) -[13C](4) 6.515e-05 - H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-08 4.594e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -123.920 -123.920 0.001 (0) +[13C](4) 6.849e-05 + H[13C]O3- 5.524e-05 5.054e-05 -4.258 -4.296 -0.039 (0) + [13C]O2 1.159e-05 1.161e-05 -4.936 -4.935 0.001 (0) + CaH[13C]O3+ 1.167e-06 1.070e-06 -5.933 -5.971 -0.037 (0) + H[13C]O[18O]O- 1.102e-07 1.008e-07 -6.958 -6.996 -0.039 (0) + H[13C][18O]O2- 1.102e-07 1.008e-07 -6.958 -6.996 -0.039 (0) + H[13C]O2[18O]- 1.102e-07 1.008e-07 -6.958 -6.996 -0.039 (0) + Ca[13C]O3 6.404e-08 6.415e-08 -7.194 -7.193 0.001 (0) + [13C]O[18O] 4.821e-08 4.829e-08 -7.317 -7.316 0.001 (0) + [13C]O3-2 3.285e-08 2.301e-08 -7.483 -7.638 -0.155 (0) + CaH[13C]O2[18O]+ 2.327e-09 2.135e-09 -8.633 -8.671 -0.037 (0) + CaH[13C]O[18O]O+ 2.327e-09 2.135e-09 -8.633 -8.671 -0.037 (0) + CaH[13C][18O]O2+ 2.327e-09 2.135e-09 -8.633 -8.671 -0.037 (0) + Ca[13C]O2[18O] 3.833e-10 3.839e-10 -9.416 -9.416 0.001 (0) + H[13C][18O]O[18O]- 2.199e-10 2.012e-10 -9.658 -9.696 -0.039 (0) + H[13C]O[18O]2- 2.199e-10 2.012e-10 -9.658 -9.696 -0.039 (0) + H[13C][18O]2O- 2.199e-10 2.012e-10 -9.658 -9.696 -0.039 (0) + [13C]O2[18O]-2 1.966e-10 1.378e-10 -9.706 -9.861 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.323 -135.322 0.001 (0) -[14C](4) 2.277e-16 - H[14C]O3- 1.839e-16 1.683e-16 -15.735 -15.774 -0.039 (0) - [14C]O2 3.827e-17 3.834e-17 -16.417 -16.416 0.001 (0) - CaH[14C]O3+ 3.884e-18 3.563e-18 -17.411 -17.448 -0.037 (0) - H[14C][18O]O2- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) - H[14C]O[18O]O- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) - H[14C]O2[18O]- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) - Ca[14C]O3 2.129e-19 2.133e-19 -18.672 -18.671 0.001 (0) - [14C]O[18O] 1.592e-19 1.594e-19 -18.798 -18.797 0.001 (0) - [14C]O3-2 1.092e-19 7.652e-20 -18.962 -19.116 -0.155 (0) - CaH[14C]O2[18O]+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) - CaH[14C][18O]O2+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) - CaH[14C]O[18O]O+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) - Ca[14C]O2[18O] 1.275e-21 1.277e-21 -20.895 -20.894 0.001 (0) - H[14C][18O]O[18O]- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) - H[14C]O[18O]2- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) - H[14C][18O]2O- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) - [14C]O2[18O]-2 6.538e-22 4.580e-22 -21.185 -21.339 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -135.398 -135.398 0.001 (0) +[14C](4) 2.294e-16 + H[14C]O3- 1.853e-16 1.696e-16 -15.732 -15.771 -0.039 (0) + [14C]O2 3.856e-17 3.863e-17 -16.414 -16.413 0.001 (0) + CaH[14C]O3+ 3.914e-18 3.590e-18 -17.407 -17.445 -0.037 (0) + H[14C][18O]O2- 3.698e-19 3.383e-19 -18.432 -18.471 -0.039 (0) + H[14C]O2[18O]- 3.698e-19 3.383e-19 -18.432 -18.471 -0.039 (0) + H[14C]O[18O]O- 3.698e-19 3.383e-19 -18.432 -18.471 -0.039 (0) + Ca[14C]O3 2.145e-19 2.149e-19 -18.668 -18.668 0.001 (0) + [14C]O[18O] 1.604e-19 1.606e-19 -18.795 -18.794 0.001 (0) + [14C]O3-2 1.101e-19 7.710e-20 -18.958 -19.113 -0.155 (0) + CaH[14C]O[18O]O+ 7.808e-21 7.163e-21 -20.107 -20.145 -0.037 (0) + CaH[14C]O2[18O]+ 7.808e-21 7.163e-21 -20.107 -20.145 -0.037 (0) + CaH[14C][18O]O2+ 7.808e-21 7.163e-21 -20.107 -20.145 -0.037 (0) + Ca[14C]O2[18O] 1.284e-21 1.286e-21 -20.891 -20.891 0.001 (0) + H[14C][18O]2O- 7.378e-22 6.750e-22 -21.132 -21.171 -0.039 (0) + H[14C]O[18O]2- 7.378e-22 6.750e-22 -21.132 -21.171 -0.039 (0) + H[14C][18O]O[18O]- 7.378e-22 6.750e-22 -21.132 -21.171 -0.039 (0) + [14C]O2[18O]-2 6.588e-22 4.615e-22 -21.181 -21.336 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.473e-17 - O[18O] 1.470e-17 1.473e-17 -16.833 -16.832 0.001 (0) - [18O]2 1.467e-20 1.469e-20 -19.834 -19.833 0.001 (0) + HCO[18O]O- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 1.613e-17 + O[18O] 1.610e-17 1.613e-17 -16.793 -16.792 0.001 (0) + [18O]2 1.606e-20 1.609e-20 -19.794 -19.794 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.00 -123.86 -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) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -132.46 -135.32 -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) -17.54 -19.83 -2.29 [18O]2 + [13C][18O]2(g) -8.83 -10.34 -1.50 [13C][18O]2 + [13C]H4(g) -121.06 -123.92 -2.86 [13C]H4 + [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 + [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.31 -21.81 -1.50 [14C][18O]2 + [14C]H4(g) -132.54 -135.40 -2.86 [14C]H4 + [14C]O2(g) -14.94 -16.41 -1.47 [14C]O2 + [14C]O[18O](g) -17.33 -19.11 -1.79 [14C]O[18O] + [18O]2(g) -17.50 -19.79 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.48 -13.32 8.15 Ca[14C][18O]3 + Ca[13C][18O]3(s) -10.00 -1.84 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.15 3.56 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.94 6.26 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.84 0.86 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.47 -13.32 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.62 -7.92 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.41 -5.22 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.31 -10.62 7.69 Ca[14C]O[18O]2 @@ -11190,14 +11375,14 @@ O(0) 7.399e-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) -119.05 -121.91 -2.86 CH4 + CH4(g) -119.13 -121.99 -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) -35.82 -38.97 -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) -11.54 -14.43 -2.89 O2 - O[18O](g) -14.24 -17.13 -2.89 O[18O] + O2(g) -11.50 -14.39 -2.89 O2 + O[18O](g) -14.20 -17.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11221,6 +11406,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 47. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11259,42 +11450,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.78e-17 1.78e-17 3.55e-14 - Ca[14C]O2[18O](s) 1.09e-19 1.09e-19 2.19e-16 - Ca[14C]O[18O]2(s) 2.25e-22 2.25e-22 4.49e-19 - Ca[14C][18O]3(s) 1.54e-25 1.53e-25 3.07e-22 + Ca[13C]O3(s) 5.76e-06 5.76e-06 1.15e-02 + Ca[13C]O2[18O](s) 3.55e-08 3.55e-08 7.10e-05 + Ca[13C]O[18O]2(s) 7.28e-11 7.28e-11 1.46e-07 + Ca[13C][18O]3(s) 4.98e-14 4.98e-14 9.97e-11 + Ca[14C]O3(s) 1.79e-17 1.79e-17 3.58e-14 + Ca[14C]O2[18O](s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C]O[18O]2(s) 2.26e-22 2.26e-22 4.53e-19 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9905 permil - R(13C) 1.11575e-02 -2.0336 permil - R(14C) 3.59200e-14 3.0547 pmc - R(18O) H2O(l) 1.99519e-03 -4.9921 permil - R(18O) OH- 1.92122e-03 -41.879 permil - R(18O) H3O+ 2.04133e-03 18.016 permil - R(18O) O2(aq) 1.99519e-03 -4.9921 permil - R(13C) CO2(aq) 1.10776e-02 -9.1756 permil - R(14C) CO2(aq) 3.54073e-14 3.0111 pmc - R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9921 permil - R(13C) HCO3- 1.11740e-02 -0.55558 permil - R(14C) HCO3- 3.60261e-14 3.0637 pmc - R(18O) CO3-2 1.99519e-03 -4.9921 permil - R(13C) CO3-2 1.11580e-02 -1.9899 permil - R(14C) CO3-2 3.59228e-14 3.0549 pmc + R(18O) 1.99519e-03 -4.9909 permil + R(13C) 1.16894e-02 45.547 permil + R(14C) 3.62291e-14 3.081 pmc + R(18O) H2O(l) 1.99519e-03 -4.9924 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(13C) CO2(aq) 1.16058e-02 38.064 permil + R(14C) CO2(aq) 3.57121e-14 3.037 pmc + R(18O) CO2(aq) 2.07915e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9924 permil + R(13C) HCO3- 1.17067e-02 47.095 permil + R(14C) HCO3- 3.63362e-14 3.0901 pmc + R(18O) CO3-2 1.99519e-03 -4.9924 permil + R(13C) CO3-2 1.16899e-02 45.593 permil + R(14C) CO3-2 3.62319e-14 3.0812 pmc + R(13C) CH4(aq) 1.16058e-02 38.064 permil + R(14C) CH4(aq) 3.57121e-14 3.037 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.11961e-02 1.424 permil - R(14C) Calcite 3.61689e-14 3.0759 pmc + R(13C) Calcite 1.17299e-02 49.169 permil + R(14C) Calcite 3.62570e-14 3.0834 pmc --------------------------------Isotope Alphas--------------------------------- @@ -11304,41 +11496,42 @@ 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 -2.246e-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 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 -1.7243e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6048e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.4544e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -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 +Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.837e-03 5.820e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.516e-05 6.497e-05 - [14C] 2.098e-16 2.092e-16 + [13C] 6.823e-05 6.803e-05 + [14C] 2.115e-16 2.108e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.043 Adjusted to redox equilibrium + pe = -1.755 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.837e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 184 (285 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11350,128 +11543,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.853 -122.853 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 3.362e-21 + CH4 3.362e-21 3.368e-21 -20.473 -20.473 0.001 (0) +C(4) 5.837e-03 + HCO3- 4.701e-03 4.301e-03 -2.328 -2.366 -0.039 (0) + CO2 9.953e-04 9.969e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.927e-05 9.106e-05 -4.003 -4.041 -0.037 (0) + HC[18O]O2- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.139e-06 4.145e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.961e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.229e-39 - H2 6.143e-40 6.153e-40 -39.212 -39.211 0.001 (0) -O(0) 2.199e-14 - O2 1.095e-14 1.097e-14 -13.961 -13.960 0.001 (0) - O[18O] 4.369e-17 4.376e-17 -16.360 -16.359 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.809 -124.808 0.001 (0) -[13C](4) 6.516e-05 - H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.304 -136.304 0.001 (0) -[14C](4) 2.098e-16 - H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039 (0) - [14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001 (0) - CaH[14C]O3+ 3.578e-18 3.282e-18 -17.446 -17.484 -0.037 (0) - H[14C][18O]O2- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) - H[14C]O[18O]O- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) - H[14C]O2[18O]- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) - Ca[14C]O3 1.962e-19 1.965e-19 -18.707 -18.707 0.001 (0) - [14C]O[18O] 1.466e-19 1.469e-19 -18.834 -18.833 0.001 (0) - [14C]O3-2 1.006e-19 7.049e-20 -18.997 -19.152 -0.155 (0) - CaH[14C]O2[18O]+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) - CaH[14C][18O]O2+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) - CaH[14C]O[18O]O+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) - Ca[14C]O2[18O] 1.174e-21 1.176e-21 -20.930 -20.930 0.001 (0) - H[14C]O[18O]2- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) - H[14C][18O]2O- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) - H[14C][18O]O[18O]- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) - [14C]O2[18O]-2 6.023e-22 4.219e-22 -21.220 -21.375 -0.155 (0) + CaHCO3+ 9.927e-05 9.106e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.162e-06 1.066e-06 -5.935 -5.972 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.380e-08 6.390e-08 -7.195 -7.194 0.001 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) +H(0) 4.836e-14 + H2 2.418e-14 2.422e-14 -13.617 -13.616 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.151 -65.150 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.550 -67.549 0.001 (0) +[13C](-4) 3.902e-23 + [13C]H4 3.902e-23 3.909e-23 -22.409 -22.408 0.001 (0) +[13C](4) 6.823e-05 + H[13C]O3- 5.503e-05 5.035e-05 -4.259 -4.298 -0.039 (0) + [13C]O2 1.155e-05 1.157e-05 -4.937 -4.937 0.001 (0) + CaH[13C]O3+ 1.162e-06 1.066e-06 -5.935 -5.972 -0.037 (0) + H[13C][18O]O2- 1.098e-07 1.005e-07 -6.959 -6.998 -0.039 (0) + H[13C]O2[18O]- 1.098e-07 1.005e-07 -6.959 -6.998 -0.039 (0) + H[13C]O[18O]O- 1.098e-07 1.005e-07 -6.959 -6.998 -0.039 (0) + Ca[13C]O3 6.380e-08 6.390e-08 -7.195 -7.194 0.001 (0) + [13C]O[18O] 4.803e-08 4.811e-08 -7.318 -7.318 0.001 (0) + [13C]O3-2 3.273e-08 2.293e-08 -7.485 -7.640 -0.155 (0) + CaH[13C]O[18O]O+ 2.319e-09 2.127e-09 -8.635 -8.672 -0.037 (0) + CaH[13C][18O]O2+ 2.319e-09 2.127e-09 -8.635 -8.672 -0.037 (0) + CaH[13C]O2[18O]+ 2.319e-09 2.127e-09 -8.635 -8.672 -0.037 (0) + Ca[13C]O2[18O] 3.819e-10 3.825e-10 -9.418 -9.417 0.001 (0) + H[13C][18O]O[18O]- 2.191e-10 2.004e-10 -9.659 -9.698 -0.039 (0) + H[13C]O[18O]2- 2.191e-10 2.004e-10 -9.659 -9.698 -0.039 (0) + H[13C][18O]2O- 2.191e-10 2.004e-10 -9.659 -9.698 -0.039 (0) + [13C]O2[18O]-2 1.959e-10 1.372e-10 -9.708 -9.863 -0.155 (0) +[14C](-4) 1.201e-34 + [14C]H4 1.201e-34 1.203e-34 -33.921 -33.920 0.001 (0) +[14C](4) 2.115e-16 + H[14C]O3- 1.708e-16 1.563e-16 -15.767 -15.806 -0.039 (0) + [14C]O2 3.554e-17 3.560e-17 -16.449 -16.449 0.001 (0) + CaH[14C]O3+ 3.607e-18 3.309e-18 -17.443 -17.480 -0.037 (0) + H[14C][18O]O2- 3.408e-19 3.118e-19 -18.467 -18.506 -0.039 (0) + H[14C]O2[18O]- 3.408e-19 3.118e-19 -18.467 -18.506 -0.039 (0) + H[14C]O[18O]O- 3.408e-19 3.118e-19 -18.467 -18.506 -0.039 (0) + Ca[14C]O3 1.977e-19 1.981e-19 -18.704 -18.703 0.001 (0) + [14C]O[18O] 1.478e-19 1.480e-19 -18.830 -18.830 0.001 (0) + [14C]O3-2 1.014e-19 7.106e-20 -18.994 -19.148 -0.155 (0) + CaH[14C]O[18O]O+ 7.197e-21 6.602e-21 -20.143 -20.180 -0.037 (0) + CaH[14C]O2[18O]+ 7.197e-21 6.602e-21 -20.143 -20.180 -0.037 (0) + CaH[14C][18O]O2+ 7.197e-21 6.602e-21 -20.143 -20.180 -0.037 (0) + Ca[14C]O2[18O] 1.184e-21 1.186e-21 -20.927 -20.926 0.001 (0) + H[14C]O[18O]2- 6.800e-22 6.221e-22 -21.168 -21.206 -0.039 (0) + H[14C][18O]O[18O]- 6.800e-22 6.221e-22 -21.168 -21.206 -0.039 (0) + H[14C][18O]2O- 6.800e-22 6.221e-22 -21.168 -21.206 -0.039 (0) + [14C]O2[18O]-2 6.072e-22 4.253e-22 -21.217 -21.371 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.378e-17 - O[18O] 4.369e-17 4.376e-17 -16.360 -16.359 0.001 (0) - [18O]2 4.359e-20 4.366e-20 -19.361 -19.360 0.001 (0) + HCO[18O]O- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.139e-06 4.145e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.550 -67.549 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.551 -70.550 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.95 -124.81 -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] + [13C][18O]2(g) -8.83 -10.34 -1.50 [13C][18O]2 + [13C]H4(g) -19.55 -22.41 -2.86 [13C]H4 + [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 + [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -133.44 -136.30 -2.86 [14C]H4 + [14C]H4(g) -31.06 -33.92 -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) -17.07 -19.36 -2.29 [18O]2 + [18O]2(g) -68.26 -70.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.51 -13.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.66 -7.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.45 -5.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.35 -10.66 7.69 Ca[14C]O[18O]2 + Ca[13C][18O]3(s) -10.00 -1.84 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.15 3.56 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.94 6.26 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.84 0.86 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.51 -13.35 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.66 -7.95 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.45 -5.25 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.34 -10.65 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.99 -122.85 -2.86 CH4 + CH4(g) -17.61 -20.47 -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) -36.06 -39.21 -3.15 H2 + H2(g) -10.47 -13.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.07 -13.96 -2.89 O2 - O[18O](g) -13.77 -16.66 -2.89 O[18O] + O2(g) -62.26 -65.15 -2.89 O2 + O[18O](g) -64.96 -67.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11495,6 +11688,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 48. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11533,42 +11732,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.64e-17 1.64e-17 3.27e-14 - Ca[14C]O2[18O](s) 1.01e-19 1.01e-19 2.02e-16 - Ca[14C]O[18O]2(s) 2.07e-22 2.07e-22 4.14e-19 - Ca[14C][18O]3(s) 1.42e-25 1.41e-25 2.83e-22 + Ca[13C]O3(s) 5.74e-06 5.74e-06 1.15e-02 + Ca[13C]O2[18O](s) 3.54e-08 3.54e-08 7.07e-05 + Ca[13C]O[18O]2(s) 7.26e-11 7.26e-11 1.45e-07 + Ca[13C][18O]3(s) 4.97e-14 4.97e-14 9.93e-11 + Ca[14C]O3(s) 1.65e-17 1.65e-17 3.30e-14 + Ca[14C]O2[18O](s) 1.02e-19 1.02e-19 2.03e-16 + Ca[14C]O[18O]2(s) 2.09e-22 2.09e-22 4.17e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9904 permil - R(13C) 1.11580e-02 -1.9829 permil - R(14C) 3.30905e-14 2.8141 pmc - R(18O) H2O(l) 1.99519e-03 -4.9919 permil - R(18O) OH- 1.92122e-03 -41.879 permil - R(18O) H3O+ 2.04133e-03 18.016 permil - R(18O) O2(aq) 1.99519e-03 -4.9919 permil - R(13C) CO2(aq) 1.10782e-02 -9.1253 permil - R(14C) CO2(aq) 3.26182e-14 2.7739 pmc + R(18O) 1.99519e-03 -4.9907 permil + R(13C) 1.16482e-02 41.86 permil + R(14C) 3.33739e-14 2.8382 pmc + R(18O) H2O(l) 1.99519e-03 -4.9922 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.016 permil + R(13C) CO2(aq) 1.15648e-02 34.404 permil + R(14C) CO2(aq) 3.28976e-14 2.7977 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9919 permil - R(13C) HCO3- 1.11746e-02 -0.5048 permil - R(14C) HCO3- 3.31883e-14 2.8224 pmc - R(18O) CO3-2 1.99519e-03 -4.9919 permil - R(13C) CO3-2 1.11585e-02 -1.9392 permil - R(14C) CO3-2 3.30931e-14 2.8143 pmc + R(18O) HCO3- 1.99519e-03 -4.9922 permil + R(13C) HCO3- 1.16655e-02 43.403 permil + R(14C) HCO3- 3.34725e-14 2.8466 pmc + R(18O) CO3-2 1.99519e-03 -4.9922 permil + R(13C) CO3-2 1.16487e-02 41.905 permil + R(14C) CO3-2 3.33765e-14 2.8384 pmc + R(13C) CH4(aq) 1.15648e-02 34.404 permil + R(14C) CH4(aq) 3.28976e-14 2.7977 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.11967e-02 1.4749 permil - R(14C) Calcite 3.33199e-14 2.8336 pmc + R(13C) Calcite 1.16886e-02 45.469 permil + R(14C) Calcite 3.36052e-14 2.8579 pmc --------------------------------Isotope Alphas--------------------------------- @@ -11578,14 +11778,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2332e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5963e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7917e-09 0 Alpha 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 -1.2879e-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 @@ -11594,25 +11795,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.837e-03 5.820e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.516e-05 6.497e-05 - [14C] 1.932e-16 1.927e-16 + [13C] 6.799e-05 6.779e-05 + [14C] 1.948e-16 1.942e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.015 Adjusted to redox equilibrium + pe = -1.560 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.837e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 61 (162 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11624,128 +11825,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.629 -122.628 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 9.243e-23 + CH4 9.243e-23 9.259e-23 -22.034 -22.033 0.001 (0) +C(4) 5.837e-03 + HCO3- 4.701e-03 4.301e-03 -2.328 -2.366 -0.039 (0) + CO2 9.953e-04 9.969e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.927e-05 9.107e-05 -4.003 -4.041 -0.037 (0) + HCO2[18O]- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.961e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.398e-39 - H2 6.990e-40 7.001e-40 -39.156 -39.155 0.001 (0) -O(0) 1.698e-14 - O2 8.457e-15 8.471e-15 -14.073 -14.072 0.001 (0) - O[18O] 3.375e-17 3.380e-17 -16.472 -16.471 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.585 -124.584 0.001 (0) -[13C](4) 6.516e-05 - H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.116 -136.115 0.001 (0) -[14C](4) 1.932e-16 - H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039 (0) - [14C]O2 3.248e-17 3.253e-17 -16.488 -16.488 0.001 (0) - CaH[14C]O3+ 3.296e-18 3.024e-18 -17.482 -17.519 -0.037 (0) - H[14C][18O]O2- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) - H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) - H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) - Ca[14C]O3 1.807e-19 1.810e-19 -18.743 -18.742 0.001 (0) - [14C]O[18O] 1.351e-19 1.353e-19 -18.869 -18.869 0.001 (0) - [14C]O3-2 9.270e-20 6.494e-20 -19.033 -19.187 -0.155 (0) - CaH[14C]O2[18O]+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) - CaH[14C][18O]O2+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) - CaH[14C]O[18O]O+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) - Ca[14C]O2[18O] 1.082e-21 1.083e-21 -20.966 -20.965 0.001 (0) - H[14C][18O]2O- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) - H[14C][18O]O[18O]- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) - H[14C]O[18O]2- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) - [14C]O2[18O]-2 5.549e-22 3.887e-22 -21.256 -21.410 -0.155 (0) + CaHCO3+ 9.927e-05 9.107e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.158e-06 1.062e-06 -5.936 -5.974 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.358e-08 6.368e-08 -7.197 -7.196 0.001 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) +H(0) 1.969e-14 + H2 9.846e-15 9.862e-15 -14.007 -14.006 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.370 -64.370 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.769 -66.769 0.001 (0) +[13C](-4) 1.069e-24 + [13C]H4 1.069e-24 1.071e-24 -23.971 -23.970 0.001 (0) +[13C](4) 6.799e-05 + H[13C]O3- 5.484e-05 5.017e-05 -4.261 -4.300 -0.039 (0) + [13C]O2 1.151e-05 1.153e-05 -4.939 -4.938 0.001 (0) + CaH[13C]O3+ 1.158e-06 1.062e-06 -5.936 -5.974 -0.037 (0) + H[13C]O2[18O]- 1.094e-07 1.001e-07 -6.961 -7.000 -0.039 (0) + H[13C]O[18O]O- 1.094e-07 1.001e-07 -6.961 -7.000 -0.039 (0) + H[13C][18O]O2- 1.094e-07 1.001e-07 -6.961 -7.000 -0.039 (0) + Ca[13C]O3 6.358e-08 6.368e-08 -7.197 -7.196 0.001 (0) + [13C]O[18O] 4.786e-08 4.794e-08 -7.320 -7.319 0.001 (0) + [13C]O3-2 3.261e-08 2.285e-08 -7.487 -7.641 -0.155 (0) + CaH[13C][18O]O2+ 2.311e-09 2.120e-09 -8.636 -8.674 -0.037 (0) + CaH[13C]O2[18O]+ 2.311e-09 2.120e-09 -8.636 -8.674 -0.037 (0) + CaH[13C]O[18O]O+ 2.311e-09 2.120e-09 -8.636 -8.674 -0.037 (0) + Ca[13C]O2[18O] 3.805e-10 3.812e-10 -9.420 -9.419 0.001 (0) + H[13C][18O]O[18O]- 2.183e-10 1.997e-10 -9.661 -9.700 -0.039 (0) + H[13C]O[18O]2- 2.183e-10 1.997e-10 -9.661 -9.700 -0.039 (0) + H[13C][18O]2O- 2.183e-10 1.997e-10 -9.661 -9.700 -0.039 (0) + [13C]O2[18O]-2 1.952e-10 1.368e-10 -9.709 -9.864 -0.155 (0) +[14C](-4) 3.041e-36 + [14C]H4 3.041e-36 3.046e-36 -35.517 -35.516 0.001 (0) +[14C](4) 1.948e-16 + H[14C]O3- 1.574e-16 1.440e-16 -15.803 -15.842 -0.039 (0) + [14C]O2 3.274e-17 3.280e-17 -16.485 -16.484 0.001 (0) + CaH[14C]O3+ 3.323e-18 3.048e-18 -17.478 -17.516 -0.037 (0) + H[14C][18O]O2- 3.140e-19 2.872e-19 -18.503 -18.542 -0.039 (0) + H[14C]O2[18O]- 3.140e-19 2.872e-19 -18.503 -18.542 -0.039 (0) + H[14C]O[18O]O- 3.140e-19 2.872e-19 -18.503 -18.542 -0.039 (0) + Ca[14C]O3 1.822e-19 1.825e-19 -18.740 -18.739 0.001 (0) + [14C]O[18O] 1.362e-19 1.364e-19 -18.866 -18.865 0.001 (0) + [14C]O3-2 9.345e-20 6.546e-20 -19.029 -19.184 -0.155 (0) + CaH[14C]O[18O]O+ 6.630e-21 6.082e-21 -20.178 -20.216 -0.037 (0) + CaH[14C]O2[18O]+ 6.630e-21 6.082e-21 -20.178 -20.216 -0.037 (0) + CaH[14C][18O]O2+ 6.630e-21 6.082e-21 -20.178 -20.216 -0.037 (0) + Ca[14C]O2[18O] 1.090e-21 1.092e-21 -20.962 -20.962 0.001 (0) + H[14C][18O]O[18O]- 6.264e-22 5.731e-22 -21.203 -21.242 -0.039 (0) + H[14C][18O]2O- 6.264e-22 5.731e-22 -21.203 -21.242 -0.039 (0) + H[14C]O[18O]2- 6.264e-22 5.731e-22 -21.203 -21.242 -0.039 (0) + [14C]O2[18O]-2 5.593e-22 3.918e-22 -21.252 -21.407 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.381e-17 - O[18O] 3.375e-17 3.380e-17 -16.472 -16.471 0.001 (0) - [18O]2 3.366e-20 3.372e-20 -19.473 -19.472 0.001 (0) + HCO[18O]O- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.769 -66.769 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.770 -69.770 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.72 -124.58 -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) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -133.25 -136.11 -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) -17.18 -19.47 -2.29 [18O]2 + [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 + [13C]H4(g) -21.11 -23.97 -2.86 [13C]H4 + [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 + [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.38 -21.88 -1.50 [14C][18O]2 + [14C]H4(g) -32.66 -35.52 -2.86 [14C]H4 + [14C]O2(g) -15.02 -16.48 -1.47 [14C]O2 + [14C]O[18O](g) -17.40 -19.18 -1.79 [14C]O[18O] + [18O]2(g) -67.48 -69.77 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.55 -13.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.70 -7.99 7.70 Ca[14C]O2[18O] + Ca[13C][18O]3(s) -10.00 -1.84 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.15 3.56 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.94 6.26 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.84 0.86 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.54 -13.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.69 -7.99 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.48 -5.29 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.38 -10.69 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.77 -122.63 -2.86 CH4 + CH4(g) -19.17 -22.03 -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) -36.00 -39.15 -3.15 H2 + H2(g) -10.86 -14.01 -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) -11.18 -14.07 -2.89 O2 - O[18O](g) -13.88 -16.77 -2.89 O[18O] + O2(g) -61.48 -64.37 -2.89 O2 + O[18O](g) -64.18 -67.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11769,6 +11970,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 49. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11807,42 +12014,42 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.51e-17 1.51e-17 3.02e-14 - Ca[14C]O2[18O](s) 9.29e-20 9.29e-20 1.86e-16 - Ca[14C]O[18O]2(s) 1.91e-22 1.91e-22 3.81e-19 - Ca[14C][18O]3(s) 1.30e-25 1.29e-25 2.61e-22 + Ca[13C]O3(s) 5.72e-06 5.72e-06 1.14e-02 + Ca[13C]O2[18O](s) 3.52e-08 3.52e-08 7.05e-05 + Ca[13C]O[18O]2(s) 7.23e-11 7.23e-11 1.45e-07 + Ca[13C][18O]3(s) 4.95e-14 4.95e-14 9.90e-11 + Ca[14C]O3(s) 1.52e-17 1.52e-17 3.04e-14 + Ca[14C]O2[18O](s) 9.36e-20 9.36e-20 1.87e-16 + Ca[14C]O[18O]2(s) 1.92e-22 1.92e-22 3.84e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9903 permil - R(13C) 1.11586e-02 -1.9362 permil - R(14C) 3.04839e-14 2.5924 pmc - R(18O) H2O(l) 1.99519e-03 -4.9918 permil + R(18O) 1.99519e-03 -4.9906 permil + R(13C) 1.16102e-02 38.462 permil + R(14C) 3.07438e-14 2.6145 pmc + R(18O) H2O(l) 1.99519e-03 -4.9921 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil - R(18O) O2(aq) 1.99519e-03 -4.9918 permil - R(13C) CO2(aq) 1.10787e-02 -9.0789 permil - R(14C) CO2(aq) 3.00488e-14 2.5554 pmc + R(18O) O2(aq) 1.99519e-03 -4.9921 permil + R(13C) CO2(aq) 1.15271e-02 31.031 permil + R(14C) CO2(aq) 3.03051e-14 2.5772 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9918 permil - R(13C) HCO3- 1.11751e-02 -0.45802 permil - R(14C) HCO3- 3.05740e-14 2.6001 pmc - R(18O) CO3-2 1.99519e-03 -4.9918 permil - R(13C) CO3-2 1.11590e-02 -1.8924 permil - R(14C) CO3-2 3.04863e-14 2.5926 pmc - R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.11972e-02 1.5217 permil - R(14C) Calcite 3.06952e-14 2.6104 pmc + R(18O) HCO3- 1.99519e-03 -4.9921 permil + R(13C) HCO3- 1.16274e-02 40 permil + R(14C) HCO3- 3.08347e-14 2.6222 pmc + R(18O) CO3-2 1.99519e-03 -4.9921 permil + R(13C) CO3-2 1.16107e-02 38.508 permil + R(14C) CO3-2 3.07462e-14 2.6147 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.16504e-02 42.06 permil + R(14C) Calcite 3.09569e-14 2.6326 pmc --------------------------------Isotope Alphas--------------------------------- @@ -11852,12 +12059,12 @@ 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 -2.2532e-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 4.4409e-13 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 -1.8274e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6516e-09 0 Alpha 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 @@ -11868,25 +12075,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.837e-03 5.820e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.516e-05 6.497e-05 - [14C] 1.780e-16 1.775e-16 + [13C] 6.777e-05 6.757e-05 + [14C] 1.795e-16 1.789e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.080 Adjusted to redox equilibrium + pe = 11.054 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.837e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 70 (171 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11899,111 +12106,111 @@ 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 -123.154 -123.153 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + CH4 0.000e+00 0.000e+00 -122.946 -122.945 0.001 (0) +C(4) 5.837e-03 + HCO3- 4.701e-03 4.301e-03 -2.328 -2.366 -0.039 (0) + CO2 9.953e-04 9.970e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.928e-05 9.107e-05 -4.003 -4.041 -0.037 (0) + HCO[18O]O- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.961e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.033e-39 - H2 5.167e-40 5.175e-40 -39.287 -39.286 0.001 (0) -O(0) 3.107e-14 - O2 1.547e-14 1.550e-14 -13.810 -13.810 0.001 (0) - O[18O] 6.175e-17 6.185e-17 -16.209 -16.209 0.001 (0) + CaHCO3+ 9.928e-05 9.107e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.154e-06 1.059e-06 -5.938 -5.975 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.337e-08 6.348e-08 -7.198 -7.197 0.001 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) +H(0) 1.165e-39 + H2 5.825e-40 5.834e-40 -39.235 -39.234 0.001 (0) +O(0) 2.445e-14 + O2 1.218e-14 1.220e-14 -13.914 -13.914 0.001 (0) + O[18O] 4.859e-17 4.867e-17 -16.313 -16.313 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.109 -125.109 0.001 (0) -[13C](4) 6.516e-05 - H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -124.884 -124.884 0.001 (0) +[13C](4) 6.777e-05 + H[13C]O3- 5.466e-05 5.001e-05 -4.262 -4.301 -0.039 (0) + [13C]O2 1.147e-05 1.149e-05 -4.940 -4.940 0.001 (0) + CaH[13C]O3+ 1.154e-06 1.059e-06 -5.938 -5.975 -0.037 (0) + H[13C]O[18O]O- 1.091e-07 9.978e-08 -6.962 -7.001 -0.039 (0) + H[13C][18O]O2- 1.091e-07 9.978e-08 -6.962 -7.001 -0.039 (0) + H[13C]O2[18O]- 1.091e-07 9.978e-08 -6.962 -7.001 -0.039 (0) + Ca[13C]O3 6.337e-08 6.348e-08 -7.198 -7.197 0.001 (0) + [13C]O[18O] 4.771e-08 4.779e-08 -7.321 -7.321 0.001 (0) + [13C]O3-2 3.251e-08 2.277e-08 -7.488 -7.643 -0.155 (0) + CaH[13C]O2[18O]+ 2.303e-09 2.113e-09 -8.638 -8.675 -0.037 (0) + CaH[13C]O[18O]O+ 2.303e-09 2.113e-09 -8.638 -8.675 -0.037 (0) + CaH[13C][18O]O2+ 2.303e-09 2.113e-09 -8.638 -8.675 -0.037 (0) + Ca[13C]O2[18O] 3.793e-10 3.799e-10 -9.421 -9.420 0.001 (0) + H[13C][18O]O[18O]- 2.176e-10 1.991e-10 -9.662 -9.701 -0.039 (0) + H[13C]O[18O]2- 2.176e-10 1.991e-10 -9.662 -9.701 -0.039 (0) + H[13C][18O]2O- 2.176e-10 1.991e-10 -9.662 -9.701 -0.039 (0) + [13C]O2[18O]-2 1.946e-10 1.363e-10 -9.711 -9.865 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.676 -136.675 0.001 (0) -[14C](4) 1.780e-16 - H[14C]O3- 1.438e-16 1.316e-16 -15.842 -15.881 -0.039 (0) - [14C]O2 2.992e-17 2.997e-17 -16.524 -16.523 0.001 (0) - CaH[14C]O3+ 3.037e-18 2.786e-18 -17.518 -17.555 -0.037 (0) - H[14C][18O]O2- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) - H[14C]O[18O]O- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) - H[14C]O2[18O]- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) - Ca[14C]O3 1.665e-19 1.667e-19 -18.779 -18.778 0.001 (0) - [14C]O[18O] 1.244e-19 1.246e-19 -18.905 -18.904 0.001 (0) - [14C]O3-2 8.540e-20 5.982e-20 -19.069 -19.223 -0.155 (0) - CaH[14C]O2[18O]+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) - CaH[14C][18O]O2+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) - CaH[14C]O[18O]O+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) - Ca[14C]O2[18O] 9.964e-22 9.981e-22 -21.002 -21.001 0.001 (0) - H[14C][18O]O[18O]- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) - H[14C]O[18O]2- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) - H[14C][18O]2O- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) - [14C]O2[18O]-2 5.111e-22 3.581e-22 -21.291 -21.446 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -136.465 -136.464 0.001 (0) +[14C](4) 1.795e-16 + H[14C]O3- 1.450e-16 1.326e-16 -15.839 -15.877 -0.039 (0) + [14C]O2 3.016e-17 3.021e-17 -16.521 -16.520 0.001 (0) + CaH[14C]O3+ 3.061e-18 2.808e-18 -17.514 -17.552 -0.037 (0) + H[14C][18O]O2- 2.892e-19 2.646e-19 -18.539 -18.577 -0.039 (0) + H[14C]O2[18O]- 2.892e-19 2.646e-19 -18.539 -18.577 -0.039 (0) + H[14C]O[18O]O- 2.892e-19 2.646e-19 -18.539 -18.577 -0.039 (0) + Ca[14C]O3 1.678e-19 1.681e-19 -18.775 -18.774 0.001 (0) + [14C]O[18O] 1.254e-19 1.256e-19 -18.902 -18.901 0.001 (0) + [14C]O3-2 8.609e-20 6.031e-20 -19.065 -19.220 -0.155 (0) + CaH[14C]O[18O]O+ 6.108e-21 5.603e-21 -20.214 -20.252 -0.037 (0) + CaH[14C]O2[18O]+ 6.108e-21 5.603e-21 -20.214 -20.252 -0.037 (0) + CaH[14C][18O]O2+ 6.108e-21 5.603e-21 -20.214 -20.252 -0.037 (0) + Ca[14C]O2[18O] 1.004e-21 1.006e-21 -20.998 -20.997 0.001 (0) + H[14C][18O]2O- 5.771e-22 5.279e-22 -21.239 -21.277 -0.039 (0) + H[14C]O[18O]2- 5.771e-22 5.279e-22 -21.239 -21.277 -0.039 (0) + H[14C][18O]O[18O]- 5.771e-22 5.279e-22 -21.239 -21.277 -0.039 (0) + [14C]O2[18O]-2 5.153e-22 3.610e-22 -21.288 -21.443 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.187e-17 - O[18O] 6.175e-17 6.185e-17 -16.209 -16.209 0.001 (0) - [18O]2 6.160e-20 6.170e-20 -19.210 -19.210 0.001 (0) + HCO[18O]O- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 4.869e-17 + O[18O] 4.859e-17 4.867e-17 -16.313 -16.313 0.001 (0) + [18O]2 4.848e-20 4.856e-20 -19.314 -19.314 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.25 -125.11 -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] + [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 + [13C]H4(g) -122.02 -124.88 -2.86 [13C]H4 + [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 + [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -133.82 -136.68 -2.86 [14C]H4 + [14C]H4(g) -133.60 -136.46 -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) -16.92 -19.21 -2.29 [18O]2 + [14C]O[18O](g) -17.43 -19.22 -1.79 [14C]O[18O] + [18O]2(g) -17.02 -19.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C][18O]3(s) -10.00 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.15 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.94 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.58 -13.43 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.73 -8.03 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.52 -5.33 8.19 Ca[14C]O3 @@ -12012,14 +12219,14 @@ O(0) 3.107e-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) -120.29 -123.15 -2.86 CH4 + CH4(g) -120.09 -122.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -36.08 -39.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.92 -13.81 -2.89 O2 - O[18O](g) -13.62 -16.51 -2.89 O[18O] + O2(g) -11.02 -13.91 -2.89 O2 + O[18O](g) -13.72 -16.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12081,42 +12288,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 - CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.82e-01 + CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.39e-17 1.39e-17 2.78e-14 - Ca[14C]O2[18O](s) 8.56e-20 8.56e-20 1.71e-16 - Ca[14C]O[18O]2(s) 1.76e-22 1.76e-22 3.51e-19 - Ca[14C][18O]3(s) 1.20e-25 1.19e-25 2.40e-22 + Ca[13C]O3(s) 5.71e-06 5.71e-06 1.14e-02 + Ca[13C]O2[18O](s) 3.51e-08 3.51e-08 7.03e-05 + Ca[13C]O[18O]2(s) 7.21e-11 7.21e-11 1.44e-07 + Ca[13C][18O]3(s) 4.93e-14 4.93e-14 9.87e-11 + Ca[14C]O3(s) 1.40e-17 1.40e-17 2.80e-14 + Ca[14C]O2[18O](s) 8.63e-20 8.63e-20 1.73e-16 + Ca[14C]O[18O]2(s) 1.77e-22 1.77e-22 3.54e-19 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9901 permil - R(13C) 1.11590e-02 -1.8931 permil - R(14C) 2.80826e-14 2.3882 pmc - R(18O) H2O(l) 1.99519e-03 -4.9916 permil + R(18O) 1.99519e-03 -4.9904 permil + R(13C) 1.15752e-02 35.332 permil + R(14C) 2.83211e-14 2.4085 pmc + R(18O) H2O(l) 1.99519e-03 -4.992 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil - R(18O) O2(aq) 1.99519e-03 -4.9916 permil - R(13C) CO2(aq) 1.10792e-02 -9.0362 permil - R(14C) CO2(aq) 2.76818e-14 2.3541 pmc + R(13C) CO2(aq) 1.14924e-02 27.923 permil + R(14C) CO2(aq) 2.79169e-14 2.3741 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9916 permil - R(13C) HCO3- 1.11756e-02 -0.4149 permil - R(14C) HCO3- 2.81656e-14 2.3953 pmc - R(18O) CO3-2 1.99519e-03 -4.9916 permil - R(13C) CO3-2 1.11595e-02 -1.8494 permil - R(14C) CO3-2 2.80848e-14 2.3884 pmc - R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.11977e-02 1.5649 permil - R(14C) Calcite 2.82773e-14 2.4048 pmc + R(18O) HCO3- 1.99519e-03 -4.992 permil + R(13C) HCO3- 1.15924e-02 36.865 permil + R(14C) HCO3- 2.84048e-14 2.4156 pmc + R(18O) CO3-2 1.99519e-03 -4.992 permil + R(13C) CO3-2 1.15757e-02 35.377 permil + R(14C) CO3-2 2.83233e-14 2.4087 pmc + R(13C) CH4(aq) 1.14924e-02 27.923 permil + R(14C) CH4(aq) 2.79169e-14 2.3741 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.16153e-02 38.919 permil + R(14C) Calcite 2.85174e-14 2.4252 pmc --------------------------------Isotope Alphas--------------------------------- @@ -12126,14 +12334,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2449e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7987e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8737e-09 0 Alpha 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 1.6431e-11 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 @@ -12142,25 +12351,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.837e-03 5.820e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.517e-05 6.498e-05 - [14C] 1.640e-16 1.635e-16 + [13C] 6.757e-05 6.737e-05 + [14C] 1.653e-16 1.648e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.060 Adjusted to redox equilibrium + pe = -1.494 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.837e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Iterations = 54 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12172,128 +12381,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.988 -122.988 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 2.754e-23 + CH4 2.754e-23 2.758e-23 -22.560 -22.559 0.001 (0) +C(4) 5.837e-03 + HCO3- 4.702e-03 4.301e-03 -2.328 -2.366 -0.039 (0) + CO2 9.954e-04 9.970e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.928e-05 9.107e-05 -4.003 -4.041 -0.037 (0) + HC[18O]O2- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.137e-39 - H2 5.684e-40 5.693e-40 -39.245 -39.245 0.001 (0) -O(0) 2.568e-14 - O2 1.279e-14 1.281e-14 -13.893 -13.892 0.001 (0) - O[18O] 5.103e-17 5.112e-17 -16.292 -16.291 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.944 -124.943 0.001 (0) -[13C](4) 6.517e-05 - H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.546 -136.546 0.001 (0) -[14C](4) 1.640e-16 - H[14C]O3- 1.325e-16 1.212e-16 -15.878 -15.917 -0.039 (0) - [14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001 (0) - CaH[14C]O3+ 2.797e-18 2.566e-18 -17.553 -17.591 -0.037 (0) - H[14C][18O]O2- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) - H[14C]O[18O]O- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) - H[14C]O2[18O]- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) - Ca[14C]O3 1.534e-19 1.536e-19 -18.814 -18.814 0.001 (0) - [14C]O[18O] 1.146e-19 1.148e-19 -18.941 -18.940 0.001 (0) - [14C]O3-2 7.867e-20 5.511e-20 -19.104 -19.259 -0.155 (0) - CaH[14C]O2[18O]+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) - CaH[14C][18O]O2+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) - CaH[14C]O[18O]O+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) - Ca[14C]O2[18O] 9.179e-22 9.194e-22 -21.037 -21.036 0.001 (0) - H[14C]O[18O]2- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) - H[14C][18O]2O- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) - H[14C][18O]O[18O]- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) - [14C]O2[18O]-2 4.709e-22 3.299e-22 -21.327 -21.482 -0.155 (0) + CaHCO3+ 9.928e-05 9.107e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.151e-06 1.056e-06 -5.939 -5.976 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.318e-08 6.329e-08 -7.199 -7.199 0.001 (0) + CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) +H(0) 1.455e-14 + H2 7.274e-15 7.286e-15 -14.138 -14.138 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.107 -64.107 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.506 -66.506 0.001 (0) +[13C](-4) 3.165e-25 + [13C]H4 3.165e-25 3.170e-25 -24.500 -24.499 0.001 (0) +[13C](4) 6.757e-05 + H[13C]O3- 5.450e-05 4.986e-05 -4.264 -4.302 -0.039 (0) + [13C]O2 1.144e-05 1.146e-05 -4.942 -4.941 0.001 (0) + CaH[13C]O3+ 1.151e-06 1.056e-06 -5.939 -5.976 -0.037 (0) + H[13C][18O]O2- 1.087e-07 9.948e-08 -6.964 -7.002 -0.039 (0) + H[13C]O2[18O]- 1.087e-07 9.948e-08 -6.964 -7.002 -0.039 (0) + H[13C]O[18O]O- 1.087e-07 9.948e-08 -6.964 -7.002 -0.039 (0) + Ca[13C]O3 6.318e-08 6.329e-08 -7.199 -7.199 0.001 (0) + [13C]O[18O] 4.757e-08 4.765e-08 -7.323 -7.322 0.001 (0) + [13C]O3-2 3.241e-08 2.271e-08 -7.489 -7.644 -0.155 (0) + CaH[13C]O[18O]O+ 2.296e-09 2.106e-09 -8.639 -8.676 -0.037 (0) + CaH[13C][18O]O2+ 2.296e-09 2.106e-09 -8.639 -8.676 -0.037 (0) + CaH[13C]O2[18O]+ 2.296e-09 2.106e-09 -8.639 -8.676 -0.037 (0) + Ca[13C]O2[18O] 3.782e-10 3.788e-10 -9.422 -9.422 0.001 (0) + H[13C][18O]O[18O]- 2.170e-10 1.985e-10 -9.664 -9.702 -0.039 (0) + H[13C]O[18O]2- 2.170e-10 1.985e-10 -9.664 -9.702 -0.039 (0) + H[13C][18O]2O- 2.170e-10 1.985e-10 -9.664 -9.702 -0.039 (0) + [13C]O2[18O]-2 1.940e-10 1.359e-10 -9.712 -9.867 -0.155 (0) +[14C](-4) 7.688e-37 + [14C]H4 7.688e-37 7.701e-37 -36.114 -36.113 0.001 (0) +[14C](4) 1.653e-16 + H[14C]O3- 1.335e-16 1.222e-16 -15.874 -15.913 -0.039 (0) + [14C]O2 2.779e-17 2.783e-17 -16.556 -16.555 0.001 (0) + CaH[14C]O3+ 2.820e-18 2.587e-18 -17.550 -17.587 -0.037 (0) + H[14C][18O]O2- 2.664e-19 2.438e-19 -18.574 -18.613 -0.039 (0) + H[14C]O2[18O]- 2.664e-19 2.438e-19 -18.574 -18.613 -0.039 (0) + H[14C]O[18O]O- 2.664e-19 2.438e-19 -18.574 -18.613 -0.039 (0) + Ca[14C]O3 1.546e-19 1.548e-19 -18.811 -18.810 0.001 (0) + [14C]O[18O] 1.156e-19 1.157e-19 -18.937 -18.937 0.001 (0) + [14C]O3-2 7.930e-20 5.556e-20 -19.101 -19.255 -0.155 (0) + CaH[14C]O[18O]O+ 5.627e-21 5.161e-21 -20.250 -20.287 -0.037 (0) + CaH[14C]O2[18O]+ 5.627e-21 5.161e-21 -20.250 -20.287 -0.037 (0) + CaH[14C][18O]O2+ 5.627e-21 5.161e-21 -20.250 -20.287 -0.037 (0) + Ca[14C]O2[18O] 9.253e-22 9.269e-22 -21.034 -21.033 0.001 (0) + H[14C]O[18O]2- 5.316e-22 4.864e-22 -21.274 -21.313 -0.039 (0) + H[14C][18O]O[18O]- 5.316e-22 4.864e-22 -21.274 -21.313 -0.039 (0) + H[14C][18O]2O- 5.316e-22 4.864e-22 -21.274 -21.313 -0.039 (0) + [14C]O2[18O]-2 4.747e-22 3.325e-22 -21.324 -21.478 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.114e-17 - O[18O] 5.103e-17 5.112e-17 -16.292 -16.291 0.001 (0) - [18O]2 5.091e-20 5.100e-20 -19.293 -19.292 0.001 (0) + HCO[18O]O- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.506 -66.506 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.507 -69.507 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.08 -124.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -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) -133.69 -136.55 -2.86 [14C]H4 + [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 + [13C]H4(g) -21.64 -24.50 -2.86 [13C]H4 + [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 + [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.45 -21.96 -1.50 [14C][18O]2 + [14C]H4(g) -33.25 -36.11 -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) -17.00 -19.29 -2.29 [18O]2 + [18O]2(g) -67.22 -69.51 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.15 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.94 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.62 -13.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.77 -8.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.56 -5.36 8.19 Ca[14C]O3 + Ca[14C]O2[18O](s) -15.76 -8.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.55 -5.36 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.45 -10.76 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.13 -122.99 -2.86 CH4 + CH4(g) -19.70 -22.56 -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) -36.09 -39.24 -3.15 H2 + H2(g) -10.99 -14.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.00 -13.89 -2.89 O2 - O[18O](g) -13.70 -16.59 -2.89 O[18O] + O2(g) -61.21 -64.11 -2.89 O2 + O[18O](g) -63.91 -66.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12355,42 +12564,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.83e-01 + Calcite 4.91e-04 4.91e-04 9.82e-01 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.28e-17 1.28e-17 2.56e-14 - Ca[14C]O2[18O](s) 7.88e-20 7.88e-20 1.58e-16 - Ca[14C]O[18O]2(s) 1.62e-22 1.62e-22 3.24e-19 - Ca[14C][18O]3(s) 1.11e-25 1.10e-25 2.21e-22 + Ca[13C]O3(s) 5.69e-06 5.69e-06 1.14e-02 + Ca[13C]O2[18O](s) 3.50e-08 3.50e-08 7.01e-05 + Ca[13C]O[18O]2(s) 7.19e-11 7.19e-11 1.44e-07 + Ca[13C][18O]3(s) 4.92e-14 4.92e-14 9.84e-11 + Ca[14C]O3(s) 1.29e-17 1.29e-17 2.58e-14 + Ca[14C]O2[18O](s) 7.95e-20 7.95e-20 1.59e-16 + Ca[14C]O[18O]2(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[14C][18O]3(s) 1.33e-27 3.32e-28 2.66e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.99 permil - R(13C) 1.11595e-02 -1.8535 permil - R(14C) 2.58705e-14 2.2001 pmc - R(18O) H2O(l) 1.99519e-03 -4.9915 permil + R(18O) 1.99519e-03 -4.9903 permil + R(13C) 1.15430e-02 32.448 permil + R(14C) 2.60894e-14 2.2187 pmc + R(18O) H2O(l) 1.99519e-03 -4.9918 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil - R(18O) O2(aq) 1.99519e-03 -4.9915 permil - R(13C) CO2(aq) 1.10796e-02 -8.9968 permil - R(14C) CO2(aq) 2.55013e-14 2.1687 pmc + R(13C) CO2(aq) 1.14604e-02 25.059 permil + R(14C) CO2(aq) 2.57170e-14 2.187 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9915 permil - R(13C) HCO3- 1.11760e-02 -0.37517 permil - R(14C) HCO3- 2.59469e-14 2.2066 pmc - R(18O) CO3-2 1.99519e-03 -4.9915 permil - R(13C) CO3-2 1.11600e-02 -1.8097 permil - R(14C) CO3-2 2.58725e-14 2.2003 pmc + R(18O) HCO3- 1.99519e-03 -4.9918 permil + R(13C) HCO3- 1.15601e-02 33.977 permil + R(14C) HCO3- 2.61664e-14 2.2253 pmc + R(18O) CO3-2 1.99519e-03 -4.9918 permil + R(13C) CO3-2 1.15435e-02 32.493 permil + R(14C) CO3-2 2.60914e-14 2.2189 pmc + R(13C) CH4(aq) 1.14604e-02 25.059 permil + R(14C) CH4(aq) 2.57170e-14 2.187 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.11981e-02 1.6047 permil - R(14C) Calcite 2.60498e-14 2.2153 pmc + R(13C) Calcite 1.15830e-02 36.025 permil + R(14C) Calcite 2.62699e-14 2.234 pmc --------------------------------Isotope Alphas--------------------------------- @@ -12400,41 +12610,42 @@ 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 -2.2714e-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 -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 -1.6044e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7428e-09 0 Alpha 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 1.3101e-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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.838e-03 5.821e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.517e-05 6.498e-05 - [14C] 1.511e-16 1.506e-16 + [13C] 6.738e-05 6.719e-05 + [14C] 1.523e-16 1.519e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.088 Adjusted to redox equilibrium + pe = -1.827 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.838e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 47 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12446,112 +12657,112 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.216 -123.215 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 1.261e-20 + CH4 1.261e-20 1.263e-20 -19.899 -19.899 0.001 (0) +C(4) 5.838e-03 + HCO3- 4.702e-03 4.301e-03 -2.328 -2.366 -0.039 (0) + CO2 9.954e-04 9.971e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.928e-05 9.108e-05 -4.003 -4.041 -0.037 (0) + HCO2[18O]- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.972e-40 - H2 4.986e-40 4.994e-40 -39.302 -39.302 0.001 (0) -O(0) 3.337e-14 - O2 1.662e-14 1.665e-14 -13.779 -13.779 0.001 (0) - O[18O] 6.631e-17 6.642e-17 -16.178 -16.178 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.171 -125.171 0.001 (0) -[13C](4) 6.517e-05 - H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.809 -136.809 0.001 (0) -[14C](4) 1.511e-16 - H[14C]O3- 1.220e-16 1.117e-16 -15.913 -15.952 -0.039 (0) - [14C]O2 2.539e-17 2.544e-17 -16.595 -16.595 0.001 (0) - CaH[14C]O3+ 2.577e-18 2.364e-18 -17.589 -17.626 -0.037 (0) - H[14C][18O]O2- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) - H[14C]O[18O]O- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) - H[14C]O2[18O]- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) - Ca[14C]O3 1.413e-19 1.415e-19 -18.850 -18.849 0.001 (0) - [14C]O[18O] 1.056e-19 1.058e-19 -18.976 -18.976 0.001 (0) - [14C]O3-2 7.247e-20 5.077e-20 -19.140 -19.294 -0.155 (0) - CaH[14C]O2[18O]+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) - CaH[14C][18O]O2+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) - CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) - Ca[14C]O2[18O] 8.456e-22 8.470e-22 -21.073 -21.072 0.001 (0) - H[14C][18O]2O- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) - H[14C][18O]O[18O]- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) - H[14C]O[18O]2- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) - [14C]O2[18O]-2 4.338e-22 3.039e-22 -21.363 -21.517 -0.155 (0) + CaHCO3+ 9.928e-05 9.108e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.148e-06 1.053e-06 -5.940 -5.978 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.301e-08 6.311e-08 -7.201 -7.200 0.001 (0) + CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 6.729e-14 + H2 3.365e-14 3.370e-14 -13.473 -13.472 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.438 -65.437 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.837 -67.836 0.001 (0) +[13C](-4) 1.445e-22 + [13C]H4 1.445e-22 1.447e-22 -21.840 -21.839 0.001 (0) +[13C](4) 6.738e-05 + H[13C]O3- 5.435e-05 4.972e-05 -4.265 -4.303 -0.039 (0) + [13C]O2 1.141e-05 1.143e-05 -4.943 -4.942 0.001 (0) + CaH[13C]O3+ 1.148e-06 1.053e-06 -5.940 -5.978 -0.037 (0) + H[13C]O2[18O]- 1.084e-07 9.921e-08 -6.965 -7.003 -0.039 (0) + H[13C]O[18O]O- 1.084e-07 9.921e-08 -6.965 -7.003 -0.039 (0) + H[13C][18O]O2- 1.084e-07 9.921e-08 -6.965 -7.003 -0.039 (0) + Ca[13C]O3 6.301e-08 6.311e-08 -7.201 -7.200 0.001 (0) + [13C]O[18O] 4.744e-08 4.752e-08 -7.324 -7.323 0.001 (0) + [13C]O3-2 3.232e-08 2.264e-08 -7.490 -7.645 -0.155 (0) + CaH[13C][18O]O2+ 2.290e-09 2.101e-09 -8.640 -8.678 -0.037 (0) + CaH[13C]O2[18O]+ 2.290e-09 2.101e-09 -8.640 -8.678 -0.037 (0) + CaH[13C]O[18O]O+ 2.290e-09 2.101e-09 -8.640 -8.678 -0.037 (0) + Ca[13C]O2[18O] 3.771e-10 3.778e-10 -9.423 -9.423 0.001 (0) + H[13C][18O]O[18O]- 2.164e-10 1.979e-10 -9.665 -9.703 -0.039 (0) + H[13C]O[18O]2- 2.164e-10 1.979e-10 -9.665 -9.703 -0.039 (0) + H[13C][18O]2O- 2.164e-10 1.979e-10 -9.665 -9.703 -0.039 (0) + [13C]O2[18O]-2 1.935e-10 1.355e-10 -9.713 -9.868 -0.155 (0) +[14C](-4) 3.242e-34 + [14C]H4 3.242e-34 3.248e-34 -33.489 -33.488 0.001 (0) +[14C](4) 1.523e-16 + H[14C]O3- 1.230e-16 1.126e-16 -15.910 -15.949 -0.039 (0) + [14C]O2 2.560e-17 2.564e-17 -16.592 -16.591 0.001 (0) + CaH[14C]O3+ 2.598e-18 2.383e-18 -17.585 -17.623 -0.037 (0) + H[14C][18O]O2- 2.455e-19 2.246e-19 -18.610 -18.649 -0.039 (0) + H[14C]O2[18O]- 2.455e-19 2.246e-19 -18.610 -18.649 -0.039 (0) + H[14C]O[18O]O- 2.455e-19 2.246e-19 -18.610 -18.649 -0.039 (0) + Ca[14C]O3 1.424e-19 1.427e-19 -18.846 -18.846 0.001 (0) + [14C]O[18O] 1.064e-19 1.066e-19 -18.973 -18.972 0.001 (0) + [14C]O3-2 7.306e-20 5.118e-20 -19.136 -19.291 -0.155 (0) + CaH[14C]O[18O]O+ 5.183e-21 4.755e-21 -20.285 -20.323 -0.037 (0) + CaH[14C]O2[18O]+ 5.183e-21 4.755e-21 -20.285 -20.323 -0.037 (0) + CaH[14C][18O]O2+ 5.183e-21 4.755e-21 -20.285 -20.323 -0.037 (0) + Ca[14C]O2[18O] 8.525e-22 8.539e-22 -21.069 -21.069 0.001 (0) + H[14C][18O]O[18O]- 4.897e-22 4.480e-22 -21.310 -21.349 -0.039 (0) + H[14C][18O]2O- 4.897e-22 4.480e-22 -21.310 -21.349 -0.039 (0) + H[14C]O[18O]2- 4.897e-22 4.480e-22 -21.310 -21.349 -0.039 (0) + [14C]O2[18O]-2 4.373e-22 3.063e-22 -21.359 -21.514 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.645e-17 - O[18O] 6.631e-17 6.642e-17 -16.178 -16.178 0.001 (0) - [18O]2 6.615e-20 6.626e-20 -19.179 -19.179 0.001 (0) + HCO[18O]O- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.837 -67.836 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.838 -70.837 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.31 -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] + [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 + [13C]H4(g) -18.98 -21.84 -2.86 [13C]H4 + [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.64 -1.79 [13C]O[18O] [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -133.95 -136.81 -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) -16.89 -19.18 -2.29 [18O]2 + [14C]H4(g) -30.63 -33.49 -2.86 [14C]H4 + [14C]O2(g) -15.12 -16.59 -1.47 [14C]O2 + [14C]O[18O](g) -17.50 -19.29 -1.79 [14C]O[18O] + [18O]2(g) -68.55 -70.84 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.15 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.94 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.65 -13.50 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.80 -8.10 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.59 -5.40 8.19 Ca[14C]O3 @@ -12560,14 +12771,14 @@ O(0) 3.337e-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) -120.36 -123.22 -2.86 CH4 + CH4(g) -17.04 -19.90 -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) -36.15 -39.30 -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) -10.89 -13.78 -2.89 O2 - O[18O](g) -13.59 -16.48 -2.89 O[18O] + O2(g) -62.54 -65.44 -2.89 O2 + O[18O](g) -65.24 -68.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12633,38 +12844,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.18e-17 1.18e-17 2.36e-14 - Ca[14C]O2[18O](s) 7.26e-20 7.26e-20 1.45e-16 - Ca[14C]O[18O]2(s) 1.49e-22 1.49e-22 2.98e-19 - Ca[14C][18O]3(s) 1.02e-25 1.01e-25 2.04e-22 + Ca[13C]O3(s) 5.68e-06 5.68e-06 1.14e-02 + Ca[13C]O2[18O](s) 3.49e-08 3.49e-08 6.99e-05 + Ca[13C]O[18O]2(s) 7.17e-11 7.17e-11 1.43e-07 + Ca[13C][18O]3(s) 4.91e-14 4.91e-14 9.82e-11 + Ca[14C]O3(s) 1.19e-17 1.19e-17 2.38e-14 + Ca[14C]O2[18O](s) 7.32e-20 7.32e-20 1.46e-16 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9898 permil - R(13C) 1.11599e-02 -1.8169 permil - R(14C) 2.38327e-14 2.0268 pmc - R(18O) H2O(l) 1.99519e-03 -4.9914 permil + R(18O) 1.99519e-03 -4.9902 permil + R(13C) 1.15133e-02 29.79 permil + R(14C) 2.40336e-14 2.0439 pmc + R(18O) H2O(l) 1.99519e-03 -4.9917 permil R(18O) OH- 1.92122e-03 -41.879 permil - R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9914 permil - R(13C) CO2(aq) 1.10800e-02 -8.9605 permil - R(14C) CO2(aq) 2.34925e-14 1.9979 pmc - R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9914 permil - R(13C) HCO3- 1.11764e-02 -0.33856 permil - R(14C) HCO3- 2.39030e-14 2.0328 pmc - R(18O) CO3-2 1.99519e-03 -4.9914 permil - R(13C) CO3-2 1.11604e-02 -1.7732 permil - R(14C) CO3-2 2.38345e-14 2.0269 pmc + R(18O) H3O+ 2.04133e-03 18.016 permil + R(13C) CO2(aq) 1.14309e-02 22.42 permil + R(14C) CO2(aq) 2.36906e-14 2.0147 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9917 permil + R(13C) HCO3- 1.15303e-02 31.315 permil + R(14C) HCO3- 2.41046e-14 2.0499 pmc + R(18O) CO3-2 1.99519e-03 -4.9917 permil + R(13C) CO3-2 1.15138e-02 29.835 permil + R(14C) CO3-2 2.40354e-14 2.044 pmc + R(13C) CH4(aq) 1.14309e-02 22.42 permil + R(14C) CH4(aq) 2.36906e-14 2.0147 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.11986e-02 1.6414 permil - R(14C) Calcite 2.39978e-14 2.0408 pmc + R(13C) Calcite 1.15531e-02 33.358 permil + R(14C) Calcite 2.41998e-14 2.058 pmc --------------------------------Isotope Alphas--------------------------------- @@ -12674,41 +12886,42 @@ 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 -2.2353e-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 -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 -1.4209e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6324e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.4393e-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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.838e-03 5.821e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.517e-05 6.498e-05 - [14C] 1.392e-16 1.388e-16 + [13C] 6.721e-05 6.702e-05 + [14C] 1.403e-16 1.399e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.123 Adjusted to redox equilibrium + pe = -1.927 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.838e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 47 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12720,128 +12933,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.496 -123.496 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 8.041e-20 + CH4 8.041e-20 8.055e-20 -19.095 -19.094 0.001 (0) +C(4) 5.838e-03 + HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.954e-04 9.971e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) + HCO[18O]O- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.485e-40 - H2 4.243e-40 4.250e-40 -39.372 -39.372 0.001 (0) -O(0) 4.609e-14 - O2 2.295e-14 2.299e-14 -13.639 -13.638 0.001 (0) - O[18O] 9.159e-17 9.174e-17 -16.038 -16.037 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.452 -125.451 0.001 (0) -[13C](4) 6.517e-05 - H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.125 -137.125 0.001 (0) -[14C](4) 1.392e-16 - H[14C]O3- 1.124e-16 1.029e-16 -15.949 -15.988 -0.039 (0) - [14C]O2 2.339e-17 2.343e-17 -16.631 -16.630 0.001 (0) - CaH[14C]O3+ 2.374e-18 2.178e-18 -17.625 -17.662 -0.037 (0) - H[14C][18O]O2- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) - H[14C]O[18O]O- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) - H[14C]O2[18O]- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) - Ca[14C]O3 1.301e-19 1.304e-19 -18.886 -18.885 0.001 (0) - [14C]O[18O] 9.728e-20 9.744e-20 -19.012 -19.011 0.001 (0) - [14C]O3-2 6.676e-20 4.677e-20 -19.175 -19.330 -0.155 (0) - CaH[14C]O2[18O]+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) - CaH[14C][18O]O2+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) - CaH[14C]O[18O]O+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) - Ca[14C]O2[18O] 7.790e-22 7.803e-22 -21.108 -21.108 0.001 (0) - H[14C][18O]O[18O]- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) - H[14C]O[18O]2- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) - H[14C][18O]2O- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) - [14C]O2[18O]-2 3.996e-22 2.800e-22 -21.398 -21.553 -0.155 (0) + CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.145e-06 1.050e-06 -5.941 -5.979 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.285e-08 6.295e-08 -7.202 -7.201 0.001 (0) + CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 1.069e-13 + H2 5.347e-14 5.356e-14 -13.272 -13.271 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.840 -65.839 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.239 -68.238 0.001 (0) +[13C](-4) 9.192e-22 + [13C]H4 9.192e-22 9.207e-22 -21.037 -21.036 0.001 (0) +[13C](4) 6.721e-05 + H[13C]O3- 5.421e-05 4.960e-05 -4.266 -4.305 -0.039 (0) + [13C]O2 1.138e-05 1.140e-05 -4.944 -4.943 0.001 (0) + CaH[13C]O3+ 1.145e-06 1.050e-06 -5.941 -5.979 -0.037 (0) + H[13C]O[18O]O- 1.082e-07 9.896e-08 -6.966 -7.005 -0.039 (0) + H[13C][18O]O2- 1.082e-07 9.896e-08 -6.966 -7.005 -0.039 (0) + H[13C]O2[18O]- 1.082e-07 9.896e-08 -6.966 -7.005 -0.039 (0) + Ca[13C]O3 6.285e-08 6.295e-08 -7.202 -7.201 0.001 (0) + [13C]O[18O] 4.732e-08 4.739e-08 -7.325 -7.324 0.001 (0) + [13C]O3-2 3.224e-08 2.259e-08 -7.492 -7.646 -0.155 (0) + CaH[13C]O2[18O]+ 2.284e-09 2.095e-09 -8.641 -8.679 -0.037 (0) + CaH[13C]O[18O]O+ 2.284e-09 2.095e-09 -8.641 -8.679 -0.037 (0) + CaH[13C][18O]O2+ 2.284e-09 2.095e-09 -8.641 -8.679 -0.037 (0) + Ca[13C]O2[18O] 3.762e-10 3.768e-10 -9.425 -9.424 0.001 (0) + H[13C][18O]O[18O]- 2.158e-10 1.974e-10 -9.666 -9.705 -0.039 (0) + H[13C]O[18O]2- 2.158e-10 1.974e-10 -9.666 -9.705 -0.039 (0) + H[13C][18O]2O- 2.158e-10 1.974e-10 -9.666 -9.705 -0.039 (0) + [13C]O2[18O]-2 1.930e-10 1.352e-10 -9.714 -9.869 -0.155 (0) +[14C](-4) 1.905e-33 + [14C]H4 1.905e-33 1.908e-33 -32.720 -32.719 0.001 (0) +[14C](4) 1.403e-16 + H[14C]O3- 1.133e-16 1.037e-16 -15.946 -15.984 -0.039 (0) + [14C]O2 2.358e-17 2.362e-17 -16.627 -16.627 0.001 (0) + CaH[14C]O3+ 2.393e-18 2.195e-18 -17.621 -17.658 -0.037 (0) + H[14C][18O]O2- 2.261e-19 2.069e-19 -18.646 -18.684 -0.039 (0) + H[14C]O2[18O]- 2.261e-19 2.069e-19 -18.646 -18.684 -0.039 (0) + H[14C]O[18O]O- 2.261e-19 2.069e-19 -18.646 -18.684 -0.039 (0) + Ca[14C]O3 1.312e-19 1.314e-19 -18.882 -18.881 0.001 (0) + [14C]O[18O] 9.806e-20 9.823e-20 -19.008 -19.008 0.001 (0) + [14C]O3-2 6.730e-20 4.715e-20 -19.172 -19.327 -0.155 (0) + CaH[14C]O[18O]O+ 4.775e-21 4.380e-21 -20.321 -20.358 -0.037 (0) + CaH[14C]O2[18O]+ 4.775e-21 4.380e-21 -20.321 -20.358 -0.037 (0) + CaH[14C][18O]O2+ 4.775e-21 4.380e-21 -20.321 -20.358 -0.037 (0) + Ca[14C]O2[18O] 7.853e-22 7.866e-22 -21.105 -21.104 0.001 (0) + H[14C][18O]2O- 4.512e-22 4.128e-22 -21.346 -21.384 -0.039 (0) + H[14C]O[18O]2- 4.512e-22 4.128e-22 -21.346 -21.384 -0.039 (0) + H[14C][18O]O[18O]- 4.512e-22 4.128e-22 -21.346 -21.384 -0.039 (0) + [14C]O2[18O]-2 4.028e-22 2.822e-22 -21.395 -21.549 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.177e-17 - O[18O] 9.159e-17 9.174e-17 -16.038 -16.037 0.001 (0) - [18O]2 9.137e-20 9.152e-20 -19.039 -19.039 0.001 (0) + HCO[18O]O- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.239 -68.238 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.240 -71.239 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) -122.59 -125.45 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.26 -137.12 -2.86 [14C]H4 + [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 + [13C]H4(g) -18.18 -21.04 -2.86 [13C]H4 + [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.64 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.52 -22.03 -1.50 [14C][18O]2 + [14C]H4(g) -29.86 -32.72 -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) -16.75 -19.04 -2.29 [18O]2 + [18O]2(g) -68.95 -71.24 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.69 -13.54 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.84 -8.14 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.63 -5.44 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.53 -10.84 7.69 Ca[14C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.94 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.69 -13.53 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.83 -8.13 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.62 -5.43 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.52 -10.83 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -16.23 -19.09 -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) -36.22 -39.37 -3.15 H2 + H2(g) -10.12 -13.27 -3.15 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) -62.95 -65.84 -2.89 O2 + O[18O](g) -65.65 -68.54 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12907,38 +13120,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.09e-17 1.09e-17 2.17e-14 - Ca[14C]O2[18O](s) 6.69e-20 6.69e-20 1.34e-16 - Ca[14C]O[18O]2(s) 1.37e-22 1.37e-22 2.75e-19 - Ca[14C][18O]3(s) 9.40e-26 9.30e-26 1.88e-22 + Ca[13C]O3(s) 5.66e-06 5.66e-06 1.13e-02 + Ca[13C]O2[18O](s) 3.49e-08 3.49e-08 6.97e-05 + Ca[13C]O[18O]2(s) 7.16e-11 7.16e-11 1.43e-07 + Ca[13C][18O]3(s) 4.90e-14 4.90e-14 9.79e-11 + Ca[14C]O3(s) 1.10e-17 1.10e-17 2.19e-14 + Ca[14C]O2[18O](s) 6.74e-20 6.74e-20 1.35e-16 + Ca[14C]O[18O]2(s) 1.38e-22 1.38e-22 2.77e-19 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9897 permil - R(13C) 1.11603e-02 -1.7832 permil - R(14C) 2.19553e-14 1.8671 pmc - R(18O) H2O(l) 1.99519e-03 -4.9912 permil - R(18O) OH- 1.92123e-03 -41.879 permil - R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9912 permil - R(13C) CO2(aq) 1.10804e-02 -8.927 permil - R(14C) CO2(aq) 2.16420e-14 1.8405 pmc - R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9912 permil - R(13C) HCO3- 1.11768e-02 -0.30483 permil - R(14C) HCO3- 2.20202e-14 1.8726 pmc - R(18O) CO3-2 1.99519e-03 -4.9912 permil - R(13C) CO3-2 1.11608e-02 -1.7395 permil - R(14C) CO3-2 2.19570e-14 1.8673 pmc + R(18O) 1.99519e-03 -4.99 permil + R(13C) 1.14859e-02 27.341 permil + R(14C) 2.21398e-14 1.8828 pmc + R(18O) H2O(l) 1.99519e-03 -4.9915 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(13C) CO2(aq) 1.14037e-02 19.989 permil + R(14C) CO2(aq) 2.18238e-14 1.8559 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9915 permil + R(13C) HCO3- 1.15029e-02 28.863 permil + R(14C) HCO3- 2.22052e-14 1.8884 pmc + R(18O) CO3-2 1.99519e-03 -4.9915 permil + R(13C) CO3-2 1.14864e-02 27.386 permil + R(14C) CO3-2 2.21415e-14 1.883 pmc + R(13C) CH4(aq) 1.14037e-02 19.989 permil + R(14C) CH4(aq) 2.18238e-14 1.8559 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.11989e-02 1.6752 permil - R(14C) Calcite 2.21075e-14 1.8801 pmc + R(13C) Calcite 1.15257e-02 30.901 permil + R(14C) Calcite 2.22932e-14 1.8959 pmc --------------------------------Isotope Alphas--------------------------------- @@ -12948,14 +13162,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-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 -1.658e-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 13C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8541e-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 @@ -12964,25 +13179,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.838e-03 5.821e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.517e-05 6.498e-05 - [14C] 1.282e-16 1.278e-16 + [13C] 6.705e-05 6.686e-05 + [14C] 1.293e-16 1.289e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.118 Adjusted to redox equilibrium + pe = -1.844 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.838e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 53 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12994,113 +13209,113 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.453 -123.453 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 1.748e-20 + CH4 1.748e-20 1.751e-20 -19.757 -19.757 0.001 (0) +C(4) 5.838e-03 + HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.955e-04 9.971e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) + HC[18O]O2- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.698e-40 - H2 4.349e-40 4.356e-40 -39.362 -39.361 0.001 (0) -O(0) 4.386e-14 - O2 2.184e-14 2.188e-14 -13.661 -13.660 0.001 (0) - O[18O] 8.715e-17 8.730e-17 -16.060 -16.059 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.409 -125.408 0.001 (0) -[13C](4) 6.517e-05 - H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.118 -137.117 0.001 (0) -[14C](4) 1.282e-16 - H[14C]O3- 1.036e-16 9.475e-17 -15.985 -16.023 -0.039 (0) - [14C]O2 2.155e-17 2.159e-17 -16.667 -16.666 0.001 (0) - CaH[14C]O3+ 2.187e-18 2.006e-18 -17.660 -17.698 -0.037 (0) - H[14C][18O]O2- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) - H[14C]O[18O]O- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) - H[14C]O2[18O]- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) - Ca[14C]O3 1.199e-19 1.201e-19 -18.921 -18.920 0.001 (0) - [14C]O[18O] 8.962e-20 8.976e-20 -19.048 -19.047 0.001 (0) - [14C]O3-2 6.150e-20 4.309e-20 -19.211 -19.366 -0.155 (0) - CaH[14C]O2[18O]+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) - CaH[14C][18O]O2+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) - CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) - Ca[14C]O2[18O] 7.176e-22 7.188e-22 -21.144 -21.143 0.001 (0) - H[14C]O[18O]2- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) - H[14C][18O]2O- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) - H[14C][18O]O[18O]- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) - [14C]O2[18O]-2 3.681e-22 2.579e-22 -21.434 -21.589 -0.155 (0) + CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.142e-06 1.048e-06 -5.942 -5.980 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.270e-08 6.280e-08 -7.203 -7.202 0.001 (0) + CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 7.302e-14 + H2 3.651e-14 3.657e-14 -13.438 -13.437 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.509 -65.508 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.908 -67.907 0.001 (0) +[13C](-4) 1.994e-22 + [13C]H4 1.994e-22 1.997e-22 -21.700 -21.700 0.001 (0) +[13C](4) 6.705e-05 + H[13C]O3- 5.409e-05 4.948e-05 -4.267 -4.306 -0.039 (0) + [13C]O2 1.135e-05 1.137e-05 -4.945 -4.944 0.001 (0) + CaH[13C]O3+ 1.142e-06 1.048e-06 -5.942 -5.980 -0.037 (0) + H[13C][18O]O2- 1.079e-07 9.872e-08 -6.967 -7.006 -0.039 (0) + H[13C]O2[18O]- 1.079e-07 9.872e-08 -6.967 -7.006 -0.039 (0) + H[13C]O[18O]O- 1.079e-07 9.872e-08 -6.967 -7.006 -0.039 (0) + Ca[13C]O3 6.270e-08 6.280e-08 -7.203 -7.202 0.001 (0) + [13C]O[18O] 4.721e-08 4.728e-08 -7.326 -7.325 0.001 (0) + [13C]O3-2 3.216e-08 2.253e-08 -7.493 -7.647 -0.155 (0) + CaH[13C]O[18O]O+ 2.279e-09 2.090e-09 -8.642 -8.680 -0.037 (0) + CaH[13C][18O]O2+ 2.279e-09 2.090e-09 -8.642 -8.680 -0.037 (0) + CaH[13C]O2[18O]+ 2.279e-09 2.090e-09 -8.642 -8.680 -0.037 (0) + Ca[13C]O2[18O] 3.753e-10 3.759e-10 -9.426 -9.425 0.001 (0) + H[13C][18O]O[18O]- 2.153e-10 1.970e-10 -9.667 -9.706 -0.039 (0) + H[13C]O[18O]2- 2.153e-10 1.970e-10 -9.667 -9.706 -0.039 (0) + H[13C][18O]2O- 2.153e-10 1.970e-10 -9.667 -9.706 -0.039 (0) + [13C]O2[18O]-2 1.925e-10 1.349e-10 -9.716 -9.870 -0.155 (0) +[14C](-4) 3.815e-34 + [14C]H4 3.815e-34 3.822e-34 -33.418 -33.418 0.001 (0) +[14C](4) 1.293e-16 + H[14C]O3- 1.044e-16 9.552e-17 -15.981 -16.020 -0.039 (0) + [14C]O2 2.172e-17 2.176e-17 -16.663 -16.662 0.001 (0) + CaH[14C]O3+ 2.205e-18 2.022e-18 -17.657 -17.694 -0.037 (0) + H[14C][18O]O2- 2.083e-19 1.906e-19 -18.681 -18.720 -0.039 (0) + H[14C]O2[18O]- 2.083e-19 1.906e-19 -18.681 -18.720 -0.039 (0) + H[14C]O[18O]O- 2.083e-19 1.906e-19 -18.681 -18.720 -0.039 (0) + Ca[14C]O3 1.209e-19 1.211e-19 -18.918 -18.917 0.001 (0) + [14C]O[18O] 9.034e-20 9.049e-20 -19.044 -19.043 0.001 (0) + [14C]O3-2 6.200e-20 4.343e-20 -19.208 -19.362 -0.155 (0) + CaH[14C]O[18O]O+ 4.399e-21 4.035e-21 -20.357 -20.394 -0.037 (0) + CaH[14C]O2[18O]+ 4.399e-21 4.035e-21 -20.357 -20.394 -0.037 (0) + CaH[14C][18O]O2+ 4.399e-21 4.035e-21 -20.357 -20.394 -0.037 (0) + Ca[14C]O2[18O] 7.234e-22 7.246e-22 -21.141 -21.140 0.001 (0) + H[14C]O[18O]2- 4.156e-22 3.802e-22 -21.381 -21.420 -0.039 (0) + H[14C][18O]O[18O]- 4.156e-22 3.802e-22 -21.381 -21.420 -0.039 (0) + H[14C][18O]2O- 4.156e-22 3.802e-22 -21.381 -21.420 -0.039 (0) + [14C]O2[18O]-2 3.711e-22 2.600e-22 -21.430 -21.585 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 8.733e-17 - O[18O] 8.715e-17 8.730e-17 -16.060 -16.059 0.001 (0) - [18O]2 8.694e-20 8.709e-20 -19.061 -19.060 0.001 (0) + HCO[18O]O- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.908 -67.907 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.909 -70.908 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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]O2(g) -3.49 -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) -134.26 -137.12 -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) -16.77 -19.06 -2.29 [18O]2 + [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 + [13C]H4(g) -18.84 -21.70 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.94 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.64 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.56 -22.06 -1.50 [14C][18O]2 + [14C]H4(g) -30.56 -33.42 -2.86 [14C]H4 + [14C]O2(g) -15.19 -16.66 -1.47 [14C]O2 + [14C]O[18O](g) -17.58 -19.36 -1.79 [14C]O[18O] + [18O]2(g) -68.62 -70.91 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.73 -13.57 8.15 Ca[14C][18O]3 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.72 -13.57 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.87 -8.17 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.66 -5.47 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.56 -10.87 7.69 Ca[14C]O[18O]2 @@ -13108,14 +13323,14 @@ O(0) 4.386e-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) -16.90 -19.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.21 -39.36 -3.15 H2 + H2(g) -10.29 -13.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.77 -13.66 -2.89 O2 - O[18O](g) -13.47 -16.36 -2.89 O[18O] + O2(g) -62.62 -65.51 -2.89 O2 + O[18O](g) -65.32 -68.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13139,6 +13354,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 54. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13181,38 +13402,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.00e-17 1.00e-17 2.00e-14 - Ca[14C]O2[18O](s) 6.16e-20 6.16e-20 1.23e-16 - Ca[14C]O[18O]2(s) 1.27e-22 1.27e-22 2.53e-19 - Ca[14C][18O]3(s) 8.66e-26 8.56e-26 1.73e-22 + Ca[13C]O3(s) 5.65e-06 5.65e-06 1.13e-02 + Ca[13C]O2[18O](s) 3.48e-08 3.48e-08 6.96e-05 + Ca[13C]O[18O]2(s) 7.14e-11 7.14e-11 1.43e-07 + Ca[13C][18O]3(s) 4.89e-14 4.89e-14 9.77e-11 + Ca[14C]O3(s) 1.01e-17 1.01e-17 2.02e-14 + Ca[14C]O2[18O](s) 6.21e-20 6.21e-20 1.24e-16 + Ca[14C]O[18O]2(s) 1.01e-27 9.09e-30 2.02e-24 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9896 permil - R(13C) 1.11606e-02 -1.7522 permil - R(14C) 2.02258e-14 1.72 pmc - R(18O) H2O(l) 1.99519e-03 -4.9911 permil - R(18O) OH- 1.92123e-03 -41.878 permil - R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9911 permil - R(13C) CO2(aq) 1.10807e-02 -8.8962 permil - R(14C) CO2(aq) 1.99372e-14 1.6955 pmc + R(18O) 1.99519e-03 -4.9899 permil + R(13C) 1.14607e-02 25.085 permil + R(14C) 2.03953e-14 1.7345 pmc + R(18O) H2O(l) 1.99519e-03 -4.9914 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(13C) CO2(aq) 1.13786e-02 17.749 permil + R(14C) CO2(aq) 2.01042e-14 1.7097 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9911 permil - R(13C) HCO3- 1.11771e-02 -0.27374 permil - R(14C) HCO3- 2.02856e-14 1.7251 pmc - R(18O) CO3-2 1.99519e-03 -4.9911 permil - R(13C) CO3-2 1.11611e-02 -1.7084 permil - R(14C) CO3-2 2.02274e-14 1.7202 pmc + R(18O) HCO3- 1.99519e-03 -4.9914 permil + R(13C) HCO3- 1.14776e-02 26.603 permil + R(14C) HCO3- 2.04556e-14 1.7396 pmc + R(18O) CO3-2 1.99519e-03 -4.9914 permil + R(13C) CO3-2 1.14612e-02 25.13 permil + R(14C) CO3-2 2.03969e-14 1.7346 pmc + R(13C) CH4(aq) 1.13786e-02 17.749 permil + R(14C) CH4(aq) 2.01042e-14 1.7097 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.11993e-02 1.7064 permil - R(14C) Calcite 2.03660e-14 1.732 pmc + R(13C) Calcite 1.15004e-02 28.636 permil + R(14C) Calcite 2.05364e-14 1.7465 pmc --------------------------------Isotope Alphas--------------------------------- @@ -13222,41 +13444,42 @@ 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 -2.273e-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 -1.7764e-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 -1.6369e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5068e-09 0 Alpha 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 -2.1205e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.838e-03 5.821e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.518e-05 6.499e-05 - [14C] 1.181e-16 1.178e-16 + [13C] 6.691e-05 6.671e-05 + [14C] 1.191e-16 1.187e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.099 Adjusted to redox equilibrium + pe = -1.239 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.838e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.553e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 114 (215 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13268,128 +13491,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.304 -123.303 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +C(-4) 2.503e-25 + CH4 2.503e-25 2.507e-25 -24.602 -24.601 0.001 (0) +C(4) 5.838e-03 + HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.955e-04 9.971e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) + HCO2[18O]- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.140e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.480e-40 - H2 4.740e-40 4.748e-40 -39.324 -39.324 0.001 (0) -O(0) 3.693e-14 - O2 1.839e-14 1.842e-14 -13.735 -13.735 0.001 (0) - O[18O] 7.338e-17 7.350e-17 -16.134 -16.134 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.259 -125.259 0.001 (0) -[13C](4) 6.518e-05 - H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.004 -137.004 0.001 (0) -[14C](4) 1.181e-16 - H[14C]O3- 9.541e-17 8.729e-17 -16.020 -16.059 -0.039 (0) - [14C]O2 1.985e-17 1.989e-17 -16.702 -16.701 0.001 (0) - CaH[14C]O3+ 2.015e-18 1.848e-18 -17.696 -17.733 -0.037 (0) - H[14C][18O]O2- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) - H[14C]O[18O]O- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) - H[14C]O2[18O]- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) - Ca[14C]O3 1.105e-19 1.106e-19 -18.957 -18.956 0.001 (0) - [14C]O[18O] 8.256e-20 8.269e-20 -19.083 -19.083 0.001 (0) - [14C]O3-2 5.666e-20 3.969e-20 -19.247 -19.401 -0.155 (0) - CaH[14C]O2[18O]+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) - CaH[14C][18O]O2+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) - CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) - Ca[14C]O2[18O] 6.611e-22 6.622e-22 -21.180 -21.179 0.001 (0) - H[14C][18O]2O- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) - H[14C][18O]O[18O]- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) - H[14C]O[18O]2- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) - [14C]O2[18O]-2 3.391e-22 2.376e-22 -21.470 -21.624 -0.155 (0) + CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.140e-06 1.045e-06 -5.943 -5.981 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.256e-08 6.267e-08 -7.204 -7.203 0.001 (0) + CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 4.492e-15 + H2 2.246e-15 2.250e-15 -14.649 -14.648 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.087 -63.086 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.486 -65.485 0.001 (0) +[13C](-4) 2.848e-27 + [13C]H4 2.848e-27 2.853e-27 -26.545 -26.545 0.001 (0) +[13C](4) 6.691e-05 + H[13C]O3- 5.397e-05 4.937e-05 -4.268 -4.307 -0.039 (0) + [13C]O2 1.133e-05 1.135e-05 -4.946 -4.945 0.001 (0) + CaH[13C]O3+ 1.140e-06 1.045e-06 -5.943 -5.981 -0.037 (0) + H[13C]O2[18O]- 1.077e-07 9.851e-08 -6.968 -7.007 -0.039 (0) + H[13C]O[18O]O- 1.077e-07 9.851e-08 -6.968 -7.007 -0.039 (0) + H[13C][18O]O2- 1.077e-07 9.851e-08 -6.968 -7.007 -0.039 (0) + Ca[13C]O3 6.256e-08 6.267e-08 -7.204 -7.203 0.001 (0) + [13C]O[18O] 4.710e-08 4.718e-08 -7.327 -7.326 0.001 (0) + [13C]O3-2 3.209e-08 2.248e-08 -7.494 -7.648 -0.155 (0) + CaH[13C][18O]O2+ 2.274e-09 2.086e-09 -8.643 -8.681 -0.037 (0) + CaH[13C]O2[18O]+ 2.274e-09 2.086e-09 -8.643 -8.681 -0.037 (0) + CaH[13C]O[18O]O+ 2.274e-09 2.086e-09 -8.643 -8.681 -0.037 (0) + Ca[13C]O2[18O] 3.745e-10 3.751e-10 -9.427 -9.426 0.001 (0) + H[13C][18O]O[18O]- 2.148e-10 1.965e-10 -9.668 -9.707 -0.039 (0) + H[13C]O[18O]2- 2.148e-10 1.965e-10 -9.668 -9.707 -0.039 (0) + H[13C][18O]2O- 2.148e-10 1.965e-10 -9.668 -9.707 -0.039 (0) + [13C]O2[18O]-2 1.921e-10 1.346e-10 -9.716 -9.871 -0.155 (0) +[14C](-4) 5.032e-39 + [14C]H4 5.032e-39 5.040e-39 -38.298 -38.298 0.001 (0) +[14C](4) 1.191e-16 + H[14C]O3- 9.618e-17 8.799e-17 -16.017 -16.056 -0.039 (0) + [14C]O2 2.001e-17 2.005e-17 -16.699 -16.698 0.001 (0) + CaH[14C]O3+ 2.031e-18 1.863e-18 -17.692 -17.730 -0.037 (0) + H[14C][18O]O2- 1.919e-19 1.756e-19 -18.717 -18.756 -0.039 (0) + H[14C]O2[18O]- 1.919e-19 1.756e-19 -18.717 -18.756 -0.039 (0) + H[14C]O[18O]O- 1.919e-19 1.756e-19 -18.717 -18.756 -0.039 (0) + Ca[14C]O3 1.113e-19 1.115e-19 -18.953 -18.953 0.001 (0) + [14C]O[18O] 8.322e-20 8.336e-20 -19.080 -19.079 0.001 (0) + [14C]O3-2 5.712e-20 4.001e-20 -19.243 -19.398 -0.155 (0) + CaH[14C]O[18O]O+ 4.052e-21 3.717e-21 -20.392 -20.430 -0.037 (0) + CaH[14C]O2[18O]+ 4.052e-21 3.717e-21 -20.392 -20.430 -0.037 (0) + CaH[14C][18O]O2+ 4.052e-21 3.717e-21 -20.392 -20.430 -0.037 (0) + Ca[14C]O2[18O] 6.665e-22 6.676e-22 -21.176 -21.176 0.001 (0) + H[14C][18O]O[18O]- 3.829e-22 3.503e-22 -21.417 -21.456 -0.039 (0) + H[14C][18O]2O- 3.829e-22 3.503e-22 -21.417 -21.456 -0.039 (0) + H[14C]O[18O]2- 3.829e-22 3.503e-22 -21.417 -21.456 -0.039 (0) + [14C]O2[18O]-2 3.419e-22 2.395e-22 -21.466 -21.621 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.353e-17 - O[18O] 7.338e-17 7.350e-17 -16.134 -16.134 0.001 (0) - [18O]2 7.321e-20 7.333e-20 -19.135 -19.135 0.001 (0) + HCO[18O]O- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -65.486 -65.485 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.487 -68.486 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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]O2(g) -3.49 -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) -134.14 -137.00 -2.86 [14C]H4 + [13C][18O]2(g) -8.84 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -23.68 -26.54 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.59 -22.10 -1.50 [14C][18O]2 + [14C]H4(g) -35.44 -38.30 -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) -16.84 -19.13 -2.29 [18O]2 + [18O]2(g) -66.20 -68.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.76 -13.61 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.91 -8.21 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.70 -5.51 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.60 -10.91 7.69 Ca[14C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.76 -13.60 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.91 -8.20 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.70 -5.50 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.59 -10.90 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -21.74 -24.60 -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) -11.50 -14.65 -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) -10.84 -13.73 -2.89 O2 - O[18O](g) -13.54 -16.43 -2.89 O[18O] + O2(g) -60.19 -63.09 -2.89 O2 + O[18O](g) -62.89 -65.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13455,38 +13678,38 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 9.22e-18 9.22e-18 1.84e-14 - Ca[14C]O2[18O](s) 5.68e-20 5.68e-20 1.14e-16 - Ca[14C]O[18O]2(s) 1.17e-22 1.17e-22 2.33e-19 - Ca[14C][18O]3(s) 7.97e-26 7.87e-26 1.59e-22 + Ca[13C]O3(s) 5.64e-06 5.64e-06 1.13e-02 + Ca[13C]O2[18O](s) 3.47e-08 3.47e-08 6.94e-05 + Ca[13C]O[18O]2(s) 7.13e-11 7.13e-11 1.43e-07 + Ca[13C][18O]3(s) 4.88e-14 4.88e-14 9.75e-11 + Ca[14C]O3(s) 9.29e-18 9.29e-18 1.86e-14 + Ca[14C]O2[18O](s) 5.72e-20 5.72e-20 1.14e-16 + Ca[14C]O[18O]2(s) 1.17e-22 1.17e-22 2.35e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9894 permil - R(13C) 1.11609e-02 -1.7236 permil - R(14C) 1.86326e-14 1.5846 pmc - R(18O) H2O(l) 1.99519e-03 -4.9909 permil - R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) 1.99519e-03 -4.9898 permil + R(13C) 1.14374e-02 23.006 permil + R(14C) 1.87883e-14 1.5978 pmc + R(18O) H2O(l) 1.99519e-03 -4.9913 permil + R(18O) OH- 1.92123e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9909 permil - R(13C) CO2(aq) 1.10811e-02 -8.8678 permil - R(14C) CO2(aq) 1.83667e-14 1.5619 pmc + R(18O) O2(aq) 1.99519e-03 -4.9913 permil + R(13C) CO2(aq) 1.13556e-02 15.684 permil + R(14C) CO2(aq) 1.85201e-14 1.575 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9909 permil - R(13C) HCO3- 1.11775e-02 -0.2451 permil - R(14C) HCO3- 1.86876e-14 1.5892 pmc - R(18O) CO3-2 1.99519e-03 -4.9909 permil - R(13C) CO3-2 1.11614e-02 -1.6798 permil - R(14C) CO3-2 1.86341e-14 1.5847 pmc + R(18O) HCO3- 1.99519e-03 -4.9913 permil + R(13C) HCO3- 1.14543e-02 24.521 permil + R(14C) HCO3- 1.88438e-14 1.6025 pmc + R(18O) CO3-2 1.99519e-03 -4.9913 permil + R(13C) CO3-2 1.14379e-02 23.05 permil + R(14C) CO3-2 1.87897e-14 1.5979 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.11996e-02 1.7351 permil - R(14C) Calcite 1.87617e-14 1.5955 pmc + R(13C) Calcite 1.14770e-02 26.55 permil + R(14C) Calcite 1.89185e-14 1.6089 pmc --------------------------------Isotope Alphas--------------------------------- @@ -13496,12 +13719,12 @@ 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 -2.2462e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.5913e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.522e-09 0 Alpha 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 @@ -13512,25 +13735,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.838e-03 5.821e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.518e-05 6.499e-05 - [14C] 1.088e-16 1.085e-16 + [13C] 6.677e-05 6.658e-05 + [14C] 1.097e-16 1.094e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.010 Adjusted to redox equilibrium + pe = 11.042 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.838e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 41 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13543,112 +13766,112 @@ 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 -122.590 -122.589 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + CH4 0.000e+00 0.000e+00 -122.850 -122.850 0.001 (0) +C(4) 5.838e-03 + HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.955e-04 9.972e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.929e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.140e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) + HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.430e-39 - H2 7.150e-40 7.162e-40 -39.146 -39.145 0.001 (0) -O(0) 1.623e-14 - O2 8.082e-15 8.095e-15 -14.092 -14.092 0.001 (0) - O[18O] 3.225e-17 3.230e-17 -16.491 -16.491 0.001 (0) + CaHCO3+ 9.929e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.137e-06 1.043e-06 -5.944 -5.982 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.244e-08 6.254e-08 -7.205 -7.204 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 1.231e-39 + H2 6.154e-40 6.164e-40 -39.211 -39.210 0.001 (0) +O(0) 2.190e-14 + O2 1.091e-14 1.093e-14 -13.962 -13.962 0.001 (0) + O[18O] 4.353e-17 4.360e-17 -16.361 -16.361 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.545 -124.544 0.001 (0) -[13C](4) 6.518e-05 - H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -124.795 -124.794 0.001 (0) +[13C](4) 6.677e-05 + H[13C]O3- 5.386e-05 4.927e-05 -4.269 -4.307 -0.039 (0) + [13C]O2 1.130e-05 1.132e-05 -4.947 -4.946 0.001 (0) + CaH[13C]O3+ 1.137e-06 1.043e-06 -5.944 -5.982 -0.037 (0) + H[13C]O[18O]O- 1.075e-07 9.831e-08 -6.969 -7.007 -0.039 (0) + H[13C][18O]O2- 1.075e-07 9.831e-08 -6.969 -7.007 -0.039 (0) + H[13C]O2[18O]- 1.075e-07 9.831e-08 -6.969 -7.007 -0.039 (0) + Ca[13C]O3 6.244e-08 6.254e-08 -7.205 -7.204 0.001 (0) + [13C]O[18O] 4.701e-08 4.709e-08 -7.328 -7.327 0.001 (0) + [13C]O3-2 3.203e-08 2.244e-08 -7.494 -7.649 -0.155 (0) + CaH[13C]O2[18O]+ 2.269e-09 2.082e-09 -8.644 -8.682 -0.037 (0) + CaH[13C]O[18O]O+ 2.269e-09 2.082e-09 -8.644 -8.682 -0.037 (0) + CaH[13C][18O]O2+ 2.269e-09 2.082e-09 -8.644 -8.682 -0.037 (0) + Ca[13C]O2[18O] 3.737e-10 3.744e-10 -9.427 -9.427 0.001 (0) + H[13C][18O]O[18O]- 2.144e-10 1.962e-10 -9.669 -9.707 -0.039 (0) + H[13C]O[18O]2- 2.144e-10 1.962e-10 -9.669 -9.707 -0.039 (0) + H[13C][18O]2O- 2.144e-10 1.962e-10 -9.669 -9.707 -0.039 (0) + [13C]O2[18O]-2 1.917e-10 1.343e-10 -9.717 -9.872 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.326 -136.325 0.001 (0) -[14C](4) 1.088e-16 - H[14C]O3- 8.790e-17 8.041e-17 -16.056 -16.095 -0.039 (0) - [14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0) - CaH[14C]O3+ 1.856e-18 1.703e-18 -17.731 -17.769 -0.037 (0) - H[14C][18O]O2- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) - H[14C]O[18O]O- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) - H[14C]O2[18O]- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) - Ca[14C]O3 1.018e-19 1.019e-19 -18.992 -18.992 0.001 (0) - [14C]O[18O] 7.605e-20 7.618e-20 -19.119 -19.118 0.001 (0) - [14C]O3-2 5.220e-20 3.657e-20 -19.282 -19.437 -0.155 (0) - CaH[14C]O2[18O]+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) - CaH[14C][18O]O2+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) - CaH[14C]O[18O]O+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) - Ca[14C]O2[18O] 6.090e-22 6.100e-22 -21.215 -21.215 0.001 (0) - H[14C][18O]O[18O]- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) - H[14C]O[18O]2- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) - H[14C][18O]2O- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) - [14C]O2[18O]-2 3.124e-22 2.189e-22 -21.505 -21.660 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -136.583 -136.582 0.001 (0) +[14C](4) 1.097e-16 + H[14C]O3- 8.861e-17 8.106e-17 -16.053 -16.091 -0.039 (0) + [14C]O2 1.844e-17 1.847e-17 -16.734 -16.734 0.001 (0) + CaH[14C]O3+ 1.871e-18 1.716e-18 -17.728 -17.765 -0.037 (0) + H[14C][18O]O2- 1.768e-19 1.617e-19 -18.753 -18.791 -0.039 (0) + H[14C]O2[18O]- 1.768e-19 1.617e-19 -18.753 -18.791 -0.039 (0) + H[14C]O[18O]O- 1.768e-19 1.617e-19 -18.753 -18.791 -0.039 (0) + Ca[14C]O3 1.026e-19 1.027e-19 -18.989 -18.988 0.001 (0) + [14C]O[18O] 7.667e-20 7.679e-20 -19.115 -19.115 0.001 (0) + [14C]O3-2 5.262e-20 3.686e-20 -19.279 -19.433 -0.155 (0) + CaH[14C]O[18O]O+ 3.733e-21 3.425e-21 -20.428 -20.465 -0.037 (0) + CaH[14C]O2[18O]+ 3.733e-21 3.425e-21 -20.428 -20.465 -0.037 (0) + CaH[14C][18O]O2+ 3.733e-21 3.425e-21 -20.428 -20.465 -0.037 (0) + Ca[14C]O2[18O] 6.140e-22 6.150e-22 -21.212 -21.211 0.001 (0) + H[14C][18O]2O- 3.527e-22 3.227e-22 -21.453 -21.491 -0.039 (0) + H[14C]O[18O]2- 3.527e-22 3.227e-22 -21.453 -21.491 -0.039 (0) + H[14C][18O]O[18O]- 3.527e-22 3.227e-22 -21.453 -21.491 -0.039 (0) + [14C]O2[18O]-2 3.150e-22 2.206e-22 -21.502 -21.656 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.231e-17 - O[18O] 3.225e-17 3.230e-17 -16.491 -16.491 0.001 (0) - [18O]2 3.217e-20 3.222e-20 -19.493 -19.492 0.001 (0) + HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.146e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 4.362e-17 + O[18O] 4.353e-17 4.360e-17 -16.361 -16.361 0.001 (0) + [18O]2 4.342e-20 4.350e-20 -19.362 -19.362 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.68 -124.54 -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) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -133.47 -136.33 -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) -17.20 -19.49 -2.29 [18O]2 + [13C][18O]2(g) -8.84 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -121.93 -124.79 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.63 -22.13 -1.50 [14C][18O]2 + [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 + [14C]O2(g) -15.26 -16.73 -1.47 [14C]O2 + [14C]O[18O](g) -17.65 -19.43 -1.79 [14C]O[18O] + [18O]2(g) -17.07 -19.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.80 -13.64 8.15 Ca[14C][18O]3 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.79 -13.64 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.94 -8.24 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.73 -5.54 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.63 -10.94 7.69 Ca[14C]O[18O]2 @@ -13656,14 +13879,14 @@ O(0) 1.623e-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) -119.73 -122.59 -2.86 CH4 + CH4(g) -119.99 -122.85 -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) -35.99 -39.14 -3.15 H2 + H2(g) -36.06 -39.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.20 -14.09 -2.89 O2 - O[18O](g) -13.90 -16.79 -2.89 O[18O] + O2(g) -11.07 -13.96 -2.89 O2 + O[18O](g) -13.77 -16.66 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13687,6 +13910,18 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-14 ... + Using solution 1. Solution after simulation 56. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13729,39 +13964,38 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 8.49e-18 8.49e-18 1.70e-14 - Ca[14C]O2[18O](s) 5.23e-20 5.23e-20 1.05e-16 - Ca[14C]O[18O]2(s) 1.07e-22 1.07e-22 2.15e-19 - Ca[14C][18O]3(s) 7.35e-26 7.25e-26 1.47e-22 + Ca[13C]O3(s) 5.63e-06 5.63e-06 1.13e-02 + Ca[13C]O2[18O](s) 3.47e-08 3.47e-08 6.93e-05 + Ca[13C]O[18O]2(s) 7.11e-11 7.11e-11 1.42e-07 + Ca[13C][18O]3(s) 4.87e-14 4.87e-14 9.73e-11 + Ca[14C]O3(s) 8.56e-18 8.56e-18 1.71e-14 + Ca[14C]O2[18O](s) 5.27e-20 5.27e-20 1.05e-16 + Ca[14C]O[18O]2(s) 1.08e-22 1.08e-22 2.16e-19 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9893 permil - R(13C) 1.11612e-02 -1.6972 permil - R(14C) 1.71649e-14 1.4597 pmc - R(18O) H2O(l) 1.99519e-03 -4.9908 permil + R(18O) 1.99519e-03 -4.9896 permil + R(13C) 1.14160e-02 21.09 permil + R(14C) 1.73079e-14 1.4719 pmc + R(18O) H2O(l) 1.99519e-03 -4.9911 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(13C) CO2(aq) 1.10813e-02 -8.8417 permil - R(14C) CO2(aq) 1.69199e-14 1.4389 pmc + R(18O) O2(aq) 1.99519e-03 -4.9911 permil + R(13C) CO2(aq) 1.13343e-02 13.782 permil + R(14C) CO2(aq) 1.70609e-14 1.4509 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9908 permil - R(13C) HCO3- 1.11778e-02 -0.2187 permil - R(14C) HCO3- 1.72156e-14 1.4641 pmc - R(18O) CO3-2 1.99519e-03 -4.9908 permil - R(13C) CO3-2 1.11617e-02 -1.6535 permil - R(14C) CO3-2 1.71662e-14 1.4599 pmc - R(13C) CH4(aq) 1.10813e-02 -8.8417 permil - R(14C) CH4(aq) 1.69199e-14 1.4389 pmc - R(18O) Calcite 2.05263e-03 23.656 permil - R(13C) Calcite 1.11999e-02 1.7615 permil - R(14C) Calcite 1.72838e-14 1.4699 pmc + R(18O) HCO3- 1.99519e-03 -4.9911 permil + R(13C) HCO3- 1.14329e-02 22.602 permil + R(14C) HCO3- 1.73591e-14 1.4763 pmc + R(18O) CO3-2 1.99519e-03 -4.9911 permil + R(13C) CO3-2 1.14165e-02 21.134 permil + R(14C) CO3-2 1.73093e-14 1.472 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.14555e-02 24.627 permil + R(14C) Calcite 1.74279e-14 1.4821 pmc --------------------------------Isotope Alphas--------------------------------- @@ -13771,15 +14005,14 @@ 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 -2.2441e-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 -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 -1.6274e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6563e-09 0 Alpha 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 1.7319e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.1538e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13788,25 +14021,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.838e-03 5.821e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.518e-05 6.499e-05 - [14C] 1.002e-16 9.995e-17 + [13C] 6.665e-05 6.646e-05 + [14C] 1.010e-16 1.008e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.695 Adjusted to redox equilibrium + pe = 10.995 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.838e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.554e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 41 + Iterations = 142 (444 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13818,128 +14051,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.115e-21 - CH4 1.115e-21 1.117e-21 -20.953 -20.952 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.471 -122.470 0.001 (0) +C(4) 5.838e-03 + HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.955e-04 9.972e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.669e-14 - H2 1.835e-14 1.838e-14 -13.736 -13.736 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.911 -64.910 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.310 -67.309 0.001 (0) -[13C](-4) 1.236e-23 - [13C]H4 1.236e-23 1.238e-23 -22.908 -22.907 0.001 (0) -[13C](4) 6.518e-05 - H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.887e-35 - [14C]H4 1.887e-35 1.890e-35 -34.724 -34.724 0.001 (0) -[14C](4) 1.002e-16 - H[14C]O3- 8.097e-17 7.408e-17 -16.092 -16.130 -0.039 (0) - [14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0) - CaH[14C]O3+ 1.710e-18 1.569e-18 -17.767 -17.805 -0.037 (0) - H[14C][18O]O2- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) - H[14C]O[18O]O- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) - H[14C]O2[18O]- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) - Ca[14C]O3 9.374e-20 9.389e-20 -19.028 -19.027 0.001 (0) - [14C]O[18O] 7.006e-20 7.018e-20 -19.155 -19.154 0.001 (0) - [14C]O3-2 4.808e-20 3.369e-20 -19.318 -19.473 -0.155 (0) - CaH[14C]O2[18O]+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) - CaH[14C][18O]O2+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) - CaH[14C]O[18O]O+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) - Ca[14C]O2[18O] 5.611e-22 5.620e-22 -21.251 -21.250 0.001 (0) - H[14C]O[18O]2- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) - H[14C][18O]2O- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) - H[14C][18O]O[18O]- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) - [14C]O2[18O]-2 2.878e-22 2.016e-22 -21.541 -21.695 -0.155 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.135e-06 1.041e-06 -5.945 -5.982 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.232e-08 6.243e-08 -7.205 -7.205 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 1.532e-39 + H2 7.658e-40 7.671e-40 -39.116 -39.115 0.001 (0) +O(0) 1.414e-14 + O2 7.044e-15 7.056e-15 -14.152 -14.151 0.001 (0) + O[18O] 2.811e-17 2.815e-17 -16.551 -16.550 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.416 -124.415 0.001 (0) +[13C](4) 6.665e-05 + H[13C]O3- 5.376e-05 4.918e-05 -4.270 -4.308 -0.039 (0) + [13C]O2 1.128e-05 1.130e-05 -4.948 -4.947 0.001 (0) + CaH[13C]O3+ 1.135e-06 1.041e-06 -5.945 -5.982 -0.037 (0) + H[13C][18O]O2- 1.073e-07 9.813e-08 -6.970 -7.008 -0.039 (0) + H[13C]O2[18O]- 1.073e-07 9.813e-08 -6.970 -7.008 -0.039 (0) + H[13C]O[18O]O- 1.073e-07 9.813e-08 -6.970 -7.008 -0.039 (0) + Ca[13C]O3 6.232e-08 6.243e-08 -7.205 -7.205 0.001 (0) + [13C]O[18O] 4.692e-08 4.700e-08 -7.329 -7.328 0.001 (0) + [13C]O3-2 3.197e-08 2.240e-08 -7.495 -7.650 -0.155 (0) + CaH[13C]O[18O]O+ 2.265e-09 2.078e-09 -8.645 -8.682 -0.037 (0) + CaH[13C][18O]O2+ 2.265e-09 2.078e-09 -8.645 -8.682 -0.037 (0) + CaH[13C]O2[18O]+ 2.265e-09 2.078e-09 -8.645 -8.682 -0.037 (0) + Ca[13C]O2[18O] 3.730e-10 3.737e-10 -9.428 -9.428 0.001 (0) + H[13C][18O]O[18O]- 2.140e-10 1.958e-10 -9.670 -9.708 -0.039 (0) + H[13C]O[18O]2- 2.140e-10 1.958e-10 -9.670 -9.708 -0.039 (0) + H[13C][18O]2O- 2.140e-10 1.958e-10 -9.670 -9.708 -0.039 (0) + [13C]O2[18O]-2 1.914e-10 1.341e-10 -9.718 -9.873 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.238 -136.238 0.001 (0) +[14C](4) 1.010e-16 + H[14C]O3- 8.163e-17 7.468e-17 -16.088 -16.127 -0.039 (0) + [14C]O2 1.698e-17 1.701e-17 -16.770 -16.769 0.001 (0) + CaH[14C]O3+ 1.724e-18 1.581e-18 -17.764 -17.801 -0.037 (0) + H[14C][18O]O2- 1.629e-19 1.490e-19 -18.788 -18.827 -0.039 (0) + H[14C]O2[18O]- 1.629e-19 1.490e-19 -18.788 -18.827 -0.039 (0) + H[14C]O[18O]O- 1.629e-19 1.490e-19 -18.788 -18.827 -0.039 (0) + Ca[14C]O3 9.449e-20 9.465e-20 -19.025 -19.024 0.001 (0) + [14C]O[18O] 7.063e-20 7.074e-20 -19.151 -19.150 0.001 (0) + [14C]O3-2 4.847e-20 3.396e-20 -19.314 -19.469 -0.155 (0) + CaH[14C]O[18O]O+ 3.439e-21 3.155e-21 -20.464 -20.501 -0.037 (0) + CaH[14C]O2[18O]+ 3.439e-21 3.155e-21 -20.464 -20.501 -0.037 (0) + CaH[14C][18O]O2+ 3.439e-21 3.155e-21 -20.464 -20.501 -0.037 (0) + Ca[14C]O2[18O] 5.656e-22 5.665e-22 -21.247 -21.247 0.001 (0) + H[14C]O[18O]2- 3.249e-22 2.973e-22 -21.488 -21.527 -0.039 (0) + H[14C][18O]O[18O]- 3.249e-22 2.973e-22 -21.488 -21.527 -0.039 (0) + H[14C][18O]2O- 3.249e-22 2.973e-22 -21.488 -21.527 -0.039 (0) + [14C]O2[18O]-2 2.901e-22 2.033e-22 -21.537 -21.692 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.310 -67.309 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.311 -70.310 0.001 (0) + HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) +[18O](0) 2.816e-17 + O[18O] 2.811e-17 2.815e-17 -16.551 -16.550 0.001 (0) + [18O]2 2.804e-20 2.809e-20 -19.552 -19.551 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.05 -22.91 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.84 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -121.56 -124.42 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -31.86 -34.72 -2.86 [14C]H4 + [14C]H4(g) -133.38 -136.24 -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) -68.02 -70.31 -2.29 [18O]2 + [14C]O[18O](g) -17.68 -19.47 -1.79 [14C]O[18O] + [18O]2(g) -17.26 -19.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.83 -13.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.98 -8.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.77 -5.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.67 -10.98 7.69 Ca[14C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.83 -13.67 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.98 -8.27 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.77 -5.57 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.66 -10.97 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.09 -20.95 -2.86 CH4 + CH4(g) -119.61 -122.47 -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) -10.59 -13.74 -3.15 H2 + H2(g) -35.97 -39.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.02 -64.91 -2.89 O2 - O[18O](g) -64.72 -67.61 -2.89 O[18O] + O2(g) -11.26 -14.15 -2.89 O2 + O[18O](g) -13.96 -16.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14005,39 +14238,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 7.82e-18 7.82e-18 1.56e-14 - Ca[14C]O2[18O](s) 4.82e-20 4.82e-20 9.64e-17 - Ca[14C]O[18O]2(s) 9.89e-23 9.89e-23 1.98e-19 - Ca[14C][18O]3(s) 6.77e-26 6.67e-26 1.35e-22 + Ca[13C]O3(s) 5.62e-06 5.62e-06 1.12e-02 + Ca[13C]O2[18O](s) 3.46e-08 3.46e-08 6.92e-05 + Ca[13C]O[18O]2(s) 7.10e-11 7.10e-11 1.42e-07 + Ca[13C][18O]3(s) 4.86e-14 4.86e-14 9.72e-11 + Ca[14C]O3(s) 7.89e-18 7.89e-18 1.58e-14 + Ca[14C]O2[18O](s) 4.86e-20 4.86e-20 9.71e-17 + Ca[14C]O[18O]2(s) 9.97e-23 9.97e-23 1.99e-19 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9891 permil - R(13C) 1.11615e-02 -1.6729 permil - R(14C) 1.58128e-14 1.3448 pmc - R(18O) H2O(l) 1.99519e-03 -4.9907 permil + R(18O) 1.99520e-03 -4.9895 permil + R(13C) 1.13963e-02 19.324 permil + R(14C) 1.59442e-14 1.3559 pmc + R(18O) H2O(l) 1.99519e-03 -4.991 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(13C) CO2(aq) 1.10816e-02 -8.8175 permil - R(14C) CO2(aq) 1.55871e-14 1.3256 pmc + R(13C) CO2(aq) 1.13147e-02 12.03 permil + R(14C) CO2(aq) 1.57167e-14 1.3366 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9907 permil - R(13C) HCO3- 1.11780e-02 -0.19438 permil - R(14C) HCO3- 1.58595e-14 1.3487 pmc - R(18O) CO3-2 1.99519e-03 -4.9907 permil - R(13C) CO3-2 1.11620e-02 -1.6292 permil - R(14C) CO3-2 1.58140e-14 1.3449 pmc - R(13C) CH4(aq) 1.10816e-02 -8.8175 permil - R(14C) CH4(aq) 1.55871e-14 1.3256 pmc - R(18O) Calcite 2.05263e-03 23.656 permil - R(13C) Calcite 1.12002e-02 1.7859 permil - R(14C) Calcite 1.59224e-14 1.3541 pmc + R(18O) HCO3- 1.99519e-03 -4.991 permil + R(13C) HCO3- 1.14131e-02 20.834 permil + R(14C) HCO3- 1.59913e-14 1.3599 pmc + R(18O) CO3-2 1.99519e-03 -4.991 permil + R(13C) CO3-2 1.13968e-02 19.369 permil + R(14C) CO3-2 1.59455e-14 1.356 pmc + R(13C) CH4(aq) 1.13147e-02 12.03 permil + R(14C) CH4(aq) 1.57167e-14 1.3366 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.14357e-02 22.856 permil + R(14C) Calcite 1.60547e-14 1.3653 pmc --------------------------------Isotope Alphas--------------------------------- @@ -14048,14 +14281,14 @@ 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 -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 -1.5953e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6398e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.4425e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.3283e-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 @@ -14064,25 +14297,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.838e-03 5.821e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.518e-05 6.499e-05 - [14C] 9.234e-17 9.207e-17 + [13C] 6.654e-05 6.634e-05 + [14C] 9.309e-17 9.282e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.840 Adjusted to redox equilibrium + pe = -1.616 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.838e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.553e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 61 + Iterations = 78 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14094,128 +14327,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.613e-20 - CH4 1.613e-20 1.615e-20 -19.792 -19.792 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) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) +C(-4) 2.626e-22 + CH4 2.626e-22 2.631e-22 -21.581 -21.580 0.001 (0) +C(4) 5.838e-03 + HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.956e-04 9.972e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.156e-14 - H2 3.578e-14 3.584e-14 -13.446 -13.446 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.133e-06 1.040e-06 -5.946 -5.983 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.222e-08 6.232e-08 -7.206 -7.205 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 2.556e-14 + H2 1.278e-14 1.280e-14 -13.893 -13.893 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.491 -65.490 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.890 -67.889 0.001 (0) -[13C](-4) 1.787e-22 - [13C]H4 1.787e-22 1.790e-22 -21.748 -21.747 0.001 (0) -[13C](4) 6.518e-05 - H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.514e-34 - [14C]H4 2.514e-34 2.518e-34 -33.600 -33.599 0.001 (0) -[14C](4) 9.234e-17 - H[14C]O3- 7.459e-17 6.824e-17 -16.127 -16.166 -0.039 (0) - [14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0) - CaH[14C]O3+ 1.575e-18 1.445e-18 -17.803 -17.840 -0.037 (0) - H[14C][18O]O2- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) - H[14C]O[18O]O- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) - H[14C]O2[18O]- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) - Ca[14C]O3 8.635e-20 8.649e-20 -19.064 -19.063 0.001 (0) - [14C]O[18O] 6.454e-20 6.465e-20 -19.190 -19.189 0.001 (0) - [14C]O3-2 4.430e-20 3.103e-20 -19.354 -19.508 -0.155 (0) - CaH[14C]O2[18O]+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) - CaH[14C][18O]O2+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) - CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) - Ca[14C]O2[18O] 5.169e-22 5.177e-22 -21.287 -21.286 0.001 (0) - H[14C][18O]2O- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) - H[14C][18O]O[18O]- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) - H[14C]O[18O]2- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) - [14C]O2[18O]-2 2.651e-22 1.857e-22 -21.577 -21.731 -0.155 (0) + O2 0.000e+00 0.000e+00 -64.597 -64.596 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.996 -66.995 0.001 (0) +[13C](-4) 2.972e-24 + [13C]H4 2.972e-24 2.977e-24 -23.527 -23.526 0.001 (0) +[13C](4) 6.654e-05 + H[13C]O3- 5.367e-05 4.910e-05 -4.270 -4.309 -0.039 (0) + [13C]O2 1.126e-05 1.128e-05 -4.948 -4.948 0.001 (0) + CaH[13C]O3+ 1.133e-06 1.040e-06 -5.946 -5.983 -0.037 (0) + H[13C]O2[18O]- 1.071e-07 9.796e-08 -6.970 -7.009 -0.039 (0) + H[13C]O[18O]O- 1.071e-07 9.796e-08 -6.970 -7.009 -0.039 (0) + H[13C][18O]O2- 1.071e-07 9.796e-08 -6.970 -7.009 -0.039 (0) + Ca[13C]O3 6.222e-08 6.232e-08 -7.206 -7.205 0.001 (0) + [13C]O[18O] 4.684e-08 4.692e-08 -7.329 -7.329 0.001 (0) + [13C]O3-2 3.192e-08 2.236e-08 -7.496 -7.651 -0.155 (0) + CaH[13C][18O]O2+ 2.261e-09 2.074e-09 -8.646 -8.683 -0.037 (0) + CaH[13C]O2[18O]+ 2.261e-09 2.074e-09 -8.646 -8.683 -0.037 (0) + CaH[13C]O[18O]O+ 2.261e-09 2.074e-09 -8.646 -8.683 -0.037 (0) + Ca[13C]O2[18O] 3.724e-10 3.730e-10 -9.429 -9.428 0.001 (0) + H[13C][18O]O[18O]- 2.136e-10 1.955e-10 -9.670 -9.709 -0.039 (0) + H[13C]O[18O]2- 2.136e-10 1.955e-10 -9.670 -9.709 -0.039 (0) + H[13C][18O]2O- 2.136e-10 1.955e-10 -9.670 -9.709 -0.039 (0) + [13C]O2[18O]-2 1.910e-10 1.338e-10 -9.719 -9.873 -0.155 (0) +[14C](-4) 4.128e-36 + [14C]H4 4.128e-36 4.135e-36 -35.384 -35.384 0.001 (0) +[14C](4) 9.309e-17 + H[14C]O3- 7.520e-17 6.880e-17 -16.124 -16.162 -0.039 (0) + [14C]O2 1.565e-17 1.567e-17 -16.806 -16.805 0.001 (0) + CaH[14C]O3+ 1.588e-18 1.457e-18 -17.799 -17.837 -0.037 (0) + H[14C][18O]O2- 1.500e-19 1.373e-19 -18.824 -18.862 -0.039 (0) + H[14C]O2[18O]- 1.500e-19 1.373e-19 -18.824 -18.862 -0.039 (0) + H[14C]O[18O]O- 1.500e-19 1.373e-19 -18.824 -18.862 -0.039 (0) + Ca[14C]O3 8.705e-20 8.719e-20 -19.060 -19.060 0.001 (0) + [14C]O[18O] 6.506e-20 6.517e-20 -19.187 -19.186 0.001 (0) + [14C]O3-2 4.466e-20 3.128e-20 -19.350 -19.505 -0.155 (0) + CaH[14C]O[18O]O+ 3.168e-21 2.906e-21 -20.499 -20.537 -0.037 (0) + CaH[14C]O2[18O]+ 3.168e-21 2.906e-21 -20.499 -20.537 -0.037 (0) + CaH[14C][18O]O2+ 3.168e-21 2.906e-21 -20.499 -20.537 -0.037 (0) + Ca[14C]O2[18O] 5.210e-22 5.219e-22 -21.283 -21.282 0.001 (0) + H[14C][18O]O[18O]- 2.993e-22 2.739e-22 -21.524 -21.562 -0.039 (0) + H[14C][18O]2O- 2.993e-22 2.739e-22 -21.524 -21.562 -0.039 (0) + H[14C]O[18O]2- 2.993e-22 2.739e-22 -21.524 -21.562 -0.039 (0) + [14C]O2[18O]-2 2.673e-22 1.872e-22 -21.573 -21.728 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.890 -67.889 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.891 -70.890 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.996 -66.995 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.997 -69.996 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) -18.89 -21.75 -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) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -30.74 -33.60 -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) -68.60 -70.89 -2.29 [18O]2 + [13C][18O]2(g) -8.84 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -20.67 -23.53 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.70 -22.20 -1.50 [14C][18O]2 + [14C]H4(g) -32.52 -35.38 -2.86 [14C]H4 + [14C]O2(g) -15.34 -16.80 -1.47 [14C]O2 + [14C]O[18O](g) -17.72 -19.50 -1.79 [14C]O[18O] + [18O]2(g) -67.71 -70.00 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.87 -13.71 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.02 -8.31 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.81 -5.61 8.19 Ca[14C]O3 + Ca[14C]O2[18O](s) -16.01 -8.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.80 -5.61 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.70 -11.01 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.93 -19.79 -2.86 CH4 + CH4(g) -18.72 -21.58 -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) -10.30 -13.45 -3.15 H2 + H2(g) -10.74 -13.89 -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) -62.60 -65.49 -2.89 O2 - O[18O](g) -65.30 -68.19 -2.89 O[18O] + O2(g) -61.70 -64.60 -2.89 O2 + O[18O](g) -64.40 -67.30 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14239,6 +14472,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 58. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -14281,39 +14520,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 7.21e-18 7.21e-18 1.44e-14 - Ca[14C]O2[18O](s) 4.44e-20 4.44e-20 8.88e-17 - Ca[14C]O[18O]2(s) 9.11e-23 9.11e-23 1.82e-19 - Ca[14C][18O]3(s) 6.23e-26 6.13e-26 1.25e-22 + Ca[13C]O3(s) 5.61e-06 5.61e-06 1.12e-02 + Ca[13C]O2[18O](s) 3.45e-08 3.45e-08 6.91e-05 + Ca[13C]O[18O]2(s) 7.09e-11 7.09e-11 1.42e-07 + Ca[13C][18O]3(s) 4.85e-14 4.85e-14 9.70e-11 + Ca[14C]O3(s) 7.27e-18 7.27e-18 1.45e-14 + Ca[14C]O2[18O](s) 4.47e-20 4.47e-20 8.95e-17 + Ca[14C]O[18O]2(s) 9.18e-23 9.18e-23 1.84e-19 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.989 permil - R(13C) 1.11617e-02 -1.6506 permil - R(14C) 1.45672e-14 1.2388 pmc - R(18O) H2O(l) 1.99519e-03 -4.9905 permil + R(18O) 1.99520e-03 -4.9893 permil + R(13C) 1.13781e-02 17.698 permil + R(14C) 1.46880e-14 1.2491 pmc + R(18O) H2O(l) 1.99519e-03 -4.9909 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(13C) CO2(aq) 1.10819e-02 -8.7953 permil - R(14C) CO2(aq) 1.43593e-14 1.2211 pmc + R(13C) CO2(aq) 1.12966e-02 10.415 permil + R(14C) CO2(aq) 1.44784e-14 1.2313 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9905 permil - R(13C) HCO3- 1.11783e-02 -0.17197 permil - R(14C) HCO3- 1.46102e-14 1.2425 pmc - R(18O) CO3-2 1.99519e-03 -4.9905 permil - R(13C) CO3-2 1.11622e-02 -1.6068 permil - R(14C) CO3-2 1.45683e-14 1.2389 pmc - R(13C) CH4(aq) 1.10819e-02 -8.7953 permil - R(14C) CH4(aq) 1.43593e-14 1.2211 pmc + R(18O) HCO3- 1.99519e-03 -4.9909 permil + R(13C) HCO3- 1.13949e-02 19.205 permil + R(14C) HCO3- 1.47314e-14 1.2528 pmc + R(18O) CO3-2 1.99519e-03 -4.9909 permil + R(13C) CO3-2 1.13786e-02 17.742 permil + R(14C) CO3-2 1.46891e-14 1.2492 pmc + R(13C) CH4(aq) 1.12966e-02 10.415 permil + R(14C) CH4(aq) 1.44784e-14 1.2313 pmc R(18O) Calcite 2.05263e-03 23.656 permil - R(13C) Calcite 1.12004e-02 1.8083 permil - R(14C) Calcite 1.46681e-14 1.2474 pmc + R(13C) Calcite 1.14175e-02 21.224 permil + R(14C) Calcite 1.47898e-14 1.2578 pmc --------------------------------Isotope Alphas--------------------------------- @@ -14324,14 +14563,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 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 -1.6795e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6278e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-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 @@ -14340,25 +14579,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.821e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.518e-05 6.499e-05 - [14C] 8.507e-17 8.482e-17 + [13C] 6.643e-05 6.624e-05 + [14C] 8.576e-17 8.551e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.025 Adjusted to redox equilibrium + pe = -1.849 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.560e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 51 (152 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14370,112 +14609,112 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.837e-19 - CH4 4.837e-19 4.845e-19 -18.315 -18.315 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) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) +C(-4) 1.902e-20 + CH4 1.902e-20 1.905e-20 -19.721 -19.720 0.001 (0) +C(4) 5.839e-03 + HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.956e-04 9.972e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + HCO[18O]O- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.675e-13 - H2 8.373e-14 8.387e-14 -13.077 -13.076 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.132e-06 1.038e-06 -5.946 -5.984 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.212e-08 6.222e-08 -7.207 -7.206 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 7.457e-14 + H2 3.729e-14 3.735e-14 -13.428 -13.428 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.230 -66.229 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.629 -68.628 0.001 (0) -[13C](-4) 5.361e-21 - [13C]H4 5.361e-21 5.369e-21 -20.271 -20.270 0.001 (0) -[13C](4) 6.518e-05 - H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.946e-33 - [14C]H4 6.946e-33 6.957e-33 -32.158 -32.158 0.001 (0) -[14C](4) 8.507e-17 - H[14C]O3- 6.872e-17 6.287e-17 -16.163 -16.202 -0.039 (0) - [14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0) - CaH[14C]O3+ 1.451e-18 1.331e-18 -17.838 -17.876 -0.037 (0) - H[14C][18O]O2- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) - H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) - H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) - Ca[14C]O3 7.955e-20 7.968e-20 -19.099 -19.099 0.001 (0) - [14C]O[18O] 5.946e-20 5.956e-20 -19.226 -19.225 0.001 (0) - [14C]O3-2 4.081e-20 2.859e-20 -19.389 -19.544 -0.155 (0) - CaH[14C]O2[18O]+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) - CaH[14C][18O]O2+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) - Ca[14C]O2[18O] 4.762e-22 4.769e-22 -21.322 -21.322 0.001 (0) - H[14C][18O]O[18O]- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) - H[14C]O[18O]2- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) - H[14C][18O]2O- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) - [14C]O2[18O]-2 2.443e-22 1.711e-22 -21.612 -21.767 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.527 -65.526 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.926 -67.925 0.001 (0) +[13C](-4) 2.148e-22 + [13C]H4 2.148e-22 2.152e-22 -21.668 -21.667 0.001 (0) +[13C](4) 6.643e-05 + H[13C]O3- 5.358e-05 4.902e-05 -4.271 -4.310 -0.039 (0) + [13C]O2 1.125e-05 1.127e-05 -4.949 -4.948 0.001 (0) + CaH[13C]O3+ 1.132e-06 1.038e-06 -5.946 -5.984 -0.037 (0) + H[13C]O[18O]O- 1.069e-07 9.781e-08 -6.971 -7.010 -0.039 (0) + H[13C][18O]O2- 1.069e-07 9.781e-08 -6.971 -7.010 -0.039 (0) + H[13C]O2[18O]- 1.069e-07 9.781e-08 -6.971 -7.010 -0.039 (0) + Ca[13C]O3 6.212e-08 6.222e-08 -7.207 -7.206 0.001 (0) + [13C]O[18O] 4.677e-08 4.684e-08 -7.330 -7.329 0.001 (0) + [13C]O3-2 3.187e-08 2.232e-08 -7.497 -7.651 -0.155 (0) + CaH[13C]O2[18O]+ 2.258e-09 2.071e-09 -8.646 -8.684 -0.037 (0) + CaH[13C]O[18O]O+ 2.258e-09 2.071e-09 -8.646 -8.684 -0.037 (0) + CaH[13C][18O]O2+ 2.258e-09 2.071e-09 -8.646 -8.684 -0.037 (0) + Ca[13C]O2[18O] 3.718e-10 3.724e-10 -9.430 -9.429 0.001 (0) + H[13C][18O]O[18O]- 2.133e-10 1.951e-10 -9.671 -9.710 -0.039 (0) + H[13C]O[18O]2- 2.133e-10 1.951e-10 -9.671 -9.710 -0.039 (0) + H[13C][18O]2O- 2.133e-10 1.951e-10 -9.671 -9.710 -0.039 (0) + [13C]O2[18O]-2 1.907e-10 1.336e-10 -9.720 -9.874 -0.155 (0) +[14C](-4) 2.753e-34 + [14C]H4 2.753e-34 2.758e-34 -33.560 -33.559 0.001 (0) +[14C](4) 8.576e-17 + H[14C]O3- 6.927e-17 6.338e-17 -16.159 -16.198 -0.039 (0) + [14C]O2 1.441e-17 1.444e-17 -16.841 -16.840 0.001 (0) + CaH[14C]O3+ 1.463e-18 1.342e-18 -17.835 -17.872 -0.037 (0) + H[14C][18O]O2- 1.382e-19 1.264e-19 -18.859 -18.898 -0.039 (0) + H[14C]O2[18O]- 1.382e-19 1.264e-19 -18.859 -18.898 -0.039 (0) + H[14C]O[18O]O- 1.382e-19 1.264e-19 -18.859 -18.898 -0.039 (0) + Ca[14C]O3 8.019e-20 8.032e-20 -19.096 -19.095 0.001 (0) + [14C]O[18O] 5.994e-20 6.004e-20 -19.222 -19.222 0.001 (0) + [14C]O3-2 4.114e-20 2.882e-20 -19.386 -19.540 -0.155 (0) + CaH[14C]O[18O]O+ 2.919e-21 2.677e-21 -20.535 -20.572 -0.037 (0) + CaH[14C]O2[18O]+ 2.919e-21 2.677e-21 -20.535 -20.572 -0.037 (0) + CaH[14C][18O]O2+ 2.919e-21 2.677e-21 -20.535 -20.572 -0.037 (0) + Ca[14C]O2[18O] 4.800e-22 4.808e-22 -21.319 -21.318 0.001 (0) + H[14C][18O]2O- 2.758e-22 2.523e-22 -21.559 -21.598 -0.039 (0) + H[14C]O[18O]2- 2.758e-22 2.523e-22 -21.559 -21.598 -0.039 (0) + H[14C][18O]O[18O]- 2.758e-22 2.523e-22 -21.559 -21.598 -0.039 (0) + [14C]O2[18O]-2 2.462e-22 1.725e-22 -21.609 -21.763 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.629 -68.628 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.630 -71.629 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.926 -67.925 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.927 -70.926 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.41 -20.27 -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] + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -18.81 -21.67 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -29.30 -32.16 -2.86 [14C]H4 - [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 - [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -69.34 -71.63 -2.29 [18O]2 + [14C]H4(g) -30.70 -33.56 -2.86 [14C]H4 + [14C]O2(g) -15.37 -16.84 -1.47 [14C]O2 + [14C]O[18O](g) -17.75 -19.54 -1.79 [14C]O[18O] + [18O]2(g) -68.64 -70.93 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.90 -13.75 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.05 -8.35 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.84 -5.65 8.19 Ca[14C]O3 @@ -14484,14 +14723,14 @@ 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) -15.45 -18.31 -2.86 CH4 + CH4(g) -16.86 -19.72 -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) -9.93 -13.08 -3.15 H2 + H2(g) -10.28 -13.43 -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) -63.34 -66.23 -2.89 O2 - O[18O](g) -66.04 -68.93 -2.89 O[18O] + O2(g) -62.63 -65.53 -2.89 O2 + O[18O](g) -65.33 -68.23 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14515,6 +14754,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 59. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -14557,39 +14802,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 6.64e-18 6.64e-18 1.33e-14 - Ca[14C]O2[18O](s) 4.09e-20 4.09e-20 8.18e-17 - Ca[14C]O[18O]2(s) 8.39e-23 8.39e-23 1.68e-19 - Ca[14C][18O]3(s) 5.74e-26 5.64e-26 1.15e-22 + Ca[13C]O3(s) 5.60e-06 5.60e-06 1.12e-02 + Ca[13C]O2[18O](s) 3.45e-08 3.45e-08 6.90e-05 + Ca[13C]O[18O]2(s) 7.08e-11 7.08e-11 1.42e-07 + Ca[13C][18O]3(s) 4.84e-14 4.84e-14 9.69e-11 + Ca[14C]O3(s) 6.69e-18 6.69e-18 1.34e-14 + Ca[14C]O2[18O](s) 4.12e-20 4.12e-20 8.24e-17 + Ca[14C]O[18O]2(s) 8.46e-23 8.46e-23 1.69e-19 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9889 permil - R(13C) 1.11620e-02 -1.6299 permil - R(14C) 1.34197e-14 1.1412 pmc - R(18O) H2O(l) 1.99519e-03 -4.9904 permil + R(18O) 1.99520e-03 -4.9892 permil + R(13C) 1.13613e-02 16.199 permil + R(14C) 1.35308e-14 1.1507 pmc + R(18O) H2O(l) 1.99519e-03 -4.9907 permil R(18O) OH- 1.92123e-03 -41.878 permil - R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.10821e-02 -8.7748 permil - R(14C) CO2(aq) 1.32282e-14 1.125 pmc - R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9904 permil - R(13C) HCO3- 1.11785e-02 -0.15131 permil - R(14C) HCO3- 1.34593e-14 1.1446 pmc - R(18O) CO3-2 1.99519e-03 -4.9904 permil - R(13C) CO3-2 1.11625e-02 -1.5862 permil - R(14C) CO3-2 1.34207e-14 1.1413 pmc - R(13C) CH4(aq) 1.10821e-02 -8.7748 permil - R(14C) CH4(aq) 1.32282e-14 1.125 pmc + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.12800e-02 8.9263 permil + R(14C) CO2(aq) 1.33377e-14 1.1343 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9907 permil + R(13C) HCO3- 1.13781e-02 17.704 permil + R(14C) HCO3- 1.35707e-14 1.1541 pmc + R(18O) CO3-2 1.99519e-03 -4.9907 permil + R(13C) CO3-2 1.13618e-02 16.243 permil + R(14C) CO3-2 1.35318e-14 1.1508 pmc + R(13C) CH4(aq) 1.12800e-02 8.9263 permil + R(14C) CH4(aq) 1.33377e-14 1.1343 pmc R(18O) Calcite 2.05263e-03 23.656 permil - R(13C) Calcite 1.12006e-02 1.829 permil - R(14C) Calcite 1.35127e-14 1.1491 pmc + R(13C) Calcite 1.14007e-02 19.72 permil + R(14C) Calcite 1.36246e-14 1.1587 pmc --------------------------------Isotope Alphas--------------------------------- @@ -14600,14 +14845,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.8134e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6355e-09 0 Alpha 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 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-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 @@ -14616,25 +14861,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.518e-05 6.499e-05 - [14C] 7.837e-17 7.814e-17 + [13C] 6.633e-05 6.614e-05 + [14C] 7.900e-17 7.877e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.068 Adjusted to redox equilibrium + pe = -1.985 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Iterations = 48 (149 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14646,128 +14891,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.069e-18 - CH4 1.069e-18 1.071e-18 -17.971 -17.970 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) +C(-4) 2.355e-19 + CH4 2.355e-19 2.359e-19 -18.628 -18.627 0.001 (0) +C(4) 5.839e-03 + HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.956e-04 9.972e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + HC[18O]O2- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.042e-13 - H2 1.021e-13 1.023e-13 -12.991 -12.990 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.130e-06 1.036e-06 -5.947 -5.984 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.203e-08 6.213e-08 -7.207 -7.207 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 1.399e-13 + H2 6.995e-14 7.006e-14 -13.155 -13.155 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.402 -66.401 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.801 -68.800 0.001 (0) -[13C](-4) 1.185e-20 - [13C]H4 1.185e-20 1.187e-20 -19.926 -19.926 0.001 (0) -[13C](4) 6.518e-05 - H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.414e-32 - [14C]H4 1.414e-32 1.416e-32 -31.850 -31.849 0.001 (0) -[14C](4) 7.837e-17 - H[14C]O3- 6.330e-17 5.792e-17 -16.199 -16.237 -0.039 (0) - [14C]O2 1.317e-17 1.319e-17 -16.880 -16.880 0.001 (0) - CaH[14C]O3+ 1.337e-18 1.226e-18 -17.874 -17.911 -0.037 (0) - H[14C][18O]O2- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) - H[14C]O[18O]O- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) - H[14C]O2[18O]- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) - Ca[14C]O3 7.328e-20 7.340e-20 -19.135 -19.134 0.001 (0) - [14C]O[18O] 5.478e-20 5.487e-20 -19.261 -19.261 0.001 (0) - [14C]O3-2 3.759e-20 2.634e-20 -19.425 -19.579 -0.155 (0) - CaH[14C]O2[18O]+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) - CaH[14C][18O]O2+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) - CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) - Ca[14C]O2[18O] 4.386e-22 4.394e-22 -21.358 -21.357 0.001 (0) - H[14C]O[18O]2- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) - H[14C][18O]2O- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) - H[14C][18O]O[18O]- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) - [14C]O2[18O]-2 2.250e-22 1.576e-22 -21.648 -21.802 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.073 -66.073 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.472 -68.472 0.001 (0) +[13C](-4) 2.657e-21 + [13C]H4 2.657e-21 2.661e-21 -20.576 -20.575 0.001 (0) +[13C](4) 6.633e-05 + H[13C]O3- 5.351e-05 4.895e-05 -4.272 -4.310 -0.039 (0) + [13C]O2 1.123e-05 1.125e-05 -4.950 -4.949 0.001 (0) + CaH[13C]O3+ 1.130e-06 1.036e-06 -5.947 -5.984 -0.037 (0) + H[13C][18O]O2- 1.068e-07 9.767e-08 -6.972 -7.010 -0.039 (0) + H[13C]O2[18O]- 1.068e-07 9.767e-08 -6.972 -7.010 -0.039 (0) + H[13C]O[18O]O- 1.068e-07 9.767e-08 -6.972 -7.010 -0.039 (0) + Ca[13C]O3 6.203e-08 6.213e-08 -7.207 -7.207 0.001 (0) + [13C]O[18O] 4.670e-08 4.678e-08 -7.331 -7.330 0.001 (0) + [13C]O3-2 3.182e-08 2.229e-08 -7.497 -7.652 -0.155 (0) + CaH[13C]O[18O]O+ 2.254e-09 2.068e-09 -8.647 -8.684 -0.037 (0) + CaH[13C][18O]O2+ 2.254e-09 2.068e-09 -8.647 -8.684 -0.037 (0) + CaH[13C]O2[18O]+ 2.254e-09 2.068e-09 -8.647 -8.684 -0.037 (0) + Ca[13C]O2[18O] 3.713e-10 3.719e-10 -9.430 -9.430 0.001 (0) + H[13C][18O]O[18O]- 2.130e-10 1.949e-10 -9.672 -9.710 -0.039 (0) + H[13C]O[18O]2- 2.130e-10 1.949e-10 -9.672 -9.710 -0.039 (0) + H[13C][18O]2O- 2.130e-10 1.949e-10 -9.672 -9.710 -0.039 (0) + [13C]O2[18O]-2 1.905e-10 1.334e-10 -9.720 -9.875 -0.155 (0) +[14C](-4) 3.141e-33 + [14C]H4 3.141e-33 3.147e-33 -32.503 -32.502 0.001 (0) +[14C](4) 7.900e-17 + H[14C]O3- 6.382e-17 5.838e-17 -16.195 -16.234 -0.039 (0) + [14C]O2 1.328e-17 1.330e-17 -16.877 -16.876 0.001 (0) + CaH[14C]O3+ 1.348e-18 1.236e-18 -17.870 -17.908 -0.037 (0) + H[14C][18O]O2- 1.273e-19 1.165e-19 -18.895 -18.934 -0.039 (0) + H[14C]O2[18O]- 1.273e-19 1.165e-19 -18.895 -18.934 -0.039 (0) + H[14C]O[18O]O- 1.273e-19 1.165e-19 -18.895 -18.934 -0.039 (0) + Ca[14C]O3 7.388e-20 7.400e-20 -19.131 -19.131 0.001 (0) + [14C]O[18O] 5.522e-20 5.531e-20 -19.258 -19.257 0.001 (0) + [14C]O3-2 3.790e-20 2.655e-20 -19.421 -19.576 -0.155 (0) + CaH[14C]O[18O]O+ 2.689e-21 2.466e-21 -20.570 -20.608 -0.037 (0) + CaH[14C]O2[18O]+ 2.689e-21 2.466e-21 -20.570 -20.608 -0.037 (0) + CaH[14C][18O]O2+ 2.689e-21 2.466e-21 -20.570 -20.608 -0.037 (0) + Ca[14C]O2[18O] 4.422e-22 4.429e-22 -21.354 -21.354 0.001 (0) + H[14C]O[18O]2- 2.540e-22 2.324e-22 -21.595 -21.634 -0.039 (0) + H[14C][18O]O[18O]- 2.540e-22 2.324e-22 -21.595 -21.634 -0.039 (0) + H[14C][18O]2O- 2.540e-22 2.324e-22 -21.595 -21.634 -0.039 (0) + [14C]O2[18O]-2 2.268e-22 1.589e-22 -21.644 -21.799 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.801 -68.800 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.802 -71.801 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.472 -68.472 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.473 -71.473 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.07 -19.93 -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) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -28.99 -31.85 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -17.71 -20.57 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.77 -22.28 -1.50 [14C][18O]2 + [14C]H4(g) -29.64 -32.50 -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) -69.51 -71.80 -2.29 [18O]2 + [18O]2(g) -69.18 -71.47 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.94 -13.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.09 -8.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.94 -13.78 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.08 -8.38 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.87 -5.68 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.77 -11.08 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.11 -17.97 -2.86 CH4 + CH4(g) -15.77 -18.63 -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) -9.84 -12.99 -3.15 H2 + H2(g) -10.00 -13.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.51 -66.40 -2.89 O2 - O[18O](g) -66.21 -69.10 -2.89 O[18O] + O2(g) -63.18 -66.07 -2.89 O2 + O[18O](g) -65.88 -68.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14833,39 +15078,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 6.12e-18 6.12e-18 1.22e-14 - Ca[14C]O2[18O](s) 3.77e-20 3.77e-20 7.53e-17 - Ca[14C]O[18O]2(s) 7.73e-23 7.73e-23 1.55e-19 - Ca[14C][18O]3(s) 5.29e-26 5.19e-26 1.06e-22 + Ca[13C]O3(s) 5.59e-06 5.59e-06 1.12e-02 + Ca[13C]O2[18O](s) 3.44e-08 3.44e-08 6.89e-05 + Ca[13C]O[18O]2(s) 7.07e-11 7.07e-11 1.41e-07 + Ca[13C][18O]3(s) 4.84e-14 4.84e-14 9.68e-11 + Ca[14C]O3(s) 6.17e-18 6.17e-18 1.23e-14 + Ca[14C]O2[18O](s) 3.80e-20 3.80e-20 7.60e-17 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9887 permil - R(13C) 1.11622e-02 -1.6109 permil - R(14C) 1.23626e-14 1.0513 pmc - R(18O) H2O(l) 1.99519e-03 -4.9902 permil + R(18O) 1.99520e-03 -4.9891 permil + R(13C) 1.13459e-02 14.818 permil + R(14C) 1.24648e-14 1.06 pmc + R(18O) H2O(l) 1.99519e-03 -4.9906 permil R(18O) OH- 1.92123e-03 -41.878 permil - R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.10823e-02 -8.756 permil - R(14C) CO2(aq) 1.21861e-14 1.0363 pmc - R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9902 permil - R(13C) HCO3- 1.11787e-02 -0.13228 permil - R(14C) HCO3- 1.23991e-14 1.0544 pmc - R(18O) CO3-2 1.99519e-03 -4.9902 permil - R(13C) CO3-2 1.11627e-02 -1.5672 permil - R(14C) CO3-2 1.23635e-14 1.0514 pmc - R(13C) CH4(aq) 1.10823e-02 -8.756 permil - R(14C) CH4(aq) 1.21861e-14 1.0363 pmc - R(18O) Calcite 2.05264e-03 23.656 permil - R(13C) Calcite 1.12009e-02 1.8481 permil - R(14C) Calcite 1.24483e-14 1.0586 pmc + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.12647e-02 7.5551 permil + R(14C) CO2(aq) 1.22869e-14 1.0449 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9906 permil + R(13C) HCO3- 1.13627e-02 16.321 permil + R(14C) HCO3- 1.25016e-14 1.0632 pmc + R(18O) CO3-2 1.99519e-03 -4.9906 permil + R(13C) CO3-2 1.13464e-02 14.862 permil + R(14C) CO3-2 1.24657e-14 1.0601 pmc + R(13C) CH4(aq) 1.12647e-02 7.5551 permil + R(14C) CH4(aq) 1.22869e-14 1.0449 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.13852e-02 18.334 permil + R(14C) Calcite 1.25510e-14 1.0674 pmc --------------------------------Isotope Alphas--------------------------------- @@ -14876,41 +15121,41 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-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 -1.5754e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6618e-09 0 Alpha 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 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.518e-05 6.499e-05 - [14C] 7.219e-17 7.198e-17 + [13C] 6.625e-05 6.605e-05 + [14C] 7.278e-17 7.257e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.090 Adjusted to redox equilibrium + pe = -1.708 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 44 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14922,113 +15167,113 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.620e-18 - CH4 1.620e-18 1.623e-18 -17.790 -17.790 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) +C(-4) 1.432e-21 + CH4 1.432e-21 1.435e-21 -20.844 -20.843 0.001 (0) +C(4) 5.839e-03 + HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.956e-04 9.972e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.266e-13 - H2 1.133e-13 1.135e-13 -12.946 -12.945 0.001 (0) + CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) + CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.128e-06 1.035e-06 -5.948 -5.985 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.195e-08 6.205e-08 -7.208 -7.207 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 3.907e-14 + H2 1.953e-14 1.956e-14 -13.709 -13.709 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.492 -66.491 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.891 -68.890 0.001 (0) -[13C](-4) 1.796e-20 - [13C]H4 1.796e-20 1.799e-20 -19.746 -19.745 0.001 (0) -[13C](4) 6.518e-05 - H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.975e-32 - [14C]H4 1.975e-32 1.978e-32 -31.704 -31.704 0.001 (0) -[14C](4) 7.219e-17 - H[14C]O3- 5.832e-17 5.335e-17 -16.234 -16.273 -0.039 (0) - [14C]O2 1.213e-17 1.215e-17 -16.916 -16.915 0.001 (0) - CaH[14C]O3+ 1.231e-18 1.130e-18 -17.910 -17.947 -0.037 (0) - H[14C][18O]O2- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) - H[14C]O[18O]O- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) - H[14C]O2[18O]- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) - Ca[14C]O3 6.751e-20 6.762e-20 -19.171 -19.170 0.001 (0) - [14C]O[18O] 5.046e-20 5.054e-20 -19.297 -19.296 0.001 (0) - [14C]O3-2 3.463e-20 2.426e-20 -19.461 -19.615 -0.155 (0) - CaH[14C]O2[18O]+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) - CaH[14C][18O]O2+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) - Ca[14C]O2[18O] 4.041e-22 4.048e-22 -21.394 -21.393 0.001 (0) - H[14C][18O]2O- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) - H[14C][18O]O[18O]- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) - H[14C]O[18O]2- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) - [14C]O2[18O]-2 2.073e-22 1.452e-22 -21.683 -21.838 -0.155 (0) + O2 0.000e+00 0.000e+00 -64.965 -64.965 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.364 -67.364 0.001 (0) +[13C](-4) 1.613e-23 + [13C]H4 1.613e-23 1.616e-23 -22.792 -22.792 0.001 (0) +[13C](4) 6.625e-05 + H[13C]O3- 5.343e-05 4.888e-05 -4.272 -4.311 -0.039 (0) + [13C]O2 1.122e-05 1.123e-05 -4.950 -4.949 0.001 (0) + CaH[13C]O3+ 1.128e-06 1.035e-06 -5.948 -5.985 -0.037 (0) + H[13C]O2[18O]- 1.066e-07 9.753e-08 -6.972 -7.011 -0.039 (0) + H[13C]O[18O]O- 1.066e-07 9.753e-08 -6.972 -7.011 -0.039 (0) + H[13C][18O]O2- 1.066e-07 9.753e-08 -6.972 -7.011 -0.039 (0) + Ca[13C]O3 6.195e-08 6.205e-08 -7.208 -7.207 0.001 (0) + [13C]O[18O] 4.664e-08 4.671e-08 -7.331 -7.331 0.001 (0) + [13C]O3-2 3.178e-08 2.226e-08 -7.498 -7.652 -0.155 (0) + CaH[13C][18O]O2+ 2.251e-09 2.065e-09 -8.648 -8.685 -0.037 (0) + CaH[13C]O2[18O]+ 2.251e-09 2.065e-09 -8.648 -8.685 -0.037 (0) + CaH[13C]O[18O]O+ 2.251e-09 2.065e-09 -8.648 -8.685 -0.037 (0) + Ca[13C]O2[18O] 3.708e-10 3.714e-10 -9.431 -9.430 0.001 (0) + H[13C][18O]O[18O]- 2.127e-10 1.946e-10 -9.672 -9.711 -0.039 (0) + H[13C]O[18O]2- 2.127e-10 1.946e-10 -9.672 -9.711 -0.039 (0) + H[13C][18O]2O- 2.127e-10 1.946e-10 -9.672 -9.711 -0.039 (0) + [13C]O2[18O]-2 1.902e-10 1.332e-10 -9.721 -9.875 -0.155 (0) +[14C](-4) 1.760e-35 + [14C]H4 1.760e-35 1.763e-35 -34.755 -34.754 0.001 (0) +[14C](4) 7.278e-17 + H[14C]O3- 5.879e-17 5.378e-17 -16.231 -16.269 -0.039 (0) + [14C]O2 1.223e-17 1.225e-17 -16.912 -16.912 0.001 (0) + CaH[14C]O3+ 1.241e-18 1.139e-18 -17.906 -17.944 -0.037 (0) + H[14C][18O]O2- 1.173e-19 1.073e-19 -18.931 -18.969 -0.039 (0) + H[14C]O2[18O]- 1.173e-19 1.073e-19 -18.931 -18.969 -0.039 (0) + H[14C]O[18O]O- 1.173e-19 1.073e-19 -18.931 -18.969 -0.039 (0) + Ca[14C]O3 6.806e-20 6.817e-20 -19.167 -19.166 0.001 (0) + [14C]O[18O] 5.087e-20 5.095e-20 -19.294 -19.293 0.001 (0) + [14C]O3-2 3.491e-20 2.446e-20 -19.457 -19.612 -0.155 (0) + CaH[14C]O[18O]O+ 2.477e-21 2.272e-21 -20.606 -20.644 -0.037 (0) + CaH[14C]O2[18O]+ 2.477e-21 2.272e-21 -20.606 -20.644 -0.037 (0) + CaH[14C][18O]O2+ 2.477e-21 2.272e-21 -20.606 -20.644 -0.037 (0) + Ca[14C]O2[18O] 4.074e-22 4.080e-22 -21.390 -21.389 0.001 (0) + H[14C][18O]O[18O]- 2.340e-22 2.141e-22 -21.631 -21.669 -0.039 (0) + H[14C][18O]2O- 2.340e-22 2.141e-22 -21.631 -21.669 -0.039 (0) + H[14C]O[18O]2- 2.340e-22 2.141e-22 -21.631 -21.669 -0.039 (0) + [14C]O2[18O]-2 2.090e-22 1.464e-22 -21.680 -21.834 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.891 -68.890 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.892 -71.892 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.364 -67.364 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.365 -70.365 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) -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) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -28.84 -31.70 -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) -69.60 -71.89 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -19.93 -22.79 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.81 -22.31 -1.50 [14C][18O]2 + [14C]H4(g) -31.89 -34.75 -2.86 [14C]H4 + [14C]O2(g) -15.44 -16.91 -1.47 [14C]O2 + [14C]O[18O](g) -17.82 -19.61 -1.79 [14C]O[18O] + [18O]2(g) -68.07 -70.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.98 -13.82 8.15 Ca[14C][18O]3 + Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.97 -13.82 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.12 -8.42 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.91 -5.72 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.81 -11.12 7.69 Ca[14C]O[18O]2 @@ -15036,14 +15281,14 @@ 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) -17.98 -20.84 -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) -9.80 -12.95 -3.15 H2 + H2(g) -10.56 -13.71 -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) -63.60 -66.49 -2.89 O2 - O[18O](g) -66.30 -69.19 -2.89 O[18O] + O2(g) -62.07 -64.96 -2.89 O2 + O[18O](g) -64.77 -67.66 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15067,6 +15312,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 61. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15109,39 +15360,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 5.64e-18 5.64e-18 1.13e-14 - Ca[14C]O2[18O](s) 3.47e-20 3.47e-20 6.94e-17 - Ca[14C]O[18O]2(s) 7.12e-23 7.12e-23 1.42e-19 - Ca[14C][18O]3(s) 4.87e-26 4.77e-26 9.75e-23 + Ca[13C]O3(s) 5.59e-06 5.59e-06 1.12e-02 + Ca[13C]O2[18O](s) 3.44e-08 3.44e-08 6.88e-05 + Ca[13C]O[18O]2(s) 7.06e-11 7.06e-11 1.41e-07 + Ca[13C][18O]3(s) 4.83e-14 4.83e-14 9.66e-11 + Ca[14C]O3(s) 5.68e-18 5.68e-18 1.14e-14 + Ca[14C]O2[18O](s) 3.50e-20 3.50e-20 7.00e-17 + Ca[14C]O[18O]2(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9886 permil - R(13C) 1.11624e-02 -1.5934 permil - R(14C) 1.13888e-14 0.96852 pmc - R(18O) H2O(l) 1.99519e-03 -4.9901 permil - R(18O) OH- 1.92123e-03 -41.877 permil - R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.10825e-02 -8.7386 permil - R(14C) CO2(aq) 1.12262e-14 0.9547 pmc + R(18O) 1.99520e-03 -4.9889 permil + R(13C) 1.13316e-02 13.545 permil + R(14C) 1.14827e-14 0.97652 pmc + R(18O) H2O(l) 1.99519e-03 -4.9904 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.12505e-02 6.2915 permil + R(14C) CO2(aq) 1.13188e-14 0.96258 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9901 permil - R(13C) HCO3- 1.11789e-02 -0.11474 permil - R(14C) HCO3- 1.14224e-14 0.97139 pmc - R(18O) CO3-2 1.99519e-03 -4.9901 permil - R(13C) CO3-2 1.11629e-02 -1.5497 permil - R(14C) CO3-2 1.13896e-14 0.9686 pmc - R(13C) CH4(aq) 1.10825e-02 -8.7386 permil - R(14C) CH4(aq) 1.12262e-14 0.9547 pmc - R(18O) Calcite 2.05264e-03 23.656 permil - R(13C) Calcite 1.12011e-02 1.8657 permil - R(14C) Calcite 1.14677e-14 0.97524 pmc + R(18O) HCO3- 1.99519e-03 -4.9904 permil + R(13C) HCO3- 1.13484e-02 15.046 permil + R(14C) HCO3- 1.15166e-14 0.9794 pmc + R(18O) CO3-2 1.99519e-03 -4.9904 permil + R(13C) CO3-2 1.13321e-02 13.589 permil + R(14C) CO3-2 1.14836e-14 0.97659 pmc + R(13C) CH4(aq) 1.12505e-02 6.2915 permil + R(14C) CH4(aq) 1.13188e-14 0.96258 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.13709e-02 17.057 permil + R(14C) Calcite 1.15622e-14 0.98327 pmc --------------------------------Isotope Alphas--------------------------------- @@ -15155,38 +15406,38 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 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 -1.5663e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.507e-09 0 Alpha 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 -6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 6.651e-17 6.631e-17 + [13C] 6.616e-05 6.597e-05 + [14C] 6.705e-17 6.685e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.076 Adjusted to redox equilibrium + pe = -1.830 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 117 (218 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15198,128 +15449,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.249e-18 - CH4 1.249e-18 1.251e-18 -17.903 -17.903 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) +C(-4) 1.354e-20 + CH4 1.354e-20 1.356e-20 -19.868 -19.868 0.001 (0) +C(4) 5.839e-03 + HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.956e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.930e-05 9.110e-05 -4.003 -4.041 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.930e-05 9.110e-05 -4.003 -4.041 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.123e-13 - H2 1.061e-13 1.063e-13 -12.974 -12.973 0.001 (0) + CaH[13C]O3+ 1.127e-06 1.034e-06 -5.948 -5.986 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.187e-08 6.197e-08 -7.209 -7.208 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 6.850e-14 + H2 3.425e-14 3.431e-14 -13.465 -13.465 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.436 -66.435 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.835 -68.834 0.001 (0) -[13C](-4) 1.384e-20 - [13C]H4 1.384e-20 1.387e-20 -19.859 -19.858 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.402e-32 - [14C]H4 1.402e-32 1.405e-32 -31.853 -31.852 0.001 (0) -[14C](4) 6.651e-17 - H[14C]O3- 5.372e-17 4.915e-17 -16.270 -16.308 -0.039 (0) - [14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0) - CaH[14C]O3+ 1.134e-18 1.041e-18 -17.945 -17.983 -0.037 (0) - H[14C][18O]O2- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) - H[14C]O[18O]O- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) - H[14C]O2[18O]- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) - Ca[14C]O3 6.219e-20 6.230e-20 -19.206 -19.206 0.001 (0) - [14C]O[18O] 4.649e-20 4.656e-20 -19.333 -19.332 0.001 (0) - [14C]O3-2 3.190e-20 2.235e-20 -19.496 -19.651 -0.155 (0) - CaH[14C]O2[18O]+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) - CaH[14C][18O]O2+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) - CaH[14C]O[18O]O+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) - Ca[14C]O2[18O] 3.723e-22 3.729e-22 -21.429 -21.428 0.001 (0) - H[14C][18O]O[18O]- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) - H[14C]O[18O]2- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) - H[14C][18O]2O- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) - [14C]O2[18O]-2 1.910e-22 1.338e-22 -21.719 -21.874 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.453 -65.453 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.852 -67.852 0.001 (0) +[13C](-4) 1.523e-22 + [13C]H4 1.523e-22 1.526e-22 -21.817 -21.816 0.001 (0) +[13C](4) 6.616e-05 + H[13C]O3- 5.337e-05 4.882e-05 -4.273 -4.311 -0.039 (0) + [13C]O2 1.120e-05 1.122e-05 -4.951 -4.950 0.001 (0) + CaH[13C]O3+ 1.127e-06 1.034e-06 -5.948 -5.986 -0.037 (0) + H[13C]O[18O]O- 1.065e-07 9.741e-08 -6.973 -7.011 -0.039 (0) + H[13C][18O]O2- 1.065e-07 9.741e-08 -6.973 -7.011 -0.039 (0) + H[13C]O2[18O]- 1.065e-07 9.741e-08 -6.973 -7.011 -0.039 (0) + Ca[13C]O3 6.187e-08 6.197e-08 -7.209 -7.208 0.001 (0) + [13C]O[18O] 4.658e-08 4.666e-08 -7.332 -7.331 0.001 (0) + [13C]O3-2 3.174e-08 2.223e-08 -7.498 -7.653 -0.155 (0) + CaH[13C]O2[18O]+ 2.248e-09 2.063e-09 -8.648 -8.686 -0.037 (0) + CaH[13C]O[18O]O+ 2.248e-09 2.063e-09 -8.648 -8.686 -0.037 (0) + CaH[13C][18O]O2+ 2.248e-09 2.063e-09 -8.648 -8.686 -0.037 (0) + Ca[13C]O2[18O] 3.703e-10 3.709e-10 -9.431 -9.431 0.001 (0) + H[13C][18O]O[18O]- 2.124e-10 1.944e-10 -9.673 -9.711 -0.039 (0) + H[13C]O[18O]2- 2.124e-10 1.944e-10 -9.673 -9.711 -0.039 (0) + H[13C][18O]2O- 2.124e-10 1.944e-10 -9.673 -9.711 -0.039 (0) + [13C]O2[18O]-2 1.900e-10 1.331e-10 -9.721 -9.876 -0.155 (0) +[14C](-4) 1.533e-34 + [14C]H4 1.533e-34 1.535e-34 -33.815 -33.814 0.001 (0) +[14C](4) 6.705e-17 + H[14C]O3- 5.416e-17 4.955e-17 -16.266 -16.305 -0.039 (0) + [14C]O2 1.127e-17 1.129e-17 -16.948 -16.947 0.001 (0) + CaH[14C]O3+ 1.144e-18 1.049e-18 -17.942 -17.979 -0.037 (0) + H[14C][18O]O2- 1.081e-19 9.886e-20 -18.966 -19.005 -0.039 (0) + H[14C]O2[18O]- 1.081e-19 9.886e-20 -18.966 -19.005 -0.039 (0) + H[14C]O[18O]O- 1.081e-19 9.886e-20 -18.966 -19.005 -0.039 (0) + Ca[14C]O3 6.270e-20 6.280e-20 -19.203 -19.202 0.001 (0) + [14C]O[18O] 4.686e-20 4.694e-20 -19.329 -19.328 0.001 (0) + [14C]O3-2 3.216e-20 2.253e-20 -19.493 -19.647 -0.155 (0) + CaH[14C]O[18O]O+ 2.282e-21 2.093e-21 -20.642 -20.679 -0.037 (0) + CaH[14C]O2[18O]+ 2.282e-21 2.093e-21 -20.642 -20.679 -0.037 (0) + CaH[14C][18O]O2+ 2.282e-21 2.093e-21 -20.642 -20.679 -0.037 (0) + Ca[14C]O2[18O] 3.753e-22 3.759e-22 -21.426 -21.425 0.001 (0) + H[14C][18O]2O- 2.156e-22 1.972e-22 -21.666 -21.705 -0.039 (0) + H[14C]O[18O]2- 2.156e-22 1.972e-22 -21.666 -21.705 -0.039 (0) + H[14C][18O]O[18O]- 2.156e-22 1.972e-22 -21.666 -21.705 -0.039 (0) + [14C]O2[18O]-2 1.925e-22 1.349e-22 -21.716 -21.870 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.835 -68.834 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.836 -71.835 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.852 -67.852 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.853 -70.853 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.00 -19.86 -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) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -28.99 -31.85 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -18.96 -21.82 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.84 -22.35 -1.50 [14C][18O]2 + [14C]H4(g) -30.95 -33.81 -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) -69.54 -71.83 -2.29 [18O]2 + [18O]2(g) -68.56 -70.85 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.01 -13.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.16 -8.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.95 -5.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.85 -11.16 7.69 Ca[14C]O[18O]2 + Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.01 -13.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.16 -8.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.94 -5.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.84 -11.15 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.04 -17.90 -2.86 CH4 + CH4(g) -17.01 -19.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.82 -12.97 -3.15 H2 + H2(g) -10.31 -13.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.54 -66.43 -2.89 O2 - O[18O](g) -66.24 -69.13 -2.89 O[18O] + O2(g) -62.56 -65.45 -2.89 O2 + O[18O](g) -65.26 -68.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15343,6 +15594,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 62. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15385,39 +15642,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 5.19e-18 5.19e-18 1.04e-14 - Ca[14C]O2[18O](s) 3.20e-20 3.20e-20 6.39e-17 - Ca[14C]O[18O]2(s) 6.56e-23 6.56e-23 1.31e-19 - Ca[14C][18O]3(s) 4.49e-26 4.39e-26 8.98e-23 + Ca[13C]O3(s) 5.58e-06 5.58e-06 1.12e-02 + Ca[13C]O2[18O](s) 3.44e-08 3.44e-08 6.87e-05 + Ca[13C]O[18O]2(s) 7.05e-11 7.05e-11 1.41e-07 + Ca[13C][18O]3(s) 4.83e-14 4.83e-14 9.65e-11 + Ca[14C]O3(s) 5.23e-18 5.23e-18 1.05e-14 + Ca[14C]O2[18O](s) 3.22e-20 3.22e-20 6.45e-17 + Ca[14C]O[18O]2(s) 6.62e-23 6.62e-23 1.32e-19 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9885 permil - R(13C) 1.11626e-02 -1.5773 permil - R(14C) 1.04916e-14 0.89223 pmc - R(18O) H2O(l) 1.99519e-03 -4.99 permil - R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) 1.99520e-03 -4.9888 permil + R(13C) 1.13185e-02 12.372 permil + R(14C) 1.05781e-14 0.89958 pmc + R(18O) H2O(l) 1.99519e-03 -4.9903 permil + R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.10827e-02 -8.7226 permil - R(14C) CO2(aq) 1.03419e-14 0.8795 pmc + R(13C) CO2(aq) 1.12375e-02 5.1272 permil + R(14C) CO2(aq) 1.04271e-14 0.88674 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.99 permil - R(13C) HCO3- 1.11791e-02 -0.098584 permil - R(14C) HCO3- 1.05226e-14 0.89487 pmc - R(18O) CO3-2 1.99519e-03 -4.99 permil - R(13C) CO3-2 1.11631e-02 -1.5335 permil - R(14C) CO3-2 1.04925e-14 0.8923 pmc - R(13C) CH4(aq) 1.10827e-02 -8.7226 permil - R(14C) CH4(aq) 1.03419e-14 0.8795 pmc + R(18O) HCO3- 1.99519e-03 -4.9903 permil + R(13C) HCO3- 1.13353e-02 13.872 permil + R(14C) HCO3- 1.06093e-14 0.90224 pmc + R(18O) CO3-2 1.99519e-03 -4.9903 permil + R(13C) CO3-2 1.13190e-02 12.417 permil + R(14C) CO3-2 1.05789e-14 0.89965 pmc + R(13C) CH4(aq) 1.12375e-02 5.1272 permil + R(14C) CH4(aq) 1.04271e-14 0.88674 pmc R(18O) Calcite 2.05264e-03 23.656 permil - R(13C) Calcite 1.12012e-02 1.8819 permil - R(14C) Calcite 1.05644e-14 0.89842 pmc + R(13C) Calcite 1.13577e-02 15.88 permil + R(14C) Calcite 1.06514e-14 0.90582 pmc --------------------------------Isotope Alphas--------------------------------- @@ -15428,14 +15685,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8137e-09 0 Alpha 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 -6.9944e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.3315e-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 @@ -15444,25 +15701,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 6.127e-17 6.109e-17 + [13C] 6.609e-05 6.589e-05 + [14C] 6.176e-17 6.158e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.075 Adjusted to redox equilibrium + pe = -1.858 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 29 (130 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15474,113 +15731,113 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.215e-18 - CH4 1.215e-18 1.217e-18 -17.915 -17.915 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) +C(-4) 2.244e-20 + CH4 2.244e-20 2.248e-20 -19.649 -19.648 0.001 (0) +C(4) 5.839e-03 + HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.956e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.108e-13 - H2 1.054e-13 1.056e-13 -12.977 -12.976 0.001 (0) + CaH[13C]O3+ 1.126e-06 1.033e-06 -5.949 -5.986 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.180e-08 6.190e-08 -7.209 -7.208 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 7.772e-14 + H2 3.886e-14 3.893e-14 -13.410 -13.410 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.430 -66.429 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.829 -68.828 0.001 (0) -[13C](-4) 1.347e-20 - [13C]H4 1.347e-20 1.349e-20 -19.871 -19.870 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.257e-32 - [14C]H4 1.257e-32 1.259e-32 -31.901 -31.900 0.001 (0) -[14C](4) 6.127e-17 - H[14C]O3- 4.949e-17 4.528e-17 -16.305 -16.344 -0.039 (0) - [14C]O2 1.030e-17 1.032e-17 -16.987 -16.987 0.001 (0) - CaH[14C]O3+ 1.045e-18 9.587e-19 -17.981 -18.018 -0.037 (0) - H[14C][18O]O2- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) - H[14C]O[18O]O- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) - H[14C]O2[18O]- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) - Ca[14C]O3 5.729e-20 5.739e-20 -19.242 -19.241 0.001 (0) - [14C]O[18O] 4.282e-20 4.289e-20 -19.368 -19.368 0.001 (0) - [14C]O3-2 2.939e-20 2.059e-20 -19.532 -19.686 -0.155 (0) - CaH[14C]O2[18O]+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) - CaH[14C][18O]O2+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) - CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) - Ca[14C]O2[18O] 3.429e-22 3.435e-22 -21.465 -21.464 0.001 (0) - H[14C]O[18O]2- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) - H[14C][18O]2O- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) - H[14C][18O]O[18O]- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) - [14C]O2[18O]-2 1.759e-22 1.232e-22 -21.755 -21.909 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.563 -65.562 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.962 -67.961 0.001 (0) +[13C](-4) 2.522e-22 + [13C]H4 2.522e-22 2.526e-22 -21.598 -21.597 0.001 (0) +[13C](4) 6.609e-05 + H[13C]O3- 5.331e-05 4.877e-05 -4.273 -4.312 -0.039 (0) + [13C]O2 1.119e-05 1.121e-05 -4.951 -4.951 0.001 (0) + CaH[13C]O3+ 1.126e-06 1.033e-06 -5.949 -5.986 -0.037 (0) + H[13C][18O]O2- 1.064e-07 9.730e-08 -6.973 -7.012 -0.039 (0) + H[13C]O2[18O]- 1.064e-07 9.730e-08 -6.973 -7.012 -0.039 (0) + H[13C]O[18O]O- 1.064e-07 9.730e-08 -6.973 -7.012 -0.039 (0) + Ca[13C]O3 6.180e-08 6.190e-08 -7.209 -7.208 0.001 (0) + [13C]O[18O] 4.653e-08 4.660e-08 -7.332 -7.332 0.001 (0) + [13C]O3-2 3.170e-08 2.221e-08 -7.499 -7.653 -0.155 (0) + CaH[13C]O[18O]O+ 2.246e-09 2.060e-09 -8.649 -8.686 -0.037 (0) + CaH[13C][18O]O2+ 2.246e-09 2.060e-09 -8.649 -8.686 -0.037 (0) + CaH[13C]O2[18O]+ 2.246e-09 2.060e-09 -8.649 -8.686 -0.037 (0) + Ca[13C]O2[18O] 3.699e-10 3.705e-10 -9.432 -9.431 0.001 (0) + H[13C][18O]O[18O]- 2.122e-10 1.941e-10 -9.673 -9.712 -0.039 (0) + H[13C]O[18O]2- 2.122e-10 1.941e-10 -9.673 -9.712 -0.039 (0) + H[13C][18O]2O- 2.122e-10 1.941e-10 -9.673 -9.712 -0.039 (0) + [13C]O2[18O]-2 1.898e-10 1.329e-10 -9.722 -9.876 -0.155 (0) +[14C](-4) 2.340e-34 + [14C]H4 2.340e-34 2.344e-34 -33.631 -33.630 0.001 (0) +[14C](4) 6.176e-17 + H[14C]O3- 4.989e-17 4.565e-17 -16.302 -16.341 -0.039 (0) + [14C]O2 1.038e-17 1.040e-17 -16.984 -16.983 0.001 (0) + CaH[14C]O3+ 1.054e-18 9.665e-19 -17.977 -18.015 -0.037 (0) + H[14C][18O]O2- 9.954e-20 9.107e-20 -19.002 -19.041 -0.039 (0) + H[14C]O2[18O]- 9.954e-20 9.107e-20 -19.002 -19.041 -0.039 (0) + H[14C]O[18O]O- 9.954e-20 9.107e-20 -19.002 -19.041 -0.039 (0) + Ca[14C]O3 5.776e-20 5.785e-20 -19.238 -19.238 0.001 (0) + [14C]O[18O] 4.317e-20 4.324e-20 -19.365 -19.364 0.001 (0) + [14C]O3-2 2.963e-20 2.076e-20 -19.528 -19.683 -0.155 (0) + CaH[14C]O[18O]O+ 2.102e-21 1.928e-21 -20.677 -20.715 -0.037 (0) + CaH[14C]O2[18O]+ 2.102e-21 1.928e-21 -20.677 -20.715 -0.037 (0) + CaH[14C][18O]O2+ 2.102e-21 1.928e-21 -20.677 -20.715 -0.037 (0) + Ca[14C]O2[18O] 3.457e-22 3.463e-22 -21.461 -21.461 0.001 (0) + H[14C]O[18O]2- 1.986e-22 1.817e-22 -21.702 -21.741 -0.039 (0) + H[14C][18O]O[18O]- 1.986e-22 1.817e-22 -21.702 -21.741 -0.039 (0) + H[14C][18O]2O- 1.986e-22 1.817e-22 -21.702 -21.741 -0.039 (0) + [14C]O2[18O]-2 1.773e-22 1.242e-22 -21.751 -21.906 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.829 -68.828 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.830 -71.829 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.962 -67.961 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.963 -70.962 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.01 -19.87 -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) -20.88 -22.39 -1.50 [14C][18O]2 - [14C]H4(g) -29.04 -31.90 -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) -69.54 -71.83 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -18.74 -21.60 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.88 -22.38 -1.50 [14C][18O]2 + [14C]H4(g) -30.77 -33.63 -2.86 [14C]H4 + [14C]O2(g) -15.51 -16.98 -1.47 [14C]O2 + [14C]O[18O](g) -17.90 -19.68 -1.79 [14C]O[18O] + [18O]2(g) -68.67 -70.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.05 -13.89 8.15 Ca[14C][18O]3 + Ca[13C]O2[18O](s) -4.16 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.04 -13.89 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.19 -8.49 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.98 -5.79 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.88 -11.19 7.69 Ca[14C]O[18O]2 @@ -15588,14 +15845,14 @@ 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) -15.05 -17.91 -2.86 CH4 + CH4(g) -16.79 -19.65 -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) -9.83 -12.98 -3.15 H2 + H2(g) -10.26 -13.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.54 -66.43 -2.89 O2 - O[18O](g) -66.24 -69.13 -2.89 O[18O] + O2(g) -62.67 -65.56 -2.89 O2 + O[18O](g) -65.37 -68.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15619,6 +15876,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 63. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15661,39 +15924,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 4.78e-18 4.78e-18 9.57e-15 - Ca[14C]O2[18O](s) 2.95e-20 2.95e-20 5.89e-17 - Ca[14C]O[18O]2(s) 6.05e-23 6.05e-23 1.21e-19 - Ca[14C][18O]3(s) 4.14e-26 4.04e-26 8.27e-23 + Ca[13C]O3(s) 5.57e-06 5.57e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.43e-08 3.43e-08 6.87e-05 + Ca[13C]O[18O]2(s) 7.05e-11 7.05e-11 1.41e-07 + Ca[13C][18O]3(s) 4.82e-14 4.82e-14 9.64e-11 + Ca[14C]O3(s) 4.82e-18 4.82e-18 9.64e-15 + Ca[14C]O2[18O](s) 2.97e-20 2.97e-20 5.94e-17 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9883 permil - R(13C) 1.11627e-02 -1.5624 permil - R(14C) 9.66519e-15 0.82195 pmc - R(18O) H2O(l) 1.99519e-03 -4.9898 permil - R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) 1.99520e-03 -4.9886 permil + R(13C) 1.13064e-02 11.292 permil + R(14C) 9.74471e-15 0.82871 pmc + R(18O) H2O(l) 1.99519e-03 -4.9902 permil + R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.10828e-02 -8.7078 permil - R(14C) CO2(aq) 9.52725e-15 0.81022 pmc + R(13C) CO2(aq) 1.12255e-02 4.0543 permil + R(14C) CO2(aq) 9.60563e-15 0.81688 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(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 - R(14C) CO3-2 9.66594e-15 0.82201 pmc - R(13C) CH4(aq) 1.10828e-02 -8.7078 permil - R(14C) CH4(aq) 9.52725e-15 0.81022 pmc - R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12014e-02 1.8968 permil - R(14C) Calcite 9.73218e-15 0.82765 pmc + R(18O) HCO3- 1.99519e-03 -4.9902 permil + R(13C) HCO3- 1.13232e-02 12.789 permil + R(14C) HCO3- 9.77349e-15 0.83116 pmc + R(18O) CO3-2 1.99519e-03 -4.9902 permil + R(13C) CO3-2 1.13069e-02 11.336 permil + R(14C) CO3-2 9.74546e-15 0.82877 pmc + R(13C) CH4(aq) 1.12255e-02 4.0543 permil + R(14C) CH4(aq) 9.60563e-15 0.81688 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.13456e-02 14.795 permil + R(14C) Calcite 9.81212e-15 0.83444 pmc --------------------------------Isotope Alphas--------------------------------- @@ -15707,38 +15970,38 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 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 -1.5813e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.678e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.992e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 5.644e-17 5.628e-17 + [13C] 6.602e-05 6.583e-05 + [14C] 5.690e-17 5.673e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.096 Adjusted to redox equilibrium + pe = -1.911 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 34 (135 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15750,128 +16013,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.796e-18 - CH4 1.796e-18 1.798e-18 -17.746 -17.745 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) +C(-4) 5.993e-20 + CH4 5.993e-20 6.002e-20 -19.222 -19.222 0.001 (0) +C(4) 5.839e-03 + HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.956e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.324e-13 - H2 1.162e-13 1.164e-13 -12.935 -12.934 0.001 (0) + CaH[13C]O3+ 1.124e-06 1.032e-06 -5.949 -5.987 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.173e-08 6.183e-08 -7.209 -7.209 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 9.935e-14 + H2 4.968e-14 4.976e-14 -13.304 -13.303 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.514 -66.514 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.913 -68.913 0.001 (0) -[13C](-4) 1.990e-20 - [13C]H4 1.990e-20 1.993e-20 -19.701 -19.700 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.711e-32 - [14C]H4 1.711e-32 1.713e-32 -31.767 -31.766 0.001 (0) -[14C](4) 5.644e-17 - H[14C]O3- 4.559e-17 4.171e-17 -16.341 -16.380 -0.039 (0) - [14C]O2 9.487e-18 9.503e-18 -17.023 -17.022 0.001 (0) - CaH[14C]O3+ 9.628e-19 8.832e-19 -18.016 -18.054 -0.037 (0) - H[14C][18O]O2- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) - H[14C]O[18O]O- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) - H[14C]O2[18O]- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) - Ca[14C]O3 5.278e-20 5.287e-20 -19.278 -19.277 0.001 (0) - [14C]O[18O] 3.945e-20 3.952e-20 -19.404 -19.403 0.001 (0) - [14C]O3-2 2.708e-20 1.897e-20 -19.567 -19.722 -0.155 (0) - CaH[14C]O2[18O]+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) - CaH[14C][18O]O2+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) - CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) - Ca[14C]O2[18O] 3.159e-22 3.164e-22 -21.500 -21.500 0.001 (0) - H[14C][18O]2O- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) - H[14C][18O]O[18O]- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) - H[14C]O[18O]2- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) - [14C]O2[18O]-2 1.621e-22 1.135e-22 -21.790 -21.945 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.776 -65.775 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.175 -68.174 0.001 (0) +[13C](-4) 6.727e-22 + [13C]H4 6.727e-22 6.738e-22 -21.172 -21.171 0.001 (0) +[13C](4) 6.602e-05 + H[13C]O3- 5.325e-05 4.872e-05 -4.274 -4.312 -0.039 (0) + [13C]O2 1.118e-05 1.120e-05 -4.952 -4.951 0.001 (0) + CaH[13C]O3+ 1.124e-06 1.032e-06 -5.949 -5.987 -0.037 (0) + H[13C]O2[18O]- 1.062e-07 9.720e-08 -6.974 -7.012 -0.039 (0) + H[13C]O[18O]O- 1.062e-07 9.720e-08 -6.974 -7.012 -0.039 (0) + H[13C][18O]O2- 1.062e-07 9.720e-08 -6.974 -7.012 -0.039 (0) + Ca[13C]O3 6.173e-08 6.183e-08 -7.209 -7.209 0.001 (0) + [13C]O[18O] 4.648e-08 4.655e-08 -7.333 -7.332 0.001 (0) + [13C]O3-2 3.167e-08 2.218e-08 -7.499 -7.654 -0.155 (0) + CaH[13C][18O]O2+ 2.244e-09 2.058e-09 -8.649 -8.687 -0.037 (0) + CaH[13C]O2[18O]+ 2.244e-09 2.058e-09 -8.649 -8.687 -0.037 (0) + CaH[13C]O[18O]O+ 2.244e-09 2.058e-09 -8.649 -8.687 -0.037 (0) + Ca[13C]O2[18O] 3.695e-10 3.701e-10 -9.432 -9.432 0.001 (0) + H[13C][18O]O[18O]- 2.120e-10 1.939e-10 -9.674 -9.712 -0.039 (0) + H[13C]O[18O]2- 2.120e-10 1.939e-10 -9.674 -9.712 -0.039 (0) + H[13C][18O]2O- 2.120e-10 1.939e-10 -9.674 -9.712 -0.039 (0) + [13C]O2[18O]-2 1.895e-10 1.328e-10 -9.722 -9.877 -0.155 (0) +[14C](-4) 5.756e-34 + [14C]H4 5.756e-34 5.766e-34 -33.240 -33.239 0.001 (0) +[14C](4) 5.690e-17 + H[14C]O3- 4.596e-17 4.205e-17 -16.338 -16.376 -0.039 (0) + [14C]O2 9.564e-18 9.580e-18 -17.019 -17.019 0.001 (0) + CaH[14C]O3+ 9.706e-19 8.903e-19 -18.013 -18.050 -0.037 (0) + H[14C][18O]O2- 9.170e-20 8.390e-20 -19.038 -19.076 -0.039 (0) + H[14C]O2[18O]- 9.170e-20 8.390e-20 -19.038 -19.076 -0.039 (0) + H[14C]O[18O]O- 9.170e-20 8.390e-20 -19.038 -19.076 -0.039 (0) + Ca[14C]O3 5.321e-20 5.329e-20 -19.274 -19.273 0.001 (0) + [14C]O[18O] 3.977e-20 3.983e-20 -19.400 -19.400 0.001 (0) + [14C]O3-2 2.729e-20 1.912e-20 -19.564 -19.718 -0.155 (0) + CaH[14C]O[18O]O+ 1.936e-21 1.776e-21 -20.713 -20.750 -0.037 (0) + CaH[14C]O2[18O]+ 1.936e-21 1.776e-21 -20.713 -20.750 -0.037 (0) + CaH[14C][18O]O2+ 1.936e-21 1.776e-21 -20.713 -20.750 -0.037 (0) + Ca[14C]O2[18O] 3.185e-22 3.190e-22 -21.497 -21.496 0.001 (0) + H[14C][18O]O[18O]- 1.830e-22 1.674e-22 -21.738 -21.776 -0.039 (0) + H[14C][18O]2O- 1.830e-22 1.674e-22 -21.738 -21.776 -0.039 (0) + H[14C]O[18O]2- 1.830e-22 1.674e-22 -21.738 -21.776 -0.039 (0) + [14C]O2[18O]-2 1.634e-22 1.145e-22 -21.787 -21.941 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.913 -68.913 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.914 -71.914 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.175 -68.174 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.176 -71.176 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -18.31 -21.17 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -28.91 -31.77 -2.86 [14C]H4 + [14C]H4(g) -30.38 -33.24 -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) -69.62 -71.91 -2.29 [18O]2 + [14C]O[18O](g) -17.93 -19.72 -1.79 [14C]O[18O] + [18O]2(g) -68.89 -71.18 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.08 -13.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.23 -8.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.02 -5.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.92 -11.23 7.69 Ca[14C]O[18O]2 + Ca[13C]O2[18O](s) -4.16 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.08 -13.92 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.23 -8.52 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.02 -5.82 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.91 -11.22 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -16.36 -19.22 -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) -9.78 -12.93 -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) -63.62 -66.51 -2.89 O2 - O[18O](g) -66.32 -69.21 -2.89 O[18O] + O2(g) -62.88 -65.78 -2.89 O2 + O[18O](g) -65.58 -68.48 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15937,39 +16200,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 4.41e-18 4.41e-18 8.81e-15 - Ca[14C]O2[18O](s) 2.71e-20 2.71e-20 5.43e-17 - Ca[14C]O[18O]2(s) 5.57e-23 5.57e-23 1.11e-19 - Ca[14C][18O]3(s) 3.81e-26 3.71e-26 7.62e-23 + Ca[13C]O3(s) 5.57e-06 5.57e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.43e-08 3.43e-08 6.86e-05 + Ca[13C]O[18O]2(s) 7.04e-11 7.04e-11 1.41e-07 + Ca[13C][18O]3(s) 4.82e-14 4.82e-14 9.63e-11 + Ca[14C]O3(s) 4.44e-18 4.44e-18 8.88e-15 + Ca[14C]O2[18O](s) 2.74e-20 2.74e-20 5.47e-17 + Ca[14C]O[18O]2(s) 5.61e-23 5.61e-23 1.12e-19 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9882 permil - R(13C) 1.11629e-02 -1.5487 permil - R(14C) 8.90384e-15 0.7572 pmc - R(18O) H2O(l) 1.99519e-03 -4.9897 permil + R(18O) 1.99520e-03 -4.9885 permil + R(13C) 1.12953e-02 10.296 permil + R(14C) 8.97700e-15 0.76342 pmc + R(18O) H2O(l) 1.99519e-03 -4.99 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.10830e-02 -8.6942 permil - R(14C) CO2(aq) 8.77677e-15 0.74639 pmc + R(13C) CO2(aq) 1.12145e-02 3.0657 permil + R(14C) CO2(aq) 8.84887e-15 0.75253 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9897 permil - R(13C) HCO3- 1.11794e-02 -0.06997 permil - R(14C) HCO3- 8.93014e-15 0.75944 pmc - R(18O) CO3-2 1.99519e-03 -4.9897 permil - R(13C) CO3-2 1.11634e-02 -1.505 permil - R(14C) CO3-2 8.90453e-15 0.75726 pmc - R(13C) CH4(aq) 1.10830e-02 -8.6942 permil - R(14C) CH4(aq) 8.77677e-15 0.74639 pmc - R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12016e-02 1.9105 permil - R(14C) Calcite 8.96555e-15 0.76245 pmc + R(18O) HCO3- 1.99519e-03 -4.99 permil + R(13C) HCO3- 1.13120e-02 11.792 permil + R(14C) HCO3- 9.00351e-15 0.76568 pmc + R(18O) CO3-2 1.99519e-03 -4.99 permil + R(13C) CO3-2 1.12958e-02 10.34 permil + R(14C) CO3-2 8.97769e-15 0.76348 pmc + R(13C) CH4(aq) 1.12145e-02 3.0657 permil + R(14C) CH4(aq) 8.84887e-15 0.75253 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.13344e-02 13.796 permil + R(14C) Calcite 9.03921e-15 0.76871 pmc --------------------------------Isotope Alphas--------------------------------- @@ -15980,14 +16243,14 @@ 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 -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 -1.7263e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.72e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4433e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.77e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15996,25 +16259,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 5.200e-17 5.184e-17 + [13C] 6.595e-05 6.576e-05 + [14C] 5.242e-17 5.226e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.157 Adjusted to redox equilibrium + pe = -2.029 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16026,128 +16289,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.510e-18 - CH4 5.510e-18 5.520e-18 -17.259 -17.258 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) +C(-4) 5.255e-19 + CH4 5.255e-19 5.264e-19 -18.279 -18.279 0.001 (0) +C(4) 5.839e-03 + HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.077e-13 - H2 1.538e-13 1.541e-13 -12.813 -12.812 0.001 (0) + CaH[13C]O3+ 1.123e-06 1.031e-06 -5.949 -5.987 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + Ca[13C]O3 6.167e-08 6.177e-08 -7.210 -7.209 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 1.710e-13 + H2 8.549e-14 8.563e-14 -13.068 -13.067 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.758 -66.757 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.157 -69.156 0.001 (0) -[13C](-4) 6.107e-20 - [13C]H4 6.107e-20 6.117e-20 -19.214 -19.213 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.836e-32 - [14C]H4 4.836e-32 4.844e-32 -31.315 -31.315 0.001 (0) -[14C](4) 5.200e-17 - H[14C]O3- 4.200e-17 3.843e-17 -16.377 -16.415 -0.039 (0) - [14C]O2 8.740e-18 8.754e-18 -17.058 -17.058 0.001 (0) - CaH[14C]O3+ 8.870e-19 8.136e-19 -18.052 -18.090 -0.037 (0) - H[14C][18O]O2- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) - H[14C]O[18O]O- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) - H[14C]O2[18O]- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) - Ca[14C]O3 4.862e-20 4.870e-20 -19.313 -19.312 0.001 (0) - [14C]O[18O] 3.634e-20 3.640e-20 -19.440 -19.439 0.001 (0) - [14C]O3-2 2.494e-20 1.747e-20 -19.603 -19.758 -0.155 (0) - CaH[14C]O2[18O]+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) - CaH[14C][18O]O2+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) - CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) - Ca[14C]O2[18O] 2.910e-22 2.915e-22 -21.536 -21.535 0.001 (0) - H[14C][18O]O[18O]- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) - H[14C]O[18O]2- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) - H[14C][18O]2O- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) - [14C]O2[18O]-2 1.493e-22 1.046e-22 -21.826 -21.981 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.248 -66.247 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.647 -68.646 0.001 (0) +[13C](-4) 5.893e-21 + [13C]H4 5.893e-21 5.903e-21 -20.230 -20.229 0.001 (0) +[13C](4) 6.595e-05 + H[13C]O3- 5.320e-05 4.867e-05 -4.274 -4.313 -0.039 (0) + [13C]O2 1.117e-05 1.118e-05 -4.952 -4.951 0.001 (0) + CaH[13C]O3+ 1.123e-06 1.031e-06 -5.949 -5.987 -0.037 (0) + H[13C]O[18O]O- 1.061e-07 9.711e-08 -6.974 -7.013 -0.039 (0) + H[13C][18O]O2- 1.061e-07 9.711e-08 -6.974 -7.013 -0.039 (0) + H[13C]O2[18O]- 1.061e-07 9.711e-08 -6.974 -7.013 -0.039 (0) + Ca[13C]O3 6.167e-08 6.177e-08 -7.210 -7.209 0.001 (0) + [13C]O[18O] 4.643e-08 4.651e-08 -7.333 -7.332 0.001 (0) + [13C]O3-2 3.164e-08 2.216e-08 -7.500 -7.654 -0.155 (0) + CaH[13C]O2[18O]+ 2.241e-09 2.056e-09 -8.649 -8.687 -0.037 (0) + CaH[13C]O[18O]O+ 2.241e-09 2.056e-09 -8.649 -8.687 -0.037 (0) + CaH[13C][18O]O2+ 2.241e-09 2.056e-09 -8.649 -8.687 -0.037 (0) + Ca[13C]O2[18O] 3.691e-10 3.698e-10 -9.433 -9.432 0.001 (0) + H[13C][18O]O[18O]- 2.118e-10 1.937e-10 -9.674 -9.713 -0.039 (0) + H[13C]O[18O]2- 2.118e-10 1.937e-10 -9.674 -9.713 -0.039 (0) + H[13C][18O]2O- 2.118e-10 1.937e-10 -9.674 -9.713 -0.039 (0) + [13C]O2[18O]-2 1.894e-10 1.327e-10 -9.723 -9.877 -0.155 (0) +[14C](-4) 4.650e-33 + [14C]H4 4.650e-33 4.658e-33 -32.333 -32.332 0.001 (0) +[14C](4) 5.242e-17 + H[14C]O3- 4.234e-17 3.874e-17 -16.373 -16.412 -0.039 (0) + [14C]O2 8.810e-18 8.825e-18 -17.055 -17.054 0.001 (0) + CaH[14C]O3+ 8.941e-19 8.202e-19 -18.049 -18.086 -0.037 (0) + H[14C][18O]O2- 8.448e-20 7.729e-20 -19.073 -19.112 -0.039 (0) + H[14C]O2[18O]- 8.448e-20 7.729e-20 -19.073 -19.112 -0.039 (0) + H[14C]O[18O]O- 8.448e-20 7.729e-20 -19.073 -19.112 -0.039 (0) + Ca[14C]O3 4.902e-20 4.910e-20 -19.310 -19.309 0.001 (0) + [14C]O[18O] 3.664e-20 3.670e-20 -19.436 -19.435 0.001 (0) + [14C]O3-2 2.514e-20 1.761e-20 -19.600 -19.754 -0.155 (0) + CaH[14C]O[18O]O+ 1.784e-21 1.636e-21 -20.749 -20.786 -0.037 (0) + CaH[14C]O2[18O]+ 1.784e-21 1.636e-21 -20.749 -20.786 -0.037 (0) + CaH[14C][18O]O2+ 1.784e-21 1.636e-21 -20.749 -20.786 -0.037 (0) + Ca[14C]O2[18O] 2.934e-22 2.939e-22 -21.533 -21.532 0.001 (0) + H[14C][18O]2O- 1.686e-22 1.542e-22 -21.773 -21.812 -0.039 (0) + H[14C]O[18O]2- 1.686e-22 1.542e-22 -21.773 -21.812 -0.039 (0) + H[14C][18O]O[18O]- 1.686e-22 1.542e-22 -21.773 -21.812 -0.039 (0) + [14C]O2[18O]-2 1.505e-22 1.054e-22 -21.822 -21.977 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.157 -69.156 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.158 -72.157 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.647 -68.646 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.648 -71.647 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) -16.35 -19.21 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -28.45 -31.31 -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) -69.87 -72.16 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -17.37 -20.23 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.95 -22.45 -1.50 [14C][18O]2 + [14C]H4(g) -29.47 -32.33 -2.86 [14C]H4 + [14C]O2(g) -15.59 -17.05 -1.47 [14C]O2 + [14C]O[18O](g) -17.97 -19.75 -1.79 [14C]O[18O] + [18O]2(g) -69.36 -71.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.12 -13.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.27 -8.56 7.70 Ca[14C]O2[18O] + Ca[13C]O2[18O](s) -4.16 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.11 -13.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.26 -8.56 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.05 -5.86 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.95 -11.26 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.40 -17.26 -2.86 CH4 + CH4(g) -15.42 -18.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.66 -12.81 -3.15 H2 + H2(g) -9.92 -13.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.86 -66.76 -2.89 O2 - O[18O](g) -66.56 -69.46 -2.89 O[18O] + O2(g) -63.35 -66.25 -2.89 O2 + O[18O](g) -66.05 -68.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16213,39 +16476,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 4.06e-18 4.06e-18 8.12e-15 - Ca[14C]O2[18O](s) 2.50e-20 2.50e-20 5.00e-17 - Ca[14C]O[18O]2(s) 5.13e-23 5.13e-23 1.03e-19 - Ca[14C][18O]3(s) 3.51e-26 3.41e-26 7.02e-23 + Ca[13C]O3(s) 5.56e-06 5.56e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.43e-08 3.43e-08 6.85e-05 + Ca[13C]O[18O]2(s) 7.03e-11 7.03e-11 1.41e-07 + Ca[13C][18O]3(s) 4.81e-14 4.81e-14 9.62e-11 + Ca[14C]O3(s) 4.09e-18 4.09e-18 8.18e-15 + Ca[14C]O2[18O](s) 2.52e-20 2.52e-20 5.04e-17 + Ca[14C]O[18O]2(s) 5.17e-23 5.17e-23 1.03e-19 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.988 permil - R(13C) 1.11630e-02 -1.5361 permil - R(14C) 8.20247e-15 0.69756 pmc - R(18O) H2O(l) 1.99519e-03 -4.9896 permil + R(18O) 1.99520e-03 -4.9884 permil + R(13C) 1.12851e-02 9.3785 permil + R(14C) 8.26977e-15 0.70328 pmc + R(18O) H2O(l) 1.99519e-03 -4.9899 permil R(18O) OH- 1.92123e-03 -41.877 permil 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(13C) CO2(aq) 1.12043e-02 2.1548 permil + R(14C) CO2(aq) 8.15174e-15 0.69324 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9896 permil - R(13C) HCO3- 1.11796e-02 -0.057326 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 - R(14C) CO3-2 8.20310e-15 0.69761 pmc - R(13C) CH4(aq) 1.10831e-02 -8.6817 permil - R(14C) CH4(aq) 8.08540e-15 0.6876 pmc + R(18O) HCO3- 1.99519e-03 -4.9899 permil + R(13C) HCO3- 1.13018e-02 10.873 permil + R(14C) HCO3- 8.29420e-15 0.70536 pmc + R(18O) CO3-2 1.99519e-03 -4.9899 permil + R(13C) CO3-2 1.12855e-02 9.4227 permil + R(14C) CO3-2 8.27041e-15 0.70333 pmc + R(13C) CH4(aq) 1.12043e-02 2.1548 permil + R(14C) CH4(aq) 8.15174e-15 0.69324 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12017e-02 1.9232 permil - R(14C) Calcite 8.25932e-15 0.70239 pmc + R(13C) Calcite 1.13242e-02 12.876 permil + R(14C) Calcite 8.32709e-15 0.70815 pmc --------------------------------Isotope Alphas--------------------------------- @@ -16256,14 +16519,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-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 -1.7117e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7313e-09 0 Alpha 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 -8.4377e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5099e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.9096e-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 @@ -16272,25 +16535,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 4.790e-17 4.776e-17 + [13C] 6.589e-05 6.570e-05 + [14C] 4.829e-17 4.815e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.093 Adjusted to redox equilibrium + pe = -2.081 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 48 + Iterations = 53 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16302,112 +16565,112 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.717e-18 - CH4 1.717e-18 1.720e-18 -17.765 -17.765 0.001 (0) -C(4) 5.840e-03 - HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) +C(-4) 1.376e-18 + CH4 1.376e-18 1.378e-18 -17.861 -17.861 0.001 (0) +C(4) 5.839e-03 + HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) + CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.299e-13 - H2 1.149e-13 1.151e-13 -12.940 -12.939 0.001 (0) + CaH[13C]O3+ 1.122e-06 1.030e-06 -5.950 -5.987 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.162e-08 6.172e-08 -7.210 -7.210 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 2.175e-13 + H2 1.087e-13 1.089e-13 -12.964 -12.963 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.505 -66.504 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.904 -68.903 0.001 (0) -[13C](-4) 1.903e-20 - [13C]H4 1.903e-20 1.906e-20 -19.721 -19.720 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.388e-32 - [14C]H4 1.388e-32 1.391e-32 -31.858 -31.857 0.001 (0) -[14C](4) 4.790e-17 - H[14C]O3- 3.869e-17 3.540e-17 -16.412 -16.451 -0.039 (0) - [14C]O2 8.051e-18 8.065e-18 -17.094 -17.093 0.001 (0) - CaH[14C]O3+ 8.171e-19 7.495e-19 -18.088 -18.125 -0.037 (0) - H[14C][18O]O2- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) - H[14C]O[18O]O- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) - H[14C]O2[18O]- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) - Ca[14C]O3 4.479e-20 4.487e-20 -19.349 -19.348 0.001 (0) - [14C]O[18O] 3.348e-20 3.354e-20 -19.475 -19.475 0.001 (0) - [14C]O3-2 2.298e-20 1.610e-20 -19.639 -19.793 -0.155 (0) - CaH[14C]O2[18O]+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) - CaH[14C][18O]O2+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) - CaH[14C]O[18O]O+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) - Ca[14C]O2[18O] 2.681e-22 2.686e-22 -21.572 -21.571 0.001 (0) - H[14C]O[18O]2- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) - H[14C][18O]2O- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) - H[14C][18O]O[18O]- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) - [14C]O2[18O]-2 1.375e-22 9.635e-23 -21.862 -22.016 -0.155 (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) 1.542e-20 + [13C]H4 1.542e-20 1.544e-20 -19.812 -19.811 0.001 (0) +[13C](4) 6.589e-05 + H[13C]O3- 5.315e-05 4.863e-05 -4.274 -4.313 -0.039 (0) + [13C]O2 1.116e-05 1.117e-05 -4.953 -4.952 0.001 (0) + CaH[13C]O3+ 1.122e-06 1.030e-06 -5.950 -5.987 -0.037 (0) + H[13C][18O]O2- 1.060e-07 9.702e-08 -6.975 -7.013 -0.039 (0) + H[13C]O2[18O]- 1.060e-07 9.702e-08 -6.975 -7.013 -0.039 (0) + H[13C]O[18O]O- 1.060e-07 9.702e-08 -6.975 -7.013 -0.039 (0) + Ca[13C]O3 6.162e-08 6.172e-08 -7.210 -7.210 0.001 (0) + [13C]O[18O] 4.639e-08 4.647e-08 -7.334 -7.333 0.001 (0) + [13C]O3-2 3.161e-08 2.214e-08 -7.500 -7.655 -0.155 (0) + CaH[13C]O[18O]O+ 2.239e-09 2.054e-09 -8.650 -8.687 -0.037 (0) + CaH[13C][18O]O2+ 2.239e-09 2.054e-09 -8.650 -8.687 -0.037 (0) + CaH[13C]O2[18O]+ 2.239e-09 2.054e-09 -8.650 -8.687 -0.037 (0) + Ca[13C]O2[18O] 3.688e-10 3.694e-10 -9.433 -9.432 0.001 (0) + H[13C][18O]O[18O]- 2.116e-10 1.936e-10 -9.675 -9.713 -0.039 (0) + H[13C]O[18O]2- 2.116e-10 1.936e-10 -9.675 -9.713 -0.039 (0) + H[13C][18O]2O- 2.116e-10 1.936e-10 -9.675 -9.713 -0.039 (0) + [13C]O2[18O]-2 1.892e-10 1.325e-10 -9.723 -9.878 -0.155 (0) +[14C](-4) 1.122e-32 + [14C]H4 1.122e-32 1.123e-32 -31.950 -31.949 0.001 (0) +[14C](4) 4.829e-17 + H[14C]O3- 3.901e-17 3.569e-17 -16.409 -16.448 -0.039 (0) + [14C]O2 8.116e-18 8.130e-18 -17.091 -17.090 0.001 (0) + CaH[14C]O3+ 8.237e-19 7.556e-19 -18.084 -18.122 -0.037 (0) + H[14C][18O]O2- 7.783e-20 7.120e-20 -19.109 -19.148 -0.039 (0) + H[14C]O2[18O]- 7.783e-20 7.120e-20 -19.109 -19.148 -0.039 (0) + H[14C]O[18O]O- 7.783e-20 7.120e-20 -19.109 -19.148 -0.039 (0) + Ca[14C]O3 4.515e-20 4.523e-20 -19.345 -19.345 0.001 (0) + [14C]O[18O] 3.375e-20 3.381e-20 -19.472 -19.471 0.001 (0) + [14C]O3-2 2.316e-20 1.623e-20 -19.635 -19.790 -0.155 (0) + CaH[14C]O[18O]O+ 1.643e-21 1.508e-21 -20.784 -20.822 -0.037 (0) + CaH[14C]O2[18O]+ 1.643e-21 1.508e-21 -20.784 -20.822 -0.037 (0) + CaH[14C][18O]O2+ 1.643e-21 1.508e-21 -20.784 -20.822 -0.037 (0) + Ca[14C]O2[18O] 2.703e-22 2.707e-22 -21.568 -21.567 0.001 (0) + H[14C]O[18O]2- 1.553e-22 1.421e-22 -21.809 -21.848 -0.039 (0) + H[14C][18O]O[18O]- 1.553e-22 1.421e-22 -21.809 -21.848 -0.039 (0) + H[14C][18O]2O- 1.553e-22 1.421e-22 -21.809 -21.848 -0.039 (0) + [14C]O2[18O]-2 1.386e-22 9.713e-23 -21.858 -22.013 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.904 -68.903 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.905 -71.904 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) -16.86 -19.72 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -16.95 -19.81 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.00 -31.86 -2.86 [14C]H4 + [14C]H4(g) -29.09 -31.95 -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) -69.61 -71.90 -2.29 [18O]2 + [14C]O[18O](g) -18.00 -19.79 -1.79 [14C]O[18O] + [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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C]O2[18O](s) -4.16 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.15 -14.00 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.30 -8.60 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.09 -5.90 8.19 Ca[14C]O3 @@ -16416,14 +16679,14 @@ 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) -14.90 -17.76 -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) -9.79 -12.94 -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) -63.61 -66.50 -2.89 O2 - O[18O](g) -66.31 -69.20 -2.89 O[18O] + O2(g) -63.56 -66.46 -2.89 O2 + O[18O](g) -66.26 -69.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16489,39 +16752,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 3.74e-18 3.74e-18 7.48e-15 - Ca[14C]O2[18O](s) 2.30e-20 2.30e-20 4.61e-17 - Ca[14C]O[18O]2(s) 4.73e-23 4.73e-23 9.45e-20 - Ca[14C][18O]3(s) 3.23e-26 3.13e-26 6.47e-23 + Ca[13C]O3(s) 5.56e-06 5.56e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.42e-08 3.42e-08 6.85e-05 + Ca[13C]O[18O]2(s) 7.03e-11 7.03e-11 1.41e-07 + Ca[13C][18O]3(s) 4.81e-14 4.81e-14 9.62e-11 + Ca[14C]O3(s) 3.77e-18 3.77e-18 7.54e-15 + Ca[14C]O2[18O](s) 2.32e-20 2.32e-20 4.64e-17 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9879 permil - R(13C) 1.11632e-02 -1.5245 permil - R(14C) 7.55634e-15 0.64261 pmc - R(18O) H2O(l) 1.99520e-03 -4.9894 permil + R(18O) 1.99520e-03 -4.9882 permil + R(13C) 1.12756e-02 8.533 permil + R(14C) 7.61828e-15 0.64787 pmc + R(18O) H2O(l) 1.99519e-03 -4.9897 permil R(18O) OH- 1.92123e-03 -41.877 permil - R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.10833e-02 -8.6701 permil - 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(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 - R(14C) CO3-2 7.55693e-15 0.64266 pmc - R(13C) CH4(aq) 1.10833e-02 -8.6701 permil - R(14C) CH4(aq) 7.44850e-15 0.63344 pmc + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.11949e-02 1.3154 permil + R(14C) CO2(aq) 7.50955e-15 0.63863 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9897 permil + R(13C) HCO3- 1.12923e-02 10.027 permil + R(14C) HCO3- 7.64078e-15 0.64979 pmc + R(18O) CO3-2 1.99519e-03 -4.9897 permil + R(13C) CO3-2 1.12761e-02 8.5772 permil + R(14C) CO3-2 7.61887e-15 0.64792 pmc + R(13C) CH4(aq) 1.11949e-02 1.3154 permil + R(14C) CH4(aq) 7.50955e-15 0.63863 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12018e-02 1.9349 permil - R(14C) Calcite 7.60871e-15 0.64706 pmc + R(13C) Calcite 1.13147e-02 12.027 permil + R(14C) Calcite 7.67098e-15 0.65236 pmc --------------------------------Isotope Alphas--------------------------------- @@ -16532,41 +16795,41 @@ 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 -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 -1.775e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6782e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.4377e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 4.413e-17 4.400e-17 + [13C] 6.584e-05 6.565e-05 + [14C] 4.448e-17 4.435e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.094 Adjusted to redox equilibrium + pe = -2.056 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 40 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16578,128 +16841,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.738e-18 - CH4 1.738e-18 1.741e-18 -17.760 -17.759 0.001 (0) -C(4) 5.840e-03 +C(-4) 8.577e-19 + CH4 8.577e-19 8.591e-19 -18.067 -18.066 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.305e-13 - H2 1.153e-13 1.155e-13 -12.938 -12.938 0.001 (0) + CaH[13C]O3+ 1.121e-06 1.029e-06 -5.950 -5.988 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.157e-08 6.167e-08 -7.211 -7.210 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 1.932e-13 + H2 9.662e-14 9.678e-14 -13.015 -13.014 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.507 -66.507 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.906 -68.906 0.001 (0) -[13C](-4) 1.926e-20 - [13C]H4 1.926e-20 1.929e-20 -19.715 -19.715 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 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.294e-32 - [14C]H4 1.294e-32 1.297e-32 -31.888 -31.887 0.001 (0) -[14C](4) 4.413e-17 - H[14C]O3- 3.565e-17 3.261e-17 -16.448 -16.487 -0.039 (0) - [14C]O2 7.417e-18 7.429e-18 -17.130 -17.129 0.001 (0) - CaH[14C]O3+ 7.527e-19 6.905e-19 -18.123 -18.161 -0.037 (0) - H[14C][18O]O2- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) - H[14C]O[18O]O- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) - H[14C]O2[18O]- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) - Ca[14C]O3 4.126e-20 4.133e-20 -19.384 -19.384 0.001 (0) - [14C]O[18O] 3.084e-20 3.089e-20 -19.511 -19.510 0.001 (0) - [14C]O3-2 2.117e-20 1.483e-20 -19.674 -19.829 -0.155 (0) - CaH[14C]O2[18O]+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) - CaH[14C][18O]O2+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) - CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) - Ca[14C]O2[18O] 2.470e-22 2.474e-22 -21.607 -21.607 0.001 (0) - H[14C][18O]2O- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) - H[14C][18O]O[18O]- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) - H[14C]O[18O]2- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) - [14C]O2[18O]-2 1.267e-22 8.876e-23 -21.897 -22.052 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.354 -66.353 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.753 -68.752 0.001 (0) +[13C](-4) 9.601e-21 + [13C]H4 9.601e-21 9.617e-21 -20.018 -20.017 0.001 (0) +[13C](4) 6.584e-05 + H[13C]O3- 5.311e-05 4.859e-05 -4.275 -4.313 -0.039 (0) + [13C]O2 1.115e-05 1.116e-05 -4.953 -4.952 0.001 (0) + CaH[13C]O3+ 1.121e-06 1.029e-06 -5.950 -5.988 -0.037 (0) + H[13C]O2[18O]- 1.060e-07 9.694e-08 -6.975 -7.014 -0.039 (0) + H[13C]O[18O]O- 1.060e-07 9.694e-08 -6.975 -7.014 -0.039 (0) + H[13C][18O]O2- 1.060e-07 9.694e-08 -6.975 -7.014 -0.039 (0) + Ca[13C]O3 6.157e-08 6.167e-08 -7.211 -7.210 0.001 (0) + [13C]O[18O] 4.635e-08 4.643e-08 -7.334 -7.333 0.001 (0) + [13C]O3-2 3.158e-08 2.212e-08 -7.501 -7.655 -0.155 (0) + CaH[13C][18O]O2+ 2.237e-09 2.053e-09 -8.650 -8.688 -0.037 (0) + CaH[13C]O2[18O]+ 2.237e-09 2.053e-09 -8.650 -8.688 -0.037 (0) + CaH[13C]O[18O]O+ 2.237e-09 2.053e-09 -8.650 -8.688 -0.037 (0) + Ca[13C]O2[18O] 3.685e-10 3.691e-10 -9.434 -9.433 0.001 (0) + H[13C][18O]O[18O]- 2.114e-10 1.934e-10 -9.675 -9.714 -0.039 (0) + H[13C]O[18O]2- 2.114e-10 1.934e-10 -9.675 -9.714 -0.039 (0) + H[13C][18O]2O- 2.114e-10 1.934e-10 -9.675 -9.714 -0.039 (0) + [13C]O2[18O]-2 1.890e-10 1.324e-10 -9.723 -9.878 -0.155 (0) +[14C](-4) 6.441e-33 + [14C]H4 6.441e-33 6.451e-33 -32.191 -32.190 0.001 (0) +[14C](4) 4.448e-17 + H[14C]O3- 3.593e-17 3.287e-17 -16.444 -16.483 -0.039 (0) + [14C]O2 7.477e-18 7.489e-18 -17.126 -17.126 0.001 (0) + CaH[14C]O3+ 7.588e-19 6.961e-19 -18.120 -18.157 -0.037 (0) + H[14C][18O]O2- 7.169e-20 6.559e-20 -19.145 -19.183 -0.039 (0) + H[14C]O2[18O]- 7.169e-20 6.559e-20 -19.145 -19.183 -0.039 (0) + H[14C]O[18O]O- 7.169e-20 6.559e-20 -19.145 -19.183 -0.039 (0) + Ca[14C]O3 4.160e-20 4.167e-20 -19.381 -19.380 0.001 (0) + [14C]O[18O] 3.109e-20 3.114e-20 -19.507 -19.507 0.001 (0) + [14C]O3-2 2.134e-20 1.495e-20 -19.671 -19.825 -0.155 (0) + CaH[14C]O[18O]O+ 1.514e-21 1.389e-21 -20.820 -20.857 -0.037 (0) + CaH[14C]O2[18O]+ 1.514e-21 1.389e-21 -20.820 -20.857 -0.037 (0) + CaH[14C][18O]O2+ 1.514e-21 1.389e-21 -20.820 -20.857 -0.037 (0) + Ca[14C]O2[18O] 2.490e-22 2.494e-22 -21.604 -21.603 0.001 (0) + H[14C][18O]O[18O]- 1.430e-22 1.309e-22 -21.845 -21.883 -0.039 (0) + H[14C][18O]2O- 1.430e-22 1.309e-22 -21.845 -21.883 -0.039 (0) + H[14C]O[18O]2- 1.430e-22 1.309e-22 -21.845 -21.883 -0.039 (0) + [14C]O2[18O]-2 1.277e-22 8.948e-23 -21.894 -22.048 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.906 -68.906 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.907 -71.907 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.753 -68.752 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.754 -71.753 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.85 -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) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.03 -31.89 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -17.16 -20.02 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.02 -22.53 -1.50 [14C][18O]2 + [14C]H4(g) -29.33 -32.19 -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) -69.62 -71.91 -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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C]O2[18O](s) -4.16 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.19 -14.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.34 -8.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.13 -5.93 8.19 Ca[14C]O3 + Ca[14C]O2[18O](s) -16.33 -8.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.12 -5.93 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.02 -11.33 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.90 -17.76 -2.86 CH4 + CH4(g) -15.21 -18.07 -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) -9.79 -12.94 -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) -63.61 -66.51 -2.89 O2 - O[18O](g) -66.31 -69.21 -2.89 O[18O] + O2(g) -63.46 -66.35 -2.89 O2 + O[18O](g) -66.16 -69.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16765,39 +17028,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 3.44e-18 3.44e-18 6.89e-15 - Ca[14C]O2[18O](s) 2.12e-20 2.12e-20 4.24e-17 - Ca[14C]O[18O]2(s) 4.35e-23 4.35e-23 8.71e-20 - Ca[14C][18O]3(s) 2.98e-26 2.88e-26 5.96e-23 + Ca[13C]O3(s) 5.56e-06 5.56e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.42e-08 3.42e-08 6.84e-05 + Ca[13C]O[18O]2(s) 7.02e-11 7.02e-11 1.40e-07 + Ca[13C][18O]3(s) 4.80e-14 4.80e-14 9.61e-11 + Ca[14C]O3(s) 3.47e-18 3.47e-18 6.95e-15 + Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C]O[18O]2(s) 4.39e-23 4.39e-23 8.78e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9878 permil - R(13C) 1.11633e-02 -1.5137 permil - R(14C) 6.96111e-15 0.59199 pmc - R(18O) H2O(l) 1.99520e-03 -4.9893 permil + R(18O) 1.99520e-03 -4.9881 permil + R(13C) 1.12669e-02 7.7539 permil + R(14C) 7.02150e-15 0.59712 pmc + R(18O) H2O(l) 1.99519e-03 -4.9896 permil R(18O) OH- 1.92123e-03 -41.877 permil - R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.10834e-02 -8.6595 permil - R(14C) CO2(aq) 6.86176e-15 0.58354 pmc - R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9893 permil - R(13C) HCO3- 1.11798e-02 -0.034937 permil - R(14C) HCO3- 6.98167e-15 0.59374 pmc - R(18O) CO3-2 1.99520e-03 -4.9893 permil - R(13C) CO3-2 1.11638e-02 -1.47 permil - R(14C) CO3-2 6.96165e-15 0.59203 pmc - R(13C) CH4(aq) 1.10834e-02 -8.6595 permil - R(14C) CH4(aq) 6.86176e-15 0.58354 pmc + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.11863e-02 0.54187 permil + R(14C) CO2(aq) 6.92128e-15 0.5886 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9896 permil + R(13C) HCO3- 1.12836e-02 9.2465 permil + R(14C) HCO3- 7.04224e-15 0.59889 pmc + R(18O) CO3-2 1.99519e-03 -4.9896 permil + R(13C) CO3-2 1.12674e-02 7.7981 permil + R(14C) CO3-2 7.02204e-15 0.59717 pmc + R(13C) CH4(aq) 1.11863e-02 0.54187 permil + R(14C) CH4(aq) 6.92128e-15 0.5886 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12020e-02 1.9456 permil - R(14C) Calcite 7.00936e-15 0.59609 pmc + R(13C) Calcite 1.13059e-02 11.245 permil + R(14C) Calcite 7.02689e-15 0.59758 pmc --------------------------------Isotope Alphas--------------------------------- @@ -16808,41 +17071,41 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.6628e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7252e-09 0 Alpha 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 -2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.774e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-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 +Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 4.065e-17 4.053e-17 + [13C] 6.579e-05 6.560e-05 + [14C] 4.100e-17 4.088e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.171 Adjusted to redox equilibrium + pe = -2.095 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16854,112 +17117,112 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.157e-18 - CH4 7.157e-18 7.168e-18 -17.145 -17.145 0.001 (0) -C(4) 5.840e-03 +C(-4) 1.755e-18 + CH4 1.755e-18 1.758e-18 -17.756 -17.755 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.284e-13 - H2 1.642e-13 1.645e-13 -12.785 -12.784 0.001 (0) + CaH[13C]O3+ 1.121e-06 1.028e-06 -5.951 -5.988 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.152e-08 6.162e-08 -7.211 -7.210 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 2.311e-13 + H2 1.156e-13 1.158e-13 -12.937 -12.936 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.815 -66.814 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.214 -69.213 0.001 (0) -[13C](-4) 7.932e-20 - [13C]H4 7.932e-20 7.945e-20 -19.101 -19.100 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.911e-32 - [14C]H4 4.911e-32 4.919e-32 -31.309 -31.308 0.001 (0) -[14C](4) 4.065e-17 - H[14C]O3- 3.284e-17 3.004e-17 -16.484 -16.522 -0.039 (0) - [14C]O2 6.833e-18 6.844e-18 -17.165 -17.165 0.001 (0) - CaH[14C]O3+ 6.934e-19 6.361e-19 -18.159 -18.196 -0.037 (0) - H[14C][18O]O2- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) - H[14C]O[18O]O- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) - H[14C]O2[18O]- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) - Ca[14C]O3 3.801e-20 3.808e-20 -19.420 -19.419 0.001 (0) - [14C]O[18O] 2.841e-20 2.846e-20 -19.546 -19.546 0.001 (0) - [14C]O3-2 1.950e-20 1.366e-20 -19.710 -19.865 -0.155 (0) - CaH[14C]O2[18O]+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) - CaH[14C][18O]O2+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) - CaH[14C]O[18O]O+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) - Ca[14C]O2[18O] 2.275e-22 2.279e-22 -21.643 -21.642 0.001 (0) - H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) - H[14C]O[18O]2- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) - H[14C][18O]2O- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) - [14C]O2[18O]-2 1.167e-22 8.177e-23 -21.933 -22.087 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.510 -66.509 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.909 -68.908 0.001 (0) +[13C](-4) 1.963e-20 + [13C]H4 1.963e-20 1.966e-20 -19.707 -19.706 0.001 (0) +[13C](4) 6.579e-05 + H[13C]O3- 5.307e-05 4.855e-05 -4.275 -4.314 -0.039 (0) + [13C]O2 1.114e-05 1.116e-05 -4.953 -4.952 0.001 (0) + CaH[13C]O3+ 1.121e-06 1.028e-06 -5.951 -5.988 -0.037 (0) + H[13C]O[18O]O- 1.059e-07 9.686e-08 -6.975 -7.014 -0.039 (0) + H[13C][18O]O2- 1.059e-07 9.686e-08 -6.975 -7.014 -0.039 (0) + H[13C]O2[18O]- 1.059e-07 9.686e-08 -6.975 -7.014 -0.039 (0) + Ca[13C]O3 6.152e-08 6.162e-08 -7.211 -7.210 0.001 (0) + [13C]O[18O] 4.632e-08 4.639e-08 -7.334 -7.334 0.001 (0) + [13C]O3-2 3.156e-08 2.211e-08 -7.501 -7.655 -0.155 (0) + CaH[13C]O2[18O]+ 2.236e-09 2.051e-09 -8.651 -8.688 -0.037 (0) + CaH[13C]O[18O]O+ 2.236e-09 2.051e-09 -8.651 -8.688 -0.037 (0) + CaH[13C][18O]O2+ 2.236e-09 2.051e-09 -8.651 -8.688 -0.037 (0) + Ca[13C]O2[18O] 3.682e-10 3.688e-10 -9.434 -9.433 0.001 (0) + H[13C][18O]O[18O]- 2.112e-10 1.933e-10 -9.675 -9.714 -0.039 (0) + H[13C]O[18O]2- 2.112e-10 1.933e-10 -9.675 -9.714 -0.039 (0) + H[13C][18O]2O- 2.112e-10 1.933e-10 -9.675 -9.714 -0.039 (0) + [13C]O2[18O]-2 1.889e-10 1.323e-10 -9.724 -9.878 -0.155 (0) +[14C](-4) 1.215e-32 + [14C]H4 1.215e-32 1.217e-32 -31.916 -31.915 0.001 (0) +[14C](4) 4.100e-17 + H[14C]O3- 3.312e-17 3.030e-17 -16.480 -16.519 -0.039 (0) + [14C]O2 6.891e-18 6.903e-18 -17.162 -17.161 0.001 (0) + CaH[14C]O3+ 6.994e-19 6.416e-19 -18.155 -18.193 -0.037 (0) + H[14C][18O]O2- 6.608e-20 6.045e-20 -19.180 -19.219 -0.039 (0) + H[14C]O2[18O]- 6.608e-20 6.045e-20 -19.180 -19.219 -0.039 (0) + H[14C]O[18O]O- 6.608e-20 6.045e-20 -19.180 -19.219 -0.039 (0) + Ca[14C]O3 3.834e-20 3.840e-20 -19.416 -19.416 0.001 (0) + [14C]O[18O] 2.866e-20 2.870e-20 -19.543 -19.542 0.001 (0) + [14C]O3-2 1.967e-20 1.378e-20 -19.706 -19.861 -0.155 (0) + CaH[14C]O[18O]O+ 1.395e-21 1.280e-21 -20.855 -20.893 -0.037 (0) + CaH[14C]O2[18O]+ 1.395e-21 1.280e-21 -20.855 -20.893 -0.037 (0) + CaH[14C][18O]O2+ 1.395e-21 1.280e-21 -20.855 -20.893 -0.037 (0) + Ca[14C]O2[18O] 2.295e-22 2.299e-22 -21.639 -21.639 0.001 (0) + H[14C][18O]2O- 1.318e-22 1.206e-22 -21.880 -21.919 -0.039 (0) + H[14C]O[18O]2- 1.318e-22 1.206e-22 -21.880 -21.919 -0.039 (0) + H[14C][18O]O[18O]- 1.318e-22 1.206e-22 -21.880 -21.919 -0.039 (0) + [14C]O2[18O]-2 1.177e-22 8.247e-23 -21.929 -22.084 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.214 -69.213 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.215 -72.214 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.909 -68.908 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.910 -71.909 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.24 -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] + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -16.85 -19.71 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -28.45 -31.31 -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) -69.92 -72.21 -2.29 [18O]2 + [14C]H4(g) -29.05 -31.91 -2.86 [14C]H4 + [14C]O2(g) -15.69 -17.16 -1.47 [14C]O2 + [14C]O[18O](g) -18.07 -19.86 -1.79 [14C]O[18O] + [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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C]O2[18O](s) -4.16 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.22 -14.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.37 -8.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.16 -5.97 8.19 Ca[14C]O3 @@ -16968,14 +17231,14 @@ 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) -14.28 -17.14 -2.86 CH4 + CH4(g) -14.90 -17.76 -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) -9.63 -12.78 -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) -63.92 -66.81 -2.89 O2 - O[18O](g) -66.62 -69.51 -2.89 O[18O] + O2(g) -63.62 -66.51 -2.89 O2 + O[18O](g) -66.32 -69.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17041,39 +17304,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 3.17e-18 3.17e-18 6.35e-15 - Ca[14C]O2[18O](s) 1.95e-20 1.95e-20 3.91e-17 - Ca[14C]O[18O]2(s) 4.01e-23 4.01e-23 8.02e-20 - Ca[14C][18O]3(s) 2.74e-26 2.64e-26 5.49e-23 + Ca[13C]O3(s) 5.55e-06 5.55e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.42e-08 3.42e-08 6.84e-05 + Ca[13C]O[18O]2(s) 7.02e-11 7.02e-11 1.40e-07 + Ca[13C][18O]3(s) 4.80e-14 4.80e-14 9.60e-11 + Ca[14C]O3(s) 3.20e-18 3.20e-18 6.40e-15 + Ca[14C]O2[18O](s) 1.97e-20 1.97e-20 3.94e-17 + Ca[14C]O[18O]2(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9876 permil - R(13C) 1.11634e-02 -1.5039 permil - R(14C) 6.41277e-15 0.54536 pmc - R(18O) H2O(l) 1.99520e-03 -4.9891 permil + R(18O) 1.99520e-03 -4.9879 permil + R(13C) 1.12589e-02 7.036 permil + R(14C) 6.46835e-15 0.55008 pmc + R(18O) H2O(l) 1.99520e-03 -4.9895 permil R(18O) OH- 1.92123e-03 -41.877 permil - R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.10835e-02 -8.6497 permil - R(14C) CO2(aq) 6.32125e-15 0.53757 pmc + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.11783e-02 -0.17088 permil + R(14C) CO2(aq) 6.37603e-15 0.54223 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9891 permil - R(13C) HCO3- 1.11799e-02 -0.025043 permil - R(14C) HCO3- 6.43171e-15 0.54697 pmc - R(18O) CO3-2 1.99520e-03 -4.9891 permil - R(13C) CO3-2 1.11639e-02 -1.4601 permil - R(14C) CO3-2 6.41327e-15 0.5454 pmc - R(13C) CH4(aq) 1.10835e-02 -8.6497 permil - R(14C) CH4(aq) 6.32125e-15 0.53757 pmc + R(18O) HCO3- 1.99520e-03 -4.9895 permil + R(13C) HCO3- 1.12755e-02 8.5275 permil + R(14C) HCO3- 6.48746e-15 0.55171 pmc + R(18O) CO3-2 1.99520e-03 -4.9895 permil + R(13C) CO3-2 1.12594e-02 7.0802 permil + R(14C) CO3-2 6.46885e-15 0.55012 pmc + R(13C) CH4(aq) 1.11783e-02 -0.17088 permil + R(14C) CH4(aq) 6.37603e-15 0.54223 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12021e-02 1.9556 permil - R(14C) Calcite 6.45722e-15 0.54914 pmc + R(13C) Calcite 1.12979e-02 10.525 permil + R(14C) Calcite 6.51310e-15 0.55389 pmc --------------------------------Isotope Alphas--------------------------------- @@ -17084,41 +17347,41 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-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 -1.5808e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6092e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.0428e-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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 3.745e-17 3.734e-17 + [13C] 6.574e-05 6.555e-05 + [14C] 3.777e-17 3.766e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.204 Adjusted to redox equilibrium + pe = -2.073 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Iterations = 83 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17130,128 +17393,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.309e-17 - CH4 1.309e-17 1.311e-17 -16.883 -16.882 0.001 (0) -C(4) 5.840e-03 +C(-4) 1.178e-18 + CH4 1.178e-18 1.180e-18 -17.929 -17.928 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.819e-13 - H2 1.910e-13 1.913e-13 -12.719 -12.718 0.001 (0) + CaH[13C]O3+ 1.120e-06 1.027e-06 -5.951 -5.988 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.148e-08 6.158e-08 -7.211 -7.211 0.001 (0) + CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) +H(0) 2.092e-13 + H2 1.046e-13 1.048e-13 -12.980 -12.980 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.946 -66.945 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.345 -69.344 0.001 (0) -[13C](-4) 1.451e-19 - [13C]H4 1.451e-19 1.453e-19 -18.838 -18.838 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.274e-32 - [14C]H4 8.274e-32 8.288e-32 -31.082 -31.082 0.001 (0) -[14C](4) 3.745e-17 - H[14C]O3- 3.025e-17 2.768e-17 -16.519 -16.558 -0.039 (0) - [14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0) - CaH[14C]O3+ 6.388e-19 5.860e-19 -18.195 -18.232 -0.037 (0) - H[14C][18O]O2- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) - H[14C]O[18O]O- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) - H[14C]O2[18O]- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) - Ca[14C]O3 3.502e-20 3.508e-20 -19.456 -19.455 0.001 (0) - [14C]O[18O] 2.618e-20 2.622e-20 -19.582 -19.581 0.001 (0) - [14C]O3-2 1.796e-20 1.258e-20 -19.746 -19.900 -0.155 (0) - CaH[14C]O2[18O]+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) - CaH[14C][18O]O2+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) - CaH[14C]O[18O]O+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) - Ca[14C]O2[18O] 2.096e-22 2.100e-22 -21.679 -21.678 0.001 (0) - H[14C]O[18O]2- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) - H[14C][18O]2O- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) - H[14C][18O]O[18O]- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) - [14C]O2[18O]-2 1.075e-22 7.533e-23 -21.968 -22.123 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.423 -66.422 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.822 -68.821 0.001 (0) +[13C](-4) 1.317e-20 + [13C]H4 1.317e-20 1.319e-20 -19.881 -19.880 0.001 (0) +[13C](4) 6.574e-05 + H[13C]O3- 5.303e-05 4.851e-05 -4.275 -4.314 -0.039 (0) + [13C]O2 1.113e-05 1.115e-05 -4.953 -4.953 0.001 (0) + CaH[13C]O3+ 1.120e-06 1.027e-06 -5.951 -5.988 -0.037 (0) + H[13C][18O]O2- 1.058e-07 9.680e-08 -6.976 -7.014 -0.039 (0) + H[13C]O2[18O]- 1.058e-07 9.680e-08 -6.976 -7.014 -0.039 (0) + H[13C]O[18O]O- 1.058e-07 9.680e-08 -6.976 -7.014 -0.039 (0) + Ca[13C]O3 6.148e-08 6.158e-08 -7.211 -7.211 0.001 (0) + [13C]O[18O] 4.628e-08 4.636e-08 -7.335 -7.334 0.001 (0) + [13C]O3-2 3.154e-08 2.209e-08 -7.501 -7.656 -0.155 (0) + CaH[13C]O[18O]O+ 2.234e-09 2.050e-09 -8.651 -8.688 -0.037 (0) + CaH[13C][18O]O2+ 2.234e-09 2.050e-09 -8.651 -8.688 -0.037 (0) + CaH[13C]O2[18O]+ 2.234e-09 2.050e-09 -8.651 -8.688 -0.037 (0) + Ca[13C]O2[18O] 3.680e-10 3.686e-10 -9.434 -9.433 0.001 (0) + H[13C][18O]O[18O]- 2.111e-10 1.931e-10 -9.676 -9.714 -0.039 (0) + H[13C]O[18O]2- 2.111e-10 1.931e-10 -9.676 -9.714 -0.039 (0) + H[13C][18O]2O- 2.111e-10 1.931e-10 -9.676 -9.714 -0.039 (0) + [13C]O2[18O]-2 1.888e-10 1.322e-10 -9.724 -9.879 -0.155 (0) +[14C](-4) 7.511e-33 + [14C]H4 7.511e-33 7.523e-33 -32.124 -32.124 0.001 (0) +[14C](4) 3.777e-17 + H[14C]O3- 3.051e-17 2.791e-17 -16.516 -16.554 -0.039 (0) + [14C]O2 6.349e-18 6.359e-18 -17.197 -17.197 0.001 (0) + CaH[14C]O3+ 6.443e-19 5.910e-19 -18.191 -18.228 -0.037 (0) + H[14C][18O]O2- 6.087e-20 5.569e-20 -19.216 -19.254 -0.039 (0) + H[14C]O2[18O]- 6.087e-20 5.569e-20 -19.216 -19.254 -0.039 (0) + H[14C]O[18O]O- 6.087e-20 5.569e-20 -19.216 -19.254 -0.039 (0) + Ca[14C]O3 3.532e-20 3.538e-20 -19.452 -19.451 0.001 (0) + [14C]O[18O] 2.640e-20 2.644e-20 -19.578 -19.578 0.001 (0) + [14C]O3-2 1.812e-20 1.269e-20 -19.742 -19.896 -0.155 (0) + CaH[14C]O[18O]O+ 1.285e-21 1.179e-21 -20.891 -20.928 -0.037 (0) + CaH[14C]O2[18O]+ 1.285e-21 1.179e-21 -20.891 -20.928 -0.037 (0) + CaH[14C][18O]O2+ 1.285e-21 1.179e-21 -20.891 -20.928 -0.037 (0) + Ca[14C]O2[18O] 2.114e-22 2.118e-22 -21.675 -21.674 0.001 (0) + H[14C]O[18O]2- 1.215e-22 1.111e-22 -21.916 -21.954 -0.039 (0) + H[14C][18O]O[18O]- 1.215e-22 1.111e-22 -21.916 -21.954 -0.039 (0) + H[14C][18O]2O- 1.215e-22 1.111e-22 -21.916 -21.954 -0.039 (0) + [14C]O2[18O]-2 1.084e-22 7.597e-23 -21.965 -22.119 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.345 -69.344 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.346 -72.345 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.822 -68.821 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.823 -71.822 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -28.22 -31.08 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -17.02 -19.88 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.09 -22.60 -1.50 [14C][18O]2 + [14C]H4(g) -29.26 -32.12 -2.86 [14C]H4 [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] - [18O]2(g) -70.05 -72.35 -2.29 [18O]2 + [18O]2(g) -69.53 -71.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.26 -14.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.41 -8.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.20 -6.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.10 -11.41 7.69 Ca[14C]O[18O]2 + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.26 -14.10 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.40 -8.70 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.19 -6.00 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.09 -11.40 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.02 -16.88 -2.86 CH4 + CH4(g) -15.07 -17.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 + H2(g) -9.83 -12.98 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.05 -66.95 -2.89 O2 - O[18O](g) -66.75 -69.65 -2.89 O[18O] + O2(g) -63.53 -66.42 -2.89 O2 + O[18O](g) -66.23 -69.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17317,39 +17580,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.92e-18 2.92e-18 5.85e-15 - Ca[14C]O2[18O](s) 1.80e-20 1.80e-20 3.60e-17 - Ca[14C]O[18O]2(s) 3.70e-23 3.69e-23 7.39e-20 - Ca[14C][18O]3(s) 2.53e-26 2.43e-26 5.06e-23 + Ca[13C]O3(s) 5.55e-06 5.55e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.42e-08 3.42e-08 6.83e-05 + Ca[13C]O[18O]2(s) 7.01e-11 7.01e-11 1.40e-07 + Ca[13C][18O]3(s) 4.80e-14 4.80e-14 9.60e-11 + Ca[14C]O3(s) 2.95e-18 2.95e-18 5.90e-15 + Ca[14C]O2[18O](s) 1.82e-20 1.82e-20 3.63e-17 + Ca[14C]O[18O]2(s) 3.73e-23 3.73e-23 7.45e-20 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9875 permil - R(13C) 1.11635e-02 -1.4948 permil - R(14C) 5.90762e-15 0.5024 pmc - R(18O) H2O(l) 1.99520e-03 -4.989 permil - R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) 1.99520e-03 -4.9878 permil + R(13C) 1.12515e-02 6.3745 permil + R(14C) 5.95878e-15 0.50675 pmc + R(18O) H2O(l) 1.99520e-03 -4.9893 permil + R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.10836e-02 -8.6406 permil - R(14C) CO2(aq) 5.82331e-15 0.49523 pmc + R(13C) CO2(aq) 1.11709e-02 -0.82765 permil + R(14C) CO2(aq) 5.87374e-15 0.49952 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.989 permil - R(13C) HCO3- 1.11800e-02 -0.015926 permil - R(14C) HCO3- 5.92507e-15 0.50388 pmc - R(18O) CO3-2 1.99520e-03 -4.989 permil - R(13C) CO3-2 1.11640e-02 -1.451 permil - R(14C) CO3-2 5.90808e-15 0.50244 pmc - R(13C) CH4(aq) 1.10836e-02 -8.6406 permil - R(14C) CH4(aq) 5.82331e-15 0.49523 pmc + R(18O) HCO3- 1.99520e-03 -4.9893 permil + R(13C) HCO3- 1.12681e-02 7.865 permil + R(14C) HCO3- 5.97638e-15 0.50824 pmc + R(18O) CO3-2 1.99520e-03 -4.9893 permil + R(13C) CO3-2 1.12520e-02 6.4187 permil + R(14C) CO3-2 5.95924e-15 0.50679 pmc + R(13C) CH4(aq) 1.11709e-02 -0.82765 permil + R(14C) CH4(aq) 5.87374e-15 0.49952 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12022e-02 1.9647 permil - R(14C) Calcite 5.94857e-15 0.50588 pmc + R(13C) Calcite 1.12905e-02 9.8613 permil + R(14C) Calcite 6.00008e-15 0.51026 pmc --------------------------------Isotope Alphas--------------------------------- @@ -17360,14 +17623,14 @@ 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 -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 -1.542e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7095e-09 0 Alpha 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 1.5543e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.9318e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17376,25 +17639,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 3.450e-17 3.440e-17 + [13C] 6.570e-05 6.551e-05 + [14C] 3.479e-17 3.469e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.217 Adjusted to redox equilibrium + pe = -2.122 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Iterations = 52 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17406,113 +17669,113 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.673e-17 - CH4 1.673e-17 1.676e-17 -16.777 -16.776 0.001 (0) -C(4) 5.840e-03 +C(-4) 2.922e-18 + CH4 2.922e-18 2.927e-18 -17.534 -17.534 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaH[13C]O3+ 1.119e-06 1.027e-06 -5.951 -5.989 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.144e-08 6.154e-08 -7.212 -7.211 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.061e-13 - H2 2.030e-13 2.034e-13 -12.692 -12.692 0.001 (0) +H(0) 2.625e-13 + H2 1.313e-13 1.315e-13 -12.882 -12.881 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.999 -66.998 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.398 -69.397 0.001 (0) -[13C](-4) 1.854e-19 - [13C]H4 1.854e-19 1.857e-19 -18.732 -18.731 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.741e-32 - [14C]H4 9.741e-32 9.757e-32 -31.011 -31.011 0.001 (0) -[14C](4) 3.450e-17 - H[14C]O3- 2.787e-17 2.550e-17 -16.555 -16.594 -0.039 (0) - [14C]O2 5.799e-18 5.808e-18 -17.237 -17.236 0.001 (0) - CaH[14C]O3+ 5.885e-19 5.398e-19 -18.230 -18.268 -0.037 (0) - H[14C][18O]O2- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) - H[14C]O[18O]O- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) - H[14C]O2[18O]- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) - Ca[14C]O3 3.226e-20 3.231e-20 -19.491 -19.491 0.001 (0) - [14C]O[18O] 2.411e-20 2.415e-20 -19.618 -19.617 0.001 (0) - [14C]O3-2 1.655e-20 1.159e-20 -19.781 -19.936 -0.155 (0) - CaH[14C]O2[18O]+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) - CaH[14C][18O]O2+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) - CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) - Ca[14C]O2[18O] 1.931e-22 1.934e-22 -21.714 -21.714 0.001 (0) - H[14C][18O]2O- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) - H[14C][18O]O[18O]- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) - H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) - [14C]O2[18O]-2 9.906e-23 6.939e-23 -22.004 -22.159 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.620 -66.620 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.019 -69.019 0.001 (0) +[13C](-4) 3.265e-20 + [13C]H4 3.265e-20 3.270e-20 -19.486 -19.485 0.001 (0) +[13C](4) 6.570e-05 + H[13C]O3- 5.299e-05 4.848e-05 -4.276 -4.314 -0.039 (0) + [13C]O2 1.112e-05 1.114e-05 -4.954 -4.953 0.001 (0) + CaH[13C]O3+ 1.119e-06 1.027e-06 -5.951 -5.989 -0.037 (0) + H[13C]O2[18O]- 1.057e-07 9.673e-08 -6.976 -7.014 -0.039 (0) + H[13C]O[18O]O- 1.057e-07 9.673e-08 -6.976 -7.014 -0.039 (0) + H[13C][18O]O2- 1.057e-07 9.673e-08 -6.976 -7.014 -0.039 (0) + Ca[13C]O3 6.144e-08 6.154e-08 -7.212 -7.211 0.001 (0) + [13C]O[18O] 4.625e-08 4.633e-08 -7.335 -7.334 0.001 (0) + [13C]O3-2 3.152e-08 2.208e-08 -7.501 -7.656 -0.155 (0) + CaH[13C][18O]O2+ 2.233e-09 2.048e-09 -8.651 -8.689 -0.037 (0) + CaH[13C]O2[18O]+ 2.233e-09 2.048e-09 -8.651 -8.689 -0.037 (0) + CaH[13C]O[18O]O+ 2.233e-09 2.048e-09 -8.651 -8.689 -0.037 (0) + Ca[13C]O2[18O] 3.677e-10 3.683e-10 -9.434 -9.434 0.001 (0) + H[13C][18O]O[18O]- 2.110e-10 1.930e-10 -9.676 -9.714 -0.039 (0) + H[13C]O[18O]2- 2.110e-10 1.930e-10 -9.676 -9.714 -0.039 (0) + H[13C][18O]2O- 2.110e-10 1.930e-10 -9.676 -9.714 -0.039 (0) + [13C]O2[18O]-2 1.886e-10 1.322e-10 -9.724 -9.879 -0.155 (0) +[14C](-4) 1.717e-32 + [14C]H4 1.717e-32 1.719e-32 -31.765 -31.765 0.001 (0) +[14C](4) 3.479e-17 + H[14C]O3- 2.811e-17 2.571e-17 -16.551 -16.590 -0.039 (0) + [14C]O2 5.848e-18 5.858e-18 -17.233 -17.232 0.001 (0) + CaH[14C]O3+ 5.935e-19 5.445e-19 -18.227 -18.264 -0.037 (0) + H[14C][18O]O2- 5.608e-20 5.130e-20 -19.251 -19.290 -0.039 (0) + H[14C]O2[18O]- 5.608e-20 5.130e-20 -19.251 -19.290 -0.039 (0) + H[14C]O[18O]O- 5.608e-20 5.130e-20 -19.251 -19.290 -0.039 (0) + Ca[14C]O3 3.254e-20 3.259e-20 -19.488 -19.487 0.001 (0) + [14C]O[18O] 2.432e-20 2.436e-20 -19.614 -19.613 0.001 (0) + [14C]O3-2 1.669e-20 1.169e-20 -19.778 -19.932 -0.155 (0) + CaH[14C]O[18O]O+ 1.184e-21 1.086e-21 -20.927 -20.964 -0.037 (0) + CaH[14C]O2[18O]+ 1.184e-21 1.086e-21 -20.927 -20.964 -0.037 (0) + CaH[14C][18O]O2+ 1.184e-21 1.086e-21 -20.927 -20.964 -0.037 (0) + Ca[14C]O2[18O] 1.948e-22 1.951e-22 -21.711 -21.710 0.001 (0) + H[14C][18O]O[18O]- 1.119e-22 1.024e-22 -21.951 -21.990 -0.039 (0) + H[14C][18O]2O- 1.119e-22 1.024e-22 -21.951 -21.990 -0.039 (0) + H[14C]O[18O]2- 1.119e-22 1.024e-22 -21.951 -21.990 -0.039 (0) + [14C]O2[18O]-2 9.991e-23 6.999e-23 -22.000 -22.155 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.398 -69.397 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.399 -72.398 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.019 -69.019 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.020 -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) -15.87 -18.73 -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) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -28.15 -31.01 -2.86 [14C]H4 - [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 - [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] - [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 + [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.13 -22.63 -1.50 [14C][18O]2 + [14C]H4(g) -28.90 -31.76 -2.86 [14C]H4 + [14C]O2(g) -15.76 -17.23 -1.47 [14C]O2 + [14C]O[18O](g) -18.15 -19.93 -1.79 [14C]O[18O] + [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] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.30 -14.14 8.15 Ca[14C][18O]3 + Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.29 -14.14 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.44 -8.74 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.23 -6.04 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.13 -11.44 7.69 Ca[14C]O[18O]2 @@ -17520,14 +17783,14 @@ 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) -13.92 -16.78 -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) -9.54 -12.69 -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) -64.11 -67.00 -2.89 O2 - O[18O](g) -66.81 -69.70 -2.89 O[18O] + O2(g) -63.73 -66.62 -2.89 O2 + O[18O](g) -66.43 -69.32 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17551,6 +17814,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 70. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -17593,39 +17862,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.69e-18 2.69e-18 5.39e-15 - Ca[14C]O2[18O](s) 1.66e-20 1.66e-20 3.32e-17 - Ca[14C]O[18O]2(s) 3.40e-23 3.40e-23 6.81e-20 - Ca[14C][18O]3(s) 2.33e-26 2.23e-26 4.66e-23 + Ca[13C]O3(s) 5.54e-06 5.54e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.83e-05 + Ca[13C]O[18O]2(s) 7.01e-11 7.01e-11 1.40e-07 + Ca[13C][18O]3(s) 4.80e-14 4.80e-14 9.59e-11 + Ca[14C]O3(s) 2.72e-18 2.72e-18 5.43e-15 + Ca[14C]O2[18O](s) 1.67e-20 1.67e-20 3.35e-17 + Ca[14C]O[18O]2(s) 3.43e-23 3.43e-23 6.87e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9873 permil - R(13C) 1.11636e-02 -1.4864 permil - R(14C) 5.44227e-15 0.46282 pmc - R(18O) H2O(l) 1.99520e-03 -4.9889 permil - R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) 1.99520e-03 -4.9877 permil + R(13C) 1.12447e-02 5.765 permil + R(14C) 5.48936e-15 0.46683 pmc + R(18O) H2O(l) 1.99520e-03 -4.9892 permil + R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.10837e-02 -8.6323 permil - R(14C) CO2(aq) 5.36459e-15 0.45622 pmc + R(13C) CO2(aq) 1.11642e-02 -1.4328 permil + R(14C) CO2(aq) 5.41101e-15 0.46016 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 -0.0075244 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 - R(14C) CO3-2 5.44269e-15 0.46286 pmc - R(13C) CH4(aq) 1.10837e-02 -8.6323 permil - R(14C) CH4(aq) 5.36459e-15 0.45622 pmc - R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12023e-02 1.9731 permil - R(14C) Calcite 5.47999e-15 0.46603 pmc + R(18O) HCO3- 1.99520e-03 -4.9892 permil + R(13C) HCO3- 1.12613e-02 7.2546 permil + R(14C) HCO3- 5.50557e-15 0.46821 pmc + R(18O) CO3-2 1.99520e-03 -4.9892 permil + R(13C) CO3-2 1.12451e-02 5.8091 permil + R(14C) CO3-2 5.48978e-15 0.46686 pmc + R(13C) CH4(aq) 1.11642e-02 -1.4328 permil + R(14C) CH4(aq) 5.41101e-15 0.46016 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12836e-02 9.2496 permil + R(14C) Calcite 5.52740e-15 0.47006 pmc --------------------------------Isotope Alphas--------------------------------- @@ -17636,14 +17905,14 @@ 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 -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 -1.6324e-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 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1213e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.3426e-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 @@ -17652,25 +17921,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 3.178e-17 3.169e-17 + [13C] 6.566e-05 6.547e-05 + [14C] 3.205e-17 3.196e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.198 Adjusted to redox equilibrium + pe = -2.163 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Iterations = 21 (122 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17682,128 +17951,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.175e-17 - CH4 1.175e-17 1.177e-17 -16.930 -16.929 0.001 (0) -C(4) 5.840e-03 +C(-4) 6.167e-18 + CH4 6.167e-18 6.177e-18 -17.210 -17.209 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaH[13C]O3+ 1.118e-06 1.026e-06 -5.951 -5.989 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.140e-08 6.150e-08 -7.212 -7.211 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.718e-13 - H2 1.859e-13 1.862e-13 -12.731 -12.730 0.001 (0) +H(0) 3.164e-13 + H2 1.582e-13 1.585e-13 -12.801 -12.800 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.922 -66.922 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.321 -69.321 0.001 (0) -[13C](-4) 1.303e-19 - [13C]H4 1.303e-19 1.305e-19 -18.885 -18.884 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.305e-32 - [14C]H4 6.305e-32 6.316e-32 -31.200 -31.200 0.001 (0) -[14C](4) 3.178e-17 - H[14C]O3- 2.567e-17 2.349e-17 -16.591 -16.629 -0.039 (0) - [14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0) - CaH[14C]O3+ 5.421e-19 4.973e-19 -18.266 -18.303 -0.037 (0) - H[14C][18O]O2- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) - H[14C]O[18O]O- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) - H[14C]O2[18O]- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) - Ca[14C]O3 2.972e-20 2.977e-20 -19.527 -19.526 0.001 (0) - [14C]O[18O] 2.221e-20 2.225e-20 -19.653 -19.653 0.001 (0) - [14C]O3-2 1.525e-20 1.068e-20 -19.817 -19.971 -0.155 (0) - CaH[14C]O2[18O]+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) - CaH[14C][18O]O2+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) - CaH[14C]O[18O]O+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) - Ca[14C]O2[18O] 1.779e-22 1.782e-22 -21.750 -21.749 0.001 (0) - H[14C][18O]O[18O]- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) - H[14C]O[18O]2- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) - H[14C][18O]2O- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) - [14C]O2[18O]-2 9.125e-23 6.393e-23 -22.040 -22.194 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.782 -66.782 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.181 -69.181 0.001 (0) +[13C](-4) 6.885e-20 + [13C]H4 6.885e-20 6.896e-20 -19.162 -19.161 0.001 (0) +[13C](4) 6.566e-05 + H[13C]O3- 5.296e-05 4.845e-05 -4.276 -4.315 -0.039 (0) + [13C]O2 1.112e-05 1.113e-05 -4.954 -4.953 0.001 (0) + CaH[13C]O3+ 1.118e-06 1.026e-06 -5.951 -5.989 -0.037 (0) + H[13C]O[18O]O- 1.057e-07 9.667e-08 -6.976 -7.015 -0.039 (0) + H[13C][18O]O2- 1.057e-07 9.667e-08 -6.976 -7.015 -0.039 (0) + H[13C]O2[18O]- 1.057e-07 9.667e-08 -6.976 -7.015 -0.039 (0) + Ca[13C]O3 6.140e-08 6.150e-08 -7.212 -7.211 0.001 (0) + [13C]O[18O] 4.622e-08 4.630e-08 -7.335 -7.334 0.001 (0) + [13C]O3-2 3.150e-08 2.206e-08 -7.502 -7.656 -0.155 (0) + CaH[13C]O2[18O]+ 2.231e-09 2.047e-09 -8.651 -8.689 -0.037 (0) + CaH[13C]O[18O]O+ 2.231e-09 2.047e-09 -8.651 -8.689 -0.037 (0) + CaH[13C][18O]O2+ 2.231e-09 2.047e-09 -8.651 -8.689 -0.037 (0) + Ca[13C]O2[18O] 3.675e-10 3.681e-10 -9.435 -9.434 0.001 (0) + H[13C][18O]O[18O]- 2.108e-10 1.929e-10 -9.676 -9.715 -0.039 (0) + H[13C]O[18O]2- 2.108e-10 1.929e-10 -9.676 -9.715 -0.039 (0) + H[13C][18O]2O- 2.108e-10 1.929e-10 -9.676 -9.715 -0.039 (0) + [13C]O2[18O]-2 1.885e-10 1.321e-10 -9.725 -9.879 -0.155 (0) +[14C](-4) 3.337e-32 + [14C]H4 3.337e-32 3.343e-32 -31.477 -31.476 0.001 (0) +[14C](4) 3.205e-17 + H[14C]O3- 2.589e-17 2.369e-17 -16.587 -16.625 -0.039 (0) + [14C]O2 5.388e-18 5.397e-18 -17.269 -17.268 0.001 (0) + CaH[14C]O3+ 5.468e-19 5.016e-19 -18.262 -18.300 -0.037 (0) + H[14C][18O]O2- 5.166e-20 4.726e-20 -19.287 -19.325 -0.039 (0) + H[14C]O2[18O]- 5.166e-20 4.726e-20 -19.287 -19.325 -0.039 (0) + H[14C]O[18O]O- 5.166e-20 4.726e-20 -19.287 -19.325 -0.039 (0) + Ca[14C]O3 2.997e-20 3.002e-20 -19.523 -19.523 0.001 (0) + [14C]O[18O] 2.240e-20 2.244e-20 -19.650 -19.649 0.001 (0) + [14C]O3-2 1.538e-20 1.077e-20 -19.813 -19.968 -0.155 (0) + CaH[14C]O[18O]O+ 1.091e-21 1.001e-21 -20.962 -21.000 -0.037 (0) + CaH[14C]O2[18O]+ 1.091e-21 1.001e-21 -20.962 -21.000 -0.037 (0) + CaH[14C][18O]O2+ 1.091e-21 1.001e-21 -20.962 -21.000 -0.037 (0) + Ca[14C]O2[18O] 1.794e-22 1.797e-22 -21.746 -21.745 0.001 (0) + H[14C][18O]2O- 1.031e-22 9.430e-23 -21.987 -22.025 -0.039 (0) + H[14C]O[18O]2- 1.031e-22 9.430e-23 -21.987 -22.025 -0.039 (0) + H[14C][18O]O[18O]- 1.031e-22 9.430e-23 -21.987 -22.025 -0.039 (0) + [14C]O2[18O]-2 9.204e-23 6.448e-23 -22.036 -22.191 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.321 -69.321 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.322 -72.322 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.181 -69.181 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.182 -72.182 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 - [13C]O2(g) -3.49 -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) -28.34 -31.20 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -16.30 -19.16 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.16 -22.67 -1.50 [14C][18O]2 + [14C]H4(g) -28.62 -31.48 -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) -70.03 -72.32 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.33 -14.18 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.48 -8.78 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.27 -6.08 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.17 -11.48 7.69 Ca[14C]O[18O]2 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.33 -14.17 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.48 -8.77 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.27 -6.07 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.16 -11.47 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -14.35 -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) -9.58 -12.73 -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) -64.03 -66.92 -2.89 O2 - O[18O](g) -66.73 -69.62 -2.89 O[18O] + O2(g) -63.89 -66.78 -2.89 O2 + O[18O](g) -66.59 -69.48 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17827,6 +18096,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 71. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -17869,39 +18144,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.48e-18 2.48e-18 4.96e-15 - Ca[14C]O2[18O](s) 1.53e-20 1.53e-20 3.06e-17 - Ca[14C]O[18O]2(s) 3.14e-23 3.14e-23 6.27e-20 - Ca[14C][18O]3(s) 2.15e-26 2.05e-26 4.29e-23 + Ca[13C]O3(s) 5.54e-06 5.54e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.82e-05 + Ca[13C]O[18O]2(s) 7.00e-11 7.00e-11 1.40e-07 + Ca[13C][18O]3(s) 4.79e-14 4.79e-14 9.59e-11 + Ca[14C]O3(s) 2.50e-18 2.50e-18 5.00e-15 + Ca[14C]O2[18O](s) 1.54e-20 1.54e-20 3.08e-17 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9872 permil - R(13C) 1.11637e-02 -1.4786 permil - R(14C) 5.01357e-15 0.42636 pmc - R(18O) H2O(l) 1.99520e-03 -4.9887 permil + R(18O) 1.99520e-03 -4.9875 permil + R(13C) 1.12384e-02 5.2033 permil + R(14C) 5.05692e-15 0.43005 pmc + R(18O) H2O(l) 1.99520e-03 -4.9891 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.10838e-02 -8.6246 permil - R(14C) CO2(aq) 4.94201e-15 0.42028 pmc + R(13C) CO2(aq) 1.11579e-02 -1.9905 permil + R(14C) CO2(aq) 4.98475e-15 0.42391 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 0.00021709 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 - R(14C) CO3-2 5.01395e-15 0.4264 pmc - R(13C) CH4(aq) 1.10838e-02 -8.6246 permil - R(14C) CH4(aq) 4.94201e-15 0.42028 pmc - R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12023e-02 1.9809 permil - R(14C) Calcite 5.04831e-15 0.42932 pmc + R(18O) HCO3- 1.99520e-03 -4.9891 permil + R(13C) HCO3- 1.12550e-02 6.6921 permil + R(14C) HCO3- 5.07186e-15 0.43132 pmc + R(18O) CO3-2 1.99520e-03 -4.9891 permil + R(13C) CO3-2 1.12389e-02 5.2474 permil + R(14C) CO3-2 5.05731e-15 0.43008 pmc + R(13C) CH4(aq) 1.11579e-02 -1.9905 permil + R(14C) CH4(aq) 4.98475e-15 0.42391 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12773e-02 8.686 permil + R(14C) Calcite 5.09191e-15 0.43303 pmc --------------------------------Isotope Alphas--------------------------------- @@ -17912,41 +18187,41 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7339e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6063e-09 0 Alpha 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 5.3291e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.5519e-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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 2.928e-17 2.919e-17 + [13C] 6.562e-05 6.543e-05 + [14C] 2.953e-17 2.944e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.165 Adjusted to redox equilibrium + pe = -2.199 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.449e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 + Iterations = 37 (138 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17958,113 +18233,113 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.423e-18 - CH4 6.423e-18 6.434e-18 -17.192 -17.192 0.001 (0) -C(4) 5.840e-03 +C(-4) 1.210e-17 + CH4 1.210e-17 1.212e-17 -16.917 -16.917 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaH[13C]O3+ 1.118e-06 1.025e-06 -5.952 -5.989 -0.037 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.136e-08 6.147e-08 -7.212 -7.211 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.197e-13 - H2 1.598e-13 1.601e-13 -12.796 -12.796 0.001 (0) +H(0) 3.745e-13 + H2 1.872e-13 1.876e-13 -12.728 -12.727 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.791 -66.791 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.190 -69.190 0.001 (0) -[13C](-4) 7.119e-20 - [13C]H4 7.119e-20 7.131e-20 -19.148 -19.147 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.174e-32 - [14C]H4 3.174e-32 3.180e-32 -31.498 -31.498 0.001 (0) -[14C](4) 2.928e-17 - H[14C]O3- 2.365e-17 2.164e-17 -16.626 -16.665 -0.039 (0) - [14C]O2 4.921e-18 4.929e-18 -17.308 -17.307 0.001 (0) - CaH[14C]O3+ 4.994e-19 4.581e-19 -18.302 -18.339 -0.037 (0) - H[14C][18O]O2- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) - H[14C]O[18O]O- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) - H[14C]O2[18O]- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) - Ca[14C]O3 2.738e-20 2.742e-20 -19.563 -19.562 0.001 (0) - [14C]O[18O] 2.046e-20 2.050e-20 -19.689 -19.688 0.001 (0) - [14C]O3-2 1.404e-20 9.839e-21 -19.852 -20.007 -0.155 (0) - CaH[14C]O2[18O]+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) - CaH[14C][18O]O2+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) - CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) - Ca[14C]O2[18O] 1.639e-22 1.641e-22 -21.785 -21.785 0.001 (0) - H[14C]O[18O]2- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) - H[14C][18O]2O- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) - H[14C][18O]O[18O]- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) - [14C]O2[18O]-2 8.407e-23 5.889e-23 -22.075 -22.230 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.929 -66.928 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.328 -69.327 0.001 (0) +[13C](-4) 1.350e-19 + [13C]H4 1.350e-19 1.352e-19 -18.870 -18.869 0.001 (0) +[13C](4) 6.562e-05 + H[13C]O3- 5.293e-05 4.843e-05 -4.276 -4.315 -0.039 (0) + [13C]O2 1.111e-05 1.113e-05 -4.954 -4.954 0.001 (0) + CaH[13C]O3+ 1.118e-06 1.025e-06 -5.952 -5.989 -0.037 (0) + H[13C][18O]O2- 1.056e-07 9.662e-08 -6.976 -7.015 -0.039 (0) + H[13C]O2[18O]- 1.056e-07 9.662e-08 -6.976 -7.015 -0.039 (0) + H[13C]O[18O]O- 1.056e-07 9.662e-08 -6.976 -7.015 -0.039 (0) + Ca[13C]O3 6.136e-08 6.147e-08 -7.212 -7.211 0.001 (0) + [13C]O[18O] 4.620e-08 4.628e-08 -7.335 -7.335 0.001 (0) + [13C]O3-2 3.148e-08 2.205e-08 -7.502 -7.657 -0.155 (0) + CaH[13C]O[18O]O+ 2.230e-09 2.046e-09 -8.652 -8.689 -0.037 (0) + CaH[13C][18O]O2+ 2.230e-09 2.046e-09 -8.652 -8.689 -0.037 (0) + CaH[13C]O2[18O]+ 2.230e-09 2.046e-09 -8.652 -8.689 -0.037 (0) + Ca[13C]O2[18O] 3.673e-10 3.679e-10 -9.435 -9.434 0.001 (0) + H[13C][18O]O[18O]- 2.107e-10 1.928e-10 -9.676 -9.715 -0.039 (0) + H[13C]O[18O]2- 2.107e-10 1.928e-10 -9.676 -9.715 -0.039 (0) + H[13C][18O]2O- 2.107e-10 1.928e-10 -9.676 -9.715 -0.039 (0) + [13C]O2[18O]-2 1.884e-10 1.320e-10 -9.725 -9.879 -0.155 (0) +[14C](-4) 6.030e-32 + [14C]H4 6.030e-32 6.040e-32 -31.220 -31.219 0.001 (0) +[14C](4) 2.953e-17 + H[14C]O3- 2.385e-17 2.182e-17 -16.622 -16.661 -0.039 (0) + [14C]O2 4.963e-18 4.972e-18 -17.304 -17.304 0.001 (0) + CaH[14C]O3+ 5.037e-19 4.621e-19 -18.298 -18.335 -0.037 (0) + H[14C][18O]O2- 4.759e-20 4.354e-20 -19.322 -19.361 -0.039 (0) + H[14C]O2[18O]- 4.759e-20 4.354e-20 -19.322 -19.361 -0.039 (0) + H[14C]O[18O]O- 4.759e-20 4.354e-20 -19.322 -19.361 -0.039 (0) + Ca[14C]O3 2.761e-20 2.766e-20 -19.559 -19.558 0.001 (0) + [14C]O[18O] 2.064e-20 2.067e-20 -19.685 -19.685 0.001 (0) + [14C]O3-2 1.417e-20 9.923e-21 -19.849 -20.003 -0.155 (0) + CaH[14C]O[18O]O+ 1.005e-21 9.219e-22 -20.998 -21.035 -0.037 (0) + CaH[14C]O2[18O]+ 1.005e-21 9.219e-22 -20.998 -21.035 -0.037 (0) + CaH[14C][18O]O2+ 1.005e-21 9.219e-22 -20.998 -21.035 -0.037 (0) + Ca[14C]O2[18O] 1.653e-22 1.656e-22 -21.782 -21.781 0.001 (0) + H[14C]O[18O]2- 9.496e-23 8.687e-23 -22.022 -22.061 -0.039 (0) + H[14C][18O]O[18O]- 9.496e-23 8.687e-23 -22.022 -22.061 -0.039 (0) + H[14C][18O]2O- 9.496e-23 8.687e-23 -22.022 -22.061 -0.039 (0) + [14C]O2[18O]-2 8.479e-23 5.940e-23 -22.072 -22.226 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.190 -69.190 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.191 -72.191 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.328 -69.327 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.329 -72.328 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.29 -19.15 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 - [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 - [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 - [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] - [18O]2(g) -69.90 -72.19 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -16.01 -18.87 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.20 -22.70 -1.50 [14C][18O]2 + [14C]H4(g) -28.36 -31.22 -2.86 [14C]H4 + [14C]O2(g) -15.83 -17.30 -1.47 [14C]O2 + [14C]O[18O](g) -18.22 -20.00 -1.79 [14C]O[18O] + [18O]2(g) -70.04 -72.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.36 -14.21 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.51 -8.81 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.30 -6.11 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.20 -11.51 7.69 Ca[14C]O[18O]2 @@ -18072,14 +18347,14 @@ 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) -14.33 -17.19 -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) -9.65 -12.80 -3.15 H2 + H2(g) -9.58 -12.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.90 -66.79 -2.89 O2 - O[18O](g) -66.60 -69.49 -2.89 O[18O] + O2(g) -64.04 -66.93 -2.89 O2 + O[18O](g) -66.74 -69.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18103,6 +18378,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 72. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18145,39 +18426,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.29e-18 2.29e-18 4.57e-15 - Ca[14C]O2[18O](s) 1.41e-20 1.41e-20 2.81e-17 - Ca[14C]O[18O]2(s) 2.89e-23 2.89e-23 5.78e-20 - Ca[14C][18O]3(s) 1.98e-26 1.88e-26 3.95e-23 + Ca[13C]O3(s) 5.54e-06 5.54e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.82e-05 + Ca[13C]O[18O]2(s) 7.00e-11 7.00e-11 1.40e-07 + Ca[13C][18O]3(s) 4.79e-14 4.79e-14 9.58e-11 + Ca[14C]O3(s) 2.31e-18 2.31e-18 4.61e-15 + Ca[14C]O2[18O](s) 1.42e-20 1.42e-20 2.84e-17 + Ca[14C]O[18O]2(s) 2.91e-23 2.91e-23 5.83e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9871 permil - R(13C) 1.11637e-02 -1.4715 permil - R(14C) 4.61864e-15 0.39278 pmc - R(18O) H2O(l) 1.99520e-03 -4.9886 permil + R(18O) 1.99520e-03 -4.9874 permil + R(13C) 1.12326e-02 4.6857 permil + R(14C) 4.65855e-15 0.39617 pmc + R(18O) H2O(l) 1.99520e-03 -4.9889 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.10839e-02 -8.6176 permil - 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 0.0073508 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 - R(14C) CO3-2 4.61899e-15 0.39281 pmc - R(13C) CH4(aq) 1.10839e-02 -8.6176 permil - R(14C) CH4(aq) 4.55272e-15 0.38717 pmc + R(13C) CO2(aq) 1.11522e-02 -2.5044 permil + R(14C) CO2(aq) 4.59206e-15 0.39052 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9889 permil + R(13C) HCO3- 1.12492e-02 6.1737 permil + R(14C) HCO3- 4.67231e-15 0.39734 pmc + R(18O) CO3-2 1.99520e-03 -4.9889 permil + R(13C) CO3-2 1.12331e-02 4.7298 permil + R(14C) CO3-2 4.65891e-15 0.3962 pmc + R(13C) CH4(aq) 1.11522e-02 -2.5044 permil + R(14C) CH4(aq) 4.59206e-15 0.39052 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12024e-02 1.988 permil - R(14C) Calcite 4.65065e-15 0.3955 pmc + R(13C) Calcite 1.12715e-02 8.1666 permil + R(14C) Calcite 4.69084e-15 0.39892 pmc --------------------------------Isotope Alphas--------------------------------- @@ -18188,14 +18469,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 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 -1.6298e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7628e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18204,25 +18485,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 2.697e-17 2.689e-17 + [13C] 6.559e-05 6.540e-05 + [14C] 2.720e-17 2.712e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.144 Adjusted to redox equilibrium + pe = -2.240 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.449e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 44 (145 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18234,128 +18515,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.343e-18 - CH4 4.343e-18 4.351e-18 -17.362 -17.361 0.001 (0) -C(4) 5.840e-03 +C(-4) 2.547e-17 + CH4 2.547e-17 2.552e-17 -16.594 -16.593 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaH[13C]O3+ 1.117e-06 1.025e-06 -5.952 -5.989 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.133e-08 6.143e-08 -7.212 -7.212 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.899e-13 - H2 1.449e-13 1.452e-13 -12.839 -12.838 0.001 (0) +H(0) 4.511e-13 + H2 2.256e-13 2.259e-13 -12.647 -12.646 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.706 -66.706 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.105 -69.105 0.001 (0) -[13C](-4) 4.814e-20 - [13C]H4 4.814e-20 4.822e-20 -19.317 -19.317 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.977e-32 - [14C]H4 1.977e-32 1.981e-32 -31.704 -31.703 0.001 (0) -[14C](4) 2.697e-17 - H[14C]O3- 2.179e-17 1.993e-17 -16.662 -16.700 -0.039 (0) - [14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0) - CaH[14C]O3+ 4.601e-19 4.220e-19 -18.337 -18.375 -0.037 (0) - H[14C][18O]O2- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) - H[14C]O[18O]O- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) - H[14C]O2[18O]- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) - Ca[14C]O3 2.522e-20 2.526e-20 -19.598 -19.598 0.001 (0) - [14C]O[18O] 1.885e-20 1.888e-20 -19.725 -19.724 0.001 (0) - [14C]O3-2 1.294e-20 9.064e-21 -19.888 -20.043 -0.155 (0) - CaH[14C]O2[18O]+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) - CaH[14C][18O]O2+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) - CaH[14C]O[18O]O+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) - Ca[14C]O2[18O] 1.510e-22 1.512e-22 -21.821 -21.820 0.001 (0) - H[14C][18O]2O- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) - H[14C][18O]O[18O]- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) - H[14C]O[18O]2- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) - [14C]O2[18O]-2 7.744e-23 5.425e-23 -22.111 -22.266 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.090 -67.090 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.489 -69.489 0.001 (0) +[13C](-4) 2.841e-19 + [13C]H4 2.841e-19 2.846e-19 -18.547 -18.546 0.001 (0) +[13C](4) 6.559e-05 + H[13C]O3- 5.291e-05 4.840e-05 -4.276 -4.315 -0.039 (0) + [13C]O2 1.110e-05 1.112e-05 -4.955 -4.954 0.001 (0) + CaH[13C]O3+ 1.117e-06 1.025e-06 -5.952 -5.989 -0.037 (0) + H[13C]O2[18O]- 1.056e-07 9.657e-08 -6.977 -7.015 -0.039 (0) + H[13C]O[18O]O- 1.056e-07 9.657e-08 -6.977 -7.015 -0.039 (0) + H[13C][18O]O2- 1.056e-07 9.657e-08 -6.977 -7.015 -0.039 (0) + Ca[13C]O3 6.133e-08 6.143e-08 -7.212 -7.212 0.001 (0) + [13C]O[18O] 4.618e-08 4.625e-08 -7.336 -7.335 0.001 (0) + [13C]O3-2 3.146e-08 2.204e-08 -7.502 -7.657 -0.155 (0) + CaH[13C][18O]O2+ 2.229e-09 2.045e-09 -8.652 -8.689 -0.037 (0) + CaH[13C]O2[18O]+ 2.229e-09 2.045e-09 -8.652 -8.689 -0.037 (0) + CaH[13C]O[18O]O+ 2.229e-09 2.045e-09 -8.652 -8.689 -0.037 (0) + Ca[13C]O2[18O] 3.671e-10 3.677e-10 -9.435 -9.434 0.001 (0) + H[13C][18O]O[18O]- 2.106e-10 1.927e-10 -9.677 -9.715 -0.039 (0) + H[13C]O[18O]2- 2.106e-10 1.927e-10 -9.677 -9.715 -0.039 (0) + H[13C][18O]2O- 2.106e-10 1.927e-10 -9.677 -9.715 -0.039 (0) + [13C]O2[18O]-2 1.883e-10 1.319e-10 -9.725 -9.880 -0.155 (0) +[14C](-4) 1.170e-31 + [14C]H4 1.170e-31 1.172e-31 -30.932 -30.931 0.001 (0) +[14C](4) 2.720e-17 + H[14C]O3- 2.197e-17 2.010e-17 -16.658 -16.697 -0.039 (0) + [14C]O2 4.572e-18 4.580e-18 -17.340 -17.339 0.001 (0) + CaH[14C]O3+ 4.640e-19 4.257e-19 -18.333 -18.371 -0.037 (0) + H[14C][18O]O2- 4.384e-20 4.011e-20 -19.358 -19.397 -0.039 (0) + H[14C]O2[18O]- 4.384e-20 4.011e-20 -19.358 -19.397 -0.039 (0) + H[14C]O[18O]O- 4.384e-20 4.011e-20 -19.358 -19.397 -0.039 (0) + Ca[14C]O3 2.544e-20 2.548e-20 -19.595 -19.594 0.001 (0) + [14C]O[18O] 1.901e-20 1.904e-20 -19.721 -19.720 0.001 (0) + [14C]O3-2 1.305e-20 9.142e-21 -19.884 -20.039 -0.155 (0) + CaH[14C]O[18O]O+ 9.258e-22 8.493e-22 -21.033 -21.071 -0.037 (0) + CaH[14C]O2[18O]+ 9.258e-22 8.493e-22 -21.033 -21.071 -0.037 (0) + CaH[14C][18O]O2+ 9.258e-22 8.493e-22 -21.033 -21.071 -0.037 (0) + Ca[14C]O2[18O] 1.523e-22 1.525e-22 -21.817 -21.817 0.001 (0) + H[14C][18O]O[18O]- 8.748e-23 8.003e-23 -22.058 -22.097 -0.039 (0) + H[14C][18O]2O- 8.748e-23 8.003e-23 -22.058 -22.097 -0.039 (0) + H[14C]O[18O]2- 8.748e-23 8.003e-23 -22.058 -22.097 -0.039 (0) + [14C]O2[18O]-2 7.811e-23 5.472e-23 -22.107 -22.262 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.105 -69.105 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.106 -72.106 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.489 -69.489 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.490 -72.490 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -15.69 -18.55 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 + [14C]H4(g) -28.07 -30.93 -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) -69.82 -72.11 -2.29 [18O]2 + [14C]O[18O](g) -18.25 -20.04 -1.79 [14C]O[18O] + [18O]2(g) -70.20 -72.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.40 -14.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.55 -8.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.34 -6.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.24 -11.55 7.69 Ca[14C]O[18O]2 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.40 -14.24 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.55 -8.84 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.34 -6.14 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.23 -11.54 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.50 -17.36 -2.86 CH4 + CH4(g) -13.73 -16.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.69 -12.84 -3.15 H2 + H2(g) -9.50 -12.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.81 -66.71 -2.89 O2 - O[18O](g) -66.51 -69.41 -2.89 O[18O] + O2(g) -64.20 -67.09 -2.89 O2 + O[18O](g) -66.90 -69.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18379,6 +18660,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 73. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18421,39 +18708,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.11e-18 2.11e-18 4.21e-15 - Ca[14C]O2[18O](s) 1.30e-20 1.30e-20 2.59e-17 - Ca[14C]O[18O]2(s) 2.66e-23 2.66e-23 5.32e-20 - Ca[14C][18O]3(s) 1.82e-26 1.72e-26 3.64e-23 + Ca[13C]O3(s) 5.54e-06 5.54e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.82e-05 + Ca[13C]O[18O]2(s) 7.00e-11 7.00e-11 1.40e-07 + Ca[13C][18O]3(s) 4.79e-14 4.79e-14 9.58e-11 + Ca[14C]O3(s) 2.12e-18 2.12e-18 4.25e-15 + Ca[14C]O2[18O](s) 1.31e-20 1.31e-20 2.62e-17 + Ca[14C]O[18O]2(s) 2.68e-23 2.68e-23 5.37e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9869 permil - R(13C) 1.11638e-02 -1.4649 permil - R(14C) 4.25482e-15 0.36184 pmc - R(18O) H2O(l) 1.99520e-03 -4.9884 permil + R(18O) 1.99520e-03 -4.9873 permil + R(13C) 1.12273e-02 4.2088 permil + R(14C) 4.29156e-15 0.36496 pmc + R(18O) H2O(l) 1.99520e-03 -4.9888 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.10839e-02 -8.611 permil - R(14C) CO2(aq) 4.19409e-15 0.35667 pmc - R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9884 permil - R(13C) HCO3- 1.11804e-02 0.013924 permil - R(14C) HCO3- 4.26739e-15 0.36291 pmc - R(18O) CO3-2 1.99520e-03 -4.9884 permil - R(13C) CO3-2 1.11643e-02 -1.4212 permil - R(14C) CO3-2 4.25515e-15 0.36187 pmc - R(13C) CH4(aq) 1.10839e-02 -8.611 permil - R(14C) CH4(aq) 4.19409e-15 0.35667 pmc + R(13C) CO2(aq) 1.11469e-02 -2.9779 permil + R(14C) CO2(aq) 4.23031e-15 0.35975 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9888 permil + R(13C) HCO3- 1.12439e-02 5.6961 permil + R(14C) HCO3- 4.30424e-15 0.36604 pmc + R(18O) CO3-2 1.99520e-03 -4.9888 permil + R(13C) CO3-2 1.12277e-02 4.2528 permil + R(14C) CO3-2 4.29189e-15 0.36499 pmc + R(13C) CH4(aq) 1.11469e-02 -2.9779 permil + R(14C) CH4(aq) 4.23031e-15 0.35975 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12025e-02 1.9946 permil - R(14C) Calcite 4.28431e-15 0.36435 pmc + R(13C) Calcite 1.12662e-02 7.688 permil + R(14C) Calcite 4.32131e-15 0.36749 pmc --------------------------------Isotope Alphas--------------------------------- @@ -18464,14 +18751,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-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 -1.4883e-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 1.0436e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-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 @@ -18480,25 +18767,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 2.485e-17 2.477e-17 + [13C] 6.556e-05 6.537e-05 + [14C] 2.506e-17 2.499e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.131 Adjusted to redox equilibrium + pe = -2.236 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.449e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 35 (136 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18510,128 +18797,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.449e-18 - CH4 3.449e-18 3.455e-18 -17.462 -17.462 0.001 (0) -C(4) 5.840e-03 +C(-4) 2.398e-17 + CH4 2.398e-17 2.402e-17 -16.620 -16.619 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaH[13C]O3+ 1.117e-06 1.024e-06 -5.952 -5.990 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.130e-08 6.141e-08 -7.213 -7.212 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.736e-13 - H2 1.368e-13 1.370e-13 -12.864 -12.863 0.001 (0) +H(0) 4.444e-13 + H2 2.222e-13 2.226e-13 -12.653 -12.653 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.656 -66.656 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.055 -69.054 0.001 (0) -[13C](-4) 3.823e-20 - [13C]H4 3.823e-20 3.829e-20 -19.418 -19.417 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.447e-32 - [14C]H4 1.447e-32 1.449e-32 -31.840 -31.839 0.001 (0) -[14C](4) 2.485e-17 - H[14C]O3- 2.007e-17 1.836e-17 -16.697 -16.736 -0.039 (0) - [14C]O2 4.176e-18 4.183e-18 -17.379 -17.378 0.001 (0) - CaH[14C]O3+ 4.238e-19 3.888e-19 -18.373 -18.410 -0.037 (0) - H[14C][18O]O2- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) - H[14C]O[18O]O- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) - H[14C]O2[18O]- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) - Ca[14C]O3 2.324e-20 2.327e-20 -19.634 -19.633 0.001 (0) - [14C]O[18O] 1.737e-20 1.740e-20 -19.760 -19.760 0.001 (0) - [14C]O3-2 1.192e-20 8.350e-21 -19.924 -20.078 -0.155 (0) - CaH[14C]O2[18O]+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) - CaH[14C][18O]O2+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) - CaH[14C]O[18O]O+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) - Ca[14C]O2[18O] 1.391e-22 1.393e-22 -21.857 -21.856 0.001 (0) - H[14C][18O]O[18O]- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) - H[14C]O[18O]2- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) - H[14C][18O]2O- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) - [14C]O2[18O]-2 7.134e-23 4.998e-23 -22.147 -22.301 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.077 -67.077 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.476 -69.476 0.001 (0) +[13C](-4) 2.673e-19 + [13C]H4 2.673e-19 2.678e-19 -18.573 -18.572 0.001 (0) +[13C](4) 6.556e-05 + H[13C]O3- 5.288e-05 4.838e-05 -4.277 -4.315 -0.039 (0) + [13C]O2 1.110e-05 1.112e-05 -4.955 -4.954 0.001 (0) + CaH[13C]O3+ 1.117e-06 1.024e-06 -5.952 -5.990 -0.037 (0) + H[13C]O[18O]O- 1.055e-07 9.653e-08 -6.977 -7.015 -0.039 (0) + H[13C][18O]O2- 1.055e-07 9.653e-08 -6.977 -7.015 -0.039 (0) + H[13C]O2[18O]- 1.055e-07 9.653e-08 -6.977 -7.015 -0.039 (0) + Ca[13C]O3 6.130e-08 6.141e-08 -7.213 -7.212 0.001 (0) + [13C]O[18O] 4.615e-08 4.623e-08 -7.336 -7.335 0.001 (0) + [13C]O3-2 3.145e-08 2.203e-08 -7.502 -7.657 -0.155 (0) + CaH[13C]O2[18O]+ 2.228e-09 2.044e-09 -8.652 -8.690 -0.037 (0) + CaH[13C]O[18O]O+ 2.228e-09 2.044e-09 -8.652 -8.690 -0.037 (0) + CaH[13C][18O]O2+ 2.228e-09 2.044e-09 -8.652 -8.690 -0.037 (0) + Ca[13C]O2[18O] 3.669e-10 3.675e-10 -9.435 -9.435 0.001 (0) + H[13C][18O]O[18O]- 2.105e-10 1.926e-10 -9.677 -9.715 -0.039 (0) + H[13C]O[18O]2- 2.105e-10 1.926e-10 -9.677 -9.715 -0.039 (0) + H[13C][18O]2O- 2.105e-10 1.926e-10 -9.677 -9.715 -0.039 (0) + [13C]O2[18O]-2 1.882e-10 1.319e-10 -9.725 -9.880 -0.155 (0) +[14C](-4) 1.015e-31 + [14C]H4 1.015e-31 1.016e-31 -30.994 -30.993 0.001 (0) +[14C](4) 2.506e-17 + H[14C]O3- 2.024e-17 1.852e-17 -16.694 -16.732 -0.039 (0) + [14C]O2 4.212e-18 4.219e-18 -17.375 -17.375 0.001 (0) + CaH[14C]O3+ 4.275e-19 3.921e-19 -18.369 -18.407 -0.037 (0) + H[14C][18O]O2- 4.039e-20 3.695e-20 -19.394 -19.432 -0.039 (0) + H[14C]O2[18O]- 4.039e-20 3.695e-20 -19.394 -19.432 -0.039 (0) + H[14C]O[18O]O- 4.039e-20 3.695e-20 -19.394 -19.432 -0.039 (0) + Ca[14C]O3 2.343e-20 2.347e-20 -19.630 -19.629 0.001 (0) + [14C]O[18O] 1.752e-20 1.754e-20 -19.757 -19.756 0.001 (0) + [14C]O3-2 1.202e-20 8.422e-21 -19.920 -20.075 -0.155 (0) + CaH[14C]O[18O]O+ 8.529e-22 7.824e-22 -21.069 -21.107 -0.037 (0) + CaH[14C]O2[18O]+ 8.529e-22 7.824e-22 -21.069 -21.107 -0.037 (0) + CaH[14C][18O]O2+ 8.529e-22 7.824e-22 -21.069 -21.107 -0.037 (0) + Ca[14C]O2[18O] 1.403e-22 1.405e-22 -21.853 -21.852 0.001 (0) + H[14C][18O]2O- 8.058e-23 7.372e-23 -22.094 -22.132 -0.039 (0) + H[14C]O[18O]2- 8.058e-23 7.372e-23 -22.094 -22.132 -0.039 (0) + H[14C][18O]O[18O]- 8.058e-23 7.372e-23 -22.094 -22.132 -0.039 (0) + [14C]O2[18O]-2 7.196e-23 5.041e-23 -22.143 -22.298 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.055 -69.054 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.056 -72.056 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.476 -69.476 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.477 -72.477 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.56 -19.42 -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) -21.27 -22.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.98 -31.84 -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) -69.77 -72.06 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -15.71 -18.57 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.27 -22.77 -1.50 [14C][18O]2 + [14C]H4(g) -28.13 -30.99 -2.86 [14C]H4 + [14C]O2(g) -15.91 -17.37 -1.47 [14C]O2 + [14C]O[18O](g) -18.29 -20.07 -1.79 [14C]O[18O] + [18O]2(g) -70.19 -72.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.44 -14.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.59 -8.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.38 -6.18 8.19 Ca[14C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.60 -17.46 -2.86 CH4 + CH4(g) -13.76 -16.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.71 -12.86 -3.15 H2 + H2(g) -9.50 -12.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.76 -66.66 -2.89 O2 - O[18O](g) -66.46 -69.36 -2.89 O[18O] + O2(g) -64.18 -67.08 -2.89 O2 + O[18O](g) -66.88 -69.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18655,6 +18942,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 74. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18697,39 +18990,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.94e-18 1.94e-18 3.88e-15 - Ca[14C]O2[18O](s) 1.19e-20 1.19e-20 2.39e-17 - Ca[14C]O[18O]2(s) 2.45e-23 2.45e-23 4.90e-20 - Ca[14C][18O]3(s) 1.68e-26 1.58e-26 3.35e-23 + Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.82e-05 + Ca[13C]O[18O]2(s) 6.99e-11 6.99e-11 1.40e-07 + Ca[13C][18O]3(s) 4.79e-14 4.79e-14 9.57e-11 + Ca[14C]O3(s) 1.96e-18 1.96e-18 3.91e-15 + Ca[14C]O2[18O](s) 1.20e-20 1.20e-20 2.41e-17 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9868 permil - R(13C) 1.11639e-02 -1.4589 permil - R(14C) 3.91966e-15 0.33334 pmc - R(18O) H2O(l) 1.99520e-03 -4.9883 permil + R(18O) 1.99520e-03 -4.9871 permil + R(13C) 1.12223e-02 3.7693 permil + R(14C) 3.95349e-15 0.33621 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 18.02 permil - R(13C) CO2(aq) 1.10840e-02 -8.605 permil - R(14C) CO2(aq) 3.86371e-15 0.32858 pmc - R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9883 permil - R(13C) HCO3- 1.11804e-02 0.019982 permil - R(14C) HCO3- 3.93123e-15 0.33432 pmc - R(18O) CO3-2 1.99520e-03 -4.9883 permil - R(13C) CO3-2 1.11644e-02 -1.4151 permil - R(14C) CO3-2 3.91996e-15 0.33336 pmc - R(13C) CH4(aq) 1.10840e-02 -8.605 permil - R(14C) CH4(aq) 3.86371e-15 0.32858 pmc + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.11420e-02 -3.4142 permil + R(14C) CO2(aq) 3.89707e-15 0.33141 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9886 permil + R(13C) HCO3- 1.12390e-02 5.2559 permil + R(14C) HCO3- 3.96517e-15 0.33721 pmc + R(18O) CO3-2 1.99520e-03 -4.9886 permil + R(13C) CO3-2 1.12228e-02 3.8133 permil + R(14C) CO3-2 3.95380e-15 0.33624 pmc + R(13C) CH4(aq) 1.11420e-02 -3.4142 permil + R(14C) CH4(aq) 3.89707e-15 0.33141 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12026e-02 2.0007 permil - R(14C) Calcite 3.94682e-15 0.33565 pmc + R(13C) Calcite 1.12612e-02 7.247 permil + R(14C) Calcite 3.98084e-15 0.33854 pmc --------------------------------Isotope Alphas--------------------------------- @@ -18740,41 +19033,41 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.6448e-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 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.2196e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.519e-05 6.500e-05 - [14C] 2.289e-17 2.282e-17 + [13C] 6.553e-05 6.534e-05 + [14C] 2.309e-17 2.302e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.174 Adjusted to redox equilibrium + pe = -2.257 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.449e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 + Iterations = 40 (141 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18786,112 +19079,112 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.646e-18 - CH4 7.646e-18 7.659e-18 -17.117 -17.116 0.001 (0) -C(4) 5.840e-03 +C(-4) 3.492e-17 + CH4 3.492e-17 3.498e-17 -16.457 -16.456 0.001 (0) +C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.110e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.110e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaH[13C]O3+ 1.116e-06 1.024e-06 -5.952 -5.990 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.128e-08 6.138e-08 -7.213 -7.212 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.339e-13 - H2 1.670e-13 1.672e-13 -12.777 -12.777 0.001 (0) +H(0) 4.881e-13 + H2 2.441e-13 2.445e-13 -12.612 -12.612 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.829 -66.828 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.228 -69.227 0.001 (0) -[13C](-4) 8.475e-20 - [13C]H4 8.475e-20 8.489e-20 -19.072 -19.071 0.001 (0) -[13C](4) 6.519e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.954e-32 - [14C]H4 2.954e-32 2.959e-32 -31.530 -31.529 0.001 (0) -[14C](4) 2.289e-17 - H[14C]O3- 1.849e-17 1.692e-17 -16.733 -16.772 -0.039 (0) - [14C]O2 3.847e-18 3.854e-18 -17.415 -17.414 0.001 (0) - CaH[14C]O3+ 3.905e-19 3.582e-19 -18.408 -18.446 -0.037 (0) - H[14C][18O]O2- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) - H[14C]O[18O]O- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) - H[14C]O2[18O]- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) - Ca[14C]O3 2.140e-20 2.144e-20 -19.669 -19.669 0.001 (0) - [14C]O[18O] 1.600e-20 1.603e-20 -19.796 -19.795 0.001 (0) - [14C]O3-2 1.098e-20 7.692e-21 -19.959 -20.114 -0.155 (0) - CaH[14C]O2[18O]+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) - CaH[14C][18O]O2+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) - CaH[14C]O[18O]O+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) - Ca[14C]O2[18O] 1.281e-22 1.283e-22 -21.892 -21.892 0.001 (0) - H[14C]O[18O]2- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) - H[14C][18O]2O- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) - H[14C][18O]O[18O]- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) - [14C]O2[18O]-2 6.572e-23 4.604e-23 -22.182 -22.337 -0.155 (0) + 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) 3.891e-19 + [13C]H4 3.891e-19 3.897e-19 -18.410 -18.409 0.001 (0) +[13C](4) 6.553e-05 + H[13C]O3- 5.286e-05 4.836e-05 -4.277 -4.316 -0.039 (0) + [13C]O2 1.109e-05 1.111e-05 -4.955 -4.954 0.001 (0) + CaH[13C]O3+ 1.116e-06 1.024e-06 -5.952 -5.990 -0.037 (0) + H[13C][18O]O2- 1.055e-07 9.648e-08 -6.977 -7.016 -0.039 (0) + H[13C]O2[18O]- 1.055e-07 9.648e-08 -6.977 -7.016 -0.039 (0) + H[13C]O[18O]O- 1.055e-07 9.648e-08 -6.977 -7.016 -0.039 (0) + Ca[13C]O3 6.128e-08 6.138e-08 -7.213 -7.212 0.001 (0) + [13C]O[18O] 4.613e-08 4.621e-08 -7.336 -7.335 0.001 (0) + [13C]O3-2 3.143e-08 2.202e-08 -7.503 -7.657 -0.155 (0) + CaH[13C]O[18O]O+ 2.227e-09 2.043e-09 -8.652 -8.690 -0.037 (0) + CaH[13C][18O]O2+ 2.227e-09 2.043e-09 -8.652 -8.690 -0.037 (0) + CaH[13C]O2[18O]+ 2.227e-09 2.043e-09 -8.652 -8.690 -0.037 (0) + Ca[13C]O2[18O] 3.668e-10 3.674e-10 -9.436 -9.435 0.001 (0) + H[13C][18O]O[18O]- 2.104e-10 1.925e-10 -9.677 -9.716 -0.039 (0) + H[13C]O[18O]2- 2.104e-10 1.925e-10 -9.677 -9.716 -0.039 (0) + H[13C][18O]2O- 2.104e-10 1.925e-10 -9.677 -9.716 -0.039 (0) + [13C]O2[18O]-2 1.882e-10 1.318e-10 -9.725 -9.880 -0.155 (0) +[14C](-4) 1.361e-31 + [14C]H4 1.361e-31 1.363e-31 -30.866 -30.865 0.001 (0) +[14C](4) 2.309e-17 + H[14C]O3- 1.865e-17 1.706e-17 -16.729 -16.768 -0.039 (0) + [14C]O2 3.880e-18 3.887e-18 -17.411 -17.410 0.001 (0) + CaH[14C]O3+ 3.938e-19 3.612e-19 -18.405 -18.442 -0.037 (0) + H[14C][18O]O2- 3.721e-20 3.404e-20 -19.429 -19.468 -0.039 (0) + H[14C]O2[18O]- 3.721e-20 3.404e-20 -19.429 -19.468 -0.039 (0) + H[14C]O[18O]O- 3.721e-20 3.404e-20 -19.429 -19.468 -0.039 (0) + Ca[14C]O3 2.159e-20 2.162e-20 -19.666 -19.665 0.001 (0) + [14C]O[18O] 1.614e-20 1.616e-20 -19.792 -19.791 0.001 (0) + [14C]O3-2 1.107e-20 7.758e-21 -19.956 -20.110 -0.155 (0) + CaH[14C]O[18O]O+ 7.857e-22 7.208e-22 -21.105 -21.142 -0.037 (0) + CaH[14C]O2[18O]+ 7.857e-22 7.208e-22 -21.105 -21.142 -0.037 (0) + CaH[14C][18O]O2+ 7.857e-22 7.208e-22 -21.105 -21.142 -0.037 (0) + Ca[14C]O2[18O] 1.292e-22 1.294e-22 -21.889 -21.888 0.001 (0) + H[14C]O[18O]2- 7.424e-23 6.792e-23 -22.129 -22.168 -0.039 (0) + H[14C][18O]O[18O]- 7.424e-23 6.792e-23 -22.129 -22.168 -0.039 (0) + H[14C][18O]2O- 7.424e-23 6.792e-23 -22.129 -22.168 -0.039 (0) + [14C]O2[18O]-2 6.629e-23 4.644e-23 -22.179 -22.333 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.228 -69.227 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.229 -72.228 0.001 (0) + 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) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.21 -19.07 -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] + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -15.55 -18.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.67 -31.53 -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) -69.94 -72.23 -2.29 [18O]2 + [14C]H4(g) -28.01 -30.87 -2.86 [14C]H4 + [14C]O2(g) -15.94 -17.41 -1.47 [14C]O2 + [14C]O[18O](g) -18.32 -20.11 -1.79 [14C]O[18O] + [18O]2(g) -70.27 -72.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.47 -14.32 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.62 -8.92 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.41 -6.22 8.19 Ca[14C]O3 @@ -18900,14 +19193,14 @@ 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) -14.26 -17.12 -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) -9.63 -12.78 -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) -63.94 -66.83 -2.89 O2 - O[18O](g) -66.64 -69.53 -2.89 O[18O] + O2(g) -64.27 -67.16 -2.89 O2 + O[18O](g) -66.97 -69.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18973,39 +19266,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.79e-18 1.79e-18 3.57e-15 - Ca[14C]O2[18O](s) 1.10e-20 1.10e-20 2.20e-17 - Ca[14C]O[18O]2(s) 2.26e-23 2.26e-23 4.52e-20 - Ca[14C][18O]3(s) 1.55e-26 1.45e-26 3.09e-23 + Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.81e-05 + Ca[13C]O[18O]2(s) 6.99e-11 6.99e-11 1.40e-07 + Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.57e-11 + Ca[14C]O3(s) 1.80e-18 1.80e-18 3.60e-15 + Ca[14C]O2[18O](s) 1.11e-20 1.11e-20 2.22e-17 + Ca[14C]O[18O]2(s) 2.28e-23 2.28e-23 4.56e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9867 permil - R(13C) 1.11640e-02 -1.4533 permil - R(14C) 3.61090e-15 0.30708 pmc - R(18O) H2O(l) 1.99520e-03 -4.9882 permil + R(18O) 1.99520e-03 -4.987 permil + R(13C) 1.12178e-02 3.3644 permil + R(14C) 3.64205e-15 0.30973 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 18.02 permil - R(13C) CO2(aq) 1.10841e-02 -8.5995 permil - R(14C) CO2(aq) 3.55936e-15 0.3027 pmc + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.11375e-02 -3.8163 permil + R(14C) CO2(aq) 3.59007e-15 0.30531 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(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 - R(14C) CO3-2 3.61117e-15 0.3071 pmc - R(13C) CH4(aq) 1.10841e-02 -8.5995 permil - R(14C) CH4(aq) 3.55936e-15 0.3027 pmc + R(18O) HCO3- 1.99520e-03 -4.9885 permil + R(13C) HCO3- 1.12344e-02 4.8504 permil + R(14C) HCO3- 3.65281e-15 0.31064 pmc + R(18O) CO3-2 1.99520e-03 -4.9885 permil + R(13C) CO3-2 1.12183e-02 3.4083 permil + R(14C) CO3-2 3.64233e-15 0.30975 pmc + R(13C) CH4(aq) 1.11375e-02 -3.8163 permil + R(14C) CH4(aq) 3.59007e-15 0.30531 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12026e-02 2.0063 permil - R(14C) Calcite 3.63592e-15 0.30921 pmc + R(13C) Calcite 1.12567e-02 6.8406 permil + R(14C) Calcite 3.66729e-15 0.31187 pmc --------------------------------Isotope Alphas--------------------------------- @@ -19016,14 +19309,14 @@ 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 -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 -1.6555e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7254e-09 0 Alpha 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 1.3323e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-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 @@ -19032,25 +19325,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.500e-05 - [14C] 2.109e-17 2.103e-17 + [13C] 6.551e-05 6.531e-05 + [14C] 2.127e-17 2.121e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.208 Adjusted to redox equilibrium + pe = -2.275 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.455e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 46 + Iterations = 40 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19062,128 +19355,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.411e-17 - CH4 1.411e-17 1.413e-17 -16.850 -16.850 0.001 (0) -C(4) 5.840e-03 +C(-4) 4.860e-17 + CH4 4.860e-17 4.868e-17 -16.313 -16.313 0.001 (0) +C(4) 5.839e-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) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.116e-06 1.024e-06 -5.952 -5.990 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.125e-08 6.135e-08 -7.213 -7.212 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.892e-13 - H2 1.946e-13 1.949e-13 -12.711 -12.710 0.001 (0) +H(0) 5.302e-13 + H2 2.651e-13 2.655e-13 -12.577 -12.576 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.962 -66.961 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.361 -69.360 0.001 (0) -[13C](-4) 1.564e-19 - [13C]H4 1.564e-19 1.567e-19 -18.806 -18.805 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.023e-32 - [14C]H4 5.023e-32 5.031e-32 -31.299 -31.298 0.001 (0) -[14C](4) 2.109e-17 - H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039 (0) - [14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001 (0) - CaH[14C]O3+ 3.597e-19 3.300e-19 -18.444 -18.482 -0.037 (0) - H[14C][18O]O2- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) - H[14C]O[18O]O- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) - H[14C]O2[18O]- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) - Ca[14C]O3 1.972e-20 1.975e-20 -19.705 -19.704 0.001 (0) - [14C]O[18O] 1.474e-20 1.476e-20 -19.832 -19.831 0.001 (0) - [14C]O3-2 1.012e-20 7.086e-21 -19.995 -20.150 -0.155 (0) - CaH[14C]O2[18O]+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) - CaH[14C][18O]O2+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) - CaH[14C]O[18O]O+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) - Ca[14C]O2[18O] 1.180e-22 1.182e-22 -21.928 -21.927 0.001 (0) - H[14C][18O]2O- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) - H[14C][18O]O[18O]- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) - H[14C]O[18O]2- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) - [14C]O2[18O]-2 6.055e-23 4.242e-23 -22.218 -22.372 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.231 -67.230 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.630 -69.629 0.001 (0) +[13C](-4) 5.413e-19 + [13C]H4 5.413e-19 5.422e-19 -18.267 -18.266 0.001 (0) +[13C](4) 6.551e-05 + H[13C]O3- 5.284e-05 4.834e-05 -4.277 -4.316 -0.039 (0) + [13C]O2 1.109e-05 1.111e-05 -4.955 -4.954 0.001 (0) + CaH[13C]O3+ 1.116e-06 1.024e-06 -5.952 -5.990 -0.037 (0) + H[13C]O2[18O]- 1.054e-07 9.645e-08 -6.977 -7.016 -0.039 (0) + H[13C]O[18O]O- 1.054e-07 9.645e-08 -6.977 -7.016 -0.039 (0) + H[13C][18O]O2- 1.054e-07 9.645e-08 -6.977 -7.016 -0.039 (0) + Ca[13C]O3 6.125e-08 6.135e-08 -7.213 -7.212 0.001 (0) + [13C]O[18O] 4.612e-08 4.619e-08 -7.336 -7.335 0.001 (0) + [13C]O3-2 3.142e-08 2.201e-08 -7.503 -7.657 -0.155 (0) + CaH[13C][18O]O2+ 2.226e-09 2.042e-09 -8.652 -8.690 -0.037 (0) + CaH[13C]O2[18O]+ 2.226e-09 2.042e-09 -8.652 -8.690 -0.037 (0) + CaH[13C]O[18O]O+ 2.226e-09 2.042e-09 -8.652 -8.690 -0.037 (0) + Ca[13C]O2[18O] 3.666e-10 3.672e-10 -9.436 -9.435 0.001 (0) + H[13C][18O]O[18O]- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) + H[13C]O[18O]2- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) + H[13C][18O]2O- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) + [13C]O2[18O]-2 1.881e-10 1.318e-10 -9.726 -9.880 -0.155 (0) +[14C](-4) 1.745e-31 + [14C]H4 1.745e-31 1.748e-31 -30.758 -30.758 0.001 (0) +[14C](4) 2.127e-17 + H[14C]O3- 1.718e-17 1.572e-17 -16.765 -16.804 -0.039 (0) + [14C]O2 3.575e-18 3.581e-18 -17.447 -17.446 0.001 (0) + CaH[14C]O3+ 3.628e-19 3.328e-19 -18.440 -18.478 -0.037 (0) + H[14C][18O]O2- 3.428e-20 3.136e-20 -19.465 -19.504 -0.039 (0) + H[14C]O2[18O]- 3.428e-20 3.136e-20 -19.465 -19.504 -0.039 (0) + H[14C]O[18O]O- 3.428e-20 3.136e-20 -19.465 -19.504 -0.039 (0) + Ca[14C]O3 1.989e-20 1.992e-20 -19.701 -19.701 0.001 (0) + [14C]O[18O] 1.486e-20 1.489e-20 -19.828 -19.827 0.001 (0) + [14C]O3-2 1.020e-20 7.147e-21 -19.991 -20.146 -0.155 (0) + CaH[14C]O[18O]O+ 7.238e-22 6.640e-22 -21.140 -21.178 -0.037 (0) + CaH[14C]O2[18O]+ 7.238e-22 6.640e-22 -21.140 -21.178 -0.037 (0) + CaH[14C][18O]O2+ 7.238e-22 6.640e-22 -21.140 -21.178 -0.037 (0) + Ca[14C]O2[18O] 1.190e-22 1.192e-22 -21.924 -21.924 0.001 (0) + H[14C][18O]O[18O]- 6.839e-23 6.257e-23 -22.165 -22.204 -0.039 (0) + H[14C][18O]2O- 6.839e-23 6.257e-23 -22.165 -22.204 -0.039 (0) + H[14C]O[18O]2- 6.839e-23 6.257e-23 -22.165 -22.204 -0.039 (0) + [14C]O2[18O]-2 6.107e-23 4.278e-23 -22.214 -22.369 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.361 -69.360 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.362 -72.361 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.630 -69.629 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.631 -72.630 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.95 -18.81 -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) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.44 -31.30 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -15.41 -18.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.34 -22.85 -1.50 [14C][18O]2 + [14C]H4(g) -27.90 -30.76 -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) -70.07 -72.36 -2.29 [18O]2 + [18O]2(g) -70.34 -72.63 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.51 -14.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.66 -8.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.45 -6.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.35 -11.66 7.69 Ca[14C]O[18O]2 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.51 -14.35 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.65 -8.95 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.44 -6.25 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.34 -11.65 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.99 -16.85 -2.86 CH4 + CH4(g) -13.45 -16.31 -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) -9.56 -12.71 -3.15 H2 + H2(g) -9.43 -12.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.07 -66.96 -2.89 O2 - O[18O](g) -66.77 -69.66 -2.89 O[18O] + O2(g) -64.34 -67.23 -2.89 O2 + O[18O](g) -67.04 -69.93 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19249,39 +19542,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.65e-18 1.65e-18 3.29e-15 - Ca[14C]O2[18O](s) 1.01e-20 1.01e-20 2.03e-17 - Ca[14C]O[18O]2(s) 2.08e-23 2.08e-23 4.16e-20 - Ca[14C][18O]3(s) 1.42e-26 1.32e-26 2.85e-23 + Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.81e-05 + Ca[13C]O[18O]2(s) 6.99e-11 6.99e-11 1.40e-07 + Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.56e-11 + Ca[14C]O3(s) 1.66e-18 1.66e-18 3.32e-15 + Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C]O[18O]2(s) 2.10e-23 2.10e-23 4.20e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9865 permil - R(13C) 1.11640e-02 -1.4482 permil - R(14C) 3.32646e-15 0.28289 pmc - R(18O) H2O(l) 1.99520e-03 -4.988 permil - R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) 1.99520e-03 -4.9868 permil + R(13C) 1.12136e-02 2.9912 permil + R(14C) 3.35676e-15 0.28547 pmc + R(18O) H2O(l) 1.99520e-03 -4.9884 permil + R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.10841e-02 -8.5944 permil - R(14C) CO2(aq) 3.27898e-15 0.27885 pmc + R(13C) CO2(aq) 1.11334e-02 -4.1868 permil + R(14C) CO2(aq) 3.30885e-15 0.28139 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.988 permil - R(13C) HCO3- 1.11805e-02 0.030707 permil - R(14C) HCO3- 3.33628e-15 0.28372 pmc - R(18O) CO3-2 1.99520e-03 -4.988 permil - R(13C) CO3-2 1.11645e-02 -1.4044 permil - R(14C) CO3-2 3.32671e-15 0.28291 pmc - R(13C) CH4(aq) 1.10841e-02 -8.5944 permil - R(14C) CH4(aq) 3.27898e-15 0.27885 pmc + R(18O) HCO3- 1.99520e-03 -4.9884 permil + R(13C) HCO3- 1.12302e-02 4.4767 permil + R(14C) HCO3- 3.36668e-15 0.28631 pmc + R(18O) CO3-2 1.99520e-03 -4.9884 permil + R(13C) CO3-2 1.12141e-02 3.0352 permil + R(14C) CO3-2 3.35702e-15 0.28549 pmc + R(13C) CH4(aq) 1.11334e-02 -4.1868 permil + R(14C) CH4(aq) 3.30885e-15 0.28139 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12027e-02 2.0114 permil - R(14C) Calcite 3.34951e-15 0.28485 pmc + R(13C) Calcite 1.12525e-02 6.4662 permil + R(14C) Calcite 3.35934e-15 0.28569 pmc --------------------------------Isotope Alphas--------------------------------- @@ -19292,41 +19585,41 @@ 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 -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 -1.7594e-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 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.5495e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.839e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.943e-17 1.937e-17 + [13C] 6.548e-05 6.529e-05 + [14C] 1.960e-17 1.954e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.216 Adjusted to redox equilibrium + pe = -2.257 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.840e-03 + Total CO2 (mol/kg) = 5.839e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 + Iterations = 43 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19338,113 +19631,113 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.650e-17 - CH4 1.650e-17 1.653e-17 -16.783 -16.782 0.001 (0) -C(4) 5.840e-03 +C(-4) 3.507e-17 + CH4 3.507e-17 3.513e-17 -16.455 -16.454 0.001 (0) +C(4) 5.839e-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) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.115e-06 1.023e-06 -5.953 -5.990 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.123e-08 6.133e-08 -7.213 -7.212 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.047e-13 - H2 2.023e-13 2.027e-13 -12.694 -12.693 0.001 (0) +H(0) 4.887e-13 + H2 2.443e-13 2.447e-13 -12.612 -12.611 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.996 -66.995 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.395 -69.394 0.001 (0) -[13C](-4) 1.829e-19 - [13C]H4 1.829e-19 1.832e-19 -18.738 -18.737 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.410e-32 - [14C]H4 5.410e-32 5.419e-32 -31.267 -31.266 0.001 (0) -[14C](4) 1.943e-17 - H[14C]O3- 1.569e-17 1.436e-17 -16.804 -16.843 -0.039 (0) - [14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0) - CaH[14C]O3+ 3.314e-19 3.040e-19 -18.480 -18.517 -0.037 (0) - H[14C][18O]O2- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) - H[14C]O[18O]O- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) - H[14C]O2[18O]- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) - Ca[14C]O3 1.817e-20 1.820e-20 -19.741 -19.740 0.001 (0) - [14C]O[18O] 1.358e-20 1.360e-20 -19.867 -19.866 0.001 (0) - [14C]O3-2 9.319e-21 6.528e-21 -20.031 -20.185 -0.155 (0) - CaH[14C]O2[18O]+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) - CaH[14C][18O]O2+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) - CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) - Ca[14C]O2[18O] 1.087e-22 1.089e-22 -21.964 -21.963 0.001 (0) - H[14C][18O]O[18O]- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) - H[14C]O[18O]2- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) - H[14C][18O]2O- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) - [14C]O2[18O]-2 5.578e-23 3.907e-23 -22.254 -22.408 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.160 -67.159 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.559 -69.558 0.001 (0) +[13C](-4) 3.904e-19 + [13C]H4 3.904e-19 3.911e-19 -18.408 -18.408 0.001 (0) +[13C](4) 6.548e-05 + H[13C]O3- 5.282e-05 4.832e-05 -4.277 -4.316 -0.039 (0) + [13C]O2 1.109e-05 1.110e-05 -4.955 -4.955 0.001 (0) + CaH[13C]O3+ 1.115e-06 1.023e-06 -5.953 -5.990 -0.037 (0) + H[13C]O[18O]O- 1.054e-07 9.641e-08 -6.977 -7.016 -0.039 (0) + H[13C][18O]O2- 1.054e-07 9.641e-08 -6.977 -7.016 -0.039 (0) + H[13C]O2[18O]- 1.054e-07 9.641e-08 -6.977 -7.016 -0.039 (0) + Ca[13C]O3 6.123e-08 6.133e-08 -7.213 -7.212 0.001 (0) + [13C]O[18O] 4.610e-08 4.617e-08 -7.336 -7.336 0.001 (0) + [13C]O3-2 3.141e-08 2.200e-08 -7.503 -7.657 -0.155 (0) + CaH[13C]O2[18O]+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) + CaH[13C]O[18O]O+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) + CaH[13C][18O]O2+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) + Ca[13C]O2[18O] 3.665e-10 3.671e-10 -9.436 -9.435 0.001 (0) + H[13C][18O]O[18O]- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) + H[13C]O[18O]2- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) + H[13C][18O]2O- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) + [13C]O2[18O]-2 1.880e-10 1.317e-10 -9.726 -9.880 -0.155 (0) +[14C](-4) 1.160e-31 + [14C]H4 1.160e-31 1.162e-31 -30.935 -30.935 0.001 (0) +[14C](4) 1.960e-17 + H[14C]O3- 1.583e-17 1.449e-17 -16.800 -16.839 -0.039 (0) + [14C]O2 3.295e-18 3.300e-18 -17.482 -17.481 0.001 (0) + CaH[14C]O3+ 3.344e-19 3.067e-19 -18.476 -18.513 -0.037 (0) + H[14C][18O]O2- 3.159e-20 2.890e-20 -19.500 -19.539 -0.039 (0) + H[14C]O2[18O]- 3.159e-20 2.890e-20 -19.500 -19.539 -0.039 (0) + H[14C]O[18O]O- 3.159e-20 2.890e-20 -19.500 -19.539 -0.039 (0) + Ca[14C]O3 1.833e-20 1.836e-20 -19.737 -19.736 0.001 (0) + [14C]O[18O] 1.370e-20 1.372e-20 -19.863 -19.863 0.001 (0) + [14C]O3-2 9.403e-21 6.587e-21 -20.027 -20.181 -0.155 (0) + CaH[14C]O[18O]O+ 6.671e-22 6.120e-22 -21.176 -21.213 -0.037 (0) + CaH[14C]O2[18O]+ 6.671e-22 6.120e-22 -21.176 -21.213 -0.037 (0) + CaH[14C][18O]O2+ 6.671e-22 6.120e-22 -21.176 -21.213 -0.037 (0) + Ca[14C]O2[18O] 1.097e-22 1.099e-22 -21.960 -21.959 0.001 (0) + H[14C][18O]2O- 6.303e-23 5.767e-23 -22.200 -22.239 -0.039 (0) + H[14C]O[18O]2- 6.303e-23 5.767e-23 -22.200 -22.239 -0.039 (0) + H[14C][18O]O[18O]- 6.303e-23 5.767e-23 -22.200 -22.239 -0.039 (0) + [14C]O2[18O]-2 5.628e-23 3.943e-23 -22.250 -22.404 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.395 -69.394 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.396 -72.395 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.559 -69.558 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.560 -72.559 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.88 -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) -21.38 -22.89 -1.50 [14C][18O]2 - [14C]H4(g) -28.41 -31.27 -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) -70.11 -72.40 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -15.55 -18.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.38 -22.88 -1.50 [14C][18O]2 + [14C]H4(g) -28.07 -30.93 -2.86 [14C]H4 + [14C]O2(g) -16.01 -17.48 -1.47 [14C]O2 + [14C]O[18O](g) -18.39 -20.18 -1.79 [14C]O[18O] + [18O]2(g) -70.27 -72.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.55 -14.39 8.15 Ca[14C][18O]3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.54 -14.39 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.69 -8.99 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.48 -6.29 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.38 -11.69 7.69 Ca[14C]O[18O]2 @@ -19452,14 +19745,14 @@ 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) -13.92 -16.78 -2.86 CH4 + CH4(g) -13.59 -16.45 -2.86 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) -9.46 -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) -64.10 -67.00 -2.89 O2 - O[18O](g) -66.80 -69.70 -2.89 O[18O] + O2(g) -64.27 -67.16 -2.89 O2 + O[18O](g) -66.97 -69.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19483,6 +19776,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 77. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -19525,39 +19824,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.52e-18 1.52e-18 3.03e-15 - Ca[14C]O2[18O](s) 9.34e-21 9.34e-21 1.87e-17 - Ca[14C]O[18O]2(s) 1.92e-23 1.92e-23 3.83e-20 - Ca[14C][18O]3(s) 1.31e-26 1.21e-26 2.62e-23 + Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.81e-05 + Ca[13C]O[18O]2(s) 6.99e-11 6.99e-11 1.40e-07 + Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.56e-11 + Ca[14C]O3(s) 1.53e-18 1.53e-18 3.06e-15 + Ca[14C]O2[18O](s) 9.42e-21 9.42e-21 1.88e-17 + Ca[14C]O[18O]2(s) 1.93e-23 1.93e-23 3.87e-20 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9864 permil - R(13C) 1.11641e-02 -1.4435 permil - R(14C) 3.06443e-15 0.26061 pmc - R(18O) H2O(l) 1.99520e-03 -4.9879 permil - R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) 1.99520e-03 -4.9867 permil + R(13C) 1.12098e-02 2.6473 permil + R(14C) 3.09233e-15 0.26298 pmc + R(18O) H2O(l) 1.99520e-03 -4.9882 permil + R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.10842e-02 -8.5897 permil - R(14C) CO2(aq) 3.02069e-15 0.25689 pmc + R(13C) CO2(aq) 1.11296e-02 -4.5282 permil + R(14C) CO2(aq) 3.04820e-15 0.25923 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9879 permil - R(13C) HCO3- 1.11806e-02 0.035447 permil - R(14C) HCO3- 3.07348e-15 0.26138 pmc - R(18O) CO3-2 1.99520e-03 -4.9879 permil - R(13C) CO3-2 1.11646e-02 -1.3997 permil - R(14C) CO3-2 3.06466e-15 0.26063 pmc - R(13C) CH4(aq) 1.10842e-02 -8.5897 permil - R(14C) CH4(aq) 3.02069e-15 0.25689 pmc - R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12027e-02 2.0162 permil - R(14C) Calcite 3.08566e-15 0.26241 pmc + R(18O) HCO3- 1.99520e-03 -4.9882 permil + R(13C) HCO3- 1.12264e-02 4.1323 permil + R(14C) HCO3- 3.10146e-15 0.26376 pmc + R(18O) CO3-2 1.99520e-03 -4.9882 permil + R(13C) CO3-2 1.12103e-02 2.6913 permil + R(14C) CO3-2 3.09257e-15 0.263 pmc + R(13C) CH4(aq) 1.11296e-02 -4.5282 permil + R(14C) CH4(aq) 3.04820e-15 0.25923 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12486e-02 6.1211 permil + R(14C) Calcite 3.11376e-15 0.2648 pmc --------------------------------Isotope Alphas--------------------------------- @@ -19568,14 +19867,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-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 -1.6541e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6628e-09 0 Alpha 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 -7.4385e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19584,25 +19883,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.840e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.790e-17 1.784e-17 + [13C] 6.546e-05 6.527e-05 + [14C] 1.806e-17 1.800e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.244 Adjusted to redox equilibrium + pe = -2.223 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 42 (143 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19614,128 +19913,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.748e-17 - CH4 2.748e-17 2.753e-17 -16.561 -16.560 0.001 (0) +C(-4) 1.870e-17 + CH4 1.870e-17 1.873e-17 -16.728 -16.728 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) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.115e-06 1.023e-06 -5.953 -5.990 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.121e-08 6.131e-08 -7.213 -7.212 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.598e-13 - H2 2.299e-13 2.303e-13 -12.639 -12.638 0.001 (0) +H(0) 4.175e-13 + H2 2.088e-13 2.091e-13 -12.680 -12.680 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.107 -67.106 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.506 -69.505 0.001 (0) -[13C](-4) 3.046e-19 - [13C]H4 3.046e-19 3.051e-19 -18.516 -18.516 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.301e-32 - [14C]H4 8.301e-32 8.315e-32 -31.081 -31.080 0.001 (0) -[14C](4) 1.790e-17 - H[14C]O3- 1.446e-17 1.323e-17 -16.840 -16.879 -0.039 (0) - [14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0) - CaH[14C]O3+ 3.053e-19 2.800e-19 -18.515 -18.553 -0.037 (0) - H[14C][18O]O2- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) - H[14C]O[18O]O- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) - H[14C]O2[18O]- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) - Ca[14C]O3 1.673e-20 1.676e-20 -19.776 -19.776 0.001 (0) - [14C]O[18O] 1.251e-20 1.253e-20 -19.903 -19.902 0.001 (0) - [14C]O3-2 8.585e-21 6.014e-21 -20.066 -20.221 -0.155 (0) - CaH[14C]O2[18O]+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) - CaH[14C][18O]O2+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) - CaH[14C]O[18O]O+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) - Ca[14C]O2[18O] 1.002e-22 1.003e-22 -21.999 -21.999 0.001 (0) - H[14C]O[18O]2- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) - H[14C][18O]2O- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) - H[14C][18O]O[18O]- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) - [14C]O2[18O]-2 5.138e-23 3.600e-23 -22.289 -22.444 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.023 -67.023 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.422 -69.422 0.001 (0) +[13C](-4) 2.081e-19 + [13C]H4 2.081e-19 2.084e-19 -18.682 -18.681 0.001 (0) +[13C](4) 6.546e-05 + H[13C]O3- 5.280e-05 4.831e-05 -4.277 -4.316 -0.039 (0) + [13C]O2 1.108e-05 1.110e-05 -4.955 -4.955 0.001 (0) + CaH[13C]O3+ 1.115e-06 1.023e-06 -5.953 -5.990 -0.037 (0) + H[13C][18O]O2- 1.053e-07 9.638e-08 -6.977 -7.016 -0.039 (0) + H[13C]O2[18O]- 1.053e-07 9.638e-08 -6.977 -7.016 -0.039 (0) + H[13C]O[18O]O- 1.053e-07 9.638e-08 -6.977 -7.016 -0.039 (0) + Ca[13C]O3 6.121e-08 6.131e-08 -7.213 -7.212 0.001 (0) + [13C]O[18O] 4.608e-08 4.616e-08 -7.336 -7.336 0.001 (0) + [13C]O3-2 3.140e-08 2.200e-08 -7.503 -7.658 -0.155 (0) + CaH[13C]O[18O]O+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) + CaH[13C][18O]O2+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) + CaH[13C]O2[18O]+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) + Ca[13C]O2[18O] 3.664e-10 3.670e-10 -9.436 -9.435 0.001 (0) + H[13C][18O]O[18O]- 2.102e-10 1.923e-10 -9.677 -9.716 -0.039 (0) + H[13C]O[18O]2- 2.102e-10 1.923e-10 -9.677 -9.716 -0.039 (0) + H[13C][18O]2O- 2.102e-10 1.923e-10 -9.677 -9.716 -0.039 (0) + [13C]O2[18O]-2 1.879e-10 1.317e-10 -9.726 -9.881 -0.155 (0) +[14C](-4) 5.699e-32 + [14C]H4 5.699e-32 5.708e-32 -31.244 -31.244 0.001 (0) +[14C](4) 1.806e-17 + H[14C]O3- 1.459e-17 1.335e-17 -16.836 -16.875 -0.039 (0) + [14C]O2 3.035e-18 3.040e-18 -17.518 -17.517 0.001 (0) + CaH[14C]O3+ 3.080e-19 2.826e-19 -18.511 -18.549 -0.037 (0) + H[14C][18O]O2- 2.910e-20 2.663e-20 -19.536 -19.575 -0.039 (0) + H[14C]O2[18O]- 2.910e-20 2.663e-20 -19.536 -19.575 -0.039 (0) + H[14C]O[18O]O- 2.910e-20 2.663e-20 -19.536 -19.575 -0.039 (0) + Ca[14C]O3 1.689e-20 1.691e-20 -19.772 -19.772 0.001 (0) + [14C]O[18O] 1.262e-20 1.264e-20 -19.899 -19.898 0.001 (0) + [14C]O3-2 8.662e-21 6.068e-21 -20.062 -20.217 -0.155 (0) + CaH[14C]O[18O]O+ 6.146e-22 5.638e-22 -21.211 -21.249 -0.037 (0) + CaH[14C]O2[18O]+ 6.146e-22 5.638e-22 -21.211 -21.249 -0.037 (0) + CaH[14C][18O]O2+ 6.146e-22 5.638e-22 -21.211 -21.249 -0.037 (0) + Ca[14C]O2[18O] 1.011e-22 1.012e-22 -21.995 -21.995 0.001 (0) + H[14C]O[18O]2- 5.807e-23 5.312e-23 -22.236 -22.275 -0.039 (0) + H[14C][18O]O[18O]- 5.807e-23 5.312e-23 -22.236 -22.275 -0.039 (0) + H[14C][18O]2O- 5.807e-23 5.312e-23 -22.236 -22.275 -0.039 (0) + [14C]O2[18O]-2 5.185e-23 3.632e-23 -22.285 -22.440 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.506 -69.505 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.507 -72.506 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.422 -69.422 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.423 -72.423 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.66 -18.52 -2.86 [13C]H4 - [13C]O2(g) -3.49 -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) -28.22 -31.08 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -15.82 -18.68 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.41 -22.92 -1.50 [14C][18O]2 + [14C]H4(g) -28.38 -31.24 -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) -70.22 -72.51 -2.29 [18O]2 + [18O]2(g) -70.13 -72.42 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.58 -14.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.73 -9.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.52 -6.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.42 -11.73 7.69 Ca[14C]O[18O]2 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.58 -14.42 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.72 -9.02 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.51 -6.32 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.41 -11.72 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.70 -16.56 -2.86 CH4 + CH4(g) -13.87 -16.73 -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) -9.49 -12.64 -3.15 H2 + H2(g) -9.53 -12.68 -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) -64.21 -67.11 -2.89 O2 - O[18O](g) -66.91 -69.81 -2.89 O[18O] + O2(g) -64.13 -67.02 -2.89 O2 + O[18O](g) -66.83 -69.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19801,39 +20100,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.40e-18 1.40e-18 2.79e-15 - Ca[14C]O2[18O](s) 8.60e-21 8.60e-21 1.72e-17 - Ca[14C]O[18O]2(s) 1.77e-23 1.77e-23 3.53e-20 - Ca[14C][18O]3(s) 1.21e-26 1.11e-26 2.42e-23 + Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.81e-05 + Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 + Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.56e-11 + Ca[14C]O3(s) 1.41e-18 1.41e-18 2.82e-15 + Ca[14C]O2[18O](s) 8.68e-21 8.68e-21 1.74e-17 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9862 permil - R(13C) 1.11641e-02 -1.4391 permil - R(14C) 2.82303e-15 0.24008 pmc - R(18O) H2O(l) 1.99520e-03 -4.9878 permil - R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) 1.99520e-03 -4.9866 permil + R(13C) 1.12063e-02 2.3305 permil + R(14C) 2.84873e-15 0.24226 pmc + R(18O) H2O(l) 1.99520e-03 -4.9881 permil + R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.10842e-02 -8.5854 permil - R(14C) CO2(aq) 2.78274e-15 0.23665 pmc + R(13C) CO2(aq) 1.11261e-02 -4.8428 permil + R(14C) CO2(aq) 2.80808e-15 0.2388 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9878 permil - R(13C) HCO3- 1.11806e-02 0.039814 permil - R(14C) HCO3- 2.83137e-15 0.24079 pmc - R(18O) CO3-2 1.99520e-03 -4.9878 permil - R(13C) CO3-2 1.11646e-02 -1.3953 permil - R(14C) CO3-2 2.82325e-15 0.2401 pmc - R(13C) CH4(aq) 1.10842e-02 -8.5854 permil - R(14C) CH4(aq) 2.78274e-15 0.23665 pmc - R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12028e-02 2.0205 permil - R(14C) Calcite 2.84260e-15 0.24174 pmc + R(18O) HCO3- 1.99520e-03 -4.9881 permil + R(13C) HCO3- 1.12229e-02 3.815 permil + R(14C) HCO3- 2.85715e-15 0.24298 pmc + R(18O) CO3-2 1.99520e-03 -4.9881 permil + R(13C) CO3-2 1.12067e-02 2.3744 permil + R(14C) CO3-2 2.84895e-15 0.24228 pmc + R(13C) CH4(aq) 1.11261e-02 -4.8428 permil + R(14C) CH4(aq) 2.80808e-15 0.2388 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12451e-02 5.8032 permil + R(14C) Calcite 2.86844e-15 0.24394 pmc --------------------------------Isotope Alphas--------------------------------- @@ -19844,41 +20143,41 @@ 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 -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 -1.6563e-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 -7.7716e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.823e-03 + C 5.840e-03 5.822e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.649e-17 1.644e-17 + [13C] 6.544e-05 6.525e-05 + [14C] 1.664e-17 1.659e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.251 Adjusted to redox equilibrium + pe = -2.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 42 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19890,113 +20189,113 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.136e-17 - CH4 3.136e-17 3.141e-17 -16.504 -16.503 0.001 (0) +C(-4) 1.597e-17 + CH4 1.597e-17 1.600e-17 -16.797 -16.796 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) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.115e-06 1.022e-06 -5.953 -5.990 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.119e-08 6.129e-08 -7.213 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.752e-13 - H2 2.376e-13 2.380e-13 -12.624 -12.623 0.001 (0) +H(0) 4.014e-13 + H2 2.007e-13 2.010e-13 -12.697 -12.697 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.136 -67.135 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.535 -69.534 0.001 (0) -[13C](-4) 3.476e-19 - [13C]H4 3.476e-19 3.481e-19 -18.459 -18.458 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.726e-32 - [14C]H4 8.726e-32 8.740e-32 -31.059 -31.058 0.001 (0) -[14C](4) 1.649e-17 - H[14C]O3- 1.332e-17 1.218e-17 -16.876 -16.914 -0.039 (0) - [14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001 (0) - CaH[14C]O3+ 2.812e-19 2.580e-19 -18.551 -18.588 -0.037 (0) - H[14C][18O]O2- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) - H[14C]O2[18O]- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) - Ca[14C]O3 1.542e-20 1.544e-20 -19.812 -19.811 0.001 (0) - [14C]O[18O] 1.152e-20 1.154e-20 -19.938 -19.938 0.001 (0) - [14C]O3-2 7.908e-21 5.540e-21 -20.102 -20.256 -0.155 (0) - CaH[14C]O2[18O]+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) - CaH[14C][18O]O2+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) - Ca[14C]O2[18O] 9.228e-23 9.243e-23 -22.035 -22.034 0.001 (0) - H[14C][18O]2O- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) - H[14C][18O]O[18O]- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) - H[14C]O[18O]2- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) - [14C]O2[18O]-2 4.734e-23 3.316e-23 -22.325 -22.479 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.989 -66.988 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.388 -69.387 0.001 (0) +[13C](-4) 1.777e-19 + [13C]H4 1.777e-19 1.780e-19 -18.750 -18.750 0.001 (0) +[13C](4) 6.544e-05 + H[13C]O3- 5.278e-05 4.829e-05 -4.278 -4.316 -0.039 (0) + [13C]O2 1.108e-05 1.110e-05 -4.956 -4.955 0.001 (0) + CaH[13C]O3+ 1.115e-06 1.022e-06 -5.953 -5.990 -0.037 (0) + H[13C]O2[18O]- 1.053e-07 9.635e-08 -6.978 -7.016 -0.039 (0) + H[13C]O[18O]O- 1.053e-07 9.635e-08 -6.978 -7.016 -0.039 (0) + H[13C][18O]O2- 1.053e-07 9.635e-08 -6.978 -7.016 -0.039 (0) + Ca[13C]O3 6.119e-08 6.129e-08 -7.213 -7.213 0.001 (0) + [13C]O[18O] 4.607e-08 4.614e-08 -7.337 -7.336 0.001 (0) + [13C]O3-2 3.139e-08 2.199e-08 -7.503 -7.658 -0.155 (0) + CaH[13C][18O]O2+ 2.224e-09 2.040e-09 -8.653 -8.690 -0.037 (0) + CaH[13C]O2[18O]+ 2.224e-09 2.040e-09 -8.653 -8.690 -0.037 (0) + CaH[13C]O[18O]O+ 2.224e-09 2.040e-09 -8.653 -8.690 -0.037 (0) + Ca[13C]O2[18O] 3.663e-10 3.669e-10 -9.436 -9.435 0.001 (0) + H[13C][18O]O[18O]- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) + H[13C]O[18O]2- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) + H[13C][18O]2O- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) + [13C]O2[18O]-2 1.879e-10 1.316e-10 -9.726 -9.881 -0.155 (0) +[14C](-4) 4.485e-32 + [14C]H4 4.485e-32 4.492e-32 -31.348 -31.348 0.001 (0) +[14C](4) 1.664e-17 + H[14C]O3- 1.344e-17 1.229e-17 -16.872 -16.910 -0.039 (0) + [14C]O2 2.796e-18 2.801e-18 -17.553 -17.553 0.001 (0) + CaH[14C]O3+ 2.838e-19 2.603e-19 -18.547 -18.585 -0.037 (0) + H[14C][18O]O2- 2.681e-20 2.453e-20 -19.572 -19.610 -0.039 (0) + H[14C]O2[18O]- 2.681e-20 2.453e-20 -19.572 -19.610 -0.039 (0) + H[14C]O[18O]O- 2.681e-20 2.453e-20 -19.572 -19.610 -0.039 (0) + Ca[14C]O3 1.556e-20 1.558e-20 -19.808 -19.807 0.001 (0) + [14C]O[18O] 1.163e-20 1.165e-20 -19.935 -19.934 0.001 (0) + [14C]O3-2 7.980e-21 5.590e-21 -20.098 -20.253 -0.155 (0) + CaH[14C]O[18O]O+ 5.662e-22 5.194e-22 -21.247 -21.285 -0.037 (0) + CaH[14C]O2[18O]+ 5.662e-22 5.194e-22 -21.247 -21.285 -0.037 (0) + CaH[14C][18O]O2+ 5.662e-22 5.194e-22 -21.247 -21.285 -0.037 (0) + Ca[14C]O2[18O] 9.311e-23 9.326e-23 -22.031 -22.030 0.001 (0) + H[14C][18O]O[18O]- 5.349e-23 4.894e-23 -22.272 -22.310 -0.039 (0) + H[14C][18O]2O- 5.349e-23 4.894e-23 -22.272 -22.310 -0.039 (0) + H[14C]O[18O]2- 5.349e-23 4.894e-23 -22.272 -22.310 -0.039 (0) + [14C]O2[18O]-2 4.776e-23 3.346e-23 -22.321 -22.475 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.535 -69.534 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.536 -72.535 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.388 -69.387 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.389 -72.388 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.60 -18.46 -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) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.20 -31.06 -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) -70.24 -72.53 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -15.89 -18.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.45 -22.95 -1.50 [14C][18O]2 + [14C]H4(g) -28.49 -31.35 -2.86 [14C]H4 + [14C]O2(g) -16.08 -17.55 -1.47 [14C]O2 + [14C]O[18O](g) -18.47 -20.25 -1.79 [14C]O[18O] + [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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.62 -14.46 8.15 Ca[14C][18O]3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.61 -14.46 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.76 -9.06 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.55 -6.36 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.45 -11.76 7.69 Ca[14C]O[18O]2 @@ -20004,14 +20303,14 @@ 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) -13.94 -16.80 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.47 -12.62 -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) -64.24 -67.13 -2.89 O2 - O[18O](g) -66.94 -69.83 -2.89 O[18O] + O2(g) -64.10 -66.99 -2.89 O2 + O[18O](g) -66.80 -69.69 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20035,6 +20334,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 79. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20077,39 +20382,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.29e-18 1.29e-18 2.57e-15 - Ca[14C]O2[18O](s) 7.92e-21 7.92e-21 1.58e-17 - Ca[14C]O[18O]2(s) 1.63e-23 1.63e-23 3.25e-20 - Ca[14C][18O]3(s) 1.11e-26 1.01e-26 2.23e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 + Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 + Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.56e-11 + Ca[14C]O3(s) 1.30e-18 1.30e-18 2.60e-15 + Ca[14C]O2[18O](s) 8.00e-21 8.00e-21 1.60e-17 + Ca[14C]O[18O]2(s) 1.64e-23 1.64e-23 3.28e-20 + Ca[14C][18O]3(s) 1.01e-27 1.02e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9861 permil - R(13C) 1.11642e-02 -1.4351 permil - R(14C) 2.60066e-15 0.22117 pmc - R(18O) H2O(l) 1.99520e-03 -4.9876 permil + R(18O) 1.99520e-03 -4.9864 permil + R(13C) 1.12030e-02 2.0385 permil + R(14C) 2.62432e-15 0.22318 pmc + R(18O) H2O(l) 1.99520e-03 -4.9879 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.10843e-02 -8.5814 permil - R(14C) CO2(aq) 2.56354e-15 0.21801 pmc - R(18O) CO2(aq) 2.07916e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9876 permil - R(13C) HCO3- 1.11807e-02 0.043839 permil - R(14C) HCO3- 2.60834e-15 0.22182 pmc - R(18O) CO3-2 1.99520e-03 -4.9876 permil - R(13C) CO3-2 1.11646e-02 -1.3913 permil - R(14C) CO3-2 2.60086e-15 0.22118 pmc - R(13C) CH4(aq) 1.10843e-02 -8.5814 permil - R(14C) CH4(aq) 2.56354e-15 0.21801 pmc + R(13C) CO2(aq) 1.11228e-02 -5.1327 permil + R(14C) CO2(aq) 2.58687e-15 0.21999 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9879 permil + R(13C) HCO3- 1.12196e-02 3.5226 permil + R(14C) HCO3- 2.63208e-15 0.22384 pmc + R(18O) CO3-2 1.99520e-03 -4.9879 permil + R(13C) CO3-2 1.12035e-02 2.0824 permil + R(14C) CO3-2 2.62453e-15 0.2232 pmc + R(13C) CH4(aq) 1.11228e-02 -5.1327 permil + R(14C) CH4(aq) 2.58687e-15 0.21999 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12028e-02 2.0246 permil - R(14C) Calcite 2.61868e-15 0.2227 pmc + R(13C) Calcite 1.12418e-02 5.5102 permil + R(14C) Calcite 2.64251e-15 0.22472 pmc --------------------------------Isotope Alphas--------------------------------- @@ -20120,14 +20425,14 @@ 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 -2.9976e-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 -1.6676e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6167e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-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 @@ -20138,23 +20443,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.519e-17 1.514e-17 + [13C] 6.542e-05 6.523e-05 + [14C] 1.532e-17 1.528e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.256 Adjusted to redox equilibrium + pe = -2.229 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 37 (138 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20166,128 +20471,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.457e-17 - CH4 3.457e-17 3.463e-17 -16.461 -16.461 0.001 (0) +C(-4) 2.096e-17 + CH4 2.096e-17 2.100e-17 -16.679 -16.678 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) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.990 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.117e-08 6.127e-08 -7.213 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.869e-13 - H2 2.434e-13 2.438e-13 -12.614 -12.613 0.001 (0) +H(0) 4.297e-13 + H2 2.148e-13 2.152e-13 -12.668 -12.667 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.157 -67.156 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.556 -69.555 0.001 (0) -[13C](-4) 3.832e-19 - [13C]H4 3.832e-19 3.838e-19 -18.417 -18.416 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.862e-32 - [14C]H4 8.862e-32 8.876e-32 -31.052 -31.052 0.001 (0) -[14C](4) 1.519e-17 - H[14C]O3- 1.227e-17 1.122e-17 -16.911 -16.950 -0.039 (0) - [14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001 (0) - CaH[14C]O3+ 2.591e-19 2.376e-19 -18.587 -18.624 -0.037 (0) - H[14C][18O]O2- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) - H[14C]O[18O]O- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) - H[14C]O2[18O]- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) - Ca[14C]O3 1.420e-20 1.423e-20 -19.848 -19.847 0.001 (0) - [14C]O[18O] 1.062e-20 1.063e-20 -19.974 -19.973 0.001 (0) - [14C]O3-2 7.285e-21 5.104e-21 -20.138 -20.292 -0.155 (0) - CaH[14C]O2[18O]+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) - CaH[14C][18O]O2+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) - CaH[14C]O[18O]O+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) - Ca[14C]O2[18O] 8.501e-23 8.515e-23 -22.071 -22.070 0.001 (0) - H[14C][18O]O[18O]- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) - H[14C]O[18O]2- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) - H[14C][18O]2O- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) - [14C]O2[18O]-2 4.361e-23 3.055e-23 -22.360 -22.515 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.048 -67.047 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.447 -69.446 0.001 (0) +[13C](-4) 2.332e-19 + [13C]H4 2.332e-19 2.335e-19 -18.632 -18.632 0.001 (0) +[13C](4) 6.542e-05 + H[13C]O3- 5.277e-05 4.828e-05 -4.278 -4.316 -0.039 (0) + [13C]O2 1.108e-05 1.109e-05 -4.956 -4.955 0.001 (0) + CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.990 -0.037 (0) + H[13C]O[18O]O- 1.053e-07 9.632e-08 -6.978 -7.016 -0.039 (0) + H[13C][18O]O2- 1.053e-07 9.632e-08 -6.978 -7.016 -0.039 (0) + H[13C]O2[18O]- 1.053e-07 9.632e-08 -6.978 -7.016 -0.039 (0) + Ca[13C]O3 6.117e-08 6.127e-08 -7.213 -7.213 0.001 (0) + [13C]O[18O] 4.606e-08 4.613e-08 -7.337 -7.336 0.001 (0) + [13C]O3-2 3.138e-08 2.198e-08 -7.503 -7.658 -0.155 (0) + CaH[13C]O2[18O]+ 2.223e-09 2.039e-09 -8.653 -8.690 -0.037 (0) + CaH[13C]O[18O]O+ 2.223e-09 2.039e-09 -8.653 -8.690 -0.037 (0) + CaH[13C][18O]O2+ 2.223e-09 2.039e-09 -8.653 -8.690 -0.037 (0) + Ca[13C]O2[18O] 3.662e-10 3.668e-10 -9.436 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) + H[13C]O[18O]2- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) + H[13C][18O]2O- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) + [13C]O2[18O]-2 1.878e-10 1.316e-10 -9.726 -9.881 -0.155 (0) +[14C](-4) 5.423e-32 + [14C]H4 5.423e-32 5.431e-32 -31.266 -31.265 0.001 (0) +[14C](4) 1.532e-17 + H[14C]O3- 1.238e-17 1.133e-17 -16.907 -16.946 -0.039 (0) + [14C]O2 2.576e-18 2.580e-18 -17.589 -17.588 0.001 (0) + CaH[14C]O3+ 2.614e-19 2.398e-19 -18.583 -18.620 -0.037 (0) + H[14C][18O]O2- 2.470e-20 2.260e-20 -19.607 -19.646 -0.039 (0) + H[14C]O2[18O]- 2.470e-20 2.260e-20 -19.607 -19.646 -0.039 (0) + H[14C]O[18O]O- 2.470e-20 2.260e-20 -19.607 -19.646 -0.039 (0) + Ca[14C]O3 1.433e-20 1.435e-20 -19.844 -19.843 0.001 (0) + [14C]O[18O] 1.071e-20 1.073e-20 -19.970 -19.969 0.001 (0) + [14C]O3-2 7.351e-21 5.150e-21 -20.134 -20.288 -0.155 (0) + CaH[14C]O[18O]O+ 5.216e-22 4.784e-22 -21.283 -21.320 -0.037 (0) + CaH[14C]O2[18O]+ 5.216e-22 4.784e-22 -21.283 -21.320 -0.037 (0) + CaH[14C][18O]O2+ 5.216e-22 4.784e-22 -21.283 -21.320 -0.037 (0) + Ca[14C]O2[18O] 8.578e-23 8.592e-23 -22.067 -22.066 0.001 (0) + H[14C][18O]2O- 4.928e-23 4.508e-23 -22.307 -22.346 -0.039 (0) + H[14C]O[18O]2- 4.928e-23 4.508e-23 -22.307 -22.346 -0.039 (0) + H[14C][18O]O[18O]- 4.928e-23 4.508e-23 -22.307 -22.346 -0.039 (0) + [14C]O2[18O]-2 4.400e-23 3.083e-23 -22.357 -22.511 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.556 -69.555 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.557 -72.556 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.447 -69.446 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.448 -72.447 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.56 -18.42 -2.86 [13C]H4 - [13C]O2(g) -3.49 -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) -28.19 -31.05 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 + [13C]H4(g) -15.77 -18.63 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.48 -22.99 -1.50 [14C][18O]2 + [14C]H4(g) -28.41 -31.27 -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) -70.27 -72.56 -2.29 [18O]2 + [14C]O[18O](g) -18.50 -20.29 -1.79 [14C]O[18O] + [18O]2(g) -70.16 -72.45 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.65 -14.50 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.80 -9.10 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.59 -6.40 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.49 -11.80 7.69 Ca[14C]O[18O]2 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.65 -14.49 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.80 -9.09 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.59 -6.39 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.48 -11.79 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.82 -16.68 -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) -9.46 -12.61 -3.15 H2 + H2(g) -9.52 -12.67 -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) -64.26 -67.16 -2.89 O2 - O[18O](g) -66.96 -69.86 -2.89 O[18O] + O2(g) -64.16 -67.05 -2.89 O2 + O[18O](g) -66.86 -69.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20353,39 +20658,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.19e-18 1.19e-18 2.37e-15 - Ca[14C]O2[18O](s) 7.30e-21 7.30e-21 1.46e-17 - Ca[14C]O[18O]2(s) 1.50e-23 1.50e-23 3.00e-20 - Ca[14C][18O]3(s) 1.03e-26 9.25e-27 2.05e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 + Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 + Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.55e-11 + Ca[14C]O3(s) 1.20e-18 1.20e-18 2.39e-15 + Ca[14C]O2[18O](s) 7.37e-21 7.37e-21 1.47e-17 + Ca[14C]O[18O]2(s) 1.51e-23 1.51e-23 3.02e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.986 permil - R(13C) 1.11642e-02 -1.4314 permil - R(14C) 2.39580e-15 0.20374 pmc - R(18O) H2O(l) 1.99520e-03 -4.9875 permil + R(18O) 1.99520e-03 -4.9863 permil + R(13C) 1.12000e-02 1.7694 permil + R(14C) 2.41759e-15 0.2056 pmc + R(18O) H2O(l) 1.99520e-03 -4.9878 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.10843e-02 -8.5777 permil - R(14C) CO2(aq) 2.36160e-15 0.20084 pmc - R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9875 permil - R(13C) HCO3- 1.11807e-02 0.047547 permil - R(14C) HCO3- 2.40287e-15 0.20435 pmc - R(18O) CO3-2 1.99520e-03 -4.9875 permil - R(13C) CO3-2 1.11647e-02 -1.3876 permil - R(14C) CO3-2 2.39598e-15 0.20376 pmc - R(13C) CH4(aq) 1.10843e-02 -8.5777 permil - R(14C) CH4(aq) 2.36160e-15 0.20084 pmc + R(13C) CO2(aq) 1.11198e-02 -5.3998 permil + R(14C) CO2(aq) 2.38309e-15 0.20266 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9878 permil + R(13C) HCO3- 1.12166e-02 3.2531 permil + R(14C) HCO3- 2.42473e-15 0.2062 pmc + R(18O) CO3-2 1.99520e-03 -4.9878 permil + R(13C) CO3-2 1.12005e-02 1.8133 permil + R(14C) CO3-2 2.41778e-15 0.20561 pmc + R(13C) CH4(aq) 1.11198e-02 -5.3998 permil + R(14C) CH4(aq) 2.38309e-15 0.20266 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12029e-02 2.0283 permil - R(14C) Calcite 2.41240e-15 0.20516 pmc + R(13C) Calcite 1.12388e-02 5.2402 permil + R(14C) Calcite 2.43435e-15 0.20702 pmc --------------------------------Isotope Alphas--------------------------------- @@ -20396,14 +20701,14 @@ 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 -6.7724e-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 -1.8084e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6346e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-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 @@ -20414,23 +20719,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.399e-17 1.395e-17 + [13C] 6.540e-05 6.521e-05 + [14C] 1.412e-17 1.408e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.250 Adjusted to redox equilibrium + pe = -2.224 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.451e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 43 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20442,128 +20747,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.054e-17 - CH4 3.054e-17 3.059e-17 -16.515 -16.514 0.001 (0) +C(-4) 1.904e-17 + CH4 1.904e-17 1.907e-17 -16.720 -16.720 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) + CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.116e-08 6.126e-08 -7.214 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.721e-13 - H2 2.360e-13 2.364e-13 -12.627 -12.626 0.001 (0) +H(0) 4.194e-13 + H2 2.097e-13 2.101e-13 -12.678 -12.678 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.130 -67.129 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.529 -69.528 0.001 (0) -[13C](-4) 3.386e-19 - [13C]H4 3.386e-19 3.391e-19 -18.470 -18.470 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.213e-32 - [14C]H4 7.213e-32 7.225e-32 -31.142 -31.141 0.001 (0) -[14C](4) 1.399e-17 - H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.985 -0.039 (0) - [14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0) - CaH[14C]O3+ 2.387e-19 2.189e-19 -18.622 -18.660 -0.037 (0) - H[14C][18O]O2- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) - H[14C]O[18O]O- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) - H[14C]O2[18O]- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) - Ca[14C]O3 1.308e-20 1.310e-20 -19.883 -19.883 0.001 (0) - [14C]O[18O] 9.779e-21 9.795e-21 -20.010 -20.009 0.001 (0) - [14C]O3-2 6.711e-21 4.702e-21 -20.173 -20.328 -0.155 (0) - CaH[14C]O2[18O]+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) - CaH[14C][18O]O2+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) - CaH[14C]O[18O]O+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) - Ca[14C]O2[18O] 7.831e-23 7.844e-23 -22.106 -22.105 0.001 (0) - H[14C]O[18O]2- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) - H[14C][18O]2O- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) - H[14C][18O]O[18O]- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) - [14C]O2[18O]-2 4.017e-23 2.814e-23 -22.396 -22.551 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.027 -67.026 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.426 -69.425 0.001 (0) +[13C](-4) 2.117e-19 + [13C]H4 2.117e-19 2.121e-19 -18.674 -18.674 0.001 (0) +[13C](4) 6.540e-05 + H[13C]O3- 5.275e-05 4.826e-05 -4.278 -4.316 -0.039 (0) + [13C]O2 1.107e-05 1.109e-05 -4.956 -4.955 0.001 (0) + CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.991 -0.037 (0) + H[13C][18O]O2- 1.053e-07 9.629e-08 -6.978 -7.016 -0.039 (0) + H[13C]O2[18O]- 1.053e-07 9.629e-08 -6.978 -7.016 -0.039 (0) + H[13C]O[18O]O- 1.053e-07 9.629e-08 -6.978 -7.016 -0.039 (0) + Ca[13C]O3 6.116e-08 6.126e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.604e-08 4.612e-08 -7.337 -7.336 0.001 (0) + [13C]O3-2 3.137e-08 2.198e-08 -7.503 -7.658 -0.155 (0) + CaH[13C]O[18O]O+ 2.223e-09 2.039e-09 -8.653 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.223e-09 2.039e-09 -8.653 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.223e-09 2.039e-09 -8.653 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.661e-10 3.667e-10 -9.436 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.100e-10 1.921e-10 -9.678 -9.716 -0.039 (0) + H[13C]O[18O]2- 2.100e-10 1.921e-10 -9.678 -9.716 -0.039 (0) + H[13C][18O]2O- 2.100e-10 1.921e-10 -9.678 -9.716 -0.039 (0) + [13C]O2[18O]-2 1.878e-10 1.316e-10 -9.726 -9.881 -0.155 (0) +[14C](-4) 4.537e-32 + [14C]H4 4.537e-32 4.545e-32 -31.343 -31.342 0.001 (0) +[14C](4) 1.412e-17 + H[14C]O3- 1.140e-17 1.043e-17 -16.943 -16.982 -0.039 (0) + [14C]O2 2.373e-18 2.377e-18 -17.625 -17.624 0.001 (0) + CaH[14C]O3+ 2.408e-19 2.209e-19 -18.618 -18.656 -0.037 (0) + H[14C][18O]O2- 2.275e-20 2.082e-20 -19.643 -19.682 -0.039 (0) + H[14C]O2[18O]- 2.275e-20 2.082e-20 -19.643 -19.682 -0.039 (0) + H[14C]O[18O]O- 2.275e-20 2.082e-20 -19.643 -19.682 -0.039 (0) + Ca[14C]O3 1.320e-20 1.322e-20 -19.879 -19.879 0.001 (0) + [14C]O[18O] 9.868e-21 9.884e-21 -20.006 -20.005 0.001 (0) + [14C]O3-2 6.772e-21 4.744e-21 -20.169 -20.324 -0.155 (0) + CaH[14C]O[18O]O+ 4.805e-22 4.408e-22 -21.318 -21.356 -0.037 (0) + CaH[14C]O2[18O]+ 4.805e-22 4.408e-22 -21.318 -21.356 -0.037 (0) + CaH[14C][18O]O2+ 4.805e-22 4.408e-22 -21.318 -21.356 -0.037 (0) + Ca[14C]O2[18O] 7.902e-23 7.915e-23 -22.102 -22.102 0.001 (0) + H[14C]O[18O]2- 4.540e-23 4.153e-23 -22.343 -22.382 -0.039 (0) + H[14C][18O]O[18O]- 4.540e-23 4.153e-23 -22.343 -22.382 -0.039 (0) + H[14C][18O]2O- 4.540e-23 4.153e-23 -22.343 -22.382 -0.039 (0) + [14C]O2[18O]-2 4.054e-23 2.840e-23 -22.392 -22.547 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.529 -69.528 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.530 -72.529 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.426 -69.425 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.427 -72.427 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.61 -18.47 -2.86 [13C]H4 + [13C]H4(g) -15.81 -18.67 -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) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -28.28 -31.14 -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) -70.24 -72.53 -2.29 [18O]2 + [14C][18O]2(g) -21.52 -23.02 -1.50 [14C][18O]2 + [14C]H4(g) -28.48 -31.34 -2.86 [14C]H4 + [14C]O2(g) -16.16 -17.62 -1.47 [14C]O2 + [14C]O[18O](g) -18.54 -20.32 -1.79 [14C]O[18O] + [18O]2(g) -70.14 -72.43 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.69 -14.53 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.84 -9.13 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.63 -6.43 8.19 Ca[14C]O3 + Ca[14C][18O]3(s) -22.68 -14.53 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.83 -9.13 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.62 -6.43 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.52 -11.83 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.65 -16.51 -2.86 CH4 + CH4(g) -13.86 -16.72 -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) -9.48 -12.63 -3.15 H2 + H2(g) -9.53 -12.68 -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) -64.24 -67.13 -2.89 O2 - O[18O](g) -66.94 -69.83 -2.89 O[18O] + O2(g) -64.13 -67.03 -2.89 O2 + O[18O](g) -66.83 -69.73 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20629,39 +20934,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.09e-18 1.09e-18 2.18e-15 - Ca[14C]O2[18O](s) 6.73e-21 6.73e-21 1.35e-17 - Ca[14C]O[18O]2(s) 1.38e-23 1.38e-23 2.76e-20 - Ca[14C][18O]3(s) 9.45e-27 8.45e-27 1.89e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 + Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 + Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.55e-11 + Ca[14C]O3(s) 1.10e-18 1.10e-18 2.20e-15 + Ca[14C]O2[18O](s) 6.79e-21 6.79e-21 1.36e-17 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.02e-27 2.47e-29 2.05e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9858 permil - R(13C) 1.11642e-02 -1.428 permil - R(14C) 2.20708e-15 0.18769 pmc - R(18O) H2O(l) 1.99520e-03 -4.9873 permil + R(18O) 1.99520e-03 -4.9861 permil + R(13C) 1.11972e-02 1.5215 permil + R(14C) 2.22715e-15 0.1894 pmc + R(18O) H2O(l) 1.99520e-03 -4.9877 permil R(18O) OH- 1.92123e-03 -41.875 permil - R(18O) H3O+ 2.04133e-03 18.021 permil - R(13C) CO2(aq) 1.10843e-02 -8.5743 permil - R(14C) CO2(aq) 2.17558e-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(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 - R(14C) CO3-2 2.20725e-15 0.18771 pmc - R(13C) CH4(aq) 1.10843e-02 -8.5743 permil - R(14C) CH4(aq) 2.17558e-15 0.18502 pmc + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.11171e-02 -5.6459 permil + R(14C) CO2(aq) 2.19536e-15 0.1867 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9877 permil + R(13C) HCO3- 1.12138e-02 3.0048 permil + R(14C) HCO3- 2.23373e-15 0.18996 pmc + R(18O) CO3-2 1.99520e-03 -4.9877 permil + R(13C) CO3-2 1.11977e-02 1.5654 permil + R(14C) CO3-2 2.22732e-15 0.18942 pmc + R(13C) CH4(aq) 1.11171e-02 -5.6459 permil + R(14C) CH4(aq) 2.19536e-15 0.1867 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12029e-02 2.0317 permil - R(14C) Calcite 2.22237e-15 0.189 pmc + R(13C) Calcite 1.12360e-02 4.9914 permil + R(14C) Calcite 2.24256e-15 0.19071 pmc --------------------------------Isotope Alphas--------------------------------- @@ -20672,17 +20977,17 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7808e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7017e-09 0 Alpha 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 8.6597e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ @@ -20690,23 +20995,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.289e-17 1.285e-17 + [13C] 6.539e-05 6.520e-05 + [14C] 1.301e-17 1.297e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.210 Adjusted to redox equilibrium + pe = -2.234 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20718,107 +21023,107 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.466e-17 - CH4 1.466e-17 1.469e-17 -16.834 -16.833 0.001 (0) +C(-4) 2.309e-17 + CH4 2.309e-17 2.313e-17 -16.637 -16.636 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.114e-08 6.124e-08 -7.214 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.929e-13 - H2 1.965e-13 1.968e-13 -12.707 -12.706 0.001 (0) +H(0) 4.402e-13 + H2 2.201e-13 2.205e-13 -12.657 -12.657 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.970 -66.970 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.369 -69.369 0.001 (0) -[13C](-4) 1.625e-19 - [13C]H4 1.625e-19 1.628e-19 -18.789 -18.788 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.190e-32 - [14C]H4 3.190e-32 3.195e-32 -31.496 -31.495 0.001 (0) -[14C](4) 1.289e-17 - H[14C]O3- 1.041e-17 9.525e-18 -16.982 -17.021 -0.039 (0) - [14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0) - CaH[14C]O3+ 2.199e-19 2.017e-19 -18.658 -18.695 -0.037 (0) - H[14C][18O]O2- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) - H[14C]O[18O]O- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) - H[14C]O2[18O]- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) - Ca[14C]O3 1.205e-20 1.207e-20 -19.919 -19.918 0.001 (0) - [14C]O[18O] 9.009e-21 9.023e-21 -20.045 -20.045 0.001 (0) - [14C]O3-2 6.183e-21 4.331e-21 -20.209 -20.363 -0.155 (0) - CaH[14C]O2[18O]+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) - CaH[14C][18O]O2+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) - Ca[14C]O2[18O] 7.214e-23 7.226e-23 -22.142 -22.141 0.001 (0) - H[14C][18O]2O- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) - H[14C][18O]O[18O]- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) - H[14C]O[18O]2- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) - [14C]O2[18O]-2 3.701e-23 2.593e-23 -22.432 -22.586 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.069 -67.068 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.468 -69.467 0.001 (0) +[13C](-4) 2.567e-19 + [13C]H4 2.567e-19 2.571e-19 -18.591 -18.590 0.001 (0) +[13C](4) 6.539e-05 + H[13C]O3- 5.274e-05 4.825e-05 -4.278 -4.316 -0.039 (0) + [13C]O2 1.107e-05 1.109e-05 -4.956 -4.955 0.001 (0) + CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.991 -0.037 (0) + H[13C]O2[18O]- 1.052e-07 9.627e-08 -6.978 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.052e-07 9.627e-08 -6.978 -7.017 -0.039 (0) + H[13C][18O]O2- 1.052e-07 9.627e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.114e-08 6.124e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.603e-08 4.611e-08 -7.337 -7.336 0.001 (0) + [13C]O3-2 3.137e-08 2.197e-08 -7.504 -7.658 -0.155 (0) + CaH[13C][18O]O2+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.660e-10 3.666e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.100e-10 1.921e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.100e-10 1.921e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.100e-10 1.921e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.877e-10 1.315e-10 -9.726 -9.881 -0.155 (0) +[14C](-4) 5.069e-32 + [14C]H4 5.069e-32 5.078e-32 -31.295 -31.294 0.001 (0) +[14C](4) 1.301e-17 + H[14C]O3- 1.051e-17 9.611e-18 -16.979 -17.017 -0.039 (0) + [14C]O2 2.186e-18 2.190e-18 -17.660 -17.660 0.001 (0) + CaH[14C]O3+ 2.218e-19 2.035e-19 -18.654 -18.691 -0.037 (0) + H[14C][18O]O2- 2.096e-20 1.918e-20 -19.679 -19.717 -0.039 (0) + H[14C]O2[18O]- 2.096e-20 1.918e-20 -19.679 -19.717 -0.039 (0) + H[14C]O[18O]O- 2.096e-20 1.918e-20 -19.679 -19.717 -0.039 (0) + Ca[14C]O3 1.216e-20 1.218e-20 -19.915 -19.914 0.001 (0) + [14C]O[18O] 9.090e-21 9.105e-21 -20.041 -20.041 0.001 (0) + [14C]O3-2 6.239e-21 4.371e-21 -20.205 -20.359 -0.155 (0) + CaH[14C]O[18O]O+ 4.426e-22 4.060e-22 -21.354 -21.391 -0.037 (0) + CaH[14C]O2[18O]+ 4.426e-22 4.060e-22 -21.354 -21.391 -0.037 (0) + CaH[14C][18O]O2+ 4.426e-22 4.060e-22 -21.354 -21.391 -0.037 (0) + Ca[14C]O2[18O] 7.280e-23 7.292e-23 -22.138 -22.137 0.001 (0) + H[14C][18O]O[18O]- 4.182e-23 3.826e-23 -22.379 -22.417 -0.039 (0) + H[14C][18O]2O- 4.182e-23 3.826e-23 -22.379 -22.417 -0.039 (0) + H[14C]O[18O]2- 4.182e-23 3.826e-23 -22.379 -22.417 -0.039 (0) + [14C]O2[18O]-2 3.734e-23 2.616e-23 -22.428 -22.582 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.369 -69.369 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.371 -72.370 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.468 -69.467 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.469 -72.468 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 + [13C]H4(g) -15.73 -18.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 + [14C]H4(g) -28.43 -31.29 -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) -70.08 -72.37 -2.29 [18O]2 + [14C]O[18O](g) -18.57 -20.36 -1.79 [14C]O[18O] + [18O]2(g) -70.18 -72.47 -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] @@ -20832,14 +21137,14 @@ 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) -13.97 -16.83 -2.86 CH4 + CH4(g) -13.78 -16.64 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -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) -64.08 -66.97 -2.89 O2 - O[18O](g) -66.78 -69.67 -2.89 O[18O] + O2(g) -64.18 -67.07 -2.89 O2 + O[18O](g) -66.88 -69.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20863,6 +21168,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 82. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20905,39 +21216,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.01e-18 1.01e-18 2.01e-15 - Ca[14C]O2[18O](s) 6.20e-21 6.20e-21 1.24e-17 - Ca[14C]O[18O]2(s) 1.27e-23 1.27e-23 2.54e-20 - Ca[14C][18O]3(s) 8.70e-27 7.70e-27 1.74e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 + Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.55e-11 + Ca[14C]O3(s) 1.02e-18 1.02e-18 2.03e-15 + Ca[14C]O2[18O](s) 6.25e-21 6.25e-21 1.25e-17 + Ca[14C]O[18O]2(s) 1.28e-23 1.28e-23 2.57e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9857 permil - R(13C) 1.11643e-02 -1.4248 permil - R(14C) 2.03322e-15 0.17291 pmc - R(18O) H2O(l) 1.99520e-03 -4.9872 permil + R(18O) 1.99520e-03 -4.986 permil + R(13C) 1.11947e-02 1.2931 permil + R(14C) 2.05171e-15 0.17448 pmc + R(18O) H2O(l) 1.99520e-03 -4.9875 permil R(18O) OH- 1.92123e-03 -41.875 permil - R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.10844e-02 -8.5712 permil - R(14C) CO2(aq) 2.00420e-15 0.17044 pmc + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.11145e-02 -5.8728 permil + R(14C) CO2(aq) 2.02242e-15 0.17199 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 0.054114 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 - R(14C) CO3-2 2.03338e-15 0.17292 pmc - R(13C) CH4(aq) 1.10844e-02 -8.5712 permil - R(14C) CH4(aq) 2.00420e-15 0.17044 pmc + R(18O) HCO3- 1.99520e-03 -4.9875 permil + R(13C) HCO3- 1.12112e-02 2.776 permil + R(14C) HCO3- 2.05777e-15 0.175 pmc + R(18O) CO3-2 1.99520e-03 -4.9875 permil + R(13C) CO3-2 1.11951e-02 1.337 permil + R(14C) CO3-2 2.05186e-15 0.17449 pmc + R(13C) CH4(aq) 1.11145e-02 -5.8728 permil + R(14C) CH4(aq) 2.02242e-15 0.17199 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12030e-02 2.0349 permil - R(14C) Calcite 2.04731e-15 0.17411 pmc + R(13C) Calcite 1.12334e-02 4.7622 permil + R(14C) Calcite 2.06593e-15 0.17569 pmc --------------------------------Isotope Alphas--------------------------------- @@ -20948,14 +21259,14 @@ 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 -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 -1.6791e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5894e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.199e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20966,23 +21277,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.187e-17 1.184e-17 + [13C] 6.537e-05 6.518e-05 + [14C] 1.198e-17 1.195e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.227 Adjusted to redox equilibrium + pe = -2.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 41 (142 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20994,128 +21305,128 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.026e-17 - CH4 2.026e-17 2.029e-17 -16.693 -16.693 0.001 (0) +C(-4) 2.832e-17 + CH4 2.832e-17 2.837e-17 -16.548 -16.547 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.113e-08 6.123e-08 -7.214 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.260e-13 - H2 2.130e-13 2.134e-13 -12.672 -12.671 0.001 (0) +H(0) 4.632e-13 + H2 2.316e-13 2.320e-13 -12.635 -12.635 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.041 -67.040 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.440 -69.439 0.001 (0) -[13C](-4) 2.245e-19 - [13C]H4 2.245e-19 2.249e-19 -18.649 -18.648 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.060e-32 - [14C]H4 4.060e-32 4.067e-32 -31.391 -31.391 0.001 (0) -[14C](4) 1.187e-17 - H[14C]O3- 9.591e-18 8.775e-18 -17.018 -17.057 -0.039 (0) - [14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0) - CaH[14C]O3+ 2.025e-19 1.858e-19 -18.693 -18.731 -0.037 (0) - H[14C][18O]O2- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) - H[14C]O[18O]O- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) - H[14C]O2[18O]- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) - Ca[14C]O3 1.110e-20 1.112e-20 -19.955 -19.954 0.001 (0) - [14C]O[18O] 8.299e-21 8.313e-21 -20.081 -20.080 0.001 (0) - [14C]O3-2 5.696e-21 3.990e-21 -20.244 -20.399 -0.155 (0) - CaH[14C]O2[18O]+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) - CaH[14C][18O]O2+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) - CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) - Ca[14C]O2[18O] 6.646e-23 6.657e-23 -22.177 -22.177 0.001 (0) - H[14C][18O]O[18O]- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) - H[14C]O[18O]2- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) - H[14C][18O]2O- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) - [14C]O2[18O]-2 3.409e-23 2.388e-23 -22.467 -22.622 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.113 -67.113 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.512 -69.512 0.001 (0) +[13C](-4) 3.148e-19 + [13C]H4 3.148e-19 3.153e-19 -18.502 -18.501 0.001 (0) +[13C](4) 6.537e-05 + H[13C]O3- 5.273e-05 4.824e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.107e-05 1.109e-05 -4.956 -4.955 0.001 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) + H[13C]O[18O]O- 1.052e-07 9.625e-08 -6.978 -7.017 -0.039 (0) + H[13C][18O]O2- 1.052e-07 9.625e-08 -6.978 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.052e-07 9.625e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.113e-08 6.123e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.602e-08 4.610e-08 -7.337 -7.336 0.001 (0) + [13C]O3-2 3.136e-08 2.197e-08 -7.504 -7.658 -0.155 (0) + CaH[13C]O2[18O]+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.659e-10 3.665e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.877e-10 1.315e-10 -9.727 -9.881 -0.155 (0) +[14C](-4) 5.728e-32 + [14C]H4 5.728e-32 5.737e-32 -31.242 -31.241 0.001 (0) +[14C](4) 1.198e-17 + H[14C]O3- 9.678e-18 8.854e-18 -17.014 -17.053 -0.039 (0) + [14C]O2 2.014e-18 2.017e-18 -17.696 -17.695 0.001 (0) + CaH[14C]O3+ 2.044e-19 1.875e-19 -18.690 -18.727 -0.037 (0) + H[14C][18O]O2- 1.931e-20 1.767e-20 -19.714 -19.753 -0.039 (0) + H[14C]O2[18O]- 1.931e-20 1.767e-20 -19.714 -19.753 -0.039 (0) + H[14C]O[18O]O- 1.931e-20 1.767e-20 -19.714 -19.753 -0.039 (0) + Ca[14C]O3 1.120e-20 1.122e-20 -19.951 -19.950 0.001 (0) + [14C]O[18O] 8.374e-21 8.388e-21 -20.077 -20.076 0.001 (0) + [14C]O3-2 5.747e-21 4.026e-21 -20.241 -20.395 -0.155 (0) + CaH[14C]O[18O]O+ 4.078e-22 3.741e-22 -21.390 -21.427 -0.037 (0) + CaH[14C]O2[18O]+ 4.078e-22 3.741e-22 -21.390 -21.427 -0.037 (0) + CaH[14C][18O]O2+ 4.078e-22 3.741e-22 -21.390 -21.427 -0.037 (0) + Ca[14C]O2[18O] 6.706e-23 6.717e-23 -22.174 -22.173 0.001 (0) + H[14C][18O]2O- 3.853e-23 3.525e-23 -22.414 -22.453 -0.039 (0) + H[14C]O[18O]2- 3.853e-23 3.525e-23 -22.414 -22.453 -0.039 (0) + H[14C][18O]O[18O]- 3.853e-23 3.525e-23 -22.414 -22.453 -0.039 (0) + [14C]O2[18O]-2 3.440e-23 2.410e-23 -22.463 -22.618 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.440 -69.439 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.441 -72.440 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.512 -69.512 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.513 -72.513 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.79 -18.65 -2.86 [13C]H4 + [13C]H4(g) -15.64 -18.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 + [14C][18O]2(g) -21.59 -23.10 -1.50 [14C][18O]2 + [14C]H4(g) -28.38 -31.24 -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) -70.15 -72.44 -2.29 [18O]2 + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.76 -14.60 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.91 -9.20 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.70 -6.50 8.19 Ca[14C]O3 + Ca[14C]O2[18O](s) -16.90 -9.20 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.69 -6.50 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.59 -11.90 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.69 -16.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.52 -12.67 -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) -64.15 -67.04 -2.89 O2 - O[18O](g) -66.85 -69.74 -2.89 O[18O] + O2(g) -64.22 -67.11 -2.89 O2 + O[18O](g) -66.92 -69.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21181,39 +21492,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 9.27e-19 9.27e-19 1.85e-15 - Ca[14C]O2[18O](s) 5.71e-21 5.71e-21 1.14e-17 - Ca[14C]O[18O]2(s) 1.17e-23 1.17e-23 2.34e-20 - Ca[14C][18O]3(s) 8.02e-27 7.02e-27 1.60e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 + Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.55e-11 + Ca[14C]O3(s) 9.35e-19 9.35e-19 1.87e-15 + Ca[14C]O2[18O](s) 5.76e-21 5.76e-21 1.15e-17 + Ca[14C]O[18O]2(s) 1.18e-23 1.18e-23 2.36e-20 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9855 permil - R(13C) 1.11643e-02 -1.4219 permil - R(14C) 1.87306e-15 0.15929 pmc - R(18O) H2O(l) 1.99520e-03 -4.9871 permil + R(18O) 1.99520e-03 -4.9859 permil + R(13C) 1.11923e-02 1.0826 permil + R(14C) 1.89008e-15 0.16074 pmc + R(18O) H2O(l) 1.99520e-03 -4.9874 permil R(18O) OH- 1.92123e-03 -41.875 permil - R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.10844e-02 -8.5683 permil - R(14C) CO2(aq) 1.84632e-15 0.15702 pmc + R(18O) H3O+ 2.04133e-03 18.021 permil + R(13C) CO2(aq) 1.11122e-02 -6.0818 permil + R(14C) CO2(aq) 1.86311e-15 0.15844 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9871 permil - R(13C) HCO3- 1.11808e-02 0.057015 permil - R(14C) HCO3- 1.87859e-15 0.15976 pmc - R(18O) CO3-2 1.99520e-03 -4.9871 permil - R(13C) CO3-2 1.11648e-02 -1.3782 permil - R(14C) CO3-2 1.87320e-15 0.1593 pmc - R(13C) CH4(aq) 1.10844e-02 -8.5683 permil - R(14C) CH4(aq) 1.84632e-15 0.15702 pmc + R(18O) HCO3- 1.99520e-03 -4.9874 permil + R(13C) HCO3- 1.12089e-02 2.5652 permil + R(14C) HCO3- 1.89567e-15 0.16121 pmc + R(18O) CO3-2 1.99520e-03 -4.9874 permil + R(13C) CO3-2 1.11928e-02 1.1264 permil + R(14C) CO3-2 1.89023e-15 0.16075 pmc + R(13C) CH4(aq) 1.11122e-02 -6.0818 permil + R(14C) CH4(aq) 1.86311e-15 0.15844 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12030e-02 2.0378 permil - R(14C) Calcite 1.88604e-15 0.16039 pmc + R(13C) Calcite 1.12311e-02 4.5509 permil + R(14C) Calcite 1.90318e-15 0.16185 pmc --------------------------------Isotope Alphas--------------------------------- @@ -21224,14 +21535,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.8039e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5692e-09 0 Alpha 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 7.7716e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.6653e-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 @@ -21242,23 +21553,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.094e-17 1.091e-17 + [13C] 6.536e-05 6.517e-05 + [14C] 1.104e-17 1.101e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.253 Adjusted to redox equilibrium + pe = -2.272 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21270,113 +21581,113 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.282e-17 - CH4 3.282e-17 3.287e-17 -16.484 -16.483 0.001 (0) +C(-4) 4.580e-17 + CH4 4.580e-17 4.588e-17 -16.339 -16.338 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.112e-08 6.122e-08 -7.214 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.806e-13 - H2 2.403e-13 2.407e-13 -12.619 -12.619 0.001 (0) +H(0) 5.224e-13 + H2 2.612e-13 2.616e-13 -12.583 -12.582 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.145 -67.145 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.544 -69.544 0.001 (0) -[13C](-4) 3.638e-19 - [13C]H4 3.638e-19 3.644e-19 -18.439 -18.438 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.059e-32 - [14C]H4 6.059e-32 6.069e-32 -31.218 -31.217 0.001 (0) -[14C](4) 1.094e-17 - H[14C]O3- 8.836e-18 8.084e-18 -17.054 -17.092 -0.039 (0) - [14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0) - CaH[14C]O3+ 1.866e-19 1.712e-19 -18.729 -18.767 -0.037 (0) - H[14C][18O]O2- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) - H[14C]O[18O]O- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) - H[14C]O2[18O]- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) - Ca[14C]O3 1.023e-20 1.025e-20 -19.990 -19.989 0.001 (0) - [14C]O[18O] 7.645e-21 7.658e-21 -20.117 -20.116 0.001 (0) - [14C]O3-2 5.247e-21 3.676e-21 -20.280 -20.435 -0.155 (0) - CaH[14C]O2[18O]+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) - CaH[14C][18O]O2+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) - CaH[14C]O[18O]O+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) - Ca[14C]O2[18O] 6.122e-23 6.132e-23 -22.213 -22.212 0.001 (0) - H[14C]O[18O]2- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) - H[14C][18O]2O- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) - H[14C][18O]O[18O]- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) - [14C]O2[18O]-2 3.141e-23 2.200e-23 -22.503 -22.658 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.218 -67.217 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.617 -69.616 0.001 (0) +[13C](-4) 5.090e-19 + [13C]H4 5.090e-19 5.098e-19 -18.293 -18.293 0.001 (0) +[13C](4) 6.536e-05 + H[13C]O3- 5.272e-05 4.823e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.107e-05 1.108e-05 -4.956 -4.955 0.001 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) + H[13C][18O]O2- 1.052e-07 9.623e-08 -6.978 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.052e-07 9.623e-08 -6.978 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.052e-07 9.623e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.112e-08 6.122e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.601e-08 4.609e-08 -7.337 -7.336 0.001 (0) + [13C]O3-2 3.135e-08 2.196e-08 -7.504 -7.658 -0.155 (0) + CaH[13C]O[18O]O+ 2.221e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.221e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.221e-09 2.038e-09 -8.653 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.658e-10 3.664e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.877e-10 1.315e-10 -9.727 -9.881 -0.155 (0) +[14C](-4) 8.534e-32 + [14C]H4 8.534e-32 8.548e-32 -31.069 -31.068 0.001 (0) +[14C](4) 1.104e-17 + H[14C]O3- 8.916e-18 8.157e-18 -17.050 -17.088 -0.039 (0) + [14C]O2 1.855e-18 1.858e-18 -17.732 -17.731 0.001 (0) + CaH[14C]O3+ 1.883e-19 1.727e-19 -18.725 -18.763 -0.037 (0) + H[14C][18O]O2- 1.779e-20 1.627e-20 -19.750 -19.788 -0.039 (0) + H[14C]O2[18O]- 1.779e-20 1.627e-20 -19.750 -19.788 -0.039 (0) + H[14C]O[18O]O- 1.779e-20 1.627e-20 -19.750 -19.788 -0.039 (0) + Ca[14C]O3 1.032e-20 1.034e-20 -19.986 -19.986 0.001 (0) + [14C]O[18O] 7.715e-21 7.727e-21 -20.113 -20.112 0.001 (0) + [14C]O3-2 5.295e-21 3.709e-21 -20.276 -20.431 -0.155 (0) + CaH[14C]O[18O]O+ 3.756e-22 3.446e-22 -21.425 -21.463 -0.037 (0) + CaH[14C]O2[18O]+ 3.756e-22 3.446e-22 -21.425 -21.463 -0.037 (0) + CaH[14C][18O]O2+ 3.756e-22 3.446e-22 -21.425 -21.463 -0.037 (0) + Ca[14C]O2[18O] 6.178e-23 6.188e-23 -22.209 -22.208 0.001 (0) + H[14C]O[18O]2- 3.549e-23 3.247e-23 -22.450 -22.489 -0.039 (0) + H[14C][18O]O[18O]- 3.549e-23 3.247e-23 -22.450 -22.489 -0.039 (0) + H[14C][18O]2O- 3.549e-23 3.247e-23 -22.450 -22.489 -0.039 (0) + [14C]O2[18O]-2 3.169e-23 2.220e-23 -22.499 -22.654 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.544 -69.544 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.545 -72.545 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.617 -69.616 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.618 -72.617 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -15.43 -18.29 -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) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -28.36 -31.22 -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) -70.25 -72.54 -2.29 [18O]2 + [14C]H4(g) -28.21 -31.07 -2.86 [14C]H4 + [14C]O2(g) -16.26 -17.73 -1.47 [14C]O2 + [14C]O[18O](g) -18.64 -20.43 -1.79 [14C]O[18O] + [18O]2(g) -70.33 -72.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.80 -14.64 8.15 Ca[14C][18O]3 + Ca[14C][18O]3(s) -22.79 -14.64 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.94 -9.24 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.73 -6.54 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.63 -11.94 7.69 Ca[14C]O[18O]2 @@ -21384,14 +21695,14 @@ 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) -13.62 -16.48 -2.86 CH4 + CH4(g) -13.48 -16.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.47 -12.62 -3.15 H2 + H2(g) -9.43 -12.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.25 -67.14 -2.89 O2 - O[18O](g) -66.95 -69.84 -2.89 O[18O] + O2(g) -64.32 -67.22 -2.89 O2 + O[18O](g) -67.02 -69.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21457,39 +21768,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 8.54e-19 8.54e-19 1.71e-15 - Ca[14C]O2[18O](s) 5.26e-21 5.26e-21 1.05e-17 - Ca[14C]O[18O]2(s) 1.08e-23 1.08e-23 2.16e-20 - Ca[14C][18O]3(s) 7.38e-27 6.38e-27 1.48e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 + Ca[14C]O3(s) 8.62e-19 8.62e-19 1.72e-15 + Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C]O[18O]2(s) 1.09e-23 1.09e-23 2.18e-20 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9854 permil - R(13C) 1.11643e-02 -1.4192 permil - R(14C) 1.72551e-15 0.14674 pmc - R(18O) H2O(l) 1.99520e-03 -4.9869 permil - R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) 1.99520e-03 -4.9857 permil + R(13C) 1.11901e-02 0.88857 permil + R(14C) 1.74203e-15 0.14815 pmc + R(18O) H2O(l) 1.99520e-03 -4.9873 permil + R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.10844e-02 -8.5657 permil - R(14C) CO2(aq) 1.70089e-15 0.14465 pmc + R(13C) CO2(aq) 1.11101e-02 -6.2744 permil + R(14C) CO2(aq) 1.71717e-15 0.14603 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9869 permil - R(13C) HCO3- 1.11809e-02 0.059689 permil - R(14C) HCO3- 1.73061e-15 0.14717 pmc - R(18O) CO3-2 1.99520e-03 -4.9869 permil - R(13C) CO3-2 1.11648e-02 -1.3755 permil - R(14C) CO3-2 1.72565e-15 0.14675 pmc - R(13C) CH4(aq) 1.10844e-02 -8.5657 permil - R(14C) CH4(aq) 1.70089e-15 0.14465 pmc - R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12030e-02 2.0405 permil - R(14C) Calcite 1.73747e-15 0.14776 pmc + R(18O) HCO3- 1.99520e-03 -4.9873 permil + R(13C) HCO3- 1.12067e-02 2.3709 permil + R(14C) HCO3- 1.74718e-15 0.14858 pmc + R(18O) CO3-2 1.99520e-03 -4.9873 permil + R(13C) CO3-2 1.11906e-02 0.93243 permil + R(14C) CO3-2 1.74217e-15 0.14816 pmc + R(13C) CH4(aq) 1.11101e-02 -6.2744 permil + R(14C) CH4(aq) 1.71717e-15 0.14603 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12289e-02 4.3563 permil + R(14C) Calcite 1.74337e-15 0.14826 pmc --------------------------------Isotope Alphas--------------------------------- @@ -21500,17 +21811,17 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-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 -1.705e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6811e-09 0 Alpha 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 1.6653e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 -----------------------------Solution composition------------------------------ @@ -21518,23 +21829,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.008e-17 1.005e-17 + [13C] 6.535e-05 6.516e-05 + [14C] 1.017e-17 1.014e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.226 Adjusted to redox equilibrium + pe = -2.294 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 48 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21546,14 +21857,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.982e-17 - CH4 1.982e-17 1.985e-17 -16.703 -16.702 0.001 (0) +C(-4) 6.883e-17 + CH4 6.883e-17 6.895e-17 -16.162 -16.161 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -21562,112 +21873,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.110e-08 6.120e-08 -7.214 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.237e-13 - H2 2.118e-13 2.122e-13 -12.674 -12.673 0.001 (0) +H(0) 5.784e-13 + H2 2.892e-13 2.897e-13 -12.539 -12.538 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.036 -67.035 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.435 -69.434 0.001 (0) -[13C](-4) 2.196e-19 - [13C]H4 2.196e-19 2.200e-19 -18.658 -18.658 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.370e-32 - [14C]H4 3.370e-32 3.376e-32 -31.472 -31.472 0.001 (0) -[14C](4) 1.008e-17 - H[14C]O3- 8.140e-18 7.447e-18 -17.089 -17.128 -0.039 (0) - [14C]O2 1.694e-18 1.697e-18 -17.771 -17.770 0.001 (0) - CaH[14C]O3+ 1.719e-19 1.577e-19 -18.765 -18.802 -0.037 (0) - H[14C][18O]O2- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) - H[14C]O[18O]O- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) - H[14C]O2[18O]- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) - Ca[14C]O3 9.423e-21 9.438e-21 -20.026 -20.025 0.001 (0) - [14C]O[18O] 7.043e-21 7.055e-21 -20.152 -20.152 0.001 (0) - [14C]O3-2 4.834e-21 3.386e-21 -20.316 -20.470 -0.155 (0) - CaH[14C]O2[18O]+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) - CaH[14C][18O]O2+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) - CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) - Ca[14C]O2[18O] 5.640e-23 5.649e-23 -22.249 -22.248 0.001 (0) - H[14C][18O]2O- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) - H[14C][18O]O[18O]- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) - H[14C]O[18O]2- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) - [14C]O2[18O]-2 2.893e-23 2.027e-23 -22.539 -22.693 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.306 -67.306 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.705 -69.705 0.001 (0) +[13C](-4) 7.647e-19 + [13C]H4 7.647e-19 7.660e-19 -18.116 -18.116 0.001 (0) +[13C](4) 6.535e-05 + H[13C]O3- 5.271e-05 4.822e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.106e-05 1.108e-05 -4.956 -4.955 0.001 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) + H[13C]O2[18O]- 1.052e-07 9.621e-08 -6.978 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.052e-07 9.621e-08 -6.978 -7.017 -0.039 (0) + H[13C][18O]O2- 1.052e-07 9.621e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.110e-08 6.120e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.600e-08 4.608e-08 -7.337 -7.336 0.001 (0) + [13C]O3-2 3.135e-08 2.196e-08 -7.504 -7.658 -0.155 (0) + CaH[13C][18O]O2+ 2.221e-09 2.037e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.221e-09 2.037e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.221e-09 2.037e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.657e-10 3.663e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.098e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.098e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.098e-10 1.920e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.876e-10 1.314e-10 -9.727 -9.881 -0.155 (0) +[14C](-4) 1.182e-31 + [14C]H4 1.182e-31 1.184e-31 -30.927 -30.927 0.001 (0) +[14C](4) 1.017e-17 + H[14C]O3- 8.218e-18 7.518e-18 -17.085 -17.124 -0.039 (0) + [14C]O2 1.710e-18 1.713e-18 -17.767 -17.766 0.001 (0) + CaH[14C]O3+ 1.735e-19 1.592e-19 -18.761 -18.798 -0.037 (0) + H[14C][18O]O2- 1.640e-20 1.500e-20 -19.785 -19.824 -0.039 (0) + H[14C]O2[18O]- 1.640e-20 1.500e-20 -19.785 -19.824 -0.039 (0) + H[14C]O[18O]O- 1.640e-20 1.500e-20 -19.785 -19.824 -0.039 (0) + Ca[14C]O3 9.513e-21 9.528e-21 -20.022 -20.021 0.001 (0) + [14C]O[18O] 7.110e-21 7.122e-21 -20.148 -20.147 0.001 (0) + [14C]O3-2 4.880e-21 3.419e-21 -20.312 -20.466 -0.155 (0) + CaH[14C]O[18O]O+ 3.462e-22 3.176e-22 -21.461 -21.498 -0.037 (0) + CaH[14C]O2[18O]+ 3.462e-22 3.176e-22 -21.461 -21.498 -0.037 (0) + CaH[14C][18O]O2+ 3.462e-22 3.176e-22 -21.461 -21.498 -0.037 (0) + Ca[14C]O2[18O] 5.694e-23 5.703e-23 -22.245 -22.244 0.001 (0) + H[14C][18O]O[18O]- 3.271e-23 2.993e-23 -22.485 -22.524 -0.039 (0) + H[14C][18O]2O- 3.271e-23 2.993e-23 -22.485 -22.524 -0.039 (0) + H[14C]O[18O]2- 3.271e-23 2.993e-23 -22.485 -22.524 -0.039 (0) + [14C]O2[18O]-2 2.921e-23 2.046e-23 -22.534 -22.689 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.435 -69.434 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.436 -72.435 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.705 -69.705 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.706 -72.706 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.80 -18.66 -2.86 [13C]H4 + [13C]H4(g) -15.26 -18.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -28.61 -31.47 -2.86 [14C]H4 + [14C][18O]2(g) -21.66 -23.17 -1.50 [14C][18O]2 + [14C]H4(g) -28.07 -30.93 -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) -70.14 -72.44 -2.29 [18O]2 + [18O]2(g) -70.42 -72.71 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.83 -14.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.98 -9.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.77 -6.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.67 -11.98 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -22.83 -14.67 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.97 -9.27 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.76 -6.57 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.66 -11.97 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.84 -16.70 -2.86 CH4 + CH4(g) -13.30 -16.16 -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) -9.52 -12.67 -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) -64.14 -67.04 -2.89 O2 - O[18O](g) -66.84 -69.74 -2.89 O[18O] + O2(g) -64.41 -67.31 -2.89 O2 + O[18O](g) -67.11 -70.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21691,6 +22002,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 85. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -21733,39 +22050,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 7.87e-19 7.87e-19 1.57e-15 - Ca[14C]O2[18O](s) 4.84e-21 4.84e-21 9.69e-18 - Ca[14C]O[18O]2(s) 9.94e-24 9.94e-24 1.99e-20 - Ca[14C][18O]3(s) 6.80e-27 5.80e-27 1.36e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 + Ca[14C]O3(s) 7.94e-19 7.94e-19 1.59e-15 + Ca[14C]O2[18O](s) 4.89e-21 4.89e-21 9.78e-18 + Ca[14C]O[18O]2(s) 1.00e-23 1.00e-23 2.01e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9853 permil - R(13C) 1.11644e-02 -1.4168 permil - R(14C) 1.58959e-15 0.13518 pmc - R(18O) H2O(l) 1.99520e-03 -4.9868 permil - R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) 1.99520e-03 -4.9856 permil + R(13C) 1.11881e-02 0.70981 permil + R(14C) 1.60481e-15 0.13648 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) 1.10845e-02 -8.5632 permil - R(14C) CO2(aq) 1.56690e-15 0.13325 pmc + R(13C) CO2(aq) 1.11081e-02 -6.4518 permil + R(14C) CO2(aq) 1.58190e-15 0.13453 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9868 permil - R(13C) HCO3- 1.11809e-02 0.062153 permil - R(14C) HCO3- 1.59429e-15 0.13558 pmc - R(18O) CO3-2 1.99520e-03 -4.9868 permil - R(13C) CO3-2 1.11648e-02 -1.373 permil - R(14C) CO3-2 1.58971e-15 0.13519 pmc - R(13C) CH4(aq) 1.10845e-02 -8.5632 permil - R(14C) CH4(aq) 1.56690e-15 0.13325 pmc - R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12030e-02 2.0429 permil - R(14C) Calcite 1.60061e-15 0.13612 pmc + R(18O) HCO3- 1.99520e-03 -4.9871 permil + R(13C) HCO3- 1.12047e-02 2.1919 permil + R(14C) HCO3- 1.60955e-15 0.13688 pmc + R(18O) CO3-2 1.99520e-03 -4.9871 permil + R(13C) CO3-2 1.11886e-02 0.75367 permil + R(14C) CO3-2 1.60493e-15 0.13649 pmc + R(13C) CH4(aq) 1.11081e-02 -6.4518 permil + R(14C) CH4(aq) 1.58190e-15 0.13453 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12269e-02 4.1769 permil + R(14C) Calcite 1.61593e-15 0.13742 pmc --------------------------------Isotope Alphas--------------------------------- @@ -21776,14 +22093,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.6357e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5752e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-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 @@ -21794,23 +22111,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 9.283e-18 9.256e-18 + [13C] 6.533e-05 6.514e-05 + [14C] 9.372e-18 9.344e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.217 Adjusted to redox equilibrium + pe = -2.288 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 29 (130 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21822,15 +22139,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.686e-17 - CH4 1.686e-17 1.689e-17 -16.773 -16.772 0.001 (0) +C(-4) 6.176e-17 + CH4 6.176e-17 6.187e-17 -16.209 -16.209 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -21838,97 +22155,97 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.109e-08 6.119e-08 -7.214 -7.213 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) 5.629e-13 + H2 2.815e-13 2.819e-13 -12.551 -12.550 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) 1.869e-19 - [13C]H4 1.869e-19 1.872e-19 -18.728 -18.728 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.642e-32 - [14C]H4 2.642e-32 2.646e-32 -31.578 -31.577 0.001 (0) -[14C](4) 9.283e-18 - H[14C]O3- 7.499e-18 6.860e-18 -17.125 -17.164 -0.039 (0) - [14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0) - CaH[14C]O3+ 1.583e-19 1.453e-19 -18.800 -18.838 -0.037 (0) - H[14C][18O]O2- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) - H[14C]O[18O]O- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) - H[14C]O2[18O]- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) - Ca[14C]O3 8.681e-21 8.695e-21 -20.061 -20.061 0.001 (0) - [14C]O[18O] 6.488e-21 6.499e-21 -20.188 -20.187 0.001 (0) - [14C]O3-2 4.453e-21 3.120e-21 -20.351 -20.506 -0.155 (0) - CaH[14C]O2[18O]+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) - CaH[14C][18O]O2+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) - CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) - Ca[14C]O2[18O] 5.196e-23 5.204e-23 -22.284 -22.284 0.001 (0) - H[14C][18O]O[18O]- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) - H[14C]O[18O]2- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) - H[14C][18O]2O- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) - [14C]O2[18O]-2 2.665e-23 1.867e-23 -22.574 -22.729 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.283 -67.282 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.682 -69.681 0.001 (0) +[13C](-4) 6.861e-19 + [13C]H4 6.861e-19 6.872e-19 -18.164 -18.163 0.001 (0) +[13C](4) 6.533e-05 + H[13C]O3- 5.270e-05 4.821e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.106e-05 1.108e-05 -4.956 -4.955 0.001 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.954 -5.991 -0.037 (0) + H[13C]O[18O]O- 1.051e-07 9.619e-08 -6.978 -7.017 -0.039 (0) + H[13C][18O]O2- 1.051e-07 9.619e-08 -6.978 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.051e-07 9.619e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.109e-08 6.119e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.600e-08 4.607e-08 -7.337 -7.337 0.001 (0) + [13C]O3-2 3.134e-08 2.196e-08 -7.504 -7.658 -0.155 (0) + CaH[13C]O2[18O]+ 2.220e-09 2.037e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.220e-09 2.037e-09 -8.654 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.220e-09 2.037e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.657e-10 3.663e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.876e-10 1.314e-10 -9.727 -9.881 -0.155 (0) +[14C](-4) 9.771e-32 + [14C]H4 9.771e-32 9.787e-32 -31.010 -31.009 0.001 (0) +[14C](4) 9.372e-18 + H[14C]O3- 7.570e-18 6.926e-18 -17.121 -17.160 -0.039 (0) + [14C]O2 1.575e-18 1.578e-18 -17.803 -17.802 0.001 (0) + CaH[14C]O3+ 1.599e-19 1.466e-19 -18.796 -18.834 -0.037 (0) + H[14C][18O]O2- 1.510e-20 1.382e-20 -19.821 -19.860 -0.039 (0) + H[14C]O2[18O]- 1.510e-20 1.382e-20 -19.821 -19.860 -0.039 (0) + H[14C]O[18O]O- 1.510e-20 1.382e-20 -19.821 -19.860 -0.039 (0) + Ca[14C]O3 8.763e-21 8.778e-21 -20.057 -20.057 0.001 (0) + [14C]O[18O] 6.550e-21 6.561e-21 -20.184 -20.183 0.001 (0) + [14C]O3-2 4.496e-21 3.149e-21 -20.347 -20.502 -0.155 (0) + CaH[14C]O[18O]O+ 3.189e-22 2.926e-22 -21.496 -21.534 -0.037 (0) + CaH[14C]O2[18O]+ 3.189e-22 2.926e-22 -21.496 -21.534 -0.037 (0) + CaH[14C][18O]O2+ 3.189e-22 2.926e-22 -21.496 -21.534 -0.037 (0) + Ca[14C]O2[18O] 5.245e-23 5.254e-23 -22.280 -22.280 0.001 (0) + H[14C][18O]2O- 3.014e-23 2.757e-23 -22.521 -22.560 -0.039 (0) + H[14C]O[18O]2- 3.014e-23 2.757e-23 -22.521 -22.560 -0.039 (0) + H[14C][18O]O[18O]- 3.014e-23 2.757e-23 -22.521 -22.560 -0.039 (0) + [14C]O2[18O]-2 2.691e-23 1.885e-23 -22.570 -22.725 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.401 -72.400 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.682 -69.681 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.683 -72.682 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]H4(g) -15.30 -18.16 -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) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -28.72 -31.58 -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) -70.11 -72.40 -2.29 [18O]2 + [14C][18O]2(g) -21.70 -23.20 -1.50 [14C][18O]2 + [14C]H4(g) -28.15 -31.01 -2.86 [14C]H4 + [14C]O2(g) -16.33 -17.80 -1.47 [14C]O2 + [14C]O[18O](g) -18.71 -20.50 -1.79 [14C]O[18O] + [18O]2(g) -70.39 -72.68 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.87 -14.71 8.15 Ca[14C][18O]3 + Ca[14C][18O]3(s) -22.86 -14.71 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.01 -9.31 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.80 -6.61 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.70 -12.01 7.69 Ca[14C]O[18O]2 @@ -21936,14 +22253,14 @@ 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) -13.35 -16.21 -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) -9.54 -12.69 -3.15 H2 + H2(g) -9.40 -12.55 -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) -64.11 -67.00 -2.89 O2 - O[18O](g) -66.81 -69.70 -2.89 O[18O] + O2(g) -64.39 -67.28 -2.89 O2 + O[18O](g) -67.09 -69.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22009,39 +22326,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 7.25e-19 7.25e-19 1.45e-15 - Ca[14C]O2[18O](s) 4.46e-21 4.46e-21 8.92e-18 - Ca[14C]O[18O]2(s) 9.16e-24 9.16e-24 1.83e-20 - Ca[14C][18O]3(s) 6.27e-27 5.27e-27 1.25e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 + Ca[14C]O3(s) 7.32e-19 7.32e-19 1.46e-15 + Ca[14C]O2[18O](s) 4.50e-21 4.50e-21 9.01e-18 + Ca[14C]O[18O]2(s) 9.25e-24 9.25e-24 1.85e-20 + Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9851 permil - R(13C) 1.11644e-02 -1.4145 permil - R(14C) 1.46437e-15 0.12453 pmc - R(18O) H2O(l) 1.99520e-03 -4.9866 permil + R(18O) 1.99520e-03 -4.9855 permil + R(13C) 1.11863e-02 0.5451 permil + R(14C) 1.47839e-15 0.12573 pmc + R(18O) H2O(l) 1.99520e-03 -4.987 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.10845e-02 -8.561 permil - R(14C) CO2(aq) 1.44347e-15 0.12276 pmc - R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9866 permil - R(13C) HCO3- 1.11809e-02 0.064424 permil - R(14C) HCO3- 1.46870e-15 0.1249 pmc - R(18O) CO3-2 1.99520e-03 -4.9866 permil - R(13C) CO3-2 1.11649e-02 -1.3708 permil - R(14C) CO3-2 1.46449e-15 0.12454 pmc - R(13C) CH4(aq) 1.10845e-02 -8.561 permil - R(14C) CH4(aq) 1.44347e-15 0.12276 pmc + R(13C) CO2(aq) 1.11062e-02 -6.6154 permil + R(14C) CO2(aq) 1.45729e-15 0.12393 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.987 permil + R(13C) HCO3- 1.12029e-02 2.0269 permil + R(14C) HCO3- 1.48276e-15 0.1261 pmc + R(18O) CO3-2 1.99520e-03 -4.987 permil + R(13C) CO3-2 1.11868e-02 0.58895 permil + R(14C) CO3-2 1.47850e-15 0.12574 pmc + R(13C) CH4(aq) 1.11062e-02 -6.6154 permil + R(14C) CH4(aq) 1.45729e-15 0.12393 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12031e-02 2.0452 permil - R(14C) Calcite 1.47452e-15 0.1254 pmc + R(13C) Calcite 1.12251e-02 4.0116 permil + R(14C) Calcite 1.48864e-15 0.1266 pmc --------------------------------Isotope Alphas--------------------------------- @@ -22052,14 +22369,14 @@ 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 -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 -1.6596e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6511e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-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 @@ -22070,23 +22387,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 8.552e-18 8.527e-18 + [13C] 6.532e-05 6.513e-05 + [14C] 8.633e-18 8.608e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.216 Adjusted to redox equilibrium + pe = -2.271 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.560e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 79 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22098,15 +22415,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.658e-17 - CH4 1.658e-17 1.661e-17 -16.780 -16.780 0.001 (0) +C(-4) 4.496e-17 + CH4 4.496e-17 4.504e-17 -16.347 -16.346 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -22114,112 +22431,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.108e-08 6.118e-08 -7.214 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.052e-13 - H2 2.026e-13 2.029e-13 -12.693 -12.693 0.001 (0) +H(0) 5.200e-13 + H2 2.600e-13 2.604e-13 -12.585 -12.584 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.997 -66.997 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.396 -69.395 0.001 (0) -[13C](-4) 1.838e-19 - [13C]H4 1.838e-19 1.841e-19 -18.736 -18.735 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.394e-32 - [14C]H4 2.394e-32 2.398e-32 -31.621 -31.620 0.001 (0) -[14C](4) 8.552e-18 - H[14C]O3- 6.908e-18 6.320e-18 -17.161 -17.199 -0.039 (0) - [14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0) - CaH[14C]O3+ 1.459e-19 1.338e-19 -18.836 -18.874 -0.037 (0) - H[14C][18O]O2- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) - H[14C]O[18O]O- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) - H[14C]O2[18O]- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) - Ca[14C]O3 7.997e-21 8.010e-21 -20.097 -20.096 0.001 (0) - [14C]O[18O] 5.977e-21 5.987e-21 -20.224 -20.223 0.001 (0) - [14C]O3-2 4.102e-21 2.874e-21 -20.387 -20.542 -0.155 (0) - CaH[14C]O2[18O]+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) - CaH[14C][18O]O2+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) - CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) - Ca[14C]O2[18O] 4.787e-23 4.794e-23 -22.320 -22.319 0.001 (0) - H[14C]O[18O]2- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) - H[14C][18O]2O- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) - H[14C][18O]O[18O]- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) - [14C]O2[18O]-2 2.455e-23 1.720e-23 -22.610 -22.764 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.214 -67.213 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.613 -69.612 0.001 (0) +[13C](-4) 4.994e-19 + [13C]H4 4.994e-19 5.002e-19 -18.302 -18.301 0.001 (0) +[13C](4) 6.532e-05 + H[13C]O3- 5.269e-05 4.821e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.106e-05 1.108e-05 -4.956 -4.956 0.001 (0) + CaH[13C]O3+ 1.113e-06 1.021e-06 -5.954 -5.991 -0.037 (0) + H[13C][18O]O2- 1.051e-07 9.618e-08 -6.978 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.051e-07 9.618e-08 -6.978 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.051e-07 9.618e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.108e-08 6.118e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.599e-08 4.606e-08 -7.337 -7.337 0.001 (0) + [13C]O3-2 3.133e-08 2.195e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.656e-10 3.662e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.876e-10 1.314e-10 -9.727 -9.881 -0.155 (0) +[14C](-4) 6.553e-32 + [14C]H4 6.553e-32 6.563e-32 -31.184 -31.183 0.001 (0) +[14C](4) 8.633e-18 + H[14C]O3- 6.974e-18 6.380e-18 -17.157 -17.195 -0.039 (0) + [14C]O2 1.451e-18 1.454e-18 -17.838 -17.838 0.001 (0) + CaH[14C]O3+ 1.473e-19 1.351e-19 -18.832 -18.869 -0.037 (0) + H[14C][18O]O2- 1.391e-20 1.273e-20 -19.857 -19.895 -0.039 (0) + H[14C]O2[18O]- 1.391e-20 1.273e-20 -19.857 -19.895 -0.039 (0) + H[14C]O[18O]O- 1.391e-20 1.273e-20 -19.857 -19.895 -0.039 (0) + Ca[14C]O3 8.073e-21 8.086e-21 -20.093 -20.092 0.001 (0) + [14C]O[18O] 6.034e-21 6.044e-21 -20.219 -20.219 0.001 (0) + [14C]O3-2 4.141e-21 2.901e-21 -20.383 -20.537 -0.155 (0) + CaH[14C]O[18O]O+ 2.938e-22 2.695e-22 -21.532 -21.569 -0.037 (0) + CaH[14C]O2[18O]+ 2.938e-22 2.695e-22 -21.532 -21.569 -0.037 (0) + CaH[14C][18O]O2+ 2.938e-22 2.695e-22 -21.532 -21.569 -0.037 (0) + Ca[14C]O2[18O] 4.832e-23 4.840e-23 -22.316 -22.315 0.001 (0) + H[14C]O[18O]2- 2.776e-23 2.540e-23 -22.557 -22.595 -0.039 (0) + H[14C][18O]O[18O]- 2.776e-23 2.540e-23 -22.557 -22.595 -0.039 (0) + H[14C][18O]2O- 2.776e-23 2.540e-23 -22.557 -22.595 -0.039 (0) + [14C]O2[18O]-2 2.479e-23 1.737e-23 -22.606 -22.760 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.396 -69.395 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.397 -72.397 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.613 -69.612 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.614 -72.613 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]H4(g) -15.44 -18.30 -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) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -28.76 -31.62 -2.86 [14C]H4 + [14C][18O]2(g) -21.73 -23.24 -1.50 [14C][18O]2 + [14C]H4(g) -28.32 -31.18 -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) -70.11 -72.40 -2.29 [18O]2 + [18O]2(g) -70.32 -72.61 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.90 -14.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.05 -9.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.84 -6.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.74 -12.05 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -22.90 -14.74 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.05 -9.34 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.83 -6.64 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.73 -12.04 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.92 -16.78 -2.86 CH4 + CH4(g) -13.49 -16.35 -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) -9.43 -12.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.10 -67.00 -2.89 O2 - O[18O](g) -66.80 -69.70 -2.89 O[18O] + O2(g) -64.32 -67.21 -2.89 O2 + O[18O](g) -67.02 -69.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22243,6 +22560,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 87. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -22285,39 +22608,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 6.68e-19 6.68e-19 1.34e-15 - Ca[14C]O2[18O](s) 4.11e-21 4.11e-21 8.22e-18 - Ca[14C]O[18O]2(s) 8.44e-24 8.44e-24 1.69e-20 - Ca[14C][18O]3(s) 5.77e-27 4.77e-27 1.15e-23 + Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 + Ca[14C]O3(s) 6.74e-19 6.74e-19 1.35e-15 + Ca[14C]O2[18O](s) 4.15e-21 4.15e-21 8.30e-18 + Ca[14C]O[18O]2(s) 8.52e-24 8.52e-24 1.70e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.985 permil - R(13C) 1.11644e-02 -1.4124 permil - R(14C) 1.34902e-15 0.11472 pmc - R(18O) H2O(l) 1.99520e-03 -4.9865 permil + R(18O) 1.99520e-03 -4.9853 permil + R(13C) 1.11846e-02 0.39331 permil + R(14C) 1.36193e-15 0.11582 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) 1.10845e-02 -8.5589 permil - R(14C) CO2(aq) 1.32977e-15 0.11309 pmc - R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9865 permil - R(13C) HCO3- 1.11809e-02 0.066516 permil - R(14C) HCO3- 1.35301e-15 0.11506 pmc - R(18O) CO3-2 1.99520e-03 -4.9865 permil - R(13C) CO3-2 1.11649e-02 -1.3687 permil - R(14C) CO3-2 1.34913e-15 0.11473 pmc - R(13C) CH4(aq) 1.10845e-02 -8.5589 permil - R(14C) CH4(aq) 1.32977e-15 0.11309 pmc + R(13C) CO2(aq) 1.11046e-02 -6.7661 permil + R(14C) CO2(aq) 1.34249e-15 0.11417 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9868 permil + R(13C) HCO3- 1.12012e-02 1.8749 permil + R(14C) HCO3- 1.36595e-15 0.11616 pmc + R(18O) CO3-2 1.99520e-03 -4.9868 permil + R(13C) CO3-2 1.11851e-02 0.43716 permil + R(14C) CO3-2 1.36204e-15 0.11583 pmc + R(13C) CH4(aq) 1.11046e-02 -6.7661 permil + R(14C) CH4(aq) 1.34249e-15 0.11417 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12031e-02 2.0473 permil - R(14C) Calcite 1.35837e-15 0.11552 pmc + R(13C) Calcite 1.12233e-02 3.8593 permil + R(14C) Calcite 1.37137e-15 0.11662 pmc --------------------------------Isotope Alphas--------------------------------- @@ -22328,14 +22651,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-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 -1.6233e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5709e-09 0 Alpha 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 9.5479e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-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 @@ -22346,23 +22669,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 7.878e-18 7.855e-18 + [13C] 6.531e-05 6.512e-05 + [14C] 7.953e-18 7.930e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.201 Adjusted to redox equilibrium + pe = -2.262 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.560e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Iterations = 47 (148 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22374,14 +22697,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.258e-17 - CH4 1.258e-17 1.260e-17 -16.900 -16.900 0.001 (0) +C(-4) 3.831e-17 + CH4 3.831e-17 3.837e-17 -16.417 -16.416 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -22390,112 +22713,112 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.021e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.107e-08 6.118e-08 -7.214 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.781e-13 - H2 1.891e-13 1.894e-13 -12.723 -12.723 0.001 (0) +H(0) 4.996e-13 + H2 2.498e-13 2.502e-13 -12.602 -12.602 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.937 -66.936 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) -[13C](-4) 1.394e-19 - [13C]H4 1.394e-19 1.396e-19 -18.856 -18.855 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.672e-32 - [14C]H4 1.672e-32 1.675e-32 -31.777 -31.776 0.001 (0) -[14C](4) 7.878e-18 - H[14C]O3- 6.364e-18 5.822e-18 -17.196 -17.235 -0.039 (0) - [14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0) - CaH[14C]O3+ 1.344e-19 1.233e-19 -18.872 -18.909 -0.037 (0) - H[14C][18O]O2- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) - H[14C]O[18O]O- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) - H[14C]O2[18O]- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) - Ca[14C]O3 7.367e-21 7.379e-21 -20.133 -20.132 0.001 (0) - [14C]O[18O] 5.506e-21 5.515e-21 -20.259 -20.258 0.001 (0) - [14C]O3-2 3.779e-21 2.647e-21 -20.423 -20.577 -0.155 (0) - CaH[14C]O2[18O]+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) - CaH[14C][18O]O2+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) - CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) - Ca[14C]O2[18O] 4.410e-23 4.417e-23 -22.356 -22.355 0.001 (0) - H[14C][18O]2O- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) - H[14C][18O]O[18O]- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) - H[14C]O[18O]2- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) - [14C]O2[18O]-2 2.262e-23 1.585e-23 -22.646 -22.800 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.179 -67.178 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.578 -69.577 0.001 (0) +[13C](-4) 4.254e-19 + [13C]H4 4.254e-19 4.261e-19 -18.371 -18.370 0.001 (0) +[13C](4) 6.531e-05 + H[13C]O3- 5.268e-05 4.820e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.106e-05 1.108e-05 -4.956 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.021e-06 -5.954 -5.991 -0.037 (0) + H[13C]O2[18O]- 1.051e-07 9.616e-08 -6.978 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.051e-07 9.616e-08 -6.978 -7.017 -0.039 (0) + H[13C][18O]O2- 1.051e-07 9.616e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.107e-08 6.118e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.598e-08 4.606e-08 -7.337 -7.337 0.001 (0) + [13C]O3-2 3.133e-08 2.195e-08 -7.504 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.656e-10 3.662e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.097e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.097e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.097e-10 1.919e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.875e-10 1.314e-10 -9.727 -9.881 -0.155 (0) +[14C](-4) 5.143e-32 + [14C]H4 5.143e-32 5.152e-32 -31.289 -31.288 0.001 (0) +[14C](4) 7.953e-18 + H[14C]O3- 6.425e-18 5.878e-18 -17.192 -17.231 -0.039 (0) + [14C]O2 1.337e-18 1.339e-18 -17.874 -17.873 0.001 (0) + CaH[14C]O3+ 1.357e-19 1.244e-19 -18.868 -18.905 -0.037 (0) + H[14C][18O]O2- 1.282e-20 1.173e-20 -19.892 -19.931 -0.039 (0) + H[14C]O2[18O]- 1.282e-20 1.173e-20 -19.892 -19.931 -0.039 (0) + H[14C]O[18O]O- 1.282e-20 1.173e-20 -19.892 -19.931 -0.039 (0) + Ca[14C]O3 7.437e-21 7.449e-21 -20.129 -20.128 0.001 (0) + [14C]O[18O] 5.559e-21 5.568e-21 -20.255 -20.254 0.001 (0) + [14C]O3-2 3.815e-21 2.673e-21 -20.418 -20.573 -0.155 (0) + CaH[14C]O[18O]O+ 2.707e-22 2.483e-22 -21.568 -21.605 -0.037 (0) + CaH[14C]O2[18O]+ 2.707e-22 2.483e-22 -21.568 -21.605 -0.037 (0) + CaH[14C][18O]O2+ 2.707e-22 2.483e-22 -21.568 -21.605 -0.037 (0) + Ca[14C]O2[18O] 4.452e-23 4.459e-23 -22.351 -22.351 0.001 (0) + H[14C][18O]O[18O]- 2.557e-23 2.340e-23 -22.592 -22.631 -0.039 (0) + H[14C][18O]2O- 2.557e-23 2.340e-23 -22.592 -22.631 -0.039 (0) + H[14C]O[18O]2- 2.557e-23 2.340e-23 -22.592 -22.631 -0.039 (0) + [14C]O2[18O]-2 2.284e-23 1.600e-23 -22.641 -22.796 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.578 -69.577 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.579 -72.578 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.99 -18.85 -2.86 [13C]H4 + [13C]H4(g) -15.51 -18.37 -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) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -28.92 -31.78 -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) -70.05 -72.34 -2.29 [18O]2 + [14C][18O]2(g) -21.77 -23.27 -1.50 [14C][18O]2 + [14C]H4(g) -28.43 -31.29 -2.86 [14C]H4 + [14C]O2(g) -16.40 -17.87 -1.47 [14C]O2 + [14C]O[18O](g) -18.79 -20.57 -1.79 [14C]O[18O] + [18O]2(g) -70.29 -72.58 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.94 -14.78 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.09 -9.38 7.70 Ca[14C]O2[18O] + Ca[14C][18O]3(s) -22.93 -14.78 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.08 -9.38 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.87 -6.68 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.77 -12.08 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 + CH4(g) -13.56 -16.42 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 + H2(g) -9.45 -12.60 -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) -64.04 -66.94 -2.89 O2 - O[18O](g) -66.74 -69.64 -2.89 O[18O] + O2(g) -64.29 -67.18 -2.89 O2 + O[18O](g) -66.99 -69.88 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22519,6 +22842,30 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-14 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 88. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -22562,38 +22909,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 6.15e-19 6.15e-19 1.23e-15 - Ca[14C]O2[18O](s) 3.79e-21 3.79e-21 7.57e-18 - Ca[14C]O[18O]2(s) 7.77e-24 7.77e-24 1.55e-20 - Ca[14C][18O]3(s) 5.32e-27 4.32e-27 1.06e-23 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 + Ca[14C]O3(s) 6.21e-19 6.21e-19 1.24e-15 + Ca[14C]O2[18O](s) 3.82e-21 3.82e-21 7.65e-18 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9848 permil - R(13C) 1.11644e-02 -1.4105 permil - R(14C) 1.24276e-15 0.10569 pmc - R(18O) H2O(l) 1.99520e-03 -4.9864 permil + R(18O) 1.99520e-03 -4.9852 permil + R(13C) 1.11830e-02 0.25345 permil + R(14C) 1.25465e-15 0.1067 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 18.022 permil - R(13C) CO2(aq) 1.10845e-02 -8.557 permil - R(14C) CO2(aq) 1.22502e-15 0.10418 pmc - R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9864 permil - R(13C) HCO3- 1.11810e-02 0.068444 permil - R(14C) HCO3- 1.24643e-15 0.106 pmc - R(18O) CO3-2 1.99520e-03 -4.9864 permil - R(13C) CO3-2 1.11649e-02 -1.3667 permil - R(14C) CO3-2 1.24285e-15 0.10569 pmc - R(13C) CH4(aq) 1.10845e-02 -8.557 permil - R(14C) CH4(aq) 1.22502e-15 0.10418 pmc + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.11030e-02 -6.9049 permil + R(14C) CO2(aq) 1.23674e-15 0.10518 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9867 permil + R(13C) HCO3- 1.11996e-02 1.7349 permil + R(14C) HCO3- 1.25835e-15 0.10701 pmc + R(18O) CO3-2 1.99520e-03 -4.9867 permil + R(13C) CO3-2 1.11835e-02 0.29729 permil + R(14C) CO3-2 1.25475e-15 0.10671 pmc + R(13C) CH4(aq) 1.11030e-02 -6.9049 permil + R(14C) CH4(aq) 1.23674e-15 0.10518 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12031e-02 2.0492 permil - R(14C) Calcite 1.25137e-15 0.10642 pmc + R(13C) Calcite 1.12218e-02 3.719 permil + R(14C) Calcite 1.26333e-15 0.10744 pmc --------------------------------Isotope Alphas--------------------------------- @@ -22604,17 +22951,17 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 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 -1.5846e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7476e-09 0 Alpha 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 3.7748e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-12 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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ @@ -22622,23 +22969,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 7.257e-18 7.236e-18 + [13C] 6.531e-05 6.511e-05 + [14C] 7.327e-18 7.305e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.198 Adjusted to redox equilibrium + pe = -2.282 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.560e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 67 (771 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22650,15 +22997,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.185e-17 - CH4 1.185e-17 1.187e-17 -16.926 -16.926 0.001 (0) +C(-4) 5.530e-17 + CH4 5.530e-17 5.539e-17 -16.257 -16.257 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -22666,112 +23013,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.107e-08 6.117e-08 -7.214 -7.213 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.725e-13 - H2 1.863e-13 1.866e-13 -12.730 -12.729 0.001 (0) +H(0) 5.476e-13 + H2 2.738e-13 2.742e-13 -12.563 -12.562 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.924 -66.923 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) -[13C](-4) 1.313e-19 - [13C]H4 1.313e-19 1.315e-19 -18.882 -18.881 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.451e-32 - [14C]H4 1.451e-32 1.454e-32 -31.838 -31.838 0.001 (0) -[14C](4) 7.257e-18 - H[14C]O3- 5.862e-18 5.363e-18 -17.232 -17.271 -0.039 (0) - [14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0) - CaH[14C]O3+ 1.238e-19 1.136e-19 -18.907 -18.945 -0.037 (0) - H[14C][18O]O2- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) - H[14C]O[18O]O- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) - H[14C]O2[18O]- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) - Ca[14C]O3 6.787e-21 6.798e-21 -20.168 -20.168 0.001 (0) - [14C]O[18O] 5.073e-21 5.081e-21 -20.295 -20.294 0.001 (0) - [14C]O3-2 3.481e-21 2.439e-21 -20.458 -20.613 -0.155 (0) - CaH[14C]O2[18O]+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) - CaH[14C][18O]O2+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) - CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) - Ca[14C]O2[18O] 4.062e-23 4.069e-23 -22.391 -22.391 0.001 (0) - H[14C][18O]O[18O]- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) - H[14C]O[18O]2- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) - H[14C][18O]2O- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) - [14C]O2[18O]-2 2.084e-23 1.460e-23 -22.681 -22.836 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.259 -67.258 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.658 -69.657 0.001 (0) +[13C](-4) 6.140e-19 + [13C]H4 6.140e-19 6.150e-19 -18.212 -18.211 0.001 (0) +[13C](4) 6.531e-05 + H[13C]O3- 5.268e-05 4.819e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.106e-05 1.107e-05 -4.956 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + H[13C]O[18O]O- 1.051e-07 9.615e-08 -6.978 -7.017 -0.039 (0) + H[13C][18O]O2- 1.051e-07 9.615e-08 -6.978 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.051e-07 9.615e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.107e-08 6.117e-08 -7.214 -7.213 0.001 (0) + [13C]O[18O] 4.597e-08 4.605e-08 -7.337 -7.337 0.001 (0) + [13C]O3-2 3.133e-08 2.195e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.655e-10 3.661e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.875e-10 1.314e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 6.839e-32 + [14C]H4 6.839e-32 6.850e-32 -31.165 -31.164 0.001 (0) +[14C](4) 7.327e-18 + H[14C]O3- 5.918e-18 5.415e-18 -17.228 -17.266 -0.039 (0) + [14C]O2 1.232e-18 1.234e-18 -17.910 -17.909 0.001 (0) + CaH[14C]O3+ 1.250e-19 1.146e-19 -18.903 -18.941 -0.037 (0) + H[14C][18O]O2- 1.181e-20 1.080e-20 -19.928 -19.966 -0.039 (0) + H[14C]O2[18O]- 1.181e-20 1.080e-20 -19.928 -19.966 -0.039 (0) + H[14C]O[18O]O- 1.181e-20 1.080e-20 -19.928 -19.966 -0.039 (0) + Ca[14C]O3 6.851e-21 6.863e-21 -20.164 -20.164 0.001 (0) + [14C]O[18O] 5.121e-21 5.129e-21 -20.291 -20.290 0.001 (0) + [14C]O3-2 3.515e-21 2.462e-21 -20.454 -20.609 -0.155 (0) + CaH[14C]O[18O]O+ 2.494e-22 2.287e-22 -21.603 -21.641 -0.037 (0) + CaH[14C]O2[18O]+ 2.494e-22 2.287e-22 -21.603 -21.641 -0.037 (0) + CaH[14C][18O]O2+ 2.494e-22 2.287e-22 -21.603 -21.641 -0.037 (0) + Ca[14C]O2[18O] 4.101e-23 4.108e-23 -22.387 -22.386 0.001 (0) + H[14C][18O]2O- 2.356e-23 2.155e-23 -22.628 -22.666 -0.039 (0) + H[14C]O[18O]2- 2.356e-23 2.155e-23 -22.628 -22.666 -0.039 (0) + H[14C][18O]O[18O]- 2.356e-23 2.155e-23 -22.628 -22.666 -0.039 (0) + [14C]O2[18O]-2 2.104e-23 1.474e-23 -22.677 -22.832 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.324 -72.323 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.658 -69.657 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.659 -72.658 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 + [13C]H4(g) -15.35 -18.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -28.98 -31.84 -2.86 [14C]H4 + [14C]H4(g) -28.30 -31.16 -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) -70.03 -72.32 -2.29 [18O]2 + [14C]O[18O](g) -18.82 -20.61 -1.79 [14C]O[18O] + [18O]2(g) -70.37 -72.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.97 -14.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.12 -9.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.91 -6.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.81 -12.12 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -22.97 -14.81 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.12 -9.41 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.91 -6.71 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.80 -12.11 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.40 -16.26 -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) -9.58 -12.73 -3.15 H2 + H2(g) -9.41 -12.56 -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) -64.03 -66.92 -2.89 O2 - O[18O](g) -66.73 -69.62 -2.89 O[18O] + O2(g) -64.37 -67.26 -2.89 O2 + O[18O](g) -67.07 -69.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22838,38 +23185,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 5.67e-19 5.67e-19 1.13e-15 - Ca[14C]O2[18O](s) 3.49e-21 3.49e-21 6.98e-18 - Ca[14C]O[18O]2(s) 7.16e-24 7.16e-24 1.43e-20 - Ca[14C][18O]3(s) 4.90e-27 3.90e-27 9.80e-24 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 + Ca[14C]O3(s) 5.72e-19 5.72e-19 1.14e-15 + Ca[14C]O2[18O](s) 3.52e-21 3.52e-21 7.04e-18 + Ca[14C]O[18O]2(s) 7.23e-24 7.23e-24 1.45e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9847 permil - R(13C) 1.11645e-02 -1.4087 permil - R(14C) 1.14486e-15 0.097362 pmc - R(18O) H2O(l) 1.99520e-03 -4.9862 permil + R(18O) 1.99520e-03 -4.985 permil + R(13C) 1.11816e-02 0.12457 permil + R(14C) 1.15582e-15 0.098293 pmc + R(18O) H2O(l) 1.99520e-03 -4.9866 permil R(18O) OH- 1.92123e-03 -41.874 permil - R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10846e-02 -8.5552 permil - R(14C) CO2(aq) 1.12852e-15 0.095972 pmc + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.11016e-02 -7.0329 permil + R(14C) CO2(aq) 1.13932e-15 0.09689 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9862 permil - R(13C) HCO3- 1.11810e-02 0.07022 permil - R(14C) HCO3- 1.14824e-15 0.097649 pmc - R(18O) CO3-2 1.99520e-03 -4.9862 permil - R(13C) CO3-2 1.11649e-02 -1.365 permil - R(14C) CO3-2 1.14495e-15 0.097369 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5552 permil - R(14C) CH4(aq) 1.12852e-15 0.095972 pmc + R(18O) HCO3- 1.99520e-03 -4.9866 permil + R(13C) HCO3- 1.11982e-02 1.6058 permil + R(14C) HCO3- 1.15923e-15 0.098583 pmc + R(18O) CO3-2 1.99520e-03 -4.9866 permil + R(13C) CO3-2 1.11821e-02 0.1684 permil + R(14C) CO3-2 1.15590e-15 0.098301 pmc + R(13C) CH4(aq) 1.11016e-02 -7.0329 permil + R(14C) CH4(aq) 1.13932e-15 0.09689 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12031e-02 2.051 permil - R(14C) Calcite 1.15280e-15 0.098036 pmc + R(13C) Calcite 1.12203e-02 3.5896 permil + R(14C) Calcite 1.16383e-15 0.098974 pmc --------------------------------Isotope Alphas--------------------------------- @@ -22880,14 +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 -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 -1.6668e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5152e-09 0 Alpha 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 -1.2434e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22898,23 +23245,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 6.686e-18 6.666e-18 + [13C] 6.530e-05 6.511e-05 + [14C] 6.750e-18 6.730e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.209 Adjusted to redox equilibrium + pe = -2.306 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.560e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22926,15 +23273,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.433e-17 - CH4 1.433e-17 1.436e-17 -16.844 -16.843 0.001 (0) +C(-4) 8.661e-17 + CH4 8.661e-17 8.675e-17 -16.062 -16.062 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -22942,112 +23289,112 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.106e-08 6.116e-08 -7.214 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.907e-13 - H2 1.954e-13 1.957e-13 -12.709 -12.708 0.001 (0) +H(0) 6.126e-13 + H2 3.063e-13 3.068e-13 -12.514 -12.513 0.001 (0) O(0) 0.000e+00 - 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) 1.589e-19 - [13C]H4 1.589e-19 1.591e-19 -18.799 -18.798 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) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.618e-32 - [14C]H4 1.618e-32 1.620e-32 -31.791 -31.790 0.001 (0) -[14C](4) 6.686e-18 - H[14C]O3- 5.401e-18 4.941e-18 -17.268 -17.306 -0.039 (0) - [14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0) - CaH[14C]O3+ 1.140e-19 1.046e-19 -18.943 -18.980 -0.037 (0) - H[14C][18O]O2- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) - H[14C]O[18O]O- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) - H[14C]O2[18O]- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) - Ca[14C]O3 6.252e-21 6.262e-21 -20.204 -20.203 0.001 (0) - [14C]O[18O] 4.673e-21 4.681e-21 -20.330 -20.330 0.001 (0) - [14C]O3-2 3.207e-21 2.247e-21 -20.494 -20.648 -0.155 (0) - CaH[14C]O2[18O]+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) - CaH[14C][18O]O2+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) - CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) - Ca[14C]O2[18O] 3.742e-23 3.748e-23 -22.427 -22.426 0.001 (0) - H[14C]O[18O]2- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) - H[14C][18O]2O- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) - H[14C][18O]O[18O]- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) - [14C]O2[18O]-2 1.920e-23 1.345e-23 -22.717 -22.871 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.356 -67.355 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.755 -69.754 0.001 (0) +[13C](-4) 9.615e-19 + [13C]H4 9.615e-19 9.631e-19 -18.017 -18.016 0.001 (0) +[13C](4) 6.530e-05 + H[13C]O3- 5.267e-05 4.818e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.107e-05 -4.956 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + H[13C][18O]O2- 1.051e-07 9.614e-08 -6.978 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.051e-07 9.614e-08 -6.978 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.051e-07 9.614e-08 -6.978 -7.017 -0.039 (0) + Ca[13C]O3 6.106e-08 6.116e-08 -7.214 -7.214 0.001 (0) + [13C]O[18O] 4.597e-08 4.604e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.132e-08 2.194e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.655e-10 3.661e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) + H[13C][18O]2O- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.875e-10 1.313e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 9.867e-32 + [14C]H4 9.867e-32 9.883e-32 -31.006 -31.005 0.001 (0) +[14C](4) 6.750e-18 + H[14C]O3- 5.452e-18 4.988e-18 -17.263 -17.302 -0.039 (0) + [14C]O2 1.134e-18 1.136e-18 -17.945 -17.944 0.001 (0) + CaH[14C]O3+ 1.151e-19 1.056e-19 -18.939 -18.976 -0.037 (0) + H[14C][18O]O2- 1.088e-20 9.952e-21 -19.963 -20.002 -0.039 (0) + H[14C]O2[18O]- 1.088e-20 9.952e-21 -19.963 -20.002 -0.039 (0) + H[14C]O[18O]O- 1.088e-20 9.952e-21 -19.963 -20.002 -0.039 (0) + Ca[14C]O3 6.312e-21 6.322e-21 -20.200 -20.199 0.001 (0) + [14C]O[18O] 4.718e-21 4.725e-21 -20.326 -20.326 0.001 (0) + [14C]O3-2 3.238e-21 2.268e-21 -20.490 -20.644 -0.155 (0) + CaH[14C]O[18O]O+ 2.297e-22 2.107e-22 -21.639 -21.676 -0.037 (0) + CaH[14C]O2[18O]+ 2.297e-22 2.107e-22 -21.639 -21.676 -0.037 (0) + CaH[14C][18O]O2+ 2.297e-22 2.107e-22 -21.639 -21.676 -0.037 (0) + Ca[14C]O2[18O] 3.778e-23 3.784e-23 -22.423 -22.422 0.001 (0) + H[14C]O[18O]2- 2.170e-23 1.986e-23 -22.663 -22.702 -0.039 (0) + H[14C][18O]O[18O]- 2.170e-23 1.986e-23 -22.663 -22.702 -0.039 (0) + H[14C][18O]2O- 2.170e-23 1.986e-23 -22.663 -22.702 -0.039 (0) + [14C]O2[18O]-2 1.938e-23 1.358e-23 -22.713 -22.867 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.365 -69.364 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.366 -72.365 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.755 -69.754 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.756 -72.755 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.94 -18.80 -2.86 [13C]H4 + [13C]H4(g) -15.16 -18.02 -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) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -28.93 -31.79 -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) -70.07 -72.36 -2.29 [18O]2 + [14C][18O]2(g) -21.84 -23.34 -1.50 [14C][18O]2 + [14C]H4(g) -28.15 -31.01 -2.86 [14C]H4 + [14C]O2(g) -16.48 -17.94 -1.47 [14C]O2 + [14C]O[18O](g) -18.86 -20.64 -1.79 [14C]O[18O] + [18O]2(g) -70.47 -72.76 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.01 -14.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.16 -9.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.95 -6.75 8.19 Ca[14C]O3 + Ca[14C][18O]3(s) -23.00 -14.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.15 -9.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.94 -6.75 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.84 -12.15 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.98 -16.84 -2.86 CH4 + CH4(g) -13.20 -16.06 -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) -9.56 -12.71 -3.15 H2 + H2(g) -9.36 -12.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.07 -66.96 -2.89 O2 - O[18O](g) -66.77 -69.66 -2.89 O[18O] + O2(g) -64.46 -67.36 -2.89 O2 + O[18O](g) -67.16 -70.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23114,38 +23461,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 5.22e-19 5.22e-19 1.04e-15 - Ca[14C]O2[18O](s) 3.21e-21 3.21e-21 6.43e-18 - Ca[14C]O[18O]2(s) 6.60e-24 6.60e-24 1.32e-20 - Ca[14C][18O]3(s) 4.51e-27 3.51e-27 9.03e-24 + Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 + Ca[14C]O3(s) 5.27e-19 5.27e-19 1.05e-15 + Ca[14C]O2[18O](s) 3.24e-21 3.24e-21 6.49e-18 + Ca[14C]O[18O]2(s) 6.66e-24 6.66e-24 1.33e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9846 permil - R(13C) 1.11645e-02 -1.4071 permil - R(14C) 1.05468e-15 0.089692 pmc - R(18O) H2O(l) 1.99520e-03 -4.9861 permil - R(18O) OH- 1.92124e-03 -41.874 permil + R(18O) 1.99520e-03 -4.9849 permil + R(13C) 1.11803e-02 0.0058073 permil + R(14C) 1.06477e-15 0.09055 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) 1.10846e-02 -8.5536 permil - R(14C) CO2(aq) 1.03963e-15 0.088412 pmc + R(13C) CO2(aq) 1.11003e-02 -7.1508 permil + R(14C) CO2(aq) 1.04957e-15 0.089258 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9861 permil - R(13C) HCO3- 1.11810e-02 0.071857 permil - R(14C) HCO3- 1.05779e-15 0.089957 pmc - R(18O) CO3-2 1.99520e-03 -4.9861 permil - R(13C) CO3-2 1.11650e-02 -1.3633 permil - R(14C) CO3-2 1.05476e-15 0.089699 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5536 permil - R(14C) CH4(aq) 1.03963e-15 0.088412 pmc + R(18O) HCO3- 1.99520e-03 -4.9864 permil + R(13C) HCO3- 1.11968e-02 1.4869 permil + R(14C) HCO3- 1.06791e-15 0.090818 pmc + R(18O) CO3-2 1.99520e-03 -4.9864 permil + R(13C) CO3-2 1.11808e-02 0.049634 permil + R(14C) CO3-2 1.06485e-15 0.090557 pmc + R(13C) CH4(aq) 1.11003e-02 -7.1508 permil + R(14C) CH4(aq) 1.04957e-15 0.089258 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12031e-02 2.0527 permil - R(14C) Calcite 1.06199e-15 0.090314 pmc + R(13C) Calcite 1.12190e-02 3.4705 permil + R(14C) Calcite 1.07215e-15 0.091178 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23156,14 +23503,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7222e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8223e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.5511e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-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 @@ -23174,23 +23521,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 6.159e-18 6.141e-18 + [13C] 6.529e-05 6.510e-05 + [14C] 6.218e-18 6.200e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.167 Adjusted to redox equilibrium + pe = -2.317 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.452e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23202,14 +23549,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.616e-18 - CH4 6.616e-18 6.627e-18 -17.179 -17.179 0.001 (0) +C(-4) 1.061e-16 + CH4 1.061e-16 1.063e-16 -15.974 -15.973 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) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -23218,91 +23565,91 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.105e-08 6.115e-08 -7.214 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.220e-13 - H2 1.610e-13 1.613e-13 -12.793 -12.792 0.001 (0) +H(0) 6.445e-13 + H2 3.223e-13 3.228e-13 -12.492 -12.491 0.001 (0) O(0) 0.000e+00 - 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) 7.334e-20 - [13C]H4 7.334e-20 7.346e-20 -19.135 -19.134 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.878e-33 - [14C]H4 6.878e-33 6.889e-33 -32.163 -32.162 0.001 (0) -[14C](4) 6.159e-18 - H[14C]O3- 4.975e-18 4.552e-18 -17.303 -17.342 -0.039 (0) - [14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0) - CaH[14C]O3+ 1.051e-19 9.638e-20 -18.979 -19.016 -0.037 (0) - H[14C][18O]O2- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) - H[14C]O[18O]O- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) - H[14C]O2[18O]- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) - Ca[14C]O3 5.759e-21 5.769e-21 -20.240 -20.239 0.001 (0) - [14C]O[18O] 4.305e-21 4.312e-21 -20.366 -20.365 0.001 (0) - [14C]O3-2 2.955e-21 2.070e-21 -20.530 -20.684 -0.155 (0) - CaH[14C]O2[18O]+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) - CaH[14C][18O]O2+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) - CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) - Ca[14C]O2[18O] 3.447e-23 3.453e-23 -22.463 -22.462 0.001 (0) - H[14C][18O]2O- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) - H[14C][18O]O[18O]- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) - H[14C]O[18O]2- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) - [14C]O2[18O]-2 1.768e-23 1.239e-23 -22.752 -22.907 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.400 -67.400 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.799 -69.799 0.001 (0) +[13C](-4) 1.178e-18 + [13C]H4 1.178e-18 1.180e-18 -17.929 -17.928 0.001 (0) +[13C](4) 6.529e-05 + H[13C]O3- 5.266e-05 4.818e-05 -4.278 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + H[13C]O2[18O]- 1.051e-07 9.613e-08 -6.979 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.051e-07 9.613e-08 -6.979 -7.017 -0.039 (0) + H[13C][18O]O2- 1.051e-07 9.613e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.105e-08 6.115e-08 -7.214 -7.214 0.001 (0) + [13C]O[18O] 4.596e-08 4.604e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.132e-08 2.194e-08 -7.504 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.654e-10 3.660e-10 -9.437 -9.436 0.001 (0) + H[13C][18O]O[18O]- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.875e-10 1.313e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 1.114e-31 + [14C]H4 1.114e-31 1.116e-31 -30.953 -30.952 0.001 (0) +[14C](4) 6.218e-18 + H[14C]O3- 5.023e-18 4.595e-18 -17.299 -17.338 -0.039 (0) + [14C]O2 1.045e-18 1.047e-18 -17.981 -17.980 0.001 (0) + CaH[14C]O3+ 1.061e-19 9.730e-20 -18.974 -19.012 -0.037 (0) + H[14C][18O]O2- 1.002e-20 9.168e-21 -19.999 -20.038 -0.039 (0) + H[14C]O2[18O]- 1.002e-20 9.168e-21 -19.999 -20.038 -0.039 (0) + H[14C]O[18O]O- 1.002e-20 9.168e-21 -19.999 -20.038 -0.039 (0) + Ca[14C]O3 5.814e-21 5.824e-21 -20.235 -20.235 0.001 (0) + [14C]O[18O] 4.346e-21 4.353e-21 -20.362 -20.361 0.001 (0) + [14C]O3-2 2.983e-21 2.090e-21 -20.525 -20.680 -0.155 (0) + CaH[14C]O[18O]O+ 2.116e-22 1.941e-22 -21.674 -21.712 -0.037 (0) + CaH[14C]O2[18O]+ 2.116e-22 1.941e-22 -21.674 -21.712 -0.037 (0) + CaH[14C][18O]O2+ 2.116e-22 1.941e-22 -21.674 -21.712 -0.037 (0) + Ca[14C]O2[18O] 3.480e-23 3.486e-23 -22.458 -22.458 0.001 (0) + H[14C][18O]O[18O]- 1.999e-23 1.829e-23 -22.699 -22.738 -0.039 (0) + H[14C][18O]2O- 1.999e-23 1.829e-23 -22.699 -22.738 -0.039 (0) + H[14C]O[18O]2- 1.999e-23 1.829e-23 -22.699 -22.738 -0.039 (0) + [14C]O2[18O]-2 1.785e-23 1.251e-23 -22.748 -22.903 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.197 -69.196 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.198 -72.197 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.799 -69.799 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.800 -72.800 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.27 -19.13 -2.86 [13C]H4 + [13C]H4(g) -15.07 -17.93 -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) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -29.30 -32.16 -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) -69.91 -72.20 -2.29 [18O]2 + [14C]H4(g) -28.09 -30.95 -2.86 [14C]H4 + [14C]O2(g) -16.51 -17.98 -1.47 [14C]O2 + [14C]O[18O](g) -18.89 -20.68 -1.79 [14C]O[18O] + [18O]2(g) -70.51 -72.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23316,14 +23663,14 @@ 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) -14.32 -17.18 -2.86 CH4 + CH4(g) -13.11 -15.97 -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) -9.64 -12.79 -3.15 H2 + H2(g) -9.34 -12.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.90 -66.80 -2.89 O2 - O[18O](g) -66.60 -69.50 -2.89 O[18O] + O2(g) -64.51 -67.40 -2.89 O2 + O[18O](g) -67.21 -70.10 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23390,38 +23737,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 4.81e-19 4.81e-19 9.62e-16 - Ca[14C]O2[18O](s) 2.96e-21 2.96e-21 5.92e-18 - Ca[14C]O[18O]2(s) 6.08e-24 6.08e-24 1.22e-20 - Ca[14C][18O]3(s) 4.16e-27 3.16e-27 8.32e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 + Ca[14C]O3(s) 4.86e-19 4.86e-19 9.71e-16 + Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9844 permil - R(13C) 1.11645e-02 -1.4056 permil - R(14C) 9.71599e-16 0.082627 pmc - R(18O) H2O(l) 1.99520e-03 -4.986 permil - R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) 1.99520e-03 -4.9848 permil + R(13C) 1.11790e-02 -0.10363 permil + R(14C) 9.81367e-16 0.083458 pmc + R(18O) H2O(l) 1.99520e-03 -4.9863 permil + R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10846e-02 -8.5521 permil - R(14C) CO2(aq) 9.57732e-16 0.081448 pmc + R(13C) CO2(aq) 1.10990e-02 -7.2595 permil + R(14C) CO2(aq) 9.67360e-16 0.082266 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.986 permil - R(13C) HCO3- 1.11810e-02 0.073366 permil - R(14C) HCO3- 9.74469e-16 0.082871 pmc - R(18O) CO3-2 1.99520e-03 -4.986 permil - R(13C) CO3-2 1.11650e-02 -1.3618 permil - R(14C) CO3-2 9.71674e-16 0.082633 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5521 permil - R(14C) CH4(aq) 9.57732e-16 0.081448 pmc - R(18O) Calcite 2.05264e-03 23.661 permil - R(13C) Calcite 1.12032e-02 2.0542 permil - R(14C) Calcite 9.78333e-16 0.0832 pmc + R(18O) HCO3- 1.99520e-03 -4.9863 permil + R(13C) HCO3- 1.11956e-02 1.3773 permil + R(14C) HCO3- 9.84265e-16 0.083704 pmc + R(18O) CO3-2 1.99520e-03 -4.9863 permil + R(13C) CO3-2 1.11795e-02 -0.059806 permil + R(14C) CO3-2 9.81442e-16 0.083464 pmc + R(13C) CH4(aq) 1.10990e-02 -7.2595 permil + R(14C) CH4(aq) 9.67360e-16 0.082266 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12178e-02 3.3606 permil + R(14C) Calcite 9.82108e-16 0.083521 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23432,17 +23779,17 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6019e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6402e-09 0 Alpha 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 -5.3291e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.3267e-12 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 +Alpha 14C Calcite/CO2(aq) 1.0152 15.13 21.282 -----------------------------Solution composition------------------------------ @@ -23450,23 +23797,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 5.674e-18 5.657e-18 + [13C] 6.528e-05 6.509e-05 + [14C] 5.731e-18 5.714e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.195 Adjusted to redox equilibrium + pe = -2.289 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.458e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 55 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23478,15 +23825,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.120e-17 - CH4 1.120e-17 1.122e-17 -16.951 -16.950 0.001 (0) +C(-4) 6.295e-17 + CH4 6.295e-17 6.306e-17 -16.201 -16.200 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -23494,112 +23841,112 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.104e-08 6.114e-08 -7.214 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.674e-13 - H2 1.837e-13 1.840e-13 -12.736 -12.735 0.001 (0) +H(0) 5.656e-13 + H2 2.828e-13 2.833e-13 -12.549 -12.548 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.912 -66.911 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.311 -69.310 0.001 (0) -[13C](-4) 1.242e-19 - [13C]H4 1.242e-19 1.244e-19 -18.906 -18.905 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.073e-32 - [14C]H4 1.073e-32 1.075e-32 -31.969 -31.969 0.001 (0) -[14C](4) 5.674e-18 - H[14C]O3- 4.583e-18 4.193e-18 -17.339 -17.377 -0.039 (0) - [14C]O2 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) - CaH[14C]O3+ 9.679e-20 8.878e-20 -19.014 -19.052 -0.037 (0) - H[14C][18O]O2- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) - H[14C]O[18O]O- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) - H[14C]O2[18O]- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) - Ca[14C]O3 5.306e-21 5.315e-21 -20.275 -20.275 0.001 (0) - [14C]O[18O] 3.966e-21 3.972e-21 -20.402 -20.401 0.001 (0) - [14C]O3-2 2.722e-21 1.907e-21 -20.565 -20.720 -0.155 (0) - CaH[14C]O2[18O]+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) - CaH[14C][18O]O2+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) - Ca[14C]O2[18O] 3.176e-23 3.181e-23 -22.498 -22.497 0.001 (0) - H[14C][18O]O[18O]- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) - H[14C]O[18O]2- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) - H[14C][18O]2O- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) - [14C]O2[18O]-2 1.629e-23 1.141e-23 -22.788 -22.943 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.287 -67.286 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.686 -69.685 0.001 (0) +[13C](-4) 6.987e-19 + [13C]H4 6.987e-19 6.999e-19 -18.156 -18.155 0.001 (0) +[13C](4) 6.528e-05 + H[13C]O3- 5.266e-05 4.817e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + H[13C]O[18O]O- 1.051e-07 9.612e-08 -6.979 -7.017 -0.039 (0) + H[13C][18O]O2- 1.051e-07 9.612e-08 -6.979 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.051e-07 9.612e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.104e-08 6.114e-08 -7.214 -7.214 0.001 (0) + [13C]O[18O] 4.596e-08 4.603e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.131e-08 2.194e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.654e-10 3.660e-10 -9.437 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 6.090e-32 + [14C]H4 6.090e-32 6.100e-32 -31.215 -31.215 0.001 (0) +[14C](4) 5.731e-18 + H[14C]O3- 4.629e-18 4.235e-18 -17.334 -17.373 -0.039 (0) + [14C]O2 9.633e-19 9.649e-19 -18.016 -18.016 0.001 (0) + CaH[14C]O3+ 9.776e-20 8.968e-20 -19.010 -19.047 -0.037 (0) + H[14C][18O]O2- 9.236e-21 8.450e-21 -20.034 -20.073 -0.039 (0) + H[14C]O2[18O]- 9.236e-21 8.450e-21 -20.034 -20.073 -0.039 (0) + H[14C]O[18O]O- 9.236e-21 8.450e-21 -20.034 -20.073 -0.039 (0) + Ca[14C]O3 5.359e-21 5.368e-21 -20.271 -20.270 0.001 (0) + [14C]O[18O] 4.006e-21 4.012e-21 -20.397 -20.397 0.001 (0) + [14C]O3-2 2.749e-21 1.926e-21 -20.561 -20.715 -0.155 (0) + CaH[14C]O[18O]O+ 1.950e-22 1.789e-22 -21.710 -21.747 -0.037 (0) + CaH[14C]O2[18O]+ 1.950e-22 1.789e-22 -21.710 -21.747 -0.037 (0) + CaH[14C][18O]O2+ 1.950e-22 1.789e-22 -21.710 -21.747 -0.037 (0) + Ca[14C]O2[18O] 3.208e-23 3.213e-23 -22.494 -22.493 0.001 (0) + H[14C][18O]2O- 1.843e-23 1.686e-23 -22.735 -22.773 -0.039 (0) + H[14C]O[18O]2- 1.843e-23 1.686e-23 -22.735 -22.773 -0.039 (0) + H[14C][18O]O[18O]- 1.843e-23 1.686e-23 -22.735 -22.773 -0.039 (0) + [14C]O2[18O]-2 1.646e-23 1.153e-23 -22.784 -22.938 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.311 -69.310 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.312 -72.311 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.686 -69.685 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.687 -72.686 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -15.29 -18.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 + [14C][18O]2(g) -21.91 -23.42 -1.50 [14C][18O]2 + [14C]H4(g) -28.35 -31.21 -2.86 [14C]H4 [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] - [18O]2(g) -70.02 -72.31 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.08 -14.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.23 -9.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.02 -6.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.92 -12.23 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.08 -14.92 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.22 -9.52 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.01 -6.82 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.91 -12.22 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.34 -16.20 -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) -9.59 -12.74 -3.15 H2 + H2(g) -9.40 -12.55 -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) -64.02 -66.91 -2.89 O2 - O[18O](g) -66.72 -69.61 -2.89 O[18O] + O2(g) -64.39 -67.29 -2.89 O2 + O[18O](g) -67.09 -69.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23666,38 +24013,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 4.43e-19 4.43e-19 8.86e-16 - Ca[14C]O2[18O](s) 2.73e-21 2.73e-21 5.45e-18 - Ca[14C]O[18O]2(s) 5.60e-24 5.60e-24 1.12e-20 - Ca[14C][18O]3(s) 3.83e-27 2.83e-27 7.66e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 + Ca[14C]O3(s) 4.47e-19 4.47e-19 8.95e-16 + Ca[14C]O2[18O](s) 2.75e-21 2.75e-21 5.51e-18 + Ca[14C]O[18O]2(s) 5.65e-24 5.65e-24 1.13e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9843 permil - R(13C) 1.11645e-02 -1.4042 permil - R(14C) 8.95064e-16 0.076118 pmc - R(18O) H2O(l) 1.99520e-03 -4.9858 permil - R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) 1.99520e-03 -4.9846 permil + R(13C) 1.11779e-02 -0.20447 permil + R(14C) 9.04061e-16 0.076883 pmc + R(18O) H2O(l) 1.99520e-03 -4.9861 permil + R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10846e-02 -8.5507 permil - R(14C) CO2(aq) 8.82290e-16 0.075032 pmc + R(13C) CO2(aq) 1.10979e-02 -7.3596 permil + R(14C) CO2(aq) 8.91158e-16 0.075786 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9858 permil - R(13C) HCO3- 1.11810e-02 0.074756 permil - R(14C) HCO3- 8.97708e-16 0.076343 pmc - R(18O) CO3-2 1.99520e-03 -4.9858 permil - R(13C) CO3-2 1.11650e-02 -1.3604 permil - R(14C) CO3-2 8.95133e-16 0.076124 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5507 permil - R(14C) CH4(aq) 8.82290e-16 0.075032 pmc - R(18O) Calcite 2.05264e-03 23.661 permil - R(13C) Calcite 1.12032e-02 2.0556 permil - R(14C) Calcite 9.01268e-16 0.076646 pmc + R(18O) HCO3- 1.99520e-03 -4.9861 permil + R(13C) HCO3- 1.11945e-02 1.2763 permil + R(14C) HCO3- 9.06731e-16 0.07711 pmc + R(18O) CO3-2 1.99520e-03 -4.9861 permil + R(13C) CO3-2 1.11784e-02 -0.16065 permil + R(14C) CO3-2 9.04131e-16 0.076889 pmc + R(13C) CH4(aq) 1.10979e-02 -7.3596 permil + R(14C) CH4(aq) 8.91158e-16 0.075786 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12166e-02 3.2594 permil + R(14C) Calcite 9.10327e-16 0.077416 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23708,14 +24055,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.582e-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 13C CH4(aq)/CO2(aq) 1 1.3545e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 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 @@ -23726,23 +24073,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 5.227e-18 5.212e-18 + [13C] 6.528e-05 6.509e-05 + [14C] 5.279e-18 5.264e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.191 Adjusted to redox equilibrium + pe = -2.276 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23754,15 +24101,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.037e-17 - CH4 1.037e-17 1.039e-17 -16.984 -16.983 0.001 (0) +C(-4) 4.926e-17 + CH4 4.926e-17 4.934e-17 -16.308 -16.307 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -23770,97 +24117,97 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.104e-08 6.114e-08 -7.214 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.603e-13 - H2 1.802e-13 1.805e-13 -12.744 -12.744 0.001 (0) +H(0) 5.320e-13 + H2 2.660e-13 2.664e-13 -12.575 -12.574 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.895 -66.895 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.294 -69.294 0.001 (0) -[13C](-4) 1.150e-19 - [13C]H4 1.150e-19 1.151e-19 -18.939 -18.939 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.150e-33 - [14C]H4 9.150e-33 9.165e-33 -32.039 -32.038 0.001 (0) -[14C](4) 5.227e-18 - H[14C]O3- 4.222e-18 3.863e-18 -17.374 -17.413 -0.039 (0) - [14C]O2 8.786e-19 8.800e-19 -18.056 -18.056 0.001 (0) - CaH[14C]O3+ 8.916e-20 8.179e-20 -19.050 -19.087 -0.037 (0) - H[14C][18O]O2- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) - H[14C]O[18O]O- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) - H[14C]O2[18O]- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) - Ca[14C]O3 4.888e-21 4.896e-21 -20.311 -20.310 0.001 (0) - [14C]O[18O] 3.653e-21 3.659e-21 -20.437 -20.437 0.001 (0) - [14C]O3-2 2.507e-21 1.757e-21 -20.601 -20.755 -0.155 (0) - CaH[14C]O2[18O]+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) - CaH[14C][18O]O2+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) - Ca[14C]O2[18O] 2.926e-23 2.930e-23 -22.534 -22.533 0.001 (0) - H[14C]O[18O]2- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) - H[14C][18O]2O- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) - H[14C][18O]O[18O]- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) - [14C]O2[18O]-2 1.501e-23 1.051e-23 -22.824 -22.978 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.234 -67.233 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.633 -69.632 0.001 (0) +[13C](-4) 5.466e-19 + [13C]H4 5.466e-19 5.475e-19 -18.262 -18.262 0.001 (0) +[13C](4) 6.528e-05 + H[13C]O3- 5.265e-05 4.817e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + H[13C][18O]O2- 1.051e-07 9.611e-08 -6.979 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.051e-07 9.611e-08 -6.979 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.051e-07 9.611e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.104e-08 6.114e-08 -7.214 -7.214 0.001 (0) + [13C]O[18O] 4.595e-08 4.603e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.131e-08 2.194e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + CaH[13C][18O]O2+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.654e-10 3.660e-10 -9.437 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 4.389e-32 + [14C]H4 4.389e-32 4.397e-32 -31.358 -31.357 0.001 (0) +[14C](4) 5.279e-18 + H[14C]O3- 4.265e-18 3.902e-18 -17.370 -17.409 -0.039 (0) + [14C]O2 8.874e-19 8.888e-19 -18.052 -18.051 0.001 (0) + CaH[14C]O3+ 9.006e-20 8.261e-20 -19.045 -19.083 -0.037 (0) + H[14C][18O]O2- 8.509e-21 7.785e-21 -20.070 -20.109 -0.039 (0) + H[14C]O2[18O]- 8.509e-21 7.785e-21 -20.070 -20.109 -0.039 (0) + H[14C]O[18O]O- 8.509e-21 7.785e-21 -20.070 -20.109 -0.039 (0) + Ca[14C]O3 4.937e-21 4.945e-21 -20.307 -20.306 0.001 (0) + [14C]O[18O] 3.690e-21 3.696e-21 -20.433 -20.432 0.001 (0) + [14C]O3-2 2.533e-21 1.774e-21 -20.596 -20.751 -0.155 (0) + CaH[14C]O[18O]O+ 1.797e-22 1.648e-22 -21.746 -21.783 -0.037 (0) + CaH[14C]O2[18O]+ 1.797e-22 1.648e-22 -21.746 -21.783 -0.037 (0) + CaH[14C][18O]O2+ 1.797e-22 1.648e-22 -21.746 -21.783 -0.037 (0) + Ca[14C]O2[18O] 2.955e-23 2.960e-23 -22.529 -22.529 0.001 (0) + H[14C]O[18O]2- 1.698e-23 1.553e-23 -22.770 -22.809 -0.039 (0) + H[14C][18O]O[18O]- 1.698e-23 1.553e-23 -22.770 -22.809 -0.039 (0) + H[14C][18O]2O- 1.698e-23 1.553e-23 -22.770 -22.809 -0.039 (0) + [14C]O2[18O]-2 1.516e-23 1.062e-23 -22.819 -22.974 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.294 -69.294 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.295 -72.295 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.633 -69.632 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.634 -72.633 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.08 -18.94 -2.86 [13C]H4 + [13C]H4(g) -15.40 -18.26 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.18 -32.04 -2.86 [14C]H4 - [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 - [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] - [18O]2(g) -70.00 -72.29 -2.29 [18O]2 + [14C][18O]2(g) -21.95 -23.45 -1.50 [14C][18O]2 + [14C]H4(g) -28.50 -31.36 -2.86 [14C]H4 + [14C]O2(g) -16.58 -18.05 -1.47 [14C]O2 + [14C]O[18O](g) -18.96 -20.75 -1.79 [14C]O[18O] + [18O]2(g) -70.34 -72.63 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.12 -14.96 8.15 Ca[14C][18O]3 + Ca[14C][18O]3(s) -23.11 -14.96 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.26 -9.56 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.05 -6.86 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.95 -12.26 7.69 Ca[14C]O[18O]2 @@ -23868,14 +24215,14 @@ 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) -14.12 -16.98 -2.86 CH4 + CH4(g) -13.45 -16.31 -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) -9.59 -12.74 -3.15 H2 + H2(g) -9.42 -12.57 -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) -64.00 -66.89 -2.89 O2 - O[18O](g) -66.70 -69.59 -2.89 O[18O] + O2(g) -64.34 -67.23 -2.89 O2 + O[18O](g) -67.04 -69.93 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23899,6 +24246,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 93. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23942,38 +24295,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 4.08e-19 4.08e-19 8.16e-16 - Ca[14C]O2[18O](s) 2.51e-21 2.51e-21 5.03e-18 - Ca[14C]O[18O]2(s) 5.16e-24 5.16e-24 1.03e-20 - Ca[14C][18O]3(s) 3.53e-27 2.53e-27 7.06e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 + Ca[14C]O3(s) 4.12e-19 4.12e-19 8.24e-16 + Ca[14C]O2[18O](s) 2.54e-21 2.54e-21 5.08e-18 + Ca[14C]O[18O]2(s) 5.21e-24 5.21e-24 1.04e-20 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9842 permil - R(13C) 1.11645e-02 -1.4029 permil - R(14C) 8.24558e-16 0.070122 pmc - R(18O) H2O(l) 1.99520e-03 -4.9857 permil - R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) 1.99521e-03 -4.9845 permil + R(13C) 1.11769e-02 -0.2974 permil + R(14C) 8.32845e-16 0.070827 pmc + R(18O) H2O(l) 1.99520e-03 -4.986 permil + R(18O) OH- 1.92124e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10846e-02 -8.5495 permil - R(14C) CO2(aq) 8.12790e-16 0.069121 pmc - R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9857 permil - R(13C) HCO3- 1.11811e-02 0.076037 permil - R(14C) HCO3- 8.26993e-16 0.070329 pmc - R(18O) CO3-2 1.99520e-03 -4.9857 permil - R(13C) CO3-2 1.11650e-02 -1.3592 permil - R(14C) CO3-2 8.24622e-16 0.070128 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5495 permil - R(14C) CH4(aq) 8.12790e-16 0.069121 pmc - R(18O) Calcite 2.05264e-03 23.661 permil - R(13C) Calcite 1.12032e-02 2.0568 permil - R(14C) Calcite 8.30273e-16 0.070608 pmc + R(13C) CO2(aq) 1.10969e-02 -7.4518 permil + R(14C) CO2(aq) 8.20959e-16 0.069816 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.986 permil + R(13C) HCO3- 1.11934e-02 1.1832 permil + R(14C) HCO3- 8.35305e-16 0.071036 pmc + R(18O) CO3-2 1.99520e-03 -4.986 permil + R(13C) CO3-2 1.11774e-02 -0.25358 permil + R(14C) CO3-2 8.32909e-16 0.070832 pmc + R(13C) CH4(aq) 1.10969e-02 -7.4518 permil + R(14C) CH4(aq) 8.20959e-16 0.069816 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12156e-02 3.1662 permil + R(14C) Calcite 8.38617e-16 0.071318 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23984,14 +24337,14 @@ 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 -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 -1.7143e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.758e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-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 @@ -24002,23 +24355,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 4.815e-18 4.801e-18 + [13C] 6.527e-05 6.508e-05 + [14C] 4.864e-18 4.849e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.205 Adjusted to redox equilibrium + pe = -2.264 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.560e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 26 (127 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24030,14 +24383,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.350e-17 - CH4 1.350e-17 1.352e-17 -16.870 -16.869 0.001 (0) +C(-4) 3.971e-17 + CH4 3.971e-17 3.978e-17 -16.401 -16.400 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -24046,112 +24399,112 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.103e-08 6.113e-08 -7.214 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.849e-13 - H2 1.924e-13 1.928e-13 -12.716 -12.715 0.001 (0) +H(0) 5.041e-13 + H2 2.520e-13 2.525e-13 -12.599 -12.598 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.953 -66.952 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.352 -69.351 0.001 (0) -[13C](-4) 1.496e-19 - [13C]H4 1.496e-19 1.499e-19 -18.825 -18.824 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.097e-32 - [14C]H4 1.097e-32 1.099e-32 -31.960 -31.959 0.001 (0) -[14C](4) 4.815e-18 - H[14C]O3- 3.890e-18 3.559e-18 -17.410 -17.449 -0.039 (0) - [14C]O2 8.094e-19 8.107e-19 -18.092 -18.091 0.001 (0) - CaH[14C]O3+ 8.214e-20 7.535e-20 -19.085 -19.123 -0.037 (0) - H[14C][18O]O2- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) - H[14C]O[18O]O- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) - H[14C]O2[18O]- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) - Ca[14C]O3 4.503e-21 4.510e-21 -20.347 -20.346 0.001 (0) - [14C]O[18O] 3.366e-21 3.371e-21 -20.473 -20.472 0.001 (0) - [14C]O3-2 2.310e-21 1.618e-21 -20.636 -20.791 -0.155 (0) - CaH[14C]O2[18O]+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) - CaH[14C][18O]O2+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) - CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) - Ca[14C]O2[18O] 2.695e-23 2.700e-23 -22.569 -22.569 0.001 (0) - H[14C][18O]2O- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) - H[14C][18O]O[18O]- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) - H[14C]O[18O]2- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) - [14C]O2[18O]-2 1.383e-23 9.686e-24 -22.859 -23.014 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.187 -67.186 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.586 -69.585 0.001 (0) +[13C](-4) 4.407e-19 + [13C]H4 4.407e-19 4.414e-19 -18.356 -18.355 0.001 (0) +[13C](4) 6.527e-05 + H[13C]O3- 5.265e-05 4.816e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + H[13C]O2[18O]- 1.050e-07 9.610e-08 -6.979 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.610e-08 -6.979 -7.017 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.610e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.103e-08 6.113e-08 -7.214 -7.214 0.001 (0) + [13C]O[18O] 4.595e-08 4.603e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.131e-08 2.193e-08 -7.504 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O2[18O]+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + CaH[13C]O[18O]O+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) + Ca[13C]O2[18O] 3.653e-10 3.659e-10 -9.437 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 3.260e-32 + [14C]H4 3.260e-32 3.266e-32 -31.487 -31.486 0.001 (0) +[14C](4) 4.864e-18 + H[14C]O3- 3.929e-18 3.594e-18 -17.406 -17.444 -0.039 (0) + [14C]O2 8.175e-19 8.188e-19 -18.088 -18.087 0.001 (0) + CaH[14C]O3+ 8.296e-20 7.610e-20 -19.081 -19.119 -0.037 (0) + H[14C][18O]O2- 7.839e-21 7.171e-21 -20.106 -20.144 -0.039 (0) + H[14C]O2[18O]- 7.839e-21 7.171e-21 -20.106 -20.144 -0.039 (0) + H[14C]O[18O]O- 7.839e-21 7.171e-21 -20.106 -20.144 -0.039 (0) + Ca[14C]O3 4.548e-21 4.555e-21 -20.342 -20.341 0.001 (0) + [14C]O[18O] 3.399e-21 3.405e-21 -20.469 -20.468 0.001 (0) + [14C]O3-2 2.333e-21 1.634e-21 -20.632 -20.787 -0.155 (0) + CaH[14C]O[18O]O+ 1.655e-22 1.518e-22 -21.781 -21.819 -0.037 (0) + CaH[14C]O2[18O]+ 1.655e-22 1.518e-22 -21.781 -21.819 -0.037 (0) + CaH[14C][18O]O2+ 1.655e-22 1.518e-22 -21.781 -21.819 -0.037 (0) + Ca[14C]O2[18O] 2.722e-23 2.727e-23 -22.565 -22.564 0.001 (0) + H[14C][18O]O[18O]- 1.564e-23 1.431e-23 -22.806 -22.844 -0.039 (0) + H[14C][18O]2O- 1.564e-23 1.431e-23 -22.806 -22.844 -0.039 (0) + H[14C]O[18O]2- 1.564e-23 1.431e-23 -22.806 -22.844 -0.039 (0) + [14C]O2[18O]-2 1.396e-23 9.783e-24 -22.855 -23.010 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.352 -69.351 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.353 -72.352 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.586 -69.585 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.587 -72.586 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -15.50 -18.36 -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) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 + [14C][18O]2(g) -21.98 -23.49 -1.50 [14C][18O]2 + [14C]H4(g) -28.63 -31.49 -2.86 [14C]H4 [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] - [18O]2(g) -70.06 -72.35 -2.29 [18O]2 + [18O]2(g) -70.30 -72.59 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.15 -15.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.30 -9.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.09 -6.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.99 -12.30 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.15 -14.99 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.29 -9.59 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.08 -6.89 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.98 -12.29 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.54 -16.40 -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) -9.56 -12.71 -3.15 H2 + H2(g) -9.45 -12.60 -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) -64.06 -66.95 -2.89 O2 - O[18O](g) -66.76 -69.65 -2.89 O[18O] + O2(g) -64.29 -67.19 -2.89 O2 + O[18O](g) -66.99 -69.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24175,6 +24528,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 94. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -24218,38 +24577,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 3.76e-19 3.76e-19 7.52e-16 - Ca[14C]O2[18O](s) 2.31e-21 2.31e-21 4.63e-18 - Ca[14C]O[18O]2(s) 4.75e-24 4.75e-24 9.50e-21 - Ca[14C][18O]3(s) 3.25e-27 2.25e-27 6.50e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 + Ca[14C]O3(s) 3.80e-19 3.80e-19 7.59e-16 + Ca[14C]O2[18O](s) 2.34e-21 2.34e-21 4.68e-18 + Ca[14C]O[18O]2(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.984 permil - R(13C) 1.11645e-02 -1.4017 permil - R(14C) 7.59606e-16 0.064598 pmc - R(18O) H2O(l) 1.99520e-03 -4.9855 permil + R(18O) 1.99521e-03 -4.9843 permil + R(13C) 1.11759e-02 -0.38302 permil + R(14C) 7.67240e-16 0.065248 pmc + R(18O) H2O(l) 1.99520e-03 -4.9859 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10846e-02 -8.5483 permil - R(14C) CO2(aq) 7.48764e-16 0.063677 pmc - R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9855 permil - R(13C) HCO3- 1.11811e-02 0.077217 permil - R(14C) HCO3- 7.61849e-16 0.064789 pmc - R(18O) CO3-2 1.99520e-03 -4.9855 permil - R(13C) CO3-2 1.11650e-02 -1.358 permil - R(14C) CO3-2 7.59664e-16 0.064603 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5483 permil - R(14C) CH4(aq) 7.48764e-16 0.063677 pmc + R(13C) CO2(aq) 1.10959e-02 -7.5369 permil + R(14C) CO2(aq) 7.56290e-16 0.064317 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9859 permil + R(13C) HCO3- 1.11925e-02 1.0974 permil + R(14C) HCO3- 7.69506e-16 0.06544 pmc + R(18O) CO3-2 1.99520e-03 -4.9859 permil + R(13C) CO3-2 1.11764e-02 -0.33921 permil + R(14C) CO3-2 7.67299e-16 0.065253 pmc + R(13C) CH4(aq) 1.10959e-02 -7.5369 permil + R(14C) CH4(aq) 7.56290e-16 0.064317 pmc R(18O) Calcite 2.05264e-03 23.661 permil - R(13C) Calcite 1.12032e-02 2.058 permil - R(14C) Calcite 7.64870e-16 0.065046 pmc + R(13C) Calcite 1.12146e-02 3.0803 permil + R(14C) Calcite 7.72548e-16 0.065699 pmc --------------------------------Isotope Alphas--------------------------------- @@ -24260,17 +24619,17 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-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 -1.7195e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.547e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.6629e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ @@ -24278,23 +24637,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 4.436e-18 4.423e-18 + [13C] 6.526e-05 6.507e-05 + [14C] 4.480e-18 4.467e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.182 Adjusted to redox equilibrium + pe = -2.274 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.560e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 145 (246 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24306,15 +24665,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.721e-18 - CH4 8.721e-18 8.735e-18 -17.059 -17.059 0.001 (0) +C(-4) 4.831e-17 + CH4 4.831e-17 4.838e-17 -16.316 -16.315 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) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -24322,97 +24681,97 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.103e-08 6.113e-08 -7.214 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.451e-13 - H2 1.725e-13 1.728e-13 -12.763 -12.762 0.001 (0) +H(0) 5.294e-13 + H2 2.647e-13 2.651e-13 -12.577 -12.577 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.858 -66.857 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.257 -69.256 0.001 (0) -[13C](-4) 9.667e-20 - [13C]H4 9.667e-20 9.683e-20 -19.015 -19.014 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.530e-33 - [14C]H4 6.530e-33 6.541e-33 -32.185 -32.184 0.001 (0) -[14C](4) 4.436e-18 - H[14C]O3- 3.583e-18 3.278e-18 -17.446 -17.484 -0.039 (0) - [14C]O2 7.456e-19 7.468e-19 -18.127 -18.127 0.001 (0) - CaH[14C]O3+ 7.567e-20 6.941e-20 -19.121 -19.159 -0.037 (0) - H[14C][18O]O2- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) - H[14C]O[18O]O- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) - H[14C]O2[18O]- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) - Ca[14C]O3 4.148e-21 4.155e-21 -20.382 -20.381 0.001 (0) - [14C]O[18O] 3.100e-21 3.106e-21 -20.509 -20.508 0.001 (0) - [14C]O3-2 2.128e-21 1.491e-21 -20.672 -20.827 -0.155 (0) - CaH[14C]O2[18O]+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) - CaH[14C][18O]O2+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) - CaH[14C]O[18O]O+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) - Ca[14C]O2[18O] 2.483e-23 2.487e-23 -22.605 -22.604 0.001 (0) - H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) - H[14C]O[18O]2- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) - H[14C][18O]2O- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) - [14C]O2[18O]-2 1.274e-23 8.923e-24 -22.895 -23.049 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.229 -67.229 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.628 -69.628 0.001 (0) +[13C](-4) 5.360e-19 + [13C]H4 5.360e-19 5.369e-19 -18.271 -18.270 0.001 (0) +[13C](4) 6.526e-05 + H[13C]O3- 5.264e-05 4.816e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.050e-07 9.609e-08 -6.979 -7.017 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.609e-08 -6.979 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.609e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.103e-08 6.113e-08 -7.214 -7.214 0.001 (0) + [13C]O[18O] 4.595e-08 4.602e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.131e-08 2.193e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.218e-09 2.035e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.218e-09 2.035e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.218e-09 2.035e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.653e-10 3.659e-10 -9.437 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 3.653e-32 + [14C]H4 3.653e-32 3.659e-32 -31.437 -31.437 0.001 (0) +[14C](4) 4.480e-18 + H[14C]O3- 3.619e-18 3.311e-18 -17.441 -17.480 -0.039 (0) + [14C]O2 7.531e-19 7.543e-19 -18.123 -18.122 0.001 (0) + CaH[14C]O3+ 7.643e-20 7.011e-20 -19.117 -19.154 -0.037 (0) + H[14C][18O]O2- 7.221e-21 6.606e-21 -20.141 -20.180 -0.039 (0) + H[14C]O2[18O]- 7.221e-21 6.606e-21 -20.141 -20.180 -0.039 (0) + H[14C]O[18O]O- 7.221e-21 6.606e-21 -20.141 -20.180 -0.039 (0) + Ca[14C]O3 4.190e-21 4.197e-21 -20.378 -20.377 0.001 (0) + [14C]O[18O] 3.132e-21 3.137e-21 -20.504 -20.504 0.001 (0) + [14C]O3-2 2.149e-21 1.506e-21 -20.668 -20.822 -0.155 (0) + CaH[14C]O[18O]O+ 1.525e-22 1.399e-22 -21.817 -21.854 -0.037 (0) + CaH[14C]O2[18O]+ 1.525e-22 1.399e-22 -21.817 -21.854 -0.037 (0) + CaH[14C][18O]O2+ 1.525e-22 1.399e-22 -21.817 -21.854 -0.037 (0) + Ca[14C]O2[18O] 2.508e-23 2.512e-23 -22.601 -22.600 0.001 (0) + H[14C][18O]2O- 1.441e-23 1.318e-23 -22.841 -22.880 -0.039 (0) + H[14C]O[18O]2- 1.441e-23 1.318e-23 -22.841 -22.880 -0.039 (0) + H[14C][18O]O[18O]- 1.441e-23 1.318e-23 -22.841 -22.880 -0.039 (0) + [14C]O2[18O]-2 1.286e-23 9.012e-24 -22.891 -23.045 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.257 -69.256 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.258 -72.257 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.628 -69.628 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.629 -72.629 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.15 -19.01 -2.86 [13C]H4 + [13C]H4(g) -15.41 -18.27 -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) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.32 -32.18 -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) -69.97 -72.26 -2.29 [18O]2 + [14C][18O]2(g) -22.02 -23.52 -1.50 [14C][18O]2 + [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 + [14C]O2(g) -16.65 -18.12 -1.47 [14C]O2 + [14C]O[18O](g) -19.04 -20.82 -1.79 [14C]O[18O] + [18O]2(g) -70.34 -72.63 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.19 -15.03 8.15 Ca[14C][18O]3 + Ca[14C][18O]3(s) -23.18 -15.03 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.33 -9.63 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.12 -6.93 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.02 -12.33 7.69 Ca[14C]O[18O]2 @@ -24420,14 +24779,14 @@ 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) -13.46 -16.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.61 -12.76 -3.15 H2 + H2(g) -9.43 -12.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.96 -66.86 -2.89 O2 - O[18O](g) -66.66 -69.56 -2.89 O[18O] + O2(g) -64.34 -67.23 -2.89 O2 + O[18O](g) -67.04 -69.93 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24451,6 +24810,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 95. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -24494,38 +24859,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 3.46e-19 3.46e-19 6.93e-16 - Ca[14C]O2[18O](s) 2.13e-21 2.13e-21 4.26e-18 - Ca[14C]O[18O]2(s) 4.38e-24 4.38e-24 8.75e-21 - Ca[14C][18O]3(s) 2.99e-27 1.99e-27 5.99e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 + Ca[14C]O3(s) 3.50e-19 3.50e-19 6.99e-16 + Ca[14C]O2[18O](s) 2.15e-21 2.15e-21 4.31e-18 + Ca[14C]O[18O]2(s) 4.47e-26 4.37e-26 8.95e-23 + Ca[14C][18O]3(s) 1.01e-27 1.02e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9839 permil - R(13C) 1.11645e-02 -1.4007 permil - R(14C) 6.99770e-16 0.05951 pmc - R(18O) H2O(l) 1.99520e-03 -4.9854 permil + R(18O) 1.99521e-03 -4.9842 permil + R(13C) 1.11750e-02 -0.46193 permil + R(14C) 7.06803e-16 0.060108 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 18.023 permil - R(13C) CO2(aq) 1.10846e-02 -8.5472 permil - R(14C) CO2(aq) 6.89782e-16 0.058661 pmc - R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9854 permil - R(13C) HCO3- 1.11811e-02 0.078305 permil - 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 0.059515 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 - R(13C) Calcite 1.12032e-02 2.0591 permil - R(14C) Calcite 7.04620e-16 0.059922 pmc + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10951e-02 -7.6152 permil + R(14C) CO2(aq) 6.96715e-16 0.05925 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9857 permil + R(13C) HCO3- 1.11916e-02 1.0184 permil + R(14C) HCO3- 7.08891e-16 0.060286 pmc + R(18O) CO3-2 1.99520e-03 -4.9857 permil + R(13C) CO3-2 1.11755e-02 -0.41812 permil + R(14C) CO3-2 7.06858e-16 0.060113 pmc + R(13C) CH4(aq) 1.10951e-02 -7.6152 permil + R(14C) CH4(aq) 6.96715e-16 0.05925 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12138e-02 3.0011 permil + R(14C) Calcite 7.11693e-16 0.060524 pmc --------------------------------Isotope Alphas--------------------------------- @@ -24536,17 +24901,17 @@ 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 -7.7716e-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 -1.7285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6013e-09 0 Alpha 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 5.7732e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ @@ -24554,23 +24919,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 4.087e-18 4.075e-18 + [13C] 6.526e-05 6.507e-05 + [14C] 4.128e-18 4.115e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.171 Adjusted to redox equilibrium + pe = -2.264 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 49 (150 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24582,15 +24947,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.125e-18 - CH4 7.125e-18 7.137e-18 -17.147 -17.147 0.001 (0) +C(-4) 3.959e-17 + CH4 3.959e-17 3.966e-17 -16.402 -16.402 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) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -24598,112 +24963,112 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.102e-08 6.112e-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) 3.281e-13 - H2 1.640e-13 1.643e-13 -12.785 -12.784 0.001 (0) +H(0) 5.037e-13 + H2 2.518e-13 2.523e-13 -12.599 -12.598 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.814 -66.813 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.213 -69.212 0.001 (0) -[13C](-4) 7.898e-20 - [13C]H4 7.898e-20 7.911e-20 -19.102 -19.102 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.915e-33 - [14C]H4 4.915e-33 4.923e-33 -32.309 -32.308 0.001 (0) -[14C](4) 4.087e-18 - H[14C]O3- 3.301e-18 3.020e-18 -17.481 -17.520 -0.039 (0) - [14C]O2 6.869e-19 6.880e-19 -18.163 -18.162 0.001 (0) - CaH[14C]O3+ 6.971e-20 6.394e-20 -19.157 -19.194 -0.037 (0) - H[14C][18O]O2- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) - H[14C]O[18O]O- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) - H[14C]O2[18O]- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) - Ca[14C]O3 3.821e-21 3.828e-21 -20.418 -20.417 0.001 (0) - [14C]O[18O] 2.856e-21 2.861e-21 -20.544 -20.543 0.001 (0) - [14C]O3-2 1.960e-21 1.373e-21 -20.708 -20.862 -0.155 (0) - CaH[14C]O2[18O]+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) - CaH[14C][18O]O2+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) - CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) - Ca[14C]O2[18O] 2.287e-23 2.291e-23 -22.641 -22.640 0.001 (0) - H[14C]O[18O]2- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) - H[14C][18O]2O- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) - H[14C][18O]O[18O]- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) - [14C]O2[18O]-2 1.173e-23 8.220e-24 -22.931 -23.085 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.186 -67.185 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.585 -69.584 0.001 (0) +[13C](-4) 4.393e-19 + [13C]H4 4.393e-19 4.400e-19 -18.357 -18.357 0.001 (0) +[13C](4) 6.526e-05 + H[13C]O3- 5.264e-05 4.816e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.102e-08 6.112e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.594e-08 4.602e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.130e-08 2.193e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.653e-10 3.659e-10 -9.437 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 2.758e-32 + [14C]H4 2.758e-32 2.763e-32 -31.559 -31.559 0.001 (0) +[14C](4) 4.128e-18 + H[14C]O3- 3.334e-18 3.050e-18 -17.477 -17.516 -0.039 (0) + [14C]O2 6.938e-19 6.949e-19 -18.159 -18.158 0.001 (0) + CaH[14C]O3+ 7.041e-20 6.459e-20 -19.152 -19.190 -0.037 (0) + H[14C][18O]O2- 6.652e-21 6.086e-21 -20.177 -20.216 -0.039 (0) + H[14C]O2[18O]- 6.652e-21 6.086e-21 -20.177 -20.216 -0.039 (0) + H[14C]O[18O]O- 6.652e-21 6.086e-21 -20.177 -20.216 -0.039 (0) + Ca[14C]O3 3.860e-21 3.866e-21 -20.413 -20.413 0.001 (0) + [14C]O[18O] 2.885e-21 2.890e-21 -20.540 -20.539 0.001 (0) + [14C]O3-2 1.980e-21 1.387e-21 -20.703 -20.858 -0.155 (0) + CaH[14C]O[18O]O+ 1.405e-22 1.289e-22 -21.852 -21.890 -0.037 (0) + CaH[14C]O2[18O]+ 1.405e-22 1.289e-22 -21.852 -21.890 -0.037 (0) + CaH[14C][18O]O2+ 1.405e-22 1.289e-22 -21.852 -21.890 -0.037 (0) + Ca[14C]O2[18O] 2.310e-23 2.314e-23 -22.636 -22.636 0.001 (0) + H[14C]O[18O]2- 1.327e-23 1.214e-23 -22.877 -22.916 -0.039 (0) + H[14C][18O]O[18O]- 1.327e-23 1.214e-23 -22.877 -22.916 -0.039 (0) + H[14C][18O]2O- 1.327e-23 1.214e-23 -22.877 -22.916 -0.039 (0) + [14C]O2[18O]-2 1.185e-23 8.302e-24 -22.926 -23.081 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.213 -69.212 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.214 -72.213 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.585 -69.584 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.586 -72.585 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.24 -19.10 -2.86 [13C]H4 + [13C]H4(g) -15.50 -18.36 -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) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -29.45 -32.31 -2.86 [14C]H4 + [14C][18O]2(g) -22.05 -23.56 -1.50 [14C][18O]2 + [14C]H4(g) -28.70 -31.56 -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) -69.92 -72.21 -2.29 [18O]2 + [14C]O[18O](g) -19.07 -20.86 -1.79 [14C]O[18O] + [18O]2(g) -70.30 -72.59 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.22 -15.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.37 -9.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.16 -6.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.06 -12.37 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.22 -15.06 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.37 -9.66 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.16 -6.96 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.05 -12.36 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.29 -17.15 -2.86 CH4 + CH4(g) -13.54 -16.40 -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) -9.63 -12.78 -3.15 H2 + H2(g) -9.45 -12.60 -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) -63.92 -66.81 -2.89 O2 - O[18O](g) -66.62 -69.51 -2.89 O[18O] + O2(g) -64.29 -67.19 -2.89 O2 + O[18O](g) -66.99 -69.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24770,38 +25135,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 - Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 3.19e-19 3.19e-19 6.38e-16 - Ca[14C]O2[18O](s) 1.96e-21 1.96e-21 3.93e-18 - Ca[14C]O[18O]2(s) 4.03e-24 4.03e-24 8.06e-21 - Ca[14C][18O]3(s) 2.76e-27 1.76e-27 5.52e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 + Ca[14C]O3(s) 3.22e-19 3.22e-19 6.44e-16 + Ca[14C]O2[18O](s) 1.98e-21 1.98e-21 3.97e-18 + Ca[14C]O[18O]2(s) 4.07e-24 4.07e-24 8.15e-21 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9837 permil - R(13C) 1.11646e-02 -1.3997 permil - R(14C) 6.44647e-16 0.054822 pmc - R(18O) H2O(l) 1.99520e-03 -4.9853 permil + R(18O) 1.99521e-03 -4.9841 permil + R(13C) 1.11742e-02 -0.53464 permil + R(14C) 6.51126e-16 0.055373 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 18.023 permil - R(13C) CO2(aq) 1.10847e-02 -8.5462 permil - R(14C) CO2(aq) 6.35447e-16 0.05404 pmc + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10943e-02 -7.6874 permil + R(14C) CO2(aq) 6.41833e-16 0.054583 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9853 permil - R(13C) HCO3- 1.11811e-02 0.079307 permil - R(14C) HCO3- 6.46551e-16 0.054984 pmc - R(18O) CO3-2 1.99520e-03 -4.9853 permil - R(13C) CO3-2 1.11650e-02 -1.3559 permil - R(14C) CO3-2 6.44697e-16 0.054826 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5462 permil - R(14C) CH4(aq) 6.35447e-16 0.05404 pmc - R(18O) Calcite 2.05265e-03 23.661 permil - R(13C) Calcite 1.12032e-02 2.0601 permil - R(14C) Calcite 6.49115e-16 0.055202 pmc + R(18O) HCO3- 1.99520e-03 -4.9856 permil + R(13C) HCO3- 1.11908e-02 0.94561 permil + R(14C) HCO3- 6.53049e-16 0.055537 pmc + R(18O) CO3-2 1.99520e-03 -4.9856 permil + R(13C) CO3-2 1.11747e-02 -0.49083 permil + R(14C) CO3-2 6.51176e-16 0.055377 pmc + R(13C) CH4(aq) 1.10943e-02 -7.6874 permil + R(14C) CH4(aq) 6.41833e-16 0.054583 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12129e-02 2.9281 permil + R(14C) Calcite 6.55639e-16 0.055757 pmc --------------------------------Isotope Alphas--------------------------------- @@ -24812,14 +25177,14 @@ 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 -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 -1.7369e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6889e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.3537e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-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 @@ -24830,23 +25195,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 3.765e-18 3.754e-18 + [13C] 6.525e-05 6.506e-05 + [14C] 3.802e-18 3.791e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.146 Adjusted to redox equilibrium + pe = -2.253 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24858,14 +25223,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.500e-18 - CH4 4.500e-18 4.508e-18 -17.347 -17.346 0.001 (0) +C(-4) 3.271e-17 + CH4 3.271e-17 3.276e-17 -16.485 -16.485 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -24874,112 +25239,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.020e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.102e-08 6.112e-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) 2.925e-13 - H2 1.462e-13 1.465e-13 -12.835 -12.834 0.001 (0) +H(0) 4.802e-13 + H2 2.401e-13 2.405e-13 -12.620 -12.619 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.714 -66.713 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.113 -69.112 0.001 (0) -[13C](-4) 4.988e-20 - [13C]H4 4.988e-20 4.997e-20 -19.302 -19.301 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.860e-33 - [14C]H4 2.860e-33 2.864e-33 -32.544 -32.543 0.001 (0) -[14C](4) 3.765e-18 - H[14C]O3- 3.041e-18 2.782e-18 -17.517 -17.556 -0.039 (0) - [14C]O2 6.328e-19 6.338e-19 -18.199 -18.198 0.001 (0) - CaH[14C]O3+ 6.422e-20 5.891e-20 -19.192 -19.230 -0.037 (0) - H[14C][18O]O2- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) - H[14C]O[18O]O- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) - H[14C]O2[18O]- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) - Ca[14C]O3 3.520e-21 3.526e-21 -20.453 -20.453 0.001 (0) - [14C]O[18O] 2.631e-21 2.636e-21 -20.580 -20.579 0.001 (0) - [14C]O3-2 1.806e-21 1.265e-21 -20.743 -20.898 -0.155 (0) - CaH[14C]O2[18O]+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) - CaH[14C][18O]O2+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) - CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) - Ca[14C]O2[18O] 2.107e-23 2.111e-23 -22.676 -22.676 0.001 (0) - H[14C][18O]2O- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) - H[14C][18O]O[18O]- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) - H[14C]O[18O]2- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) - [14C]O2[18O]-2 1.081e-23 7.572e-24 -22.966 -23.121 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.145 -67.144 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.544 -69.543 0.001 (0) +[13C](-4) 3.628e-19 + [13C]H4 3.628e-19 3.634e-19 -18.440 -18.440 0.001 (0) +[13C](4) 6.525e-05 + H[13C]O3- 5.263e-05 4.815e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.020e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.102e-08 6.112e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.594e-08 4.601e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.130e-08 2.193e-08 -7.504 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.652e-10 3.658e-10 -9.437 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 2.099e-32 + [14C]H4 2.099e-32 2.103e-32 -31.678 -31.677 0.001 (0) +[14C](4) 3.802e-18 + H[14C]O3- 3.072e-18 2.810e-18 -17.513 -17.551 -0.039 (0) + [14C]O2 6.391e-19 6.402e-19 -18.194 -18.194 0.001 (0) + CaH[14C]O3+ 6.486e-20 5.950e-20 -19.188 -19.225 -0.037 (0) + H[14C][18O]O2- 6.128e-21 5.607e-21 -20.213 -20.251 -0.039 (0) + H[14C]O2[18O]- 6.128e-21 5.607e-21 -20.213 -20.251 -0.039 (0) + H[14C]O[18O]O- 6.128e-21 5.607e-21 -20.213 -20.251 -0.039 (0) + Ca[14C]O3 3.556e-21 3.562e-21 -20.449 -20.448 0.001 (0) + [14C]O[18O] 2.658e-21 2.662e-21 -20.575 -20.575 0.001 (0) + [14C]O3-2 1.824e-21 1.278e-21 -20.739 -20.894 -0.155 (0) + CaH[14C]O[18O]O+ 1.294e-22 1.187e-22 -21.888 -21.926 -0.037 (0) + CaH[14C]O2[18O]+ 1.294e-22 1.187e-22 -21.888 -21.926 -0.037 (0) + CaH[14C][18O]O2+ 1.294e-22 1.187e-22 -21.888 -21.926 -0.037 (0) + Ca[14C]O2[18O] 2.128e-23 2.132e-23 -22.672 -22.671 0.001 (0) + H[14C][18O]O[18O]- 1.223e-23 1.119e-23 -22.913 -22.951 -0.039 (0) + H[14C][18O]2O- 1.223e-23 1.119e-23 -22.913 -22.951 -0.039 (0) + H[14C]O[18O]2- 1.223e-23 1.119e-23 -22.913 -22.951 -0.039 (0) + [14C]O2[18O]-2 1.092e-23 7.648e-24 -22.962 -23.116 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.113 -69.112 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.114 -72.113 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.544 -69.543 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.545 -72.544 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.44 -19.30 -2.86 [13C]H4 + [13C]H4(g) -15.58 -18.44 -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) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.68 -32.54 -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) -69.82 -72.11 -2.29 [18O]2 + [14C][18O]2(g) -22.09 -23.59 -1.50 [14C][18O]2 + [14C]H4(g) -28.82 -31.68 -2.86 [14C]H4 + [14C]O2(g) -16.73 -18.19 -1.47 [14C]O2 + [14C]O[18O](g) -19.11 -20.89 -1.79 [14C]O[18O] + [18O]2(g) -70.25 -72.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.26 -15.10 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.41 -9.70 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.20 -7.00 8.19 Ca[14C]O3 + Ca[14C][18O]3(s) -23.25 -15.10 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.40 -9.70 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.19 -7.00 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.09 -12.40 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.49 -17.35 -2.86 CH4 + CH4(g) -13.62 -16.48 -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) -9.68 -12.83 -3.15 H2 + H2(g) -9.47 -12.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.82 -66.71 -2.89 O2 - O[18O](g) -66.52 -69.41 -2.89 O[18O] + O2(g) -64.25 -67.14 -2.89 O2 + O[18O](g) -66.95 -69.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25046,38 +25411,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.94e-19 2.94e-19 5.88e-16 - Ca[14C]O2[18O](s) 1.81e-21 1.81e-21 3.62e-18 - Ca[14C]O[18O]2(s) 3.71e-24 3.71e-24 7.43e-21 - Ca[14C][18O]3(s) 2.54e-27 1.54e-27 5.08e-24 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 + Ca[14C]O3(s) 2.97e-19 2.97e-19 5.94e-16 + Ca[14C]O2[18O](s) 1.83e-21 1.83e-21 3.66e-18 + Ca[14C]O[18O]2(s) 3.75e-24 3.75e-24 7.50e-21 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9836 permil - R(13C) 1.11646e-02 -1.3987 permil - R(14C) 5.93867e-16 0.050504 pmc - R(18O) H2O(l) 1.99520e-03 -4.9851 permil + R(18O) 1.99521e-03 -4.9839 permil + R(13C) 1.11735e-02 -0.60164 permil + R(14C) 5.99835e-16 0.051011 pmc + R(18O) H2O(l) 1.99520e-03 -4.9855 permil 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 -8.5453 permil - R(14C) CO2(aq) 5.85391e-16 0.049783 pmc + R(13C) CO2(aq) 1.10935e-02 -7.7539 permil + R(14C) CO2(aq) 5.91274e-16 0.050283 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9851 permil - R(13C) HCO3- 1.11811e-02 0.080231 permil - R(14C) HCO3- 5.95621e-16 0.050653 pmc - R(18O) CO3-2 1.99520e-03 -4.9851 permil - R(13C) CO3-2 1.11651e-02 -1.355 permil - R(14C) CO3-2 5.93913e-16 0.050508 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5453 permil - R(14C) CH4(aq) 5.85391e-16 0.049783 pmc + R(18O) HCO3- 1.99520e-03 -4.9855 permil + R(13C) HCO3- 1.11900e-02 0.87851 permil + R(14C) HCO3- 6.01607e-16 0.051162 pmc + R(18O) CO3-2 1.99520e-03 -4.9855 permil + R(13C) CO3-2 1.11740e-02 -0.55784 permil + R(14C) CO3-2 5.99881e-16 0.051015 pmc + R(13C) CH4(aq) 1.10935e-02 -7.7539 permil + R(14C) CH4(aq) 5.91274e-16 0.050283 pmc R(18O) Calcite 2.05265e-03 23.661 permil - R(13C) Calcite 1.12032e-02 2.061 permil - R(14C) Calcite 5.97983e-16 0.050854 pmc + R(13C) Calcite 1.12122e-02 2.8609 permil + R(14C) Calcite 6.03992e-16 0.051365 pmc --------------------------------Isotope Alphas--------------------------------- @@ -25088,14 +25453,14 @@ 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 -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 -1.665e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7552e-09 0 Alpha 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 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25106,23 +25471,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 3.468e-18 3.458e-18 + [13C] 6.525e-05 6.506e-05 + [14C] 3.503e-18 3.493e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.159 Adjusted to redox equilibrium + pe = -2.246 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25134,15 +25499,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.793e-18 - CH4 5.793e-18 5.803e-18 -17.237 -17.236 0.001 (0) +C(-4) 2.860e-17 + CH4 2.860e-17 2.865e-17 -16.544 -16.543 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -25150,112 +25515,112 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.020e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.101e-08 6.111e-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) 3.115e-13 - H2 1.558e-13 1.560e-13 -12.808 -12.807 0.001 (0) +H(0) 4.644e-13 + H2 2.322e-13 2.326e-13 -12.634 -12.633 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.769 -66.768 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.168 -69.167 0.001 (0) -[13C](-4) 6.421e-20 - [13C]H4 6.421e-20 6.432e-20 -19.192 -19.192 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.391e-33 - [14C]H4 3.391e-33 3.397e-33 -32.470 -32.469 0.001 (0) -[14C](4) 3.468e-18 - H[14C]O3- 2.801e-18 2.563e-18 -17.553 -17.591 -0.039 (0) - [14C]O2 5.829e-19 5.839e-19 -18.234 -18.234 0.001 (0) - CaH[14C]O3+ 5.916e-20 5.427e-20 -19.228 -19.265 -0.037 (0) - H[14C][18O]O2- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) - H[14C]O[18O]O- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) - H[14C]O2[18O]- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) - Ca[14C]O3 3.243e-21 3.248e-21 -20.489 -20.488 0.001 (0) - [14C]O[18O] 2.424e-21 2.428e-21 -20.615 -20.615 0.001 (0) - [14C]O3-2 1.664e-21 1.165e-21 -20.779 -20.934 -0.155 (0) - CaH[14C]O2[18O]+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) - CaH[14C][18O]O2+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) - CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) - Ca[14C]O2[18O] 1.941e-23 1.944e-23 -22.712 -22.711 0.001 (0) - H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) - H[14C]O[18O]2- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) - H[14C][18O]2O- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) - [14C]O2[18O]-2 9.958e-24 6.976e-24 -23.002 -23.156 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.116 -67.115 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.515 -69.514 0.001 (0) +[13C](-4) 3.173e-19 + [13C]H4 3.173e-19 3.178e-19 -18.499 -18.498 0.001 (0) +[13C](4) 6.525e-05 + H[13C]O3- 5.263e-05 4.815e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.020e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.050e-07 9.607e-08 -6.979 -7.017 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.607e-08 -6.979 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.607e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.594e-08 4.601e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.130e-08 2.193e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.652e-10 3.658e-10 -9.437 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 1.691e-32 + [14C]H4 1.691e-32 1.694e-32 -31.772 -31.771 0.001 (0) +[14C](4) 3.503e-18 + H[14C]O3- 2.830e-18 2.589e-18 -17.548 -17.587 -0.039 (0) + [14C]O2 5.888e-19 5.897e-19 -18.230 -18.229 0.001 (0) + CaH[14C]O3+ 5.975e-20 5.481e-20 -19.224 -19.261 -0.037 (0) + H[14C][18O]O2- 5.646e-21 5.165e-21 -20.248 -20.287 -0.039 (0) + H[14C]O2[18O]- 5.646e-21 5.165e-21 -20.248 -20.287 -0.039 (0) + H[14C]O[18O]O- 5.646e-21 5.165e-21 -20.248 -20.287 -0.039 (0) + Ca[14C]O3 3.276e-21 3.281e-21 -20.485 -20.484 0.001 (0) + [14C]O[18O] 2.448e-21 2.452e-21 -20.611 -20.610 0.001 (0) + [14C]O3-2 1.680e-21 1.177e-21 -20.775 -20.929 -0.155 (0) + CaH[14C]O[18O]O+ 1.192e-22 1.094e-22 -21.924 -21.961 -0.037 (0) + CaH[14C]O2[18O]+ 1.192e-22 1.094e-22 -21.924 -21.961 -0.037 (0) + CaH[14C][18O]O2+ 1.192e-22 1.094e-22 -21.924 -21.961 -0.037 (0) + Ca[14C]O2[18O] 1.961e-23 1.964e-23 -22.708 -22.707 0.001 (0) + H[14C][18O]2O- 1.126e-23 1.031e-23 -22.948 -22.987 -0.039 (0) + H[14C]O[18O]2- 1.126e-23 1.031e-23 -22.948 -22.987 -0.039 (0) + H[14C][18O]O[18O]- 1.126e-23 1.031e-23 -22.948 -22.987 -0.039 (0) + [14C]O2[18O]-2 1.006e-23 7.046e-24 -22.997 -23.152 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.168 -69.167 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.169 -72.168 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.515 -69.514 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.516 -72.515 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.33 -19.19 -2.86 [13C]H4 + [13C]H4(g) -15.64 -18.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -29.61 -32.47 -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) -69.88 -72.17 -2.29 [18O]2 + [14C]H4(g) -28.91 -31.77 -2.86 [14C]H4 + [14C]O2(g) -16.76 -18.23 -1.47 [14C]O2 + [14C]O[18O](g) -19.14 -20.93 -1.79 [14C]O[18O] + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.44 -9.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.13 -12.44 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.29 -15.13 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.44 -9.73 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.23 -7.03 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.12 -12.43 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.68 -16.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.66 -12.81 -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) -63.88 -66.77 -2.89 O2 - O[18O](g) -66.58 -69.47 -2.89 O[18O] + O2(g) -64.22 -67.11 -2.89 O2 + O[18O](g) -66.92 -69.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25322,38 +25687,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.71e-19 2.71e-19 5.41e-16 - Ca[14C]O2[18O](s) 1.67e-21 1.67e-21 3.33e-18 - Ca[14C]O[18O]2(s) 3.42e-24 3.42e-24 6.84e-21 - Ca[14C][18O]3(s) 2.34e-27 1.34e-27 4.68e-24 + Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 + Ca[14C]O3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[14C]O2[18O](s) 1.83e-21 1.83e-21 3.65e-18 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9835 permil - R(13C) 1.11646e-02 -1.3979 permil - R(14C) 5.47087e-16 0.046525 pmc - R(18O) H2O(l) 1.99520e-03 -4.985 permil + R(18O) 1.99521e-03 -4.9838 permil + R(13C) 1.11728e-02 -0.66338 permil + R(14C) 5.99521e-16 0.050985 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) 1.10847e-02 -8.5445 permil - R(14C) CO2(aq) 5.39279e-16 0.045861 pmc + R(13C) CO2(aq) 1.10928e-02 -7.8152 permil + R(14C) CO2(aq) 5.90964e-16 0.050257 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 - R(14C) HCO3- 5.48703e-16 0.046663 pmc - R(18O) CO3-2 1.99520e-03 -4.985 permil - 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) 5.39279e-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 + R(18O) HCO3- 1.99520e-03 -4.9853 permil + R(13C) HCO3- 1.11893e-02 0.81668 permil + R(14C) HCO3- 6.01292e-16 0.051135 pmc + R(18O) CO3-2 1.99520e-03 -4.9853 permil + R(13C) CO3-2 1.11733e-02 -0.61958 permil + R(14C) CO3-2 5.99567e-16 0.050988 pmc + R(13C) CH4(aq) 1.10928e-02 -7.8152 permil + R(14C) CH4(aq) 5.90964e-16 0.050257 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.12115e-02 2.799 permil + R(14C) Calcite 3.69461e-18 0.0003142 pmc --------------------------------Isotope Alphas--------------------------------- @@ -25364,17 +25729,17 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7865e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5735e-09 0 Alpha 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 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.218e-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 +Alpha 14C Calcite/CO2(aq) 0.0062518 -5074.9 21.282 -----------------------------Solution composition------------------------------ @@ -25382,23 +25747,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 3.195e-18 3.186e-18 + [13C] 6.525e-05 6.506e-05 + [14C] 3.501e-18 3.491e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.171 Adjusted to redox equilibrium + pe = -2.285 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25410,15 +25775,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.218e-18 - CH4 7.218e-18 7.230e-18 -17.142 -17.141 0.001 (0) +C(-4) 5.847e-17 + CH4 5.847e-17 5.856e-17 -16.233 -16.232 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -25426,9 +25791,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25438,100 +25803,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.101e-08 6.111e-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) 3.291e-13 - H2 1.646e-13 1.648e-13 -12.784 -12.783 0.001 (0) +H(0) 5.553e-13 + H2 2.776e-13 2.781e-13 -12.557 -12.556 0.001 (0) O(0) 0.000e+00 - 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) 8.001e-20 - [13C]H4 8.001e-20 8.014e-20 -19.097 -19.096 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) + O2 0.000e+00 0.000e+00 -67.271 -67.270 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.670 -69.669 0.001 (0) +[13C](-4) 6.486e-19 + [13C]H4 6.486e-19 6.496e-19 -18.188 -18.187 0.001 (0) +[13C](4) 6.525e-05 + H[13C]O3- 5.263e-05 4.815e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.892e-33 - [14C]H4 3.892e-33 3.899e-33 -32.410 -32.409 0.001 (0) -[14C](4) 3.195e-18 - H[14C]O3- 2.581e-18 2.361e-18 -17.588 -17.627 -0.039 (0) - [14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0) - CaH[14C]O3+ 5.450e-20 4.999e-20 -19.264 -19.301 -0.037 (0) - H[14C][18O]O2- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) - H[14C]O[18O]O- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) - H[14C]O2[18O]- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) - Ca[14C]O3 2.988e-21 2.992e-21 -20.525 -20.524 0.001 (0) - [14C]O[18O] 2.233e-21 2.237e-21 -20.651 -20.650 0.001 (0) - [14C]O3-2 1.533e-21 1.074e-21 -20.815 -20.969 -0.155 (0) - CaH[14C]O2[18O]+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) - CaH[14C][18O]O2+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) - CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) - Ca[14C]O2[18O] 1.788e-23 1.791e-23 -22.748 -22.747 0.001 (0) - H[14C]O[18O]2- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) - H[14C][18O]2O- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) - H[14C][18O]O[18O]- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) - [14C]O2[18O]-2 9.173e-24 6.426e-24 -23.037 -23.192 -0.155 (0) + H[13C][18O]O2- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.593e-08 4.601e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.130e-08 2.193e-08 -7.504 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.652e-10 3.658e-10 -9.437 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 3.455e-32 + [14C]H4 3.455e-32 3.461e-32 -31.462 -31.461 0.001 (0) +[14C](4) 3.501e-18 + H[14C]O3- 2.828e-18 2.587e-18 -17.549 -17.587 -0.039 (0) + [14C]O2 5.885e-19 5.894e-19 -18.230 -18.230 0.001 (0) + CaH[14C]O3+ 5.972e-20 5.478e-20 -19.224 -19.261 -0.037 (0) + H[14C][18O]O2- 5.643e-21 5.162e-21 -20.249 -20.287 -0.039 (0) + H[14C]O2[18O]- 5.643e-21 5.162e-21 -20.249 -20.287 -0.039 (0) + H[14C]O[18O]O- 5.643e-21 5.162e-21 -20.249 -20.287 -0.039 (0) + Ca[14C]O3 3.274e-21 3.279e-21 -20.485 -20.484 0.001 (0) + [14C]O[18O] 2.447e-21 2.451e-21 -20.611 -20.611 0.001 (0) + [14C]O3-2 1.679e-21 1.177e-21 -20.775 -20.929 -0.155 (0) + CaH[14C]O[18O]O+ 1.192e-22 1.093e-22 -21.924 -21.961 -0.037 (0) + CaH[14C]O2[18O]+ 1.192e-22 1.093e-22 -21.924 -21.961 -0.037 (0) + CaH[14C][18O]O2+ 1.192e-22 1.093e-22 -21.924 -21.961 -0.037 (0) + Ca[14C]O2[18O] 1.960e-23 1.963e-23 -22.708 -22.707 0.001 (0) + H[14C]O[18O]2- 1.126e-23 1.030e-23 -22.949 -22.987 -0.039 (0) + H[14C][18O]O[18O]- 1.126e-23 1.030e-23 -22.949 -22.987 -0.039 (0) + H[14C][18O]2O- 1.126e-23 1.030e-23 -22.949 -22.987 -0.039 (0) + [14C]O2[18O]-2 1.005e-23 7.042e-24 -22.998 -23.152 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.216 -69.215 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.217 -72.216 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.670 -69.669 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.671 -72.670 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.24 -19.10 -2.86 [13C]H4 + [13C]H4(g) -15.33 -18.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -29.55 -32.41 -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) -69.93 -72.22 -2.29 [18O]2 + [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 + [14C]H4(g) -28.60 -31.46 -2.86 [14C]H4 + [14C]O2(g) -16.76 -18.23 -1.47 [14C]O2 + [14C]O[18O](g) -19.14 -20.93 -1.79 [14C]O[18O] + [18O]2(g) -70.38 -72.67 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.33 -15.17 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.48 -9.77 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.27 -7.07 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.44 -9.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.12 -12.44 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.28 -17.14 -2.86 CH4 + CH4(g) -13.37 -16.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.63 -12.78 -3.15 H2 + H2(g) -9.41 -12.56 -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) -63.92 -66.82 -2.89 O2 - O[18O](g) -66.62 -69.52 -2.89 O[18O] + O2(g) -64.38 -67.27 -2.89 O2 + O[18O](g) -67.08 -69.97 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25598,38 +25963,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.49e-19 2.49e-19 4.99e-16 - Ca[14C]O2[18O](s) 1.54e-21 1.54e-21 3.07e-18 - Ca[14C]O[18O]2(s) 3.15e-24 3.15e-24 6.30e-21 - Ca[14C][18O]3(s) 2.16e-27 1.16e-27 4.31e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 + Ca[14C]O3(s) 2.73e-19 2.73e-19 5.47e-16 + Ca[14C]O2[18O](s) 1.68e-21 1.68e-21 3.37e-18 + Ca[14C]O[18O]2(s) 3.45e-24 3.45e-24 6.91e-21 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9833 permil - R(13C) 1.11646e-02 -1.3971 permil - R(14C) 5.03992e-16 0.042861 pmc - R(18O) H2O(l) 1.99520e-03 -4.9848 permil - R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) 1.99521e-03 -4.9837 permil + R(13C) 1.11721e-02 -0.72027 permil + R(14C) 5.52295e-16 0.046968 pmc + R(18O) H2O(l) 1.99520e-03 -4.9852 permil + 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 -8.5437 permil - R(14C) CO2(aq) 4.96798e-16 0.042249 pmc + R(13C) CO2(aq) 1.10922e-02 -7.8717 permil + R(14C) CO2(aq) 5.44412e-16 0.046298 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9848 permil - R(13C) HCO3- 1.11811e-02 0.081866 permil - R(14C) HCO3- 5.05480e-16 0.042987 pmc - R(18O) CO3-2 1.99520e-03 -4.9848 permil - R(13C) CO3-2 1.11651e-02 -1.3533 permil - R(14C) CO3-2 5.04030e-16 0.042864 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5437 permil - R(14C) CH4(aq) 4.96798e-16 0.042249 pmc - R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12033e-02 2.0627 permil - R(14C) Calcite 5.07484e-16 0.043158 pmc + R(18O) HCO3- 1.99520e-03 -4.9852 permil + R(13C) HCO3- 1.11887e-02 0.75971 permil + R(14C) HCO3- 5.53926e-16 0.047107 pmc + R(18O) CO3-2 1.99520e-03 -4.9852 permil + R(13C) CO3-2 1.11726e-02 -0.67647 permil + R(14C) CO3-2 5.52337e-16 0.046972 pmc + R(13C) CH4(aq) 1.10922e-02 -7.8717 permil + R(14C) CH4(aq) 5.44412e-16 0.046298 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.12109e-02 2.7419 permil + R(14C) Calcite 5.56123e-16 0.047294 pmc --------------------------------Isotope Alphas--------------------------------- @@ -25640,14 +26005,14 @@ 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 -1.9984e-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 -1.6153e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6673e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2101e-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 @@ -25658,21 +26023,21 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 2.943e-18 2.935e-18 + [13C] 6.524e-05 6.505e-05 + [14C] 3.225e-18 3.216e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.215 Adjusted to redox equilibrium + pe = -2.270 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 31 Total H = 1.110126e+02 @@ -25686,14 +26051,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.630e-17 - CH4 1.630e-17 1.632e-17 -16.788 -16.787 0.001 (0) +C(-4) 4.447e-17 + CH4 4.447e-17 4.454e-17 -16.352 -16.351 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -25702,9 +26067,9 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25714,100 +26079,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.101e-08 6.111e-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) 4.034e-13 - H2 2.017e-13 2.021e-13 -12.695 -12.695 0.001 (0) +H(0) 5.185e-13 + H2 2.593e-13 2.597e-13 -12.586 -12.586 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.993 -66.993 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.392 -69.392 0.001 (0) -[13C](-4) 1.806e-19 - [13C]H4 1.806e-19 1.809e-19 -18.743 -18.742 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) + O2 0.000e+00 0.000e+00 -67.211 -67.211 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.610 -69.610 0.001 (0) +[13C](-4) 4.932e-19 + [13C]H4 4.932e-19 4.941e-19 -18.307 -18.306 0.001 (0) +[13C](4) 6.524e-05 + H[13C]O3- 5.262e-05 4.814e-05 -4.279 -4.317 -0.039 (0) + [13C]O2 1.105e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.096e-33 - [14C]H4 8.096e-33 8.109e-33 -32.092 -32.091 0.001 (0) -[14C](4) 2.943e-18 - H[14C]O3- 2.377e-18 2.175e-18 -17.624 -17.663 -0.039 (0) - [14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0) - CaH[14C]O3+ 5.020e-20 4.605e-20 -19.299 -19.337 -0.037 (0) - H[14C][18O]O2- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) - H[14C]O[18O]O- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) - H[14C]O2[18O]- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) - Ca[14C]O3 2.752e-21 2.757e-21 -20.560 -20.560 0.001 (0) - [14C]O[18O] 2.057e-21 2.061e-21 -20.687 -20.686 0.001 (0) - [14C]O3-2 1.412e-21 9.891e-22 -20.850 -21.005 -0.155 (0) - CaH[14C]O2[18O]+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) - CaH[14C][18O]O2+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) - CaH[14C]O[18O]O+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) - Ca[14C]O2[18O] 1.647e-23 1.650e-23 -22.783 -22.782 0.001 (0) - H[14C][18O]2O- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) - H[14C][18O]O[18O]- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) - H[14C]O[18O]2- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) - [14C]O2[18O]-2 8.451e-24 5.920e-24 -23.073 -23.228 -0.155 (0) + H[13C]O2[18O]- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.593e-08 4.601e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.130e-08 2.192e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.652e-10 3.658e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 2.421e-32 + [14C]H4 2.421e-32 2.425e-32 -31.616 -31.615 0.001 (0) +[14C](4) 3.225e-18 + H[14C]O3- 2.605e-18 2.384e-18 -17.584 -17.623 -0.039 (0) + [14C]O2 5.421e-19 5.430e-19 -18.266 -18.265 0.001 (0) + CaH[14C]O3+ 5.502e-20 5.047e-20 -19.260 -19.297 -0.037 (0) + H[14C][18O]O2- 5.198e-21 4.756e-21 -20.284 -20.323 -0.039 (0) + H[14C]O2[18O]- 5.198e-21 4.756e-21 -20.284 -20.323 -0.039 (0) + H[14C]O[18O]O- 5.198e-21 4.756e-21 -20.284 -20.323 -0.039 (0) + Ca[14C]O3 3.016e-21 3.021e-21 -20.521 -20.520 0.001 (0) + [14C]O[18O] 2.254e-21 2.258e-21 -20.647 -20.646 0.001 (0) + [14C]O3-2 1.547e-21 1.084e-21 -20.810 -20.965 -0.155 (0) + CaH[14C]O[18O]O+ 1.098e-22 1.007e-22 -21.960 -21.997 -0.037 (0) + CaH[14C]O2[18O]+ 1.098e-22 1.007e-22 -21.960 -21.997 -0.037 (0) + CaH[14C][18O]O2+ 1.098e-22 1.007e-22 -21.960 -21.997 -0.037 (0) + Ca[14C]O2[18O] 1.805e-23 1.808e-23 -22.743 -22.743 0.001 (0) + H[14C][18O]O[18O]- 1.037e-23 9.488e-24 -22.984 -23.023 -0.039 (0) + H[14C][18O]2O- 1.037e-23 9.488e-24 -22.984 -23.023 -0.039 (0) + H[14C]O[18O]2- 1.037e-23 9.488e-24 -22.984 -23.023 -0.039 (0) + [14C]O2[18O]-2 9.261e-24 6.488e-24 -23.033 -23.188 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.392 -69.392 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.393 -72.393 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.610 -69.610 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.611 -72.611 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) -15.88 -18.74 -2.86 [13C]H4 + [13C]H4(g) -15.45 -18.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -29.23 -32.09 -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) -70.10 -72.39 -2.29 [18O]2 + [14C][18O]2(g) -22.16 -23.67 -1.50 [14C][18O]2 + [14C]H4(g) -28.76 -31.62 -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) -70.32 -72.61 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.37 -15.21 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.51 -9.81 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.33 -15.17 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.47 -9.77 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.26 -7.07 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.93 -16.79 -2.86 CH4 + CH4(g) -13.49 -16.35 -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) -9.44 -12.59 -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) -64.10 -66.99 -2.89 O2 - O[18O](g) -66.80 -69.69 -2.89 O[18O] + O2(g) -64.32 -67.21 -2.89 O2 + O[18O](g) -67.02 -69.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25876,36 +26241,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.30e-19 2.30e-19 4.59e-16 - Ca[14C]O2[18O](s) 1.41e-21 1.41e-21 2.83e-18 - Ca[14C]O[18O]2(s) 2.90e-24 2.90e-24 5.81e-21 - Ca[14C][18O]3(s) 1.99e-27 9.87e-28 3.97e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 + Ca[14C]O3(s) 2.52e-19 2.52e-19 5.04e-16 + Ca[14C]O2[18O](s) 1.55e-21 1.55e-21 3.10e-18 + Ca[14C]O[18O]2(s) 3.18e-24 3.18e-24 6.36e-21 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9832 permil - R(13C) 1.11646e-02 -1.3964 permil - R(14C) 4.64291e-16 0.039484 pmc - R(18O) H2O(l) 1.99520e-03 -4.9847 permil - R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) 1.99521e-03 -4.9835 permil + R(13C) 1.11716e-02 -0.77269 permil + R(14C) 5.08789e-16 0.043269 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) 1.10847e-02 -8.543 permil - R(14C) CO2(aq) 4.57664e-16 0.038921 pmc - R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99520e-03 -4.9847 permil - R(13C) HCO3- 1.11811e-02 0.082589 permil - R(14C) HCO3- 4.65662e-16 0.039601 pmc - R(18O) CO3-2 1.99520e-03 -4.9847 permil - R(13C) CO3-2 1.11651e-02 -1.3526 permil - R(14C) CO3-2 4.64327e-16 0.039487 pmc - R(13C) CH4(aq) 1.10847e-02 -8.543 permil - R(14C) CH4(aq) 4.57664e-16 0.038921 pmc - R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12033e-02 2.0634 permil - R(14C) Calcite 4.67509e-16 0.039758 pmc + R(13C) CO2(aq) 1.10916e-02 -7.9237 permil + R(14C) CO2(aq) 5.01527e-16 0.042651 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.985 permil + R(13C) HCO3- 1.11881e-02 0.7072 permil + R(14C) HCO3- 5.10292e-16 0.043396 pmc + R(18O) CO3-2 1.99520e-03 -4.985 permil + R(13C) CO3-2 1.11721e-02 -0.7289 permil + R(14C) CO3-2 5.08828e-16 0.043272 pmc + R(13C) CH4(aq) 1.10916e-02 -7.9237 permil + R(14C) CH4(aq) 5.01527e-16 0.042651 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.12103e-02 2.6893 permil + R(14C) Calcite 5.12315e-16 0.043568 pmc --------------------------------Isotope Alphas--------------------------------- @@ -25916,14 +26281,14 @@ 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 -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 -1.6924e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6178e-09 0 Alpha 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 -1.1435e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7319e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25934,23 +26299,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 2.711e-18 2.703e-18 + [13C] 6.524e-05 6.505e-05 + [14C] 2.971e-18 2.963e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.225 Adjusted to redox equilibrium + pe = -2.299 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25962,15 +26327,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.955e-17 - CH4 1.955e-17 1.958e-17 -16.709 -16.708 0.001 (0) +C(-4) 7.536e-17 + CH4 7.536e-17 7.548e-17 -16.123 -16.122 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -25978,9 +26343,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25990,100 +26355,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.100e-08 6.110e-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) 4.222e-13 - H2 2.111e-13 2.115e-13 -12.675 -12.675 0.001 (0) +H(0) 5.916e-13 + H2 2.958e-13 2.963e-13 -12.529 -12.528 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.033 -67.032 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.432 -69.431 0.001 (0) -[13C](-4) 2.167e-19 - [13C]H4 2.167e-19 2.170e-19 -18.664 -18.663 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.326 -67.325 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.725 -69.724 0.001 (0) +[13C](-4) 8.358e-19 + [13C]H4 8.358e-19 8.372e-19 -18.078 -18.077 0.001 (0) +[13C](4) 6.524e-05 + H[13C]O3- 5.262e-05 4.814e-05 -4.279 -4.317 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.947e-33 - [14C]H4 8.947e-33 8.961e-33 -32.048 -32.048 0.001 (0) -[14C](4) 2.711e-18 - H[14C]O3- 2.190e-18 2.004e-18 -17.660 -17.698 -0.039 (0) - [14C]O2 4.557e-19 4.565e-19 -18.341 -18.341 0.001 (0) - CaH[14C]O3+ 4.625e-20 4.243e-20 -19.335 -19.372 -0.037 (0) - H[14C][18O]O2- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) - H[14C]O[18O]O- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) - H[14C]O2[18O]- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) - Ca[14C]O3 2.535e-21 2.540e-21 -20.596 -20.595 0.001 (0) - [14C]O[18O] 1.895e-21 1.898e-21 -20.722 -20.722 0.001 (0) - [14C]O3-2 1.301e-21 9.112e-22 -20.886 -21.040 -0.155 (0) - CaH[14C]O2[18O]+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) - CaH[14C][18O]O2+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) - CaH[14C]O[18O]O+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) - Ca[14C]O2[18O] 1.518e-23 1.520e-23 -22.819 -22.818 0.001 (0) - H[14C][18O]O[18O]- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) - H[14C]O[18O]2- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) - H[14C][18O]2O- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) - [14C]O2[18O]-2 7.785e-24 5.454e-24 -23.109 -23.263 -0.155 (0) + H[13C]O[18O]O- 1.050e-07 9.605e-08 -6.979 -7.017 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.605e-08 -6.979 -7.017 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.605e-08 -6.979 -7.017 -0.039 (0) + Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.593e-08 4.600e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.916e-10 -9.679 -9.717 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.916e-10 -9.679 -9.717 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.916e-10 -9.679 -9.717 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 3.779e-32 + [14C]H4 3.779e-32 3.786e-32 -31.423 -31.422 0.001 (0) +[14C](4) 2.971e-18 + H[14C]O3- 2.400e-18 2.196e-18 -17.620 -17.658 -0.039 (0) + [14C]O2 4.994e-19 5.002e-19 -18.302 -18.301 0.001 (0) + CaH[14C]O3+ 5.068e-20 4.649e-20 -19.295 -19.333 -0.037 (0) + H[14C][18O]O2- 4.789e-21 4.381e-21 -20.320 -20.358 -0.039 (0) + H[14C]O2[18O]- 4.789e-21 4.381e-21 -20.320 -20.358 -0.039 (0) + H[14C]O[18O]O- 4.789e-21 4.381e-21 -20.320 -20.358 -0.039 (0) + Ca[14C]O3 2.778e-21 2.783e-21 -20.556 -20.555 0.001 (0) + [14C]O[18O] 2.077e-21 2.080e-21 -20.683 -20.682 0.001 (0) + [14C]O3-2 1.425e-21 9.985e-22 -20.846 -21.001 -0.155 (0) + CaH[14C]O[18O]O+ 1.011e-22 9.276e-23 -21.995 -22.033 -0.037 (0) + CaH[14C]O2[18O]+ 1.011e-22 9.276e-23 -21.995 -22.033 -0.037 (0) + CaH[14C][18O]O2+ 1.011e-22 9.276e-23 -21.995 -22.033 -0.037 (0) + Ca[14C]O2[18O] 1.663e-23 1.666e-23 -22.779 -22.778 0.001 (0) + H[14C][18O]2O- 9.554e-24 8.741e-24 -23.020 -23.058 -0.039 (0) + H[14C]O[18O]2- 9.554e-24 8.741e-24 -23.020 -23.058 -0.039 (0) + H[14C][18O]O[18O]- 9.554e-24 8.741e-24 -23.020 -23.058 -0.039 (0) + [14C]O2[18O]-2 8.531e-24 5.977e-24 -23.069 -23.224 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.432 -69.431 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.433 -72.432 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.725 -69.724 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.726 -72.725 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.80 -18.66 -2.86 [13C]H4 + [13C]H4(g) -15.22 -18.08 -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) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -29.19 -32.05 -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) -70.14 -72.43 -2.29 [18O]2 + [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 + [14C]H4(g) -28.56 -31.42 -2.86 [14C]H4 + [14C]O2(g) -16.83 -18.30 -1.47 [14C]O2 + [14C]O[18O](g) -19.21 -21.00 -1.79 [14C]O[18O] + [18O]2(g) -70.43 -72.73 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.40 -15.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.55 -9.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.34 -7.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.24 -12.55 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.36 -15.21 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.51 -9.81 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.26 -16.12 -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) -9.52 -12.67 -3.15 H2 + H2(g) -9.38 -12.53 -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) -64.14 -67.03 -2.89 O2 - O[18O](g) -66.84 -69.73 -2.89 O[18O] + O2(g) -64.43 -67.33 -2.89 O2 + O[18O](g) -67.13 -70.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26107,6 +26472,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 101. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -26152,36 +26523,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 2.12e-19 2.12e-19 4.23e-16 - Ca[14C]O2[18O](s) 1.30e-21 1.30e-21 2.61e-18 - Ca[14C]O[18O]2(s) 2.68e-24 2.67e-24 5.35e-21 - Ca[14C][18O]3(s) 1.83e-27 8.30e-28 3.66e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 + Ca[14C]O3(s) 2.32e-19 2.32e-19 4.64e-16 + Ca[14C]O2[18O](s) 1.43e-21 1.43e-21 2.86e-18 + Ca[14C]O[18O]2(s) 2.93e-24 2.93e-24 5.86e-21 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9831 permil - R(13C) 1.11646e-02 -1.3957 permil - R(14C) 4.27718e-16 0.036374 pmc - R(18O) H2O(l) 1.99520e-03 -4.9846 permil + R(18O) 1.99521e-03 -4.9834 permil + R(13C) 1.11710e-02 -0.821 permil + R(14C) 4.68710e-16 0.03986 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) 1.10847e-02 -8.5423 permil - 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(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 - R(14C) CO3-2 4.27751e-16 0.036377 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5423 permil - R(14C) CH4(aq) 4.21613e-16 0.035855 pmc + R(13C) CO2(aq) 1.10911e-02 -7.9717 permil + R(14C) CO2(aq) 4.62021e-16 0.039291 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9849 permil + R(13C) HCO3- 1.11876e-02 0.65883 permil + R(14C) HCO3- 4.70095e-16 0.039978 pmc + R(18O) CO3-2 1.99520e-03 -4.9849 permil + R(13C) CO3-2 1.11715e-02 -0.77721 permil + R(14C) CO3-2 4.68746e-16 0.039863 pmc + R(13C) CH4(aq) 1.10911e-02 -7.9717 permil + R(14C) CH4(aq) 4.62021e-16 0.039291 pmc R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12033e-02 2.0641 permil - R(14C) Calcite 4.30682e-16 0.036626 pmc + R(13C) Calcite 1.12097e-02 2.6408 permil + R(14C) Calcite 4.71959e-16 0.040136 pmc --------------------------------Isotope Alphas--------------------------------- @@ -26192,14 +26563,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-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 -1.7458e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7472e-09 0 Alpha 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 1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-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 @@ -26210,23 +26581,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 2.498e-18 2.490e-18 + [13C] 6.524e-05 6.505e-05 + [14C] 2.737e-18 2.729e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.250 Adjusted to redox equilibrium + pe = -2.314 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Iterations = 36 (137 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26238,15 +26609,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.062e-17 - CH4 3.062e-17 3.067e-17 -16.514 -16.513 0.001 (0) +C(-4) 9.943e-17 + CH4 9.943e-17 9.959e-17 -16.003 -16.002 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -26254,9 +26625,9 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26266,100 +26637,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.100e-08 6.110e-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) 4.724e-13 - H2 2.362e-13 2.366e-13 -12.627 -12.626 0.001 (0) +H(0) 6.341e-13 + H2 3.170e-13 3.176e-13 -12.499 -12.498 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.130 -67.130 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.529 -69.529 0.001 (0) -[13C](-4) 3.394e-19 - [13C]H4 3.394e-19 3.400e-19 -18.469 -18.469 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.386 -67.385 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.785 -69.784 0.001 (0) +[13C](-4) 1.103e-18 + [13C]H4 1.103e-18 1.105e-18 -17.958 -17.957 0.001 (0) +[13C](4) 6.524e-05 + H[13C]O3- 5.262e-05 4.814e-05 -4.279 -4.317 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.291e-32 - [14C]H4 1.291e-32 1.293e-32 -31.889 -31.888 0.001 (0) -[14C](4) 2.498e-18 - H[14C]O3- 2.018e-18 1.846e-18 -17.695 -17.734 -0.039 (0) - [14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) - CaH[14C]O3+ 4.261e-20 3.908e-20 -19.371 -19.408 -0.037 (0) - H[14C][18O]O2- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) - H[14C]O[18O]O- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) - H[14C]O2[18O]- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) - Ca[14C]O3 2.336e-21 2.340e-21 -20.632 -20.631 0.001 (0) - [14C]O[18O] 1.746e-21 1.749e-21 -20.758 -20.757 0.001 (0) - [14C]O3-2 1.198e-21 8.394e-22 -20.921 -21.076 -0.155 (0) - CaH[14C]O2[18O]+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) - CaH[14C][18O]O2+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) - CaH[14C]O[18O]O+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) - Ca[14C]O2[18O] 1.398e-23 1.400e-23 -22.854 -22.854 0.001 (0) - H[14C]O[18O]2- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) - H[14C][18O]2O- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) - H[14C][18O]O[18O]- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) - [14C]O2[18O]-2 7.172e-24 5.024e-24 -23.144 -23.299 -0.155 (0) + H[13C][18O]O2- 1.050e-07 9.605e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.605e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.605e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.593e-08 4.600e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 4.594e-32 + [14C]H4 4.594e-32 4.601e-32 -31.338 -31.337 0.001 (0) +[14C](4) 2.737e-18 + H[14C]O3- 2.211e-18 2.023e-18 -17.655 -17.694 -0.039 (0) + [14C]O2 4.601e-19 4.608e-19 -18.337 -18.336 0.001 (0) + CaH[14C]O3+ 4.669e-20 4.283e-20 -19.331 -19.368 -0.037 (0) + H[14C][18O]O2- 4.411e-21 4.036e-21 -20.355 -20.394 -0.039 (0) + H[14C]O2[18O]- 4.411e-21 4.036e-21 -20.355 -20.394 -0.039 (0) + H[14C]O[18O]O- 4.411e-21 4.036e-21 -20.355 -20.394 -0.039 (0) + Ca[14C]O3 2.560e-21 2.564e-21 -20.592 -20.591 0.001 (0) + [14C]O[18O] 1.913e-21 1.916e-21 -20.718 -20.718 0.001 (0) + [14C]O3-2 1.313e-21 9.198e-22 -20.882 -21.036 -0.155 (0) + CaH[14C]O[18O]O+ 9.316e-23 8.545e-23 -22.031 -22.068 -0.037 (0) + CaH[14C]O2[18O]+ 9.316e-23 8.545e-23 -22.031 -22.068 -0.037 (0) + CaH[14C][18O]O2+ 9.316e-23 8.545e-23 -22.031 -22.068 -0.037 (0) + Ca[14C]O2[18O] 1.532e-23 1.535e-23 -22.815 -22.814 0.001 (0) + H[14C]O[18O]2- 8.802e-24 8.052e-24 -23.055 -23.094 -0.039 (0) + H[14C][18O]O[18O]- 8.802e-24 8.052e-24 -23.055 -23.094 -0.039 (0) + H[14C][18O]2O- 8.802e-24 8.052e-24 -23.055 -23.094 -0.039 (0) + [14C]O2[18O]-2 7.859e-24 5.506e-24 -23.105 -23.259 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.529 -69.529 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.530 -72.530 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.785 -69.784 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.786 -72.785 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.61 -18.47 -2.86 [13C]H4 + [13C]H4(g) -15.10 -17.96 -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) -22.27 -23.78 -1.50 [14C][18O]2 - [14C]H4(g) -29.03 -31.89 -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) -70.24 -72.53 -2.29 [18O]2 + [14C][18O]2(g) -22.23 -23.74 -1.50 [14C][18O]2 + [14C]H4(g) -28.48 -31.34 -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) -70.50 -72.79 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.44 -15.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.58 -9.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.40 -15.24 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.54 -9.84 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.33 -7.14 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.23 -12.54 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.65 -16.51 -2.86 CH4 + CH4(g) -13.14 -16.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.48 -12.63 -3.15 H2 + H2(g) -9.35 -12.50 -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) -64.24 -67.13 -2.89 O2 - O[18O](g) -66.94 -69.83 -2.89 O[18O] + O2(g) -64.49 -67.39 -2.89 O2 + O[18O](g) -67.19 -70.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26428,36 +26799,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.95e-19 1.95e-19 3.90e-16 - Ca[14C]O2[18O](s) 1.20e-21 1.20e-21 2.40e-18 - Ca[14C]O[18O]2(s) 2.46e-24 2.46e-24 4.93e-21 - Ca[14C][18O]3(s) 1.69e-27 6.86e-28 3.37e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 + Ca[14C]O3(s) 2.14e-19 2.14e-19 4.28e-16 + Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9829 permil - R(13C) 1.11646e-02 -1.3951 permil - R(14C) 3.94025e-16 0.033509 pmc - R(18O) H2O(l) 1.99521e-03 -4.9844 permil + R(18O) 1.99521e-03 -4.9832 permil + R(13C) 1.11705e-02 -0.86551 permil + R(14C) 4.31997e-16 0.036738 pmc + R(18O) H2O(l) 1.99520e-03 -4.9848 permil R(18O) OH- 1.92124e-03 -41.872 permil - R(18O) H3O+ 2.04134e-03 18.024 permil - R(13C) CO2(aq) 1.10847e-02 -8.5417 permil - R(14C) CO2(aq) 3.88402e-16 0.033031 pmc - R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99521e-03 -4.9844 permil - R(13C) HCO3- 1.11811e-02 0.083868 permil - R(14C) HCO3- 3.95189e-16 0.033608 pmc - R(18O) CO3-2 1.99521e-03 -4.9844 permil - R(13C) CO3-2 1.11651e-02 -1.3513 permil - R(14C) CO3-2 3.94056e-16 0.033511 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5417 permil - R(14C) CH4(aq) 3.88402e-16 0.033031 pmc + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10906e-02 -8.0159 permil + R(14C) CO2(aq) 4.25832e-16 0.036214 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9848 permil + R(13C) HCO3- 1.11871e-02 0.61425 permil + R(14C) HCO3- 4.33273e-16 0.036846 pmc + R(18O) CO3-2 1.99520e-03 -4.9848 permil + R(13C) CO3-2 1.11710e-02 -0.82172 permil + R(14C) CO3-2 4.32031e-16 0.036741 pmc + R(13C) CH4(aq) 1.10906e-02 -8.0159 permil + R(14C) CH4(aq) 4.25832e-16 0.036214 pmc R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12033e-02 2.0647 permil - R(14C) Calcite 3.96756e-16 0.033741 pmc + R(13C) Calcite 1.12092e-02 2.5961 permil + R(14C) Calcite 4.32324e-16 0.036766 pmc --------------------------------Isotope Alphas--------------------------------- @@ -26468,17 +26839,17 @@ 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 -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 -1.6307e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6754e-09 0 Alpha 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 2.1982e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0769e-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 +Alpha 14C Calcite/CO2(aq) 1.0152 15.13 21.282 -----------------------------Solution composition------------------------------ @@ -26486,23 +26857,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 2.301e-18 2.294e-18 + [13C] 6.523e-05 6.504e-05 + [14C] 2.523e-18 2.515e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.284 Adjusted to redox equilibrium + pe = -2.319 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Iterations = 41 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26514,14 +26885,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.740e-17 - CH4 5.740e-17 5.750e-17 -16.241 -16.240 0.001 (0) +C(-4) 1.099e-16 + CH4 1.099e-16 1.101e-16 -15.959 -15.958 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -26530,9 +26901,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26542,100 +26913,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.100e-08 6.110e-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) 5.527e-13 - H2 2.764e-13 2.768e-13 -12.559 -12.558 0.001 (0) +H(0) 6.502e-13 + H2 3.251e-13 3.256e-13 -12.488 -12.487 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.267 -67.266 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.666 -69.665 0.001 (0) -[13C](-4) 6.363e-19 - [13C]H4 6.363e-19 6.373e-19 -18.196 -18.196 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.408 -67.407 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.807 -69.806 0.001 (0) +[13C](-4) 1.219e-18 + [13C]H4 1.219e-18 1.221e-18 -17.914 -17.913 0.001 (0) +[13C](4) 6.523e-05 + H[13C]O3- 5.262e-05 4.814e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.229e-32 - [14C]H4 2.229e-32 2.233e-32 -31.652 -31.651 0.001 (0) -[14C](4) 2.301e-18 - H[14C]O3- 1.859e-18 1.701e-18 -17.731 -17.769 -0.039 (0) - [14C]O2 3.868e-19 3.874e-19 -18.413 -18.412 0.001 (0) - CaH[14C]O3+ 3.925e-20 3.601e-20 -19.406 -19.444 -0.037 (0) - H[14C][18O]O2- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) - H[14C]O[18O]O- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) - H[14C]O2[18O]- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) - Ca[14C]O3 2.152e-21 2.155e-21 -20.667 -20.666 0.001 (0) - [14C]O[18O] 1.608e-21 1.611e-21 -20.794 -20.793 0.001 (0) - [14C]O3-2 1.104e-21 7.733e-22 -20.957 -21.112 -0.155 (0) - CaH[14C]O2[18O]+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) - CaH[14C][18O]O2+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) - CaH[14C]O[18O]O+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) - Ca[14C]O2[18O] 1.288e-23 1.290e-23 -22.890 -22.889 0.001 (0) - H[14C][18O]2O- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) - H[14C][18O]O[18O]- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) - H[14C]O[18O]2- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) - [14C]O2[18O]-2 6.607e-24 4.628e-24 -23.180 -23.335 -0.155 (0) + H[13C]O2[18O]- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.592e-08 4.600e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 4.681e-32 + [14C]H4 4.681e-32 4.689e-32 -31.330 -31.329 0.001 (0) +[14C](4) 2.523e-18 + H[14C]O3- 2.038e-18 1.864e-18 -17.691 -17.729 -0.039 (0) + [14C]O2 4.240e-19 4.247e-19 -18.373 -18.372 0.001 (0) + CaH[14C]O3+ 4.303e-20 3.948e-20 -19.366 -19.404 -0.037 (0) + H[14C][18O]O2- 4.066e-21 3.720e-21 -20.391 -20.429 -0.039 (0) + H[14C]O2[18O]- 4.066e-21 3.720e-21 -20.391 -20.429 -0.039 (0) + H[14C]O[18O]O- 4.066e-21 3.720e-21 -20.391 -20.429 -0.039 (0) + Ca[14C]O3 2.359e-21 2.363e-21 -20.627 -20.627 0.001 (0) + [14C]O[18O] 1.763e-21 1.766e-21 -20.754 -20.753 0.001 (0) + [14C]O3-2 1.210e-21 8.478e-22 -20.917 -21.072 -0.155 (0) + CaH[14C]O[18O]O+ 8.586e-23 7.876e-23 -22.066 -22.104 -0.037 (0) + CaH[14C]O2[18O]+ 8.586e-23 7.876e-23 -22.066 -22.104 -0.037 (0) + CaH[14C][18O]O2+ 8.586e-23 7.876e-23 -22.066 -22.104 -0.037 (0) + Ca[14C]O2[18O] 1.412e-23 1.414e-23 -22.850 -22.849 0.001 (0) + H[14C][18O]O[18O]- 8.112e-24 7.422e-24 -23.091 -23.129 -0.039 (0) + H[14C][18O]2O- 8.112e-24 7.422e-24 -23.091 -23.129 -0.039 (0) + H[14C]O[18O]2- 8.112e-24 7.422e-24 -23.091 -23.129 -0.039 (0) + [14C]O2[18O]-2 7.244e-24 5.074e-24 -23.140 -23.295 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.666 -69.665 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.667 -72.666 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.807 -69.806 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.808 -72.807 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -15.05 -17.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.79 -31.65 -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) -70.38 -72.67 -2.29 [18O]2 + [14C][18O]2(g) -22.27 -23.77 -1.50 [14C][18O]2 + [14C]H4(g) -28.47 -31.33 -2.86 [14C]H4 + [14C]O2(g) -16.90 -18.37 -1.47 [14C]O2 + [14C]O[18O](g) -19.28 -21.07 -1.79 [14C]O[18O] + [18O]2(g) -70.52 -72.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.47 -15.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.62 -9.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.41 -7.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.31 -12.62 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.43 -15.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.58 -9.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.10 -15.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.41 -12.56 -3.15 H2 + H2(g) -9.34 -12.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.37 -67.27 -2.89 O2 - O[18O](g) -67.07 -69.97 -2.89 O[18O] + O2(g) -64.51 -67.41 -2.89 O2 + O[18O](g) -67.21 -70.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26659,6 +27030,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 103. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -26704,36 +27081,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.80e-19 1.80e-19 3.59e-16 - Ca[14C]O2[18O](s) 1.11e-21 1.11e-21 2.21e-18 - Ca[14C]O[18O]2(s) 2.27e-24 2.27e-24 4.54e-21 - Ca[14C][18O]3(s) 1.55e-27 5.53e-28 3.11e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 + Ca[14C]O3(s) 1.97e-19 1.97e-19 3.94e-16 + Ca[14C]O2[18O](s) 1.21e-21 1.21e-21 2.43e-18 + Ca[14C]O[18O]2(s) 2.49e-24 2.49e-24 4.98e-21 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9828 permil - R(13C) 1.11646e-02 -1.3945 permil - R(14C) 3.62987e-16 0.030869 pmc - R(18O) H2O(l) 1.99521e-03 -4.9843 permil + R(18O) 1.99521e-03 -4.9831 permil + R(13C) 1.11701e-02 -0.90653 permil + R(14C) 3.97968e-16 0.033844 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 18.024 permil - R(13C) CO2(aq) 1.10847e-02 -8.5411 permil - R(14C) CO2(aq) 3.57806e-16 0.030429 pmc + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10901e-02 -8.0566 permil + R(14C) CO2(aq) 3.92288e-16 0.033361 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99521e-03 -4.9843 permil - R(13C) HCO3- 1.11811e-02 0.084434 permil - R(14C) HCO3- 3.64059e-16 0.03096 pmc - R(18O) CO3-2 1.99521e-03 -4.9843 permil - R(13C) CO3-2 1.11651e-02 -1.3508 permil - R(14C) CO3-2 3.63015e-16 0.030872 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5411 permil - R(14C) CH4(aq) 3.57806e-16 0.030429 pmc + R(18O) HCO3- 1.99520e-03 -4.9846 permil + R(13C) HCO3- 1.11866e-02 0.57317 permil + R(14C) HCO3- 3.99143e-16 0.033944 pmc + R(18O) CO3-2 1.99520e-03 -4.9846 permil + R(13C) CO3-2 1.11706e-02 -0.86275 permil + R(14C) CO3-2 3.97998e-16 0.033847 pmc + R(13C) CH4(aq) 1.10901e-02 -8.0566 permil + R(14C) CH4(aq) 3.92288e-16 0.033361 pmc R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12033e-02 2.0653 permil - R(14C) Calcite 3.65503e-16 0.031083 pmc + R(13C) Calcite 1.12088e-02 2.555 permil + R(14C) Calcite 4.00726e-16 0.034079 pmc --------------------------------Isotope Alphas--------------------------------- @@ -26744,14 +27121,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.4805e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6441e-09 0 Alpha 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 -1.0325e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.9936e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26762,23 +27139,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 2.120e-18 2.114e-18 + [13C] 6.523e-05 6.504e-05 + [14C] 2.324e-18 2.317e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.284 Adjusted to redox equilibrium + pe = -2.306 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 45 + Iterations = 25 (126 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26790,15 +27167,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.710e-17 - CH4 5.710e-17 5.719e-17 -16.243 -16.243 0.001 (0) +C(-4) 8.684e-17 + CH4 8.684e-17 8.698e-17 -16.061 -16.061 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -26806,9 +27183,9 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26818,100 +27195,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.100e-08 6.110e-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) 5.520e-13 - H2 2.760e-13 2.764e-13 -12.559 -12.558 0.001 (0) +H(0) 6.130e-13 + H2 3.065e-13 3.070e-13 -12.514 -12.513 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 -69.665 -69.664 0.001 (0) -[13C](-4) 6.329e-19 - [13C]H4 6.329e-19 6.340e-19 -18.199 -18.198 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.357 -67.356 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.756 -69.755 0.001 (0) +[13C](-4) 9.630e-19 + [13C]H4 9.630e-19 9.646e-19 -18.016 -18.016 0.001 (0) +[13C](4) 6.523e-05 + H[13C]O3- 5.261e-05 4.814e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.043e-32 - [14C]H4 2.043e-32 2.046e-32 -31.690 -31.689 0.001 (0) -[14C](4) 2.120e-18 - H[14C]O3- 1.712e-18 1.567e-18 -17.766 -17.805 -0.039 (0) - [14C]O2 3.563e-19 3.569e-19 -18.448 -18.447 0.001 (0) - CaH[14C]O3+ 3.616e-20 3.317e-20 -19.442 -19.479 -0.037 (0) - H[14C][18O]O2- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) - H[14C]O[18O]O- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) - H[14C]O2[18O]- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) - Ca[14C]O3 1.982e-21 1.985e-21 -20.703 -20.702 0.001 (0) - [14C]O[18O] 1.482e-21 1.484e-21 -20.829 -20.829 0.001 (0) - [14C]O3-2 1.017e-21 7.124e-22 -20.993 -21.147 -0.155 (0) - CaH[14C]O2[18O]+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) - CaH[14C][18O]O2+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) - CaH[14C]O[18O]O+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) - Ca[14C]O2[18O] 1.186e-23 1.188e-23 -22.926 -22.925 0.001 (0) - H[14C][18O]O[18O]- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) - H[14C]O[18O]2- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) - H[14C][18O]2O- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) - [14C]O2[18O]-2 6.086e-24 4.264e-24 -23.216 -23.370 -0.155 (0) + H[13C]O[18O]O- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.592e-08 4.600e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) +[14C](-4) 3.406e-32 + [14C]H4 3.406e-32 3.412e-32 -31.468 -31.467 0.001 (0) +[14C](4) 2.324e-18 + H[14C]O3- 1.877e-18 1.718e-18 -17.726 -17.765 -0.039 (0) + [14C]O2 3.906e-19 3.913e-19 -18.408 -18.408 0.001 (0) + CaH[14C]O3+ 3.964e-20 3.637e-20 -19.402 -19.439 -0.037 (0) + H[14C][18O]O2- 3.746e-21 3.427e-21 -20.426 -20.465 -0.039 (0) + H[14C]O2[18O]- 3.746e-21 3.427e-21 -20.426 -20.465 -0.039 (0) + H[14C]O[18O]O- 3.746e-21 3.427e-21 -20.426 -20.465 -0.039 (0) + Ca[14C]O3 2.173e-21 2.177e-21 -20.663 -20.662 0.001 (0) + [14C]O[18O] 1.624e-21 1.627e-21 -20.789 -20.789 0.001 (0) + [14C]O3-2 1.115e-21 7.810e-22 -20.953 -21.107 -0.155 (0) + CaH[14C]O[18O]O+ 7.910e-23 7.256e-23 -22.102 -22.139 -0.037 (0) + CaH[14C]O2[18O]+ 7.910e-23 7.256e-23 -22.102 -22.139 -0.037 (0) + CaH[14C][18O]O2+ 7.910e-23 7.256e-23 -22.102 -22.139 -0.037 (0) + Ca[14C]O2[18O] 1.301e-23 1.303e-23 -22.886 -22.885 0.001 (0) + H[14C][18O]2O- 7.473e-24 6.837e-24 -23.126 -23.165 -0.039 (0) + H[14C]O[18O]2- 7.473e-24 6.837e-24 -23.126 -23.165 -0.039 (0) + H[14C][18O]O[18O]- 7.473e-24 6.837e-24 -23.126 -23.165 -0.039 (0) + [14C]O2[18O]-2 6.673e-24 4.675e-24 -23.176 -23.330 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.665 -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 -69.756 -69.755 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.757 -72.756 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -15.16 -18.02 -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) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.83 -31.69 -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) -70.37 -72.66 -2.29 [18O]2 + [14C][18O]2(g) -22.30 -23.81 -1.50 [14C][18O]2 + [14C]H4(g) -28.61 -31.47 -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) -70.47 -72.76 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.51 -15.35 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.66 -9.95 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.47 -15.31 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.62 -9.91 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.40 -7.21 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.30 -12.61 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[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) -13.20 -16.06 -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) -9.41 -12.56 -3.15 H2 + H2(g) -9.36 -12.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.37 -67.26 -2.89 O2 - O[18O](g) -67.07 -69.96 -2.89 O[18O] + O2(g) -64.46 -67.36 -2.89 O2 + O[18O](g) -67.16 -70.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26980,36 +27357,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.65e-19 1.65e-19 3.31e-16 - Ca[14C]O2[18O](s) 1.02e-21 1.02e-21 2.04e-18 - Ca[14C]O[18O]2(s) 2.09e-24 2.09e-24 4.18e-21 - Ca[14C][18O]3(s) 1.43e-27 4.31e-28 2.86e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 + Ca[14C]O3(s) 1.81e-19 1.81e-19 3.63e-16 + Ca[14C]O2[18O](s) 1.12e-21 1.12e-21 2.23e-18 + Ca[14C]O[18O]2(s) 2.29e-24 2.29e-24 4.59e-21 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9826 permil - R(13C) 1.11646e-02 -1.394 permil - R(14C) 3.34394e-16 0.028438 pmc - R(18O) H2O(l) 1.99521e-03 -4.9842 permil + R(18O) 1.99521e-03 -4.983 permil + R(13C) 1.11696e-02 -0.94433 permil + R(14C) 3.66619e-16 0.031178 pmc + R(18O) H2O(l) 1.99521e-03 -4.9845 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(13C) CO2(aq) 1.10847e-02 -8.5406 permil - R(14C) CO2(aq) 3.29621e-16 0.028032 pmc + R(13C) CO2(aq) 1.10897e-02 -8.0941 permil + R(14C) CO2(aq) 3.61386e-16 0.030733 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99521e-03 -4.9842 permil - R(13C) HCO3- 1.11811e-02 0.084955 permil - R(14C) HCO3- 3.35381e-16 0.028522 pmc - R(18O) CO3-2 1.99521e-03 -4.9842 permil - R(13C) CO3-2 1.11651e-02 -1.3503 permil - R(14C) CO3-2 3.34420e-16 0.02844 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5406 permil - R(14C) CH4(aq) 3.29621e-16 0.028032 pmc + R(18O) HCO3- 1.99521e-03 -4.9845 permil + R(13C) HCO3- 1.11862e-02 0.53531 permil + R(14C) HCO3- 3.67702e-16 0.03127 pmc + R(18O) CO3-2 1.99521e-03 -4.9845 permil + R(13C) CO3-2 1.11701e-02 -0.90054 permil + R(14C) CO3-2 3.66647e-16 0.03118 pmc + R(13C) CH4(aq) 1.10897e-02 -8.0941 permil + R(14C) CH4(aq) 3.61386e-16 0.030733 pmc R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12033e-02 2.0658 permil - R(14C) Calcite 3.36711e-16 0.028635 pmc + R(13C) Calcite 1.12083e-02 2.517 permil + R(14C) Calcite 3.69160e-16 0.031394 pmc --------------------------------Isotope Alphas--------------------------------- @@ -27020,14 +27397,14 @@ 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 -6.7724e-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 -1.6359e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7024e-09 0 Alpha 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 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1768e-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 @@ -27038,23 +27415,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.953e-18 1.947e-18 + [13C] 6.523e-05 6.504e-05 + [14C] 2.141e-18 2.135e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.274 Adjusted to redox equilibrium + pe = -2.301 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.457e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 57 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27066,15 +27443,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.775e-17 - CH4 4.775e-17 4.783e-17 -16.321 -16.320 0.001 (0) +C(-4) 7.940e-17 + CH4 7.940e-17 7.953e-17 -16.100 -16.099 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -27082,9 +27459,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27094,100 +27471,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.099e-08 6.109e-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) 5.278e-13 - H2 2.639e-13 2.644e-13 -12.579 -12.578 0.001 (0) +H(0) 5.994e-13 + H2 2.997e-13 3.002e-13 -12.523 -12.523 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.227 -67.226 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.626 -69.625 0.001 (0) -[13C](-4) 5.293e-19 - [13C]H4 5.293e-19 5.301e-19 -18.276 -18.276 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.337 -67.337 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.736 -69.736 0.001 (0) +[13C](-4) 8.806e-19 + [13C]H4 8.806e-19 8.820e-19 -18.055 -18.055 0.001 (0) +[13C](4) 6.523e-05 + H[13C]O3- 5.261e-05 4.813e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.574e-32 - [14C]H4 1.574e-32 1.576e-32 -31.803 -31.802 0.001 (0) -[14C](4) 1.953e-18 - H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0) - [14C]O2 3.282e-19 3.288e-19 -18.484 -18.483 0.001 (0) - CaH[14C]O3+ 3.331e-20 3.056e-20 -19.477 -19.515 -0.037 (0) - H[14C][18O]O2- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) - H[14C]O[18O]O- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) - H[14C]O2[18O]- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) - Ca[14C]O3 1.826e-21 1.829e-21 -20.738 -20.738 0.001 (0) - [14C]O[18O] 1.365e-21 1.367e-21 -20.865 -20.864 0.001 (0) - [14C]O3-2 9.368e-22 6.562e-22 -21.028 -21.183 -0.155 (0) - CaH[14C]O2[18O]+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) - CaH[14C][18O]O2+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) - CaH[14C]O[18O]O+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) - Ca[14C]O2[18O] 1.093e-23 1.095e-23 -22.961 -22.961 0.001 (0) - H[14C]O[18O]2- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) - H[14C][18O]2O- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) - H[14C][18O]O[18O]- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) - [14C]O2[18O]-2 5.607e-24 3.928e-24 -23.251 -23.406 -0.155 (0) + H[13C][18O]O2- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.592e-08 4.600e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.870e-32 + [14C]H4 2.870e-32 2.874e-32 -31.542 -31.541 0.001 (0) +[14C](4) 2.141e-18 + H[14C]O3- 1.729e-18 1.582e-18 -17.762 -17.801 -0.039 (0) + [14C]O2 3.599e-19 3.605e-19 -18.444 -18.443 0.001 (0) + CaH[14C]O3+ 3.652e-20 3.350e-20 -19.437 -19.475 -0.037 (0) + H[14C][18O]O2- 3.451e-21 3.157e-21 -20.462 -20.501 -0.039 (0) + H[14C]O2[18O]- 3.451e-21 3.157e-21 -20.462 -20.501 -0.039 (0) + H[14C]O[18O]O- 3.451e-21 3.157e-21 -20.462 -20.501 -0.039 (0) + Ca[14C]O3 2.002e-21 2.005e-21 -20.699 -20.698 0.001 (0) + [14C]O[18O] 1.496e-21 1.499e-21 -20.825 -20.824 0.001 (0) + [14C]O3-2 1.027e-21 7.195e-22 -20.988 -21.143 -0.155 (0) + CaH[14C]O[18O]O+ 7.287e-23 6.684e-23 -22.137 -22.175 -0.037 (0) + CaH[14C]O2[18O]+ 7.287e-23 6.684e-23 -22.137 -22.175 -0.037 (0) + CaH[14C][18O]O2+ 7.287e-23 6.684e-23 -22.137 -22.175 -0.037 (0) + Ca[14C]O2[18O] 1.198e-23 1.200e-23 -22.921 -22.921 0.001 (0) + H[14C]O[18O]2- 6.885e-24 6.299e-24 -23.162 -23.201 -0.039 (0) + H[14C][18O]O[18O]- 6.885e-24 6.299e-24 -23.162 -23.201 -0.039 (0) + H[14C][18O]2O- 6.885e-24 6.299e-24 -23.162 -23.201 -0.039 (0) + [14C]O2[18O]-2 6.147e-24 4.307e-24 -23.211 -23.366 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.626 -69.625 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.627 -72.626 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.736 -69.736 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.737 -72.737 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.42 -18.28 -2.86 [13C]H4 + [13C]H4(g) -15.19 -18.05 -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) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -28.94 -31.80 -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) -70.34 -72.63 -2.29 [18O]2 + [14C][18O]2(g) -22.34 -23.84 -1.50 [14C][18O]2 + [14C]H4(g) -28.68 -31.54 -2.86 [14C]H4 + [14C]O2(g) -16.97 -18.44 -1.47 [14C]O2 + [14C]O[18O](g) -19.36 -21.14 -1.79 [14C]O[18O] + [18O]2(g) -70.45 -72.74 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.54 -15.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.69 -9.99 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.48 -7.29 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.38 -12.69 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.50 -15.35 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.65 -9.95 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.46 -16.32 -2.86 CH4 + CH4(g) -13.24 -16.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.43 -12.58 -3.15 H2 + H2(g) -9.37 -12.52 -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) -64.33 -67.23 -2.89 O2 - O[18O](g) -67.03 -69.93 -2.89 O[18O] + O2(g) -64.44 -67.34 -2.89 O2 + O[18O](g) -67.14 -70.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27211,6 +27588,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 105. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27256,36 +27639,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.52e-19 1.52e-19 3.05e-16 - Ca[14C]O2[18O](s) 9.39e-22 9.39e-22 1.88e-18 - Ca[14C]O[18O]2(s) 1.93e-24 1.93e-24 3.85e-21 - Ca[14C][18O]3(s) 1.32e-27 3.18e-28 2.64e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 + Ca[14C]O3(s) 1.67e-19 1.67e-19 3.34e-16 + Ca[14C]O2[18O](s) 1.03e-21 1.03e-21 2.06e-18 + Ca[14C]O[18O]2(s) 2.11e-24 2.11e-24 4.22e-21 + Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9825 permil - R(13C) 1.11646e-02 -1.3935 permil - R(14C) 3.08053e-16 0.026197 pmc - R(18O) H2O(l) 1.99521e-03 -4.984 permil + R(18O) 1.99521e-03 -4.9828 permil + R(13C) 1.11693e-02 -0.97916 permil + R(14C) 3.37739e-16 0.028722 pmc + R(18O) H2O(l) 1.99521e-03 -4.9843 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(13C) CO2(aq) 1.10847e-02 -8.5401 permil - R(14C) CO2(aq) 3.03656e-16 0.025824 pmc + R(13C) CO2(aq) 1.10893e-02 -8.1287 permil + R(14C) CO2(aq) 3.32919e-16 0.028312 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99521e-03 -4.984 permil - R(13C) HCO3- 1.11812e-02 0.085435 permil - R(14C) HCO3- 3.08963e-16 0.026275 pmc - R(18O) CO3-2 1.99521e-03 -4.984 permil - R(13C) CO3-2 1.11651e-02 -1.3498 permil - R(14C) CO3-2 3.08077e-16 0.026199 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5401 permil - R(14C) CH4(aq) 3.03656e-16 0.025824 pmc - R(18O) Calcite 2.05265e-03 23.663 permil - R(13C) Calcite 1.12033e-02 2.0663 permil - R(14C) Calcite 3.10188e-16 0.026379 pmc + R(18O) HCO3- 1.99521e-03 -4.9843 permil + R(13C) HCO3- 1.11858e-02 0.50043 permil + R(14C) HCO3- 3.38737e-16 0.028807 pmc + R(18O) CO3-2 1.99521e-03 -4.9843 permil + R(13C) CO3-2 1.11697e-02 -0.93538 permil + R(14C) CO3-2 3.37765e-16 0.028724 pmc + R(13C) CH4(aq) 1.10893e-02 -8.1287 permil + R(14C) CH4(aq) 3.32919e-16 0.028312 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12080e-02 2.4821 permil + R(14C) Calcite 3.40080e-16 0.028921 pmc --------------------------------Isotope Alphas--------------------------------- @@ -27296,14 +27679,14 @@ 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 -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 -1.7328e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.63e-09 0 Alpha 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 -5.3291e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-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 @@ -27314,23 +27697,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.799e-18 1.794e-18 + [13C] 6.523e-05 6.504e-05 + [14C] 1.972e-18 1.967e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.272 Adjusted to redox equilibrium + pe = -2.293 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.478e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 32 (133 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27342,14 +27725,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.613e-17 - CH4 4.613e-17 4.620e-17 -16.336 -16.335 0.001 (0) +C(-4) 6.812e-17 + CH4 6.812e-17 6.823e-17 -16.167 -16.166 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -27358,9 +27741,9 @@ C(4) 5.840e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27370,100 +27753,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.099e-08 6.109e-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) 5.233e-13 - H2 2.617e-13 2.621e-13 -12.582 -12.582 0.001 (0) +H(0) 5.769e-13 + H2 2.884e-13 2.889e-13 -12.540 -12.539 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.219 -67.219 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.618 -69.618 0.001 (0) -[13C](-4) 5.113e-19 - [13C]H4 5.113e-19 5.122e-19 -18.291 -18.291 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.304 -67.303 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.703 -69.702 0.001 (0) +[13C](-4) 7.554e-19 + [13C]H4 7.554e-19 7.566e-19 -18.122 -18.121 0.001 (0) +[13C](4) 6.523e-05 + H[13C]O3- 5.261e-05 4.813e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.401e-32 - [14C]H4 1.401e-32 1.403e-32 -31.854 -31.853 0.001 (0) -[14C](4) 1.799e-18 - H[14C]O3- 1.453e-18 1.329e-18 -17.838 -17.876 -0.039 (0) - [14C]O2 3.024e-19 3.029e-19 -18.519 -18.519 0.001 (0) - CaH[14C]O3+ 3.069e-20 2.815e-20 -19.513 -19.551 -0.037 (0) - H[14C][18O]O2- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) - H[14C]O[18O]O- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) - H[14C]O2[18O]- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) - Ca[14C]O3 1.682e-21 1.685e-21 -20.774 -20.773 0.001 (0) - [14C]O[18O] 1.257e-21 1.259e-21 -20.901 -20.900 0.001 (0) - [14C]O3-2 8.630e-22 6.045e-22 -21.064 -21.219 -0.155 (0) - CaH[14C]O2[18O]+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) - CaH[14C][18O]O2+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) - CaH[14C]O[18O]O+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) - Ca[14C]O2[18O] 1.007e-23 1.009e-23 -22.997 -22.996 0.001 (0) - H[14C][18O]2O- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) - H[14C][18O]O[18O]- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) - H[14C]O[18O]2- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) - [14C]O2[18O]-2 5.165e-24 3.619e-24 -23.287 -23.441 -0.155 (0) + H[13C]O2[18O]- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.592e-08 4.599e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.268e-32 + [14C]H4 2.268e-32 2.271e-32 -31.644 -31.644 0.001 (0) +[14C](4) 1.972e-18 + H[14C]O3- 1.593e-18 1.458e-18 -17.798 -17.836 -0.039 (0) + [14C]O2 3.315e-19 3.321e-19 -18.479 -18.479 0.001 (0) + CaH[14C]O3+ 3.364e-20 3.086e-20 -19.473 -19.511 -0.037 (0) + H[14C][18O]O2- 3.179e-21 2.908e-21 -20.498 -20.536 -0.039 (0) + H[14C]O2[18O]- 3.179e-21 2.908e-21 -20.498 -20.536 -0.039 (0) + H[14C]O[18O]O- 3.179e-21 2.908e-21 -20.498 -20.536 -0.039 (0) + Ca[14C]O3 1.844e-21 1.847e-21 -20.734 -20.733 0.001 (0) + [14C]O[18O] 1.379e-21 1.381e-21 -20.861 -20.860 0.001 (0) + [14C]O3-2 9.461e-22 6.628e-22 -21.024 -21.179 -0.155 (0) + CaH[14C]O[18O]O+ 6.713e-23 6.158e-23 -22.173 -22.211 -0.037 (0) + CaH[14C]O2[18O]+ 6.713e-23 6.158e-23 -22.173 -22.211 -0.037 (0) + CaH[14C][18O]O2+ 6.713e-23 6.158e-23 -22.173 -22.211 -0.037 (0) + Ca[14C]O2[18O] 1.104e-23 1.106e-23 -22.957 -22.956 0.001 (0) + H[14C][18O]O[18O]- 6.342e-24 5.802e-24 -23.198 -23.236 -0.039 (0) + H[14C][18O]2O- 6.342e-24 5.802e-24 -23.198 -23.236 -0.039 (0) + H[14C]O[18O]2- 6.342e-24 5.802e-24 -23.198 -23.236 -0.039 (0) + [14C]O2[18O]-2 5.663e-24 3.967e-24 -23.247 -23.402 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.618 -69.618 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.619 -72.619 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.703 -69.702 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.704 -72.703 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.43 -18.29 -2.86 [13C]H4 + [13C]H4(g) -15.26 -18.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.99 -31.85 -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) -70.33 -72.62 -2.29 [18O]2 + [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 + [14C]H4(g) -28.78 -31.64 -2.86 [14C]H4 + [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 + [14C]O[18O](g) -19.39 -21.18 -1.79 [14C]O[18O] + [18O]2(g) -70.41 -72.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.58 -15.42 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.73 -10.02 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.52 -7.32 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.54 -15.38 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.69 -9.98 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.48 -7.28 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.37 -12.68 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.48 -16.34 -2.86 CH4 + CH4(g) -13.31 -16.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.43 -12.58 -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) -64.33 -67.22 -2.89 O2 - O[18O](g) -67.03 -69.92 -2.89 O[18O] + O2(g) -64.41 -67.30 -2.89 O2 + O[18O](g) -67.11 -70.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27532,36 +27915,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 - Ca[14C]O3(s) 1.40e-19 1.40e-19 2.81e-16 - Ca[14C]O2[18O](s) 8.65e-22 8.65e-22 1.73e-18 - Ca[14C]O[18O]2(s) 1.78e-24 1.77e-24 3.55e-21 - Ca[14C][18O]3(s) 1.21e-27 2.14e-28 2.43e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 + Ca[14C]O3(s) 1.54e-19 1.54e-19 3.08e-16 + Ca[14C]O2[18O](s) 9.48e-22 9.48e-22 1.90e-18 + Ca[14C]O[18O]2(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9824 permil - R(13C) 1.11646e-02 -1.3931 permil - R(14C) 2.83787e-16 0.024134 pmc - R(18O) H2O(l) 1.99521e-03 -4.9839 permil - R(18O) OH- 1.92124e-03 -41.871 permil + R(18O) 1.99521e-03 -4.9827 permil + R(13C) 1.11689e-02 -1.0113 permil + R(14C) 3.11135e-16 0.02646 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) 1.10847e-02 -8.5397 permil - R(14C) CO2(aq) 2.79737e-16 0.023789 pmc + R(13C) CO2(aq) 1.10890e-02 -8.1606 permil + R(14C) CO2(aq) 3.06694e-16 0.026082 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99521e-03 -4.9839 permil - R(13C) HCO3- 1.11812e-02 0.085877 permil - R(14C) HCO3- 2.84625e-16 0.024205 pmc - R(18O) CO3-2 1.99521e-03 -4.9839 permil - R(13C) CO3-2 1.11651e-02 -1.3493 permil - R(14C) CO3-2 2.83809e-16 0.024136 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5397 permil - R(14C) CH4(aq) 2.79737e-16 0.023789 pmc - R(18O) Calcite 2.05265e-03 23.663 permil - R(13C) Calcite 1.12033e-02 2.0667 permil - R(14C) Calcite 2.85754e-16 0.024301 pmc + R(18O) HCO3- 1.99521e-03 -4.9842 permil + R(13C) HCO3- 1.11854e-02 0.46829 permil + R(14C) HCO3- 3.12054e-16 0.026538 pmc + R(18O) CO3-2 1.99521e-03 -4.9842 permil + R(13C) CO3-2 1.11694e-02 -0.96747 permil + R(14C) CO3-2 3.11159e-16 0.026462 pmc + R(13C) CH4(aq) 1.10890e-02 -8.1606 permil + R(14C) CH4(aq) 3.06694e-16 0.026082 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12076e-02 2.4499 permil + R(14C) Calcite 3.13287e-16 0.026643 pmc --------------------------------Isotope Alphas--------------------------------- @@ -27572,17 +27955,17 @@ 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 -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 -1.7356e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6069e-09 0 Alpha 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 -6.9944e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.5321e-11 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 +Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 -----------------------------Solution composition------------------------------ @@ -27590,23 +27973,23 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.520e-05 6.501e-05 - [14C] 1.657e-18 1.652e-18 + [13C] 6.522e-05 6.503e-05 + [14C] 1.817e-18 1.812e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.274 Adjusted to redox equilibrium + pe = -2.302 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.561e-13 + Electrical balance (eq) = 3.478e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Iterations = 74 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27618,15 +28001,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.810e-17 - CH4 4.810e-17 4.818e-17 -16.318 -16.317 0.001 (0) +C(-4) 8.031e-17 + CH4 8.031e-17 8.045e-17 -16.095 -16.094 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -27634,9 +28017,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27646,100 +28029,100 @@ Ca 2.451e-03 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + Ca[13C]O3 6.099e-08 6.109e-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) 5.288e-13 - H2 2.644e-13 2.648e-13 -12.578 -12.577 0.001 (0) +H(0) 6.011e-13 + H2 3.006e-13 3.011e-13 -12.522 -12.521 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.228 -67.228 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.627 -69.627 0.001 (0) -[13C](-4) 5.332e-19 - [13C]H4 5.332e-19 5.341e-19 -18.273 -18.272 0.001 (0) -[13C](4) 6.520e-05 - H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.340 -67.339 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.739 -69.738 0.001 (0) +[13C](-4) 8.906e-19 + [13C]H4 8.906e-19 8.921e-19 -18.050 -18.050 0.001 (0) +[13C](4) 6.522e-05 + H[13C]O3- 5.261e-05 4.813e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.346e-32 - [14C]H4 1.346e-32 1.348e-32 -31.871 -31.870 0.001 (0) -[14C](4) 1.657e-18 - H[14C]O3- 1.339e-18 1.225e-18 -17.873 -17.912 -0.039 (0) - [14C]O2 2.786e-19 2.790e-19 -18.555 -18.554 0.001 (0) - CaH[14C]O3+ 2.827e-20 2.593e-20 -19.549 -19.586 -0.037 (0) - H[14C][18O]O2- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) - H[14C]O[18O]O- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) - H[14C]O2[18O]- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) - Ca[14C]O3 1.550e-21 1.552e-21 -20.810 -20.809 0.001 (0) - [14C]O[18O] 1.158e-21 1.160e-21 -20.936 -20.935 0.001 (0) - [14C]O3-2 7.950e-22 5.569e-22 -21.100 -21.254 -0.155 (0) - CaH[14C]O2[18O]+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) - CaH[14C][18O]O2+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) - CaH[14C]O[18O]O+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) - Ca[14C]O2[18O] 9.276e-24 9.291e-24 -23.033 -23.032 0.001 (0) - H[14C][18O]O[18O]- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) - H[14C]O[18O]2- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) - H[14C][18O]2O- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) - [14C]O2[18O]-2 4.758e-24 3.334e-24 -23.323 -23.477 -0.155 (0) + H[13C]O[18O]O- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.592e-08 4.599e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.463e-32 + [14C]H4 2.463e-32 2.467e-32 -31.608 -31.608 0.001 (0) +[14C](4) 1.817e-18 + H[14C]O3- 1.468e-18 1.343e-18 -17.833 -17.872 -0.039 (0) + [14C]O2 3.054e-19 3.059e-19 -18.515 -18.514 0.001 (0) + CaH[14C]O3+ 3.099e-20 2.843e-20 -19.509 -19.546 -0.037 (0) + H[14C][18O]O2- 2.928e-21 2.679e-21 -20.533 -20.572 -0.039 (0) + H[14C]O2[18O]- 2.928e-21 2.679e-21 -20.533 -20.572 -0.039 (0) + H[14C]O[18O]O- 2.928e-21 2.679e-21 -20.533 -20.572 -0.039 (0) + Ca[14C]O3 1.699e-21 1.702e-21 -20.770 -20.769 0.001 (0) + [14C]O[18O] 1.270e-21 1.272e-21 -20.896 -20.895 0.001 (0) + [14C]O3-2 8.716e-22 6.106e-22 -21.060 -21.214 -0.155 (0) + CaH[14C]O[18O]O+ 6.184e-23 5.673e-23 -22.209 -22.246 -0.037 (0) + CaH[14C]O2[18O]+ 6.184e-23 5.673e-23 -22.209 -22.246 -0.037 (0) + CaH[14C][18O]O2+ 6.184e-23 5.673e-23 -22.209 -22.246 -0.037 (0) + Ca[14C]O2[18O] 1.017e-23 1.019e-23 -22.993 -22.992 0.001 (0) + H[14C][18O]2O- 5.843e-24 5.345e-24 -23.233 -23.272 -0.039 (0) + H[14C]O[18O]2- 5.843e-24 5.345e-24 -23.233 -23.272 -0.039 (0) + H[14C][18O]O[18O]- 5.843e-24 5.345e-24 -23.233 -23.272 -0.039 (0) + [14C]O2[18O]-2 5.217e-24 3.655e-24 -23.283 -23.437 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.627 -69.627 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.628 -72.628 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.739 -69.738 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.740 -72.739 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.41 -18.27 -2.86 [13C]H4 + [13C]H4(g) -15.19 -18.05 -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) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -29.01 -31.87 -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) -70.34 -72.63 -2.29 [18O]2 + [14C][18O]2(g) -22.41 -23.91 -1.50 [14C][18O]2 + [14C]H4(g) -28.75 -31.61 -2.86 [14C]H4 + [14C]O2(g) -17.05 -18.51 -1.47 [14C]O2 + [14C]O[18O](g) -19.43 -21.21 -1.79 [14C]O[18O] + [18O]2(g) -70.45 -72.74 -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] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.61 -15.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.76 -10.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.55 -7.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.45 -12.76 7.69 Ca[14C]O[18O]2 + Ca[14C][18O]3(s) -23.57 -15.42 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.72 -10.02 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.51 -7.32 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.46 -16.32 -2.86 CH4 + CH4(g) -13.23 -16.09 -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) -9.43 -12.58 -3.15 H2 + H2(g) -9.37 -12.52 -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) -64.34 -67.23 -2.89 O2 - O[18O](g) -67.04 -69.93 -2.89 O[18O] + O2(g) -64.45 -67.34 -2.89 O2 + O[18O](g) -67.15 -70.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28736,7 +29119,7 @@ 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 -2.2734e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-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 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 @@ -28811,12 +29194,12 @@ Ca 2.006e-03 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) 1.092e-39 - H2 5.458e-40 5.465e-40 -39.263 -39.262 0.001 (0) + H2 5.458e-40 5.466e-40 -39.263 -39.262 0.001 (0) O(0) 2.787e-14 O2 1.388e-14 1.390e-14 -13.858 -13.857 0.001 (0) - O[18O] 5.539e-17 5.547e-17 -16.257 -16.256 0.001 (0) + O[18O] 5.539e-17 5.546e-17 -16.257 -16.256 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.863 -124.863 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.863 -124.862 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) @@ -28837,7 +29220,7 @@ O(0) 2.787e-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 -135.032 -135.031 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.031 -135.031 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) @@ -28867,8 +29250,8 @@ O(0) 2.787e-14 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) 5.550e-17 - O[18O] 5.539e-17 5.547e-17 -16.257 -16.256 0.001 (0) - [18O]2 5.526e-20 5.533e-20 -19.258 -19.257 0.001 (0) + O[18O] 5.539e-17 5.546e-17 -16.257 -16.256 0.001 (0) + [18O]2 5.525e-20 5.533e-20 -19.258 -19.257 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -28910,6 +29293,12 @@ O(0) 2.787e-14 Reaction step 5. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -28995,10 +29384,10 @@ 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 -2.2434e-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 -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 -1.7156e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6328e-09 0 Alpha 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 @@ -29027,7 +29416,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 46 + Iterations = 102 (203 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29040,7 +29429,7 @@ 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 -122.295 -122.295 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.294 -122.294 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) @@ -29069,13 +29458,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.694e-39 - H2 8.470e-40 8.484e-40 -39.072 -39.071 0.001 (0) -O(0) 1.156e-14 - O2 5.758e-15 5.768e-15 -14.240 -14.239 0.001 (0) - O[18O] 2.298e-17 2.301e-17 -16.639 -16.638 0.001 (0) +H(0) 1.695e-39 + H2 8.475e-40 8.489e-40 -39.072 -39.071 0.001 (0) +O(0) 1.155e-14 + O2 5.753e-15 5.762e-15 -14.240 -14.239 0.001 (0) + O[18O] 2.295e-17 2.299e-17 -16.639 -16.638 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.256 -124.255 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.255 -124.254 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) @@ -29095,7 +29484,7 @@ O(0) 1.156e-14 H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.463 -134.463 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.463 -134.462 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) @@ -29123,16 +29512,16 @@ O(0) 1.156e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.302e-17 - O[18O] 2.298e-17 2.301e-17 -16.639 -16.638 0.001 (0) - [18O]2 2.292e-20 2.296e-20 -19.640 -19.639 0.001 (0) +[18O](0) 2.300e-17 + O[18O] 2.295e-17 2.299e-17 -16.639 -16.638 0.001 (0) + [18O]2 2.290e-20 2.294e-20 -19.640 -19.639 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) -121.40 -124.26 -2.86 [13C]H4 + [13C]H4(g) -121.39 -124.25 -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) -19.07 -20.57 -1.50 [14C][18O]2 @@ -29228,6 +29617,7 @@ Calcite 5.56e-04 R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9969 permil R(13C) CO2(aq) 1.09593e-02 -19.759 permil R(14C) CO2(aq) 6.25925e-13 53.23 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -29237,8 +29627,6 @@ Calcite 5.56e-04 R(18O) CO3-2 1.99518e-03 -4.9969 permil R(13C) CO3-2 1.10388e-02 -12.65 permil R(14C) CO3-2 6.35036e-13 54.005 pmc - R(13C) CH4(aq) 1.09593e-02 -19.759 permil - R(14C) CH4(aq) 6.25925e-13 53.23 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10765e-02 -9.2726 permil R(14C) Calcite 6.39388e-13 54.375 pmc @@ -29251,15 +29639,14 @@ 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 -2.2541e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-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 -1.6278e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6117e-09 0 Alpha 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 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 @@ -29277,7 +29664,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.215 Adjusted to redox equilibrium + pe = 10.754 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -29286,7 +29673,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 4 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29298,8 +29685,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.620e-25 - CH4 1.620e-25 1.623e-25 -24.790 -24.790 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.543 -120.542 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) @@ -29328,13 +29715,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.028e-15 - H2 2.014e-15 2.018e-15 -14.696 -14.695 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.992 -62.991 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.391 -65.390 0.001 (0) -[13C](-4) 1.775e-27 - [13C]H4 1.775e-27 1.778e-27 -26.751 -26.750 0.001 (0) +H(0) 4.645e-39 + H2 2.322e-39 2.326e-39 -38.634 -38.633 0.001 (0) +O(0) 1.538e-15 + O2 7.659e-16 7.672e-16 -15.116 -15.115 0.001 (0) + O[18O] 3.056e-18 3.061e-18 -17.515 -17.514 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.503 -122.503 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) @@ -29353,8 +29740,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 1.014e-37 - [14C]H4 1.014e-37 1.016e-37 -36.994 -36.993 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -132.747 -132.746 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) @@ -29382,23 +29769,23 @@ 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 -65.391 -65.390 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.392 -68.391 0.001 (0) +[18O](0) 3.062e-18 + O[18O] 3.056e-18 3.061e-18 -17.515 -17.514 0.001 (0) + [18O]2 3.049e-21 3.054e-21 -20.516 -20.515 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) -23.89 -26.75 -2.86 [13C]H4 + [13C]H4(g) -119.64 -122.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -34.13 -36.99 -2.86 [14C]H4 + [14C]H4(g) -129.89 -132.75 -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) -66.10 -68.39 -2.29 [18O]2 + [18O]2(g) -18.22 -20.52 -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] @@ -29412,14 +29799,14 @@ 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) -21.93 -24.79 -2.86 CH4 + CH4(g) -117.68 -120.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.55 -14.70 -3.15 H2 + H2(g) -35.48 -38.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.10 -62.99 -2.89 O2 - O[18O](g) -62.80 -65.69 -2.89 O[18O] + O2(g) -12.22 -15.12 -2.89 O2 + O[18O](g) -14.92 -17.82 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29509,12 +29896,12 @@ 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 -2.265e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2671e-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 -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 -1.7408e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6585e-09 0 Alpha 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 @@ -29534,7 +29921,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.078 Adjusted to redox equilibrium + pe = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -29543,7 +29930,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 3 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29556,7 +29943,7 @@ 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 -123.138 -123.137 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.088 -126.087 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) @@ -29585,13 +29972,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.043e-39 - H2 5.214e-40 5.223e-40 -39.283 -39.282 0.001 (0) -O(0) 3.051e-14 - O2 1.520e-14 1.522e-14 -13.818 -13.818 0.001 (0) - O[18O] 6.063e-17 6.073e-17 -16.217 -16.217 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.020 -40.020 0.001 (0) +O(0) 9.106e-13 + O2 4.535e-13 4.542e-13 -12.343 -12.343 0.001 (0) + O[18O] 1.810e-15 1.813e-15 -14.742 -14.742 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.098 -125.097 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.048 -128.047 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) @@ -29611,7 +29998,7 @@ O(0) 3.051e-14 H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.374 -135.374 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.324 -138.323 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) @@ -29639,23 +30026,23 @@ O(0) 3.051e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.076e-17 - O[18O] 6.063e-17 6.073e-17 -16.217 -16.217 0.001 (0) - [18O]2 6.049e-20 6.059e-20 -19.218 -19.218 0.001 (0) +[18O](0) 1.813e-15 + O[18O] 1.810e-15 1.813e-15 -14.742 -14.742 0.001 (0) + [18O]2 1.805e-18 1.808e-18 -17.743 -17.743 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) -122.24 -125.10 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -132.51 -135.37 -2.86 [14C]H4 + [14C]H4(g) -135.46 -138.32 -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) -16.93 -19.22 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29669,14 +30056,14 @@ O(0) 3.051e-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) -120.28 -123.14 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.13 -39.28 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.93 -13.82 -2.89 O2 - O[18O](g) -13.63 -16.52 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29766,12 +30153,12 @@ 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 -2.2514e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-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 -1.7787e-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 @@ -29791,7 +30178,7 @@ 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 = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -29813,7 +30200,7 @@ 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 -126.087 -126.087 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) @@ -29842,13 +30229,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.070e-39 - H2 5.352e-40 5.361e-40 -39.272 -39.271 0.001 (0) -O(0) 2.896e-14 - O2 1.442e-14 1.445e-14 -13.841 -13.840 0.001 (0) - O[18O] 5.756e-17 5.766e-17 -16.240 -16.239 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.020 -40.019 0.001 (0) +O(0) 9.101e-13 + O2 4.532e-13 4.540e-13 -12.344 -12.343 0.001 (0) + O[18O] 1.809e-15 1.812e-15 -14.743 -14.742 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.052 -125.052 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.047 -128.046 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) @@ -29868,7 +30255,7 @@ O(0) 2.896e-14 H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.359 -135.359 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.354 -138.353 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) @@ -29896,23 +30283,23 @@ 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) 5.768e-17 - O[18O] 5.756e-17 5.766e-17 -16.240 -16.239 0.001 (0) - [18O]2 5.742e-20 5.752e-20 -19.241 -19.240 0.001 (0) +[18O](0) 1.812e-15 + O[18O] 1.809e-15 1.812e-15 -14.743 -14.742 0.001 (0) + [18O]2 1.804e-18 1.807e-18 -17.744 -17.743 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) -122.19 -125.05 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -132.50 -135.36 -2.86 [14C]H4 + [14C]H4(g) -135.49 -138.35 -2.86 [14C]H4 [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] - [18O]2(g) -16.95 -19.24 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29926,14 +30313,14 @@ 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) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.12 -39.27 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.95 -13.84 -2.89 O2 - O[18O](g) -13.65 -16.54 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30023,12 +30410,12 @@ 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 -2.2464e-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 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.657e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7782e-09 0 Alpha 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 @@ -30048,7 +30435,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.096 Adjusted to redox equilibrium + pe = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -30070,7 +30457,7 @@ 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 -123.276 -123.275 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.094 -126.093 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) @@ -30099,13 +30486,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.632e-40 - H2 4.816e-40 4.824e-40 -39.317 -39.317 0.001 (0) -O(0) 3.577e-14 - O2 1.781e-14 1.784e-14 -13.749 -13.749 0.001 (0) - O[18O] 7.108e-17 7.120e-17 -16.148 -16.148 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.022 -40.021 0.001 (0) +O(0) 9.169e-13 + O2 4.566e-13 4.574e-13 -12.340 -12.340 0.001 (0) + O[18O] 1.822e-15 1.825e-15 -14.739 -14.739 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.235 -125.235 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.053 -128.052 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) @@ -30125,7 +30512,7 @@ O(0) 3.577e-14 H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.571 -135.570 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.389 -138.388 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) @@ -30153,23 +30540,23 @@ O(0) 3.577e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.122e-17 - O[18O] 7.108e-17 7.120e-17 -16.148 -16.148 0.001 (0) - [18O]2 7.091e-20 7.102e-20 -19.149 -19.149 0.001 (0) +[18O](0) 1.826e-15 + O[18O] 1.822e-15 1.825e-15 -14.739 -14.739 0.001 (0) + [18O]2 1.818e-18 1.821e-18 -17.740 -17.740 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) -122.37 -125.23 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -132.71 -135.57 -2.86 [14C]H4 + [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] - [18O]2(g) -16.86 -19.15 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30183,14 +30570,14 @@ O(0) 3.577e-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) -120.42 -123.28 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.17 -39.32 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.86 -13.75 -2.89 O2 - O[18O](g) -13.56 -16.45 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30264,7 +30651,7 @@ Calcite 2.56e-03 R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9963 permil R(13C) HCO3- 1.10847e-02 -8.5432 permil - R(14C) HCO3- 4.85304e-13 41.271 pmc + R(14C) HCO3- 4.85305e-13 41.271 pmc R(18O) CO3-2 1.99518e-03 -4.9963 permil R(13C) CO3-2 1.10688e-02 -9.966 permil R(14C) CO3-2 4.83913e-13 41.153 pmc @@ -30280,12 +30667,12 @@ 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 -2.253e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -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 -1.6019e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6535e-09 0 Alpha 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 @@ -30305,7 +30692,7 @@ 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 = 11.451 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -30327,7 +30714,7 @@ 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 -123.820 -123.820 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.116 -126.116 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 +30743,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.042e-40 - H2 3.521e-40 3.527e-40 -39.453 -39.453 0.001 (0) -O(0) 6.692e-14 - O2 3.333e-14 3.338e-14 -13.477 -13.476 0.001 (0) - O[18O] 1.330e-16 1.332e-16 -15.876 -15.875 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.027 -40.027 0.001 (0) +O(0) 9.409e-13 + O2 4.686e-13 4.694e-13 -12.329 -12.328 0.001 (0) + O[18O] 1.870e-15 1.873e-15 -14.728 -14.727 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.779 -125.779 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.075 -128.075 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) @@ -30382,7 +30769,7 @@ O(0) 6.692e-14 H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.142 -136.141 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.438 -138.437 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) @@ -30410,23 +30797,23 @@ O(0) 6.692e-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) 1.333e-16 - O[18O] 1.330e-16 1.332e-16 -15.876 -15.875 0.001 (0) - [18O]2 1.327e-19 1.329e-19 -18.877 -18.876 0.001 (0) +[18O](0) 1.874e-15 + O[18O] 1.870e-15 1.873e-15 -14.728 -14.727 0.001 (0) + [18O]2 1.865e-18 1.868e-18 -17.729 -17.729 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) -122.92 -125.78 -2.86 [13C]H4 + [13C]H4(g) -125.21 -128.07 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -133.28 -136.14 -2.86 [14C]H4 + [14C]H4(g) -135.58 -138.44 -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) -16.59 -18.88 -2.29 [18O]2 + [18O]2(g) -15.44 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30440,14 +30827,14 @@ O(0) 6.692e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.96 -123.82 -2.86 CH4 + CH4(g) -123.26 -126.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.58 -13.48 -2.89 O2 - O[18O](g) -13.28 -16.18 -2.89 O[18O] + O2(g) -9.44 -12.33 -2.89 O2 + O[18O](g) -12.14 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30537,12 +30924,12 @@ 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 -2.273e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2745e-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 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 -1.6321e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.618e-09 0 Alpha 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 @@ -30562,7 +30949,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.130 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -30571,7 +30958,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 8 + Iterations = 3 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30584,7 +30971,7 @@ 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 -123.556 -123.555 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.107 -126.106 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) @@ -30613,13 +31000,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.201e-40 - H2 4.100e-40 4.107e-40 -39.387 -39.386 0.001 (0) -O(0) 4.934e-14 - O2 2.457e-14 2.461e-14 -13.610 -13.609 0.001 (0) - O[18O] 9.805e-17 9.821e-17 -16.009 -16.008 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.025 -40.024 0.001 (0) +O(0) 9.304e-13 + O2 4.633e-13 4.641e-13 -12.334 -12.333 0.001 (0) + O[18O] 1.849e-15 1.852e-15 -14.733 -14.732 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.514 -125.514 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.065 -128.065 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) @@ -30639,7 +31026,7 @@ O(0) 4.934e-14 H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.902 -135.901 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.453 -138.452 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) @@ -30667,23 +31054,23 @@ O(0) 4.934e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.825e-17 - O[18O] 9.805e-17 9.821e-17 -16.009 -16.008 0.001 (0) - [18O]2 9.781e-20 9.798e-20 -19.010 -19.009 0.001 (0) +[18O](0) 1.853e-15 + O[18O] 1.849e-15 1.852e-15 -14.733 -14.732 0.001 (0) + [18O]2 1.844e-18 1.847e-18 -17.734 -17.733 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) -122.65 -125.51 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -133.04 -135.90 -2.86 [14C]H4 + [14C]H4(g) -135.59 -138.45 -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) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -15.44 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30697,14 +31084,14 @@ O(0) 4.934e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.69 -123.55 -2.86 CH4 + CH4(g) -123.25 -126.11 -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) -36.24 -39.39 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.61 -2.89 O2 - O[18O](g) -13.42 -16.31 -2.89 O[18O] + O2(g) -9.44 -12.33 -2.89 O2 + O[18O](g) -12.14 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30774,14 +31161,14 @@ Calcite 3.56e-03 R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9961 permil R(13C) CO2(aq) 1.09992e-02 -16.186 permil - R(14C) CO2(aq) 4.26250e-13 36.249 pmc + R(14C) CO2(aq) 4.26251e-13 36.249 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9961 permil R(13C) HCO3- 1.10949e-02 -7.627 permil R(14C) HCO3- 4.33699e-13 36.883 pmc R(18O) CO3-2 1.99518e-03 -4.9961 permil R(13C) CO3-2 1.10790e-02 -9.0512 permil - R(14C) CO3-2 4.32455e-13 36.777 pmc + R(14C) CO3-2 4.32456e-13 36.777 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11169e-02 -5.6615 permil R(14C) Calcite 4.35419e-13 37.029 pmc @@ -30794,12 +31181,12 @@ 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 -2.278e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2797e-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 -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 -1.7092e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7613e-09 0 Alpha 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 @@ -30819,7 +31206,7 @@ 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 = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -30828,7 +31215,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 8 + Iterations = 3 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30841,7 +31228,7 @@ 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 -123.012 -123.011 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.085 -126.084 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) @@ -30870,13 +31257,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.121e-39 - H2 5.606e-40 5.616e-40 -39.251 -39.251 0.001 (0) -O(0) 2.639e-14 - O2 1.314e-14 1.317e-14 -13.881 -13.881 0.001 (0) - O[18O] 5.245e-17 5.254e-17 -16.280 -16.280 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.019 -40.019 0.001 (0) +O(0) 9.074e-13 + O2 4.519e-13 4.526e-13 -12.345 -12.344 0.001 (0) + O[18O] 1.803e-15 1.806e-15 -14.744 -14.743 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.971 -124.970 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.043 -128.043 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) @@ -30896,7 +31283,7 @@ O(0) 2.639e-14 H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.383 -135.382 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.455 -138.454 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) @@ -30924,23 +31311,23 @@ O(0) 2.639e-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) 5.256e-17 - O[18O] 5.245e-17 5.254e-17 -16.280 -16.280 0.001 (0) - [18O]2 5.232e-20 5.241e-20 -19.281 -19.281 0.001 (0) +[18O](0) 1.807e-15 + O[18O] 1.803e-15 1.806e-15 -14.744 -14.743 0.001 (0) + [18O]2 1.799e-18 1.802e-18 -17.745 -17.744 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) -125.18 -128.04 -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) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -132.52 -135.38 -2.86 [14C]H4 + [14C]H4(g) -135.59 -138.45 -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) -16.99 -19.28 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30954,14 +31341,14 @@ O(0) 2.639e-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) -123.22 -126.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.10 -39.25 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.99 -13.88 -2.89 O2 - O[18O](g) -13.69 -16.58 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31051,12 +31438,12 @@ 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 -2.2339e-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 -4.3299e-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 -1.692e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31076,7 +31463,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.107 Adjusted to redox equilibrium + pe = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -31098,7 +31485,7 @@ 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 -123.369 -123.369 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.091 -126.090 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) @@ -31127,13 +31514,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.129e-40 - H2 4.565e-40 4.572e-40 -39.341 -39.340 0.001 (0) -O(0) 3.981e-14 - O2 1.983e-14 1.986e-14 -13.703 -13.702 0.001 (0) - O[18O] 7.912e-17 7.925e-17 -16.102 -16.101 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.021 -40.020 0.001 (0) +O(0) 9.138e-13 + O2 4.551e-13 4.558e-13 -12.342 -12.341 0.001 (0) + O[18O] 1.816e-15 1.819e-15 -14.741 -14.740 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.328 -125.327 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.049 -128.049 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) @@ -31153,7 +31540,7 @@ O(0) 3.981e-14 H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.762 -135.761 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.484 -138.483 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) @@ -31181,23 +31568,23 @@ O(0) 3.981e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.928e-17 - O[18O] 7.912e-17 7.925e-17 -16.102 -16.101 0.001 (0) - [18O]2 7.893e-20 7.906e-20 -19.103 -19.102 0.001 (0) +[18O](0) 1.819e-15 + O[18O] 1.816e-15 1.819e-15 -14.741 -14.740 0.001 (0) + [18O]2 1.811e-18 1.814e-18 -17.742 -17.741 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.47 -125.33 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -132.90 -135.76 -2.86 [14C]H4 + [14C]H4(g) -135.62 -138.48 -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) -16.81 -19.10 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31211,14 +31598,14 @@ O(0) 3.981e-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) -120.51 -123.37 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.81 -13.70 -2.89 O2 - O[18O](g) -13.51 -16.40 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31308,12 +31695,12 @@ 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 -2.2391e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2414e-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 -3.8858e-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 -1.7087e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6266e-09 0 Alpha 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 @@ -31333,7 +31720,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.975 Adjusted to redox equilibrium + pe = 11.443 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -31355,7 +31742,7 @@ 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 -122.308 -122.307 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.057 -126.056 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) @@ -31384,13 +31771,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.682e-39 - H2 8.410e-40 8.423e-40 -39.075 -39.075 0.001 (0) -O(0) 1.173e-14 - O2 5.842e-15 5.851e-15 -14.233 -14.233 0.001 (0) - O[18O] 2.331e-17 2.335e-17 -16.632 -16.632 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.012 -40.012 0.001 (0) +O(0) 8.785e-13 + O2 4.375e-13 4.382e-13 -12.359 -12.358 0.001 (0) + O[18O] 1.746e-15 1.749e-15 -14.758 -14.757 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.266 -124.265 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.015 -128.014 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) @@ -31410,7 +31797,7 @@ O(0) 1.173e-14 H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.722 -134.721 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.471 -138.470 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) @@ -31438,23 +31825,23 @@ O(0) 1.173e-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) 2.336e-17 - O[18O] 2.331e-17 2.335e-17 -16.632 -16.632 0.001 (0) - [18O]2 2.325e-20 2.329e-20 -19.633 -19.633 0.001 (0) +[18O](0) 1.749e-15 + O[18O] 1.746e-15 1.749e-15 -14.758 -14.757 0.001 (0) + [18O]2 1.742e-18 1.744e-18 -17.759 -17.758 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) -121.41 -124.27 -2.86 [13C]H4 + [13C]H4(g) -125.15 -128.01 -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) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -131.86 -134.72 -2.86 [14C]H4 + [14C]H4(g) -135.61 -138.47 -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) -17.34 -19.63 -2.29 [18O]2 + [18O]2(g) -15.47 -17.76 -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] @@ -31468,14 +31855,14 @@ O(0) 1.173e-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) -119.45 -122.31 -2.86 CH4 + CH4(g) -123.20 -126.06 -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) -35.92 -39.07 -3.15 H2 + H2(g) -36.86 -40.01 -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) -11.34 -14.23 -2.89 O2 - O[18O](g) -14.04 -16.93 -2.89 O[18O] + O2(g) -9.47 -12.36 -2.89 O2 + O[18O](g) -12.17 -15.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31565,12 +31952,12 @@ 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 -2.2647e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.268e-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 -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 -1.5116e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4964e-09 0 Alpha 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 @@ -31590,7 +31977,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.961 Adjusted to redox equilibrium + pe = 11.443 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -31612,7 +31999,7 @@ 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 -122.196 -122.196 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.055 -126.055 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) @@ -31641,13 +32028,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.793e-39 - H2 8.966e-40 8.981e-40 -39.047 -39.047 0.001 (0) -O(0) 1.032e-14 - O2 5.139e-15 5.148e-15 -14.289 -14.288 0.001 (0) - O[18O] 2.051e-17 2.054e-17 -16.688 -16.687 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.012 -40.011 0.001 (0) +O(0) 8.772e-13 + O2 4.369e-13 4.376e-13 -12.360 -12.359 0.001 (0) + O[18O] 1.743e-15 1.746e-15 -14.759 -14.758 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.155 -124.154 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.014 -128.013 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) @@ -31667,7 +32054,7 @@ O(0) 1.032e-14 H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.631 -134.630 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.490 -138.489 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) @@ -31695,23 +32082,23 @@ O(0) 1.032e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.055e-17 - O[18O] 2.051e-17 2.054e-17 -16.688 -16.687 0.001 (0) - [18O]2 2.046e-20 2.049e-20 -19.689 -19.688 0.001 (0) +[18O](0) 1.747e-15 + O[18O] 1.743e-15 1.746e-15 -14.759 -14.758 0.001 (0) + [18O]2 1.739e-18 1.742e-18 -17.760 -17.759 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) -121.29 -124.15 -2.86 [13C]H4 + [13C]H4(g) -125.15 -128.01 -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) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -131.77 -134.63 -2.86 [14C]H4 + [14C]H4(g) -135.63 -138.49 -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) -17.40 -19.69 -2.29 [18O]2 + [18O]2(g) -15.47 -17.76 -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] @@ -31725,14 +32112,14 @@ O(0) 1.032e-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) -119.34 -122.20 -2.86 CH4 + CH4(g) -123.19 -126.05 -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) -35.90 -39.05 -3.15 H2 + H2(g) -36.86 -40.01 -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) -11.40 -14.29 -2.89 O2 - O[18O](g) -14.10 -16.99 -2.89 O[18O] + O2(g) -9.47 -12.36 -2.89 O2 + O[18O](g) -12.17 -15.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31822,12 +32209,12 @@ 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 -2.2455e-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 -3.2196e-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 -1.7585e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6765e-09 0 Alpha 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 @@ -31847,7 +32234,7 @@ 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 = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -31856,7 +32243,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 + Iterations = 3 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31869,7 +32256,7 @@ 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 -123.299 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.088 -126.087 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) @@ -31898,13 +32285,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.501e-40 - H2 4.750e-40 4.758e-40 -39.323 -39.323 0.001 (0) -O(0) 3.676e-14 - O2 1.831e-14 1.834e-14 -13.737 -13.737 0.001 (0) - O[18O] 7.306e-17 7.318e-17 -16.136 -16.136 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.020 -40.020 0.001 (0) +O(0) 9.108e-13 + O2 4.536e-13 4.543e-13 -12.343 -12.343 0.001 (0) + O[18O] 1.810e-15 1.813e-15 -14.742 -14.742 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.258 -125.257 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.046 -128.045 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) @@ -31924,7 +32311,7 @@ O(0) 3.676e-14 H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.754 -135.753 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.542 -138.541 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) @@ -31952,23 +32339,23 @@ O(0) 3.676e-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) 7.320e-17 - O[18O] 7.306e-17 7.318e-17 -16.136 -16.136 0.001 (0) - [18O]2 7.288e-20 7.300e-20 -19.137 -19.137 0.001 (0) +[18O](0) 1.814e-15 + O[18O] 1.810e-15 1.813e-15 -14.742 -14.742 0.001 (0) + [18O]2 1.806e-18 1.809e-18 -17.743 -17.743 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) -122.40 -125.26 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -132.89 -135.75 -2.86 [14C]H4 + [14C]H4(g) -135.68 -138.54 -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) -16.85 -19.14 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31982,14 +32369,14 @@ O(0) 3.676e-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) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.17 -39.32 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.84 -13.74 -2.89 O2 - O[18O](g) -13.54 -16.44 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32079,12 +32466,12 @@ 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 -2.2466e-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 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7404e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7258e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32104,7 +32491,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.157 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -32126,7 +32513,7 @@ 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 -123.764 -123.763 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.106 -126.105 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) @@ -32155,13 +32542,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.273e-40 - H2 3.636e-40 3.642e-40 -39.439 -39.439 0.001 (0) -O(0) 6.273e-14 - O2 3.124e-14 3.129e-14 -13.505 -13.505 0.001 (0) - O[18O] 1.247e-16 1.249e-16 -15.904 -15.904 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.025 -40.024 0.001 (0) +O(0) 9.297e-13 + O2 4.630e-13 4.637e-13 -12.334 -12.334 0.001 (0) + O[18O] 1.847e-15 1.851e-15 -14.733 -14.733 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.722 -125.721 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.064 -128.063 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) @@ -32181,7 +32568,7 @@ O(0) 6.273e-14 H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.237 -136.236 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.579 -138.578 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) @@ -32209,23 +32596,23 @@ O(0) 6.273e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.249e-16 - O[18O] 1.247e-16 1.249e-16 -15.904 -15.904 0.001 (0) - [18O]2 1.244e-19 1.246e-19 -18.905 -18.905 0.001 (0) +[18O](0) 1.851e-15 + O[18O] 1.847e-15 1.851e-15 -14.733 -14.733 0.001 (0) + [18O]2 1.843e-18 1.846e-18 -17.734 -17.734 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) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -133.38 -136.24 -2.86 [14C]H4 + [14C]H4(g) -135.72 -138.58 -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) -16.61 -18.90 -2.29 [18O]2 + [18O]2(g) -15.44 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32239,14 +32626,14 @@ O(0) 6.273e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.90 -123.76 -2.86 CH4 + CH4(g) -123.25 -126.11 -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) -36.29 -39.44 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.61 -13.50 -2.89 O2 - O[18O](g) -13.31 -16.20 -2.89 O[18O] + O2(g) -9.44 -12.33 -2.89 O2 + O[18O](g) -12.14 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32336,12 +32723,12 @@ Calcite 6.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2711e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2401e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-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 -1.7143e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6316e-09 0 Alpha 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 @@ -32361,7 +32748,7 @@ 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 = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -32383,7 +32770,7 @@ 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 -126.098 -126.098 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) @@ -32412,13 +32799,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.324e-40 - H2 3.662e-40 3.668e-40 -39.436 -39.436 0.001 (0) -O(0) 6.186e-14 - O2 3.080e-14 3.086e-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) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.023 -40.022 0.001 (0) +O(0) 9.217e-13 + O2 4.590e-13 4.598e-13 -12.338 -12.337 0.001 (0) + O[18O] 1.832e-15 1.835e-15 -14.737 -14.736 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.710 -125.709 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.056 -128.056 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) @@ -32438,7 +32825,7 @@ O(0) 6.186e-14 H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.243 -136.242 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.589 -138.588 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) @@ -32466,23 +32853,23 @@ O(0) 6.186e-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) 1.232e-16 - O[18O] 1.229e-16 1.231e-16 -15.910 -15.910 0.001 (0) - [18O]2 1.226e-19 1.228e-19 -18.911 -18.911 0.001 (0) +[18O](0) 1.835e-15 + O[18O] 1.832e-15 1.835e-15 -14.737 -14.736 0.001 (0) + [18O]2 1.827e-18 1.830e-18 -17.738 -17.737 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.85 -125.71 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -133.38 -136.24 -2.86 [14C]H4 + [14C]H4(g) -135.73 -138.59 -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) -16.62 -18.91 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32496,14 +32883,14 @@ O(0) 6.186e-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) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.29 -39.44 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.62 -13.51 -2.89 O2 - O[18O](g) -13.32 -16.21 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32567,7 +32954,7 @@ Calcite 7.06e-03 R(18O) 1.99519e-03 -4.9936 permil R(13C) 1.11019e-02 -7.0076 permil - R(14C) 3.15136e-13 26.8 pmc + R(14C) 3.15137e-13 26.8 pmc R(18O) H2O(l) 1.99518e-03 -4.9951 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil @@ -32593,12 +32980,12 @@ 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 -2.253e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-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 -1.6473e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7006e-09 0 Alpha 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 @@ -32618,14 +33005,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.216 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32640,7 +33027,7 @@ 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 -124.242 -124.241 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.141 -126.141 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 9.975e-04 -3.002 -3.001 0.001 (0) @@ -32669,13 +33056,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.524e-40 - H2 2.762e-40 2.766e-40 -39.559 -39.558 0.001 (0) -O(0) 1.087e-13 - O2 5.416e-14 5.425e-14 -13.266 -13.266 0.001 (0) - O[18O] 2.161e-16 2.165e-16 -15.665 -15.665 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.034 -40.033 0.001 (0) +O(0) 9.686e-13 + O2 4.824e-13 4.832e-13 -12.317 -12.316 0.001 (0) + O[18O] 1.925e-15 1.928e-15 -14.716 -14.715 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.200 -126.199 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.099 -128.099 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) @@ -32695,7 +33082,7 @@ O(0) 1.087e-13 H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.750 -136.749 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.649 -138.649 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) @@ -32723,23 +33110,23 @@ O(0) 1.087e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.165e-16 - O[18O] 2.161e-16 2.165e-16 -15.665 -15.665 0.001 (0) - [18O]2 2.156e-19 2.159e-19 -18.666 -18.666 0.001 (0) +[18O](0) 1.929e-15 + O[18O] 1.925e-15 1.928e-15 -14.716 -14.715 0.001 (0) + [18O]2 1.920e-18 1.923e-18 -17.717 -17.716 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -133.89 -136.75 -2.86 [14C]H4 + [14C]H4(g) -135.79 -138.65 -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) -16.38 -18.67 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32753,14 +33140,14 @@ O(0) 1.087e-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) -121.38 -124.24 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.27 -2.89 O2 - O[18O](g) -13.07 -15.97 -2.89 O[18O] + O2(g) -9.42 -12.32 -2.89 O2 + O[18O](g) -12.12 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32850,12 +33237,12 @@ 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 -2.2586e-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 -4.774e-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 -1.6224e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6768e-09 0 Alpha 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 @@ -32875,14 +33262,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.231 Adjusted to redox equilibrium + pe = 11.456 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32897,7 +33284,7 @@ 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 -124.363 -124.362 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.156 -126.155 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) @@ -32926,13 +33313,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.152e-40 - H2 2.576e-40 2.580e-40 -39.589 -39.588 0.001 (0) -O(0) 1.250e-13 - O2 6.225e-14 6.236e-14 -13.206 -13.205 0.001 (0) - O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.037 -40.037 0.001 (0) +O(0) 9.849e-13 + O2 4.905e-13 4.913e-13 -12.309 -12.309 0.001 (0) + O[18O] 1.957e-15 1.960e-15 -14.708 -14.708 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.321 -126.320 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.114 -128.113 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) @@ -32952,7 +33339,7 @@ O(0) 1.250e-13 H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.887 -136.887 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.680 -138.680 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) @@ -32980,23 +33367,23 @@ O(0) 1.250e-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) 2.489e-16 - O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) - [18O]2 2.478e-19 2.482e-19 -18.606 -18.605 0.001 (0) +[18O](0) 1.961e-15 + O[18O] 1.957e-15 1.960e-15 -14.708 -14.708 0.001 (0) + [18O]2 1.953e-18 1.956e-18 -17.709 -17.709 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]H4(g) -125.25 -128.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]H4(g) -135.82 -138.68 -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) -16.31 -18.61 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33010,14 +33397,14 @@ O(0) 1.250e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 + CH4(g) -123.30 -126.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.21 -2.89 O2 - O[18O](g) -13.01 -15.91 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33091,7 +33478,7 @@ Calcite 8.06e-03 R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9948 permil R(13C) HCO3- 1.11228e-02 -5.1328 permil - R(14C) HCO3- 2.93335e-13 24.946 pmc + R(14C) HCO3- 2.93336e-13 24.946 pmc R(18O) CO3-2 1.99518e-03 -4.9948 permil R(13C) CO3-2 1.11069e-02 -6.5605 permil R(14C) CO3-2 2.92494e-13 24.874 pmc @@ -33107,12 +33494,12 @@ 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 -2.2573e-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 -3.6637e-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 -1.6432e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7665e-09 0 Alpha 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 @@ -33132,16 +33519,16 @@ 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 = 11.455 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 3 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33154,7 +33541,7 @@ 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 -124.280 -124.279 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.152 -126.152 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) @@ -33183,13 +33570,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.405e-40 - H2 2.702e-40 2.707e-40 -39.568 -39.568 0.001 (0) -O(0) 1.136e-13 - O2 5.658e-14 5.667e-14 -13.247 -13.247 0.001 (0) - O[18O] 2.258e-16 2.261e-16 -15.646 -15.646 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.036 -40.036 0.001 (0) +O(0) 9.807e-13 + O2 4.884e-13 4.892e-13 -12.311 -12.310 0.001 (0) + O[18O] 1.949e-15 1.952e-15 -14.710 -14.709 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.238 -126.237 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.110 -128.109 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) @@ -33209,7 +33596,7 @@ O(0) 1.136e-13 H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.820 -136.819 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.692 -138.692 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) @@ -33237,23 +33624,23 @@ O(0) 1.136e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.262e-16 - O[18O] 2.258e-16 2.261e-16 -15.646 -15.646 0.001 (0) - [18O]2 2.252e-19 2.256e-19 -18.647 -18.647 0.001 (0) +[18O](0) 1.953e-15 + O[18O] 1.949e-15 1.952e-15 -14.710 -14.709 0.001 (0) + [18O]2 1.944e-18 1.947e-18 -17.711 -17.711 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.38 -126.24 -2.86 [13C]H4 + [13C]H4(g) -125.25 -128.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 + [14C]H4(g) -135.83 -138.69 -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) -16.36 -18.65 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33267,14 +33654,14 @@ O(0) 1.136e-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) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.42 -39.57 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.35 -13.25 -2.89 O2 - O[18O](g) -13.05 -15.95 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33364,12 +33751,12 @@ 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 -2.2484e-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 -6.3283e-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 -1.5257e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5802e-09 0 Alpha 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 @@ -33389,14 +33776,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.236 Adjusted to redox equilibrium + pe = 11.457 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33411,7 +33798,7 @@ 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 -124.398 -124.398 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.167 -126.166 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) @@ -33440,13 +33827,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.048e-40 - H2 2.524e-40 2.528e-40 -39.598 -39.597 0.001 (0) -O(0) 1.302e-13 - O2 6.484e-14 6.495e-14 -13.188 -13.187 0.001 (0) - O[18O] 2.587e-16 2.592e-16 -15.587 -15.586 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.040 -40.039 0.001 (0) +O(0) 9.973e-13 + O2 4.967e-13 4.975e-13 -12.304 -12.303 0.001 (0) + O[18O] 1.982e-15 1.985e-15 -14.703 -14.702 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.356 -126.355 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.124 -128.124 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) @@ -33466,7 +33853,7 @@ O(0) 1.302e-13 H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.954 -136.953 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.722 -138.722 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) @@ -33494,23 +33881,23 @@ O(0) 1.302e-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) 2.592e-16 - O[18O] 2.587e-16 2.592e-16 -15.587 -15.586 0.001 (0) - [18O]2 2.581e-19 2.585e-19 -18.588 -18.587 0.001 (0) +[18O](0) 1.986e-15 + O[18O] 1.982e-15 1.985e-15 -14.703 -14.702 0.001 (0) + [18O]2 1.977e-18 1.980e-18 -17.704 -17.703 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) -123.50 -126.36 -2.86 [13C]H4 + [13C]H4(g) -125.26 -128.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 + [14C]H4(g) -135.86 -138.72 -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) -16.30 -18.59 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33524,14 +33911,14 @@ O(0) 1.302e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.54 -124.40 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.30 -13.19 -2.89 O2 - O[18O](g) -13.00 -15.89 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33621,12 +34008,12 @@ 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 -2.2659e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2704e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-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 -1.5985e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5872e-09 0 Alpha 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 @@ -33646,7 +34033,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.251 Adjusted to redox equilibrium + pe = 11.459 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -33668,7 +34055,7 @@ 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 -124.516 -124.516 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.183 -126.183 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 9.975e-04 -3.002 -3.001 0.001 (0) @@ -33697,13 +34084,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.717e-40 - H2 2.358e-40 2.362e-40 -39.627 -39.627 0.001 (0) -O(0) 1.491e-13 - O2 7.427e-14 7.439e-14 -13.129 -13.128 0.001 (0) - O[18O] 2.964e-16 2.969e-16 -15.528 -15.527 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.044 -40.043 0.001 (0) +O(0) 1.016e-12 + O2 5.061e-13 5.069e-13 -12.296 -12.295 0.001 (0) + O[18O] 2.020e-15 2.023e-15 -14.695 -14.694 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.474 -126.473 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.141 -128.140 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) @@ -33723,7 +34110,7 @@ O(0) 1.491e-13 H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.087 -137.086 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.754 -138.753 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) @@ -33751,23 +34138,23 @@ O(0) 1.491e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.970e-16 - O[18O] 2.964e-16 2.969e-16 -15.528 -15.527 0.001 (0) - [18O]2 2.957e-19 2.961e-19 -18.529 -18.528 0.001 (0) +[18O](0) 2.024e-15 + O[18O] 2.020e-15 2.023e-15 -14.695 -14.694 0.001 (0) + [18O]2 2.015e-18 2.018e-18 -17.696 -17.695 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) -123.61 -126.47 -2.86 [13C]H4 + [13C]H4(g) -125.28 -128.14 -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) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 + [14C]H4(g) -135.89 -138.75 -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) -16.24 -18.53 -2.29 [18O]2 + [18O]2(g) -15.40 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33781,14 +34168,14 @@ O(0) 1.491e-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) -121.66 -124.52 -2.86 CH4 + CH4(g) -123.32 -126.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.48 -39.63 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.24 -13.13 -2.89 O2 - O[18O](g) -12.94 -15.83 -2.89 O[18O] + O2(g) -9.40 -12.30 -2.89 O2 + O[18O](g) -12.10 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33878,12 +34265,12 @@ 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 -2.2455e-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 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5998e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6559e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33903,7 +34290,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.242 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -33912,7 +34299,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 3 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33925,7 +34312,7 @@ 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 -124.450 -124.449 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.174 -126.173 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) @@ -33954,13 +34341,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.902e-40 - H2 2.451e-40 2.455e-40 -39.611 -39.610 0.001 (0) -O(0) 1.381e-13 - O2 6.878e-14 6.890e-14 -13.163 -13.162 0.001 (0) - O[18O] 2.745e-16 2.749e-16 -15.562 -15.561 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) +O(0) 1.005e-12 + O2 5.007e-13 5.015e-13 -12.300 -12.300 0.001 (0) + O[18O] 1.998e-15 2.001e-15 -14.699 -14.699 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.407 -126.406 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.131 -128.130 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) @@ -33980,7 +34367,7 @@ O(0) 1.381e-13 H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.034 -137.034 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.758 -138.758 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) @@ -34008,23 +34395,23 @@ O(0) 1.381e-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) 2.750e-16 - O[18O] 2.745e-16 2.749e-16 -15.562 -15.561 0.001 (0) - [18O]2 2.738e-19 2.743e-19 -18.563 -18.562 0.001 (0) +[18O](0) 2.002e-15 + O[18O] 1.998e-15 2.001e-15 -14.699 -14.699 0.001 (0) + [18O]2 1.993e-18 1.996e-18 -17.700 -17.700 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) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 + [14C]H4(g) -135.90 -138.76 -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) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34038,14 +34425,14 @@ O(0) 1.381e-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) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34135,12 +34522,12 @@ 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 -2.253e-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 -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 -1.7331e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7889e-09 0 Alpha 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 @@ -34160,7 +34547,7 @@ 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 = 11.460 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -34182,7 +34569,7 @@ 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 -124.546 -124.545 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.194 -126.193 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) @@ -34211,13 +34598,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.638e-40 - H2 2.319e-40 2.323e-40 -39.635 -39.634 0.001 (0) -O(0) 1.543e-13 - O2 7.682e-14 7.695e-14 -13.115 -13.114 0.001 (0) - O[18O] 3.066e-16 3.071e-16 -15.513 -15.513 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.047 -40.046 0.001 (0) +O(0) 1.029e-12 + O2 5.122e-13 5.131e-13 -12.291 -12.290 0.001 (0) + O[18O] 2.044e-15 2.047e-15 -14.690 -14.689 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.503 -126.502 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.151 -128.150 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) @@ -34237,7 +34624,7 @@ O(0) 1.543e-13 H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.144 -137.144 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.792 -138.791 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) @@ -34265,23 +34652,23 @@ O(0) 1.543e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.072e-16 - O[18O] 3.066e-16 3.071e-16 -15.513 -15.513 0.001 (0) - [18O]2 3.058e-19 3.063e-19 -18.515 -18.514 0.001 (0) +[18O](0) 2.048e-15 + O[18O] 2.044e-15 2.047e-15 -14.690 -14.689 0.001 (0) + [18O]2 2.039e-18 2.042e-18 -17.691 -17.690 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) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 + [14C]H4(g) -135.93 -138.79 -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) -16.22 -18.51 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34295,14 +34682,14 @@ O(0) 1.543e-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) -121.69 -124.55 -2.86 CH4 + CH4(g) -123.33 -126.19 -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) -36.48 -39.63 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.22 -13.11 -2.89 O2 - O[18O](g) -12.92 -15.81 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34392,12 +34779,12 @@ 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 -2.2575e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2636e-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 -1.7764e-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 -1.6248e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6137e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34417,14 +34804,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.250 Adjusted to redox equilibrium + pe = 11.460 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34439,7 +34826,7 @@ 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 -124.512 -124.511 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.189 -126.188 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) @@ -34468,13 +34855,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.730e-40 - H2 2.365e-40 2.369e-40 -39.626 -39.625 0.001 (0) -O(0) 1.483e-13 - O2 7.387e-14 7.400e-14 -13.132 -13.131 0.001 (0) - O[18O] 2.948e-16 2.953e-16 -15.530 -15.530 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.045 -40.045 0.001 (0) +O(0) 1.023e-12 + O2 5.093e-13 5.101e-13 -12.293 -12.292 0.001 (0) + O[18O] 2.032e-15 2.036e-15 -14.692 -14.691 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.469 -126.468 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.146 -128.145 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) @@ -34494,7 +34881,7 @@ O(0) 1.483e-13 H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.124 -137.123 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.801 -138.800 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) @@ -34522,23 +34909,23 @@ O(0) 1.483e-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) 2.954e-16 - O[18O] 2.948e-16 2.953e-16 -15.530 -15.530 0.001 (0) - [18O]2 2.941e-19 2.946e-19 -18.532 -18.531 0.001 (0) +[18O](0) 2.036e-15 + O[18O] 2.032e-15 2.036e-15 -14.692 -14.691 0.001 (0) + [18O]2 2.027e-18 2.031e-18 -17.693 -17.692 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) -123.61 -126.47 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -134.26 -137.12 -2.86 [14C]H4 + [14C]H4(g) -135.94 -138.80 -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) -16.24 -18.53 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34552,14 +34939,14 @@ O(0) 1.483e-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) -121.65 -124.51 -2.86 CH4 + CH4(g) -123.33 -126.19 -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) -36.48 -39.63 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.24 -13.13 -2.89 O2 - O[18O](g) -12.94 -15.83 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34623,7 +35010,7 @@ Calcite 1.11e-02 R(18O) 1.99519e-03 -4.9925 permil R(13C) 1.11167e-02 -5.6794 permil - R(14C) 2.40566e-13 20.458 pmc + R(14C) 2.40567e-13 20.458 pmc R(18O) H2O(l) 1.99519e-03 -4.994 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil @@ -34649,12 +35036,12 @@ 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 -2.2582e-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 0 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 -1.6139e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5348e-09 0 Alpha 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 @@ -34674,14 +35061,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.260 Adjusted to redox equilibrium + pe = 11.460 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34696,7 +35083,7 @@ 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 -124.592 -124.591 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.195 -126.194 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) @@ -34725,13 +35112,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.516e-40 - H2 2.258e-40 2.262e-40 -39.646 -39.646 0.001 (0) -O(0) 1.627e-13 - O2 8.103e-14 8.116e-14 -13.091 -13.091 0.001 (0) - O[18O] 3.233e-16 3.239e-16 -15.490 -15.490 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.047 -40.046 0.001 (0) +O(0) 1.030e-12 + O2 5.129e-13 5.138e-13 -12.290 -12.289 0.001 (0) + O[18O] 2.047e-15 2.050e-15 -14.689 -14.688 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.549 -126.548 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.152 -128.151 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) @@ -34751,7 +35138,7 @@ O(0) 1.627e-13 H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.217 -137.216 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.820 -138.819 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) @@ -34779,23 +35166,23 @@ O(0) 1.627e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.240e-16 - O[18O] 3.233e-16 3.239e-16 -15.490 -15.490 0.001 (0) - [18O]2 3.226e-19 3.231e-19 -18.491 -18.491 0.001 (0) +[18O](0) 2.051e-15 + O[18O] 2.047e-15 2.050e-15 -14.689 -14.688 0.001 (0) + [18O]2 2.042e-18 2.045e-18 -17.690 -17.689 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) -123.69 -126.55 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.36 -137.22 -2.86 [14C]H4 + [14C]H4(g) -135.96 -138.82 -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) -16.20 -18.49 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34809,14 +35196,14 @@ O(0) 1.627e-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) -121.73 -124.59 -2.86 CH4 + CH4(g) -123.33 -126.19 -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) -36.50 -39.65 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.20 -13.09 -2.89 O2 - O[18O](g) -12.90 -15.79 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34906,12 +35293,12 @@ 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 -2.2237e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2284e-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 -2.7756e-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 -1.567e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6918e-09 0 Alpha 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 @@ -34931,14 +35318,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.266 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34953,7 +35340,7 @@ 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 -124.642 -124.641 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.197 -126.196 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -34982,13 +35369,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.388e-40 - H2 2.194e-40 2.198e-40 -39.659 -39.658 0.001 (0) -O(0) 1.723e-13 - O2 8.582e-14 8.597e-14 -13.066 -13.066 0.001 (0) - O[18O] 3.425e-16 3.430e-16 -15.465 -15.465 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.048 -40.047 0.001 (0) +O(0) 1.033e-12 + O2 5.142e-13 5.151e-13 -12.289 -12.288 0.001 (0) + O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.599 -126.598 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.154 -128.153 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) @@ -35008,7 +35395,7 @@ O(0) 1.723e-13 H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.280 -137.279 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.835 -138.834 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) @@ -35036,23 +35423,23 @@ O(0) 1.723e-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) 3.432e-16 - O[18O] 3.425e-16 3.430e-16 -15.465 -15.465 0.001 (0) - [18O]2 3.416e-19 3.422e-19 -18.466 -18.466 0.001 (0) +[18O](0) 2.056e-15 + O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) + [18O]2 2.047e-18 2.050e-18 -17.689 -17.688 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.74 -126.60 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -134.42 -137.28 -2.86 [14C]H4 + [14C]H4(g) -135.97 -138.83 -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) -16.18 -18.47 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35066,14 +35453,14 @@ O(0) 1.723e-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) -121.78 -124.64 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.07 -2.89 O2 - O[18O](g) -12.87 -15.77 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35143,7 +35530,7 @@ Calcite 1.21e-02 R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9937 permil R(13C) CO2(aq) 1.10398e-02 -12.558 permil - R(14C) CO2(aq) 2.23888e-13 19.04 pmc + R(14C) CO2(aq) 2.23889e-13 19.04 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9937 permil R(13C) HCO3- 1.11358e-02 -3.967 permil @@ -35163,12 +35550,12 @@ Calcite 1.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-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 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 -1.6972e-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 @@ -35188,14 +35575,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.255 Adjusted to redox equilibrium + pe = 11.459 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35210,7 +35597,7 @@ 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 -124.549 -124.548 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.182 -126.181 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) @@ -35239,13 +35626,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.630e-40 - H2 2.315e-40 2.319e-40 -39.635 -39.635 0.001 (0) -O(0) 1.548e-13 - O2 7.709e-14 7.721e-14 -13.113 -13.112 0.001 (0) - O[18O] 3.076e-16 3.081e-16 -15.512 -15.511 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.044 -40.043 0.001 (0) +O(0) 1.015e-12 + O2 5.054e-13 5.062e-13 -12.296 -12.296 0.001 (0) + O[18O] 2.017e-15 2.020e-15 -14.695 -14.695 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.506 -126.505 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.139 -128.138 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) @@ -35265,7 +35652,7 @@ O(0) 1.548e-13 H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.199 -137.198 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.832 -138.831 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) @@ -35293,23 +35680,23 @@ O(0) 1.548e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.082e-16 - O[18O] 3.076e-16 3.081e-16 -15.512 -15.511 0.001 (0) - [18O]2 3.069e-19 3.074e-19 -18.513 -18.512 0.001 (0) +[18O](0) 2.021e-15 + O[18O] 2.017e-15 2.020e-15 -14.695 -14.695 0.001 (0) + [18O]2 2.012e-18 2.015e-18 -17.696 -17.696 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.65 -126.51 -2.86 [13C]H4 + [13C]H4(g) -125.28 -128.14 -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) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 + [14C]H4(g) -135.97 -138.83 -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) -16.22 -18.51 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35323,14 +35710,14 @@ O(0) 1.548e-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) -121.69 -124.55 -2.86 CH4 + CH4(g) -123.32 -126.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.48 -39.63 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.22 -13.11 -2.89 O2 - O[18O](g) -12.92 -15.81 -2.89 O[18O] + O2(g) -9.40 -12.30 -2.89 O2 + O[18O](g) -12.10 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35420,12 +35807,12 @@ 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 -2.2482e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-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 -1.7256e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6466e-09 0 Alpha 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 @@ -35445,14 +35832,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.230 Adjusted to redox equilibrium + pe = 11.455 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Electrical balance (eq) = 3.536e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35467,7 +35854,7 @@ 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 -124.352 -124.351 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.155 -126.154 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) @@ -35496,13 +35883,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.185e-40 - H2 2.592e-40 2.597e-40 -39.586 -39.586 0.001 (0) -O(0) 1.234e-13 - O2 6.148e-14 6.158e-14 -13.211 -13.211 0.001 (0) - O[18O] 2.453e-16 2.457e-16 -15.610 -15.610 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.037 -40.036 0.001 (0) +O(0) 9.836e-13 + O2 4.898e-13 4.907e-13 -12.310 -12.309 0.001 (0) + O[18O] 1.955e-15 1.958e-15 -14.709 -14.708 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.309 -126.308 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.112 -128.111 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) @@ -35522,7 +35909,7 @@ O(0) 1.234e-13 H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.014 -137.013 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.817 -138.816 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) @@ -35550,23 +35937,23 @@ O(0) 1.234e-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) 2.458e-16 - O[18O] 2.453e-16 2.457e-16 -15.610 -15.610 0.001 (0) - [18O]2 2.447e-19 2.451e-19 -18.611 -18.611 0.001 (0) +[18O](0) 1.959e-15 + O[18O] 1.955e-15 1.958e-15 -14.709 -14.708 0.001 (0) + [18O]2 1.950e-18 1.953e-18 -17.710 -17.709 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.45 -126.31 -2.86 [13C]H4 + [13C]H4(g) -125.25 -128.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -134.15 -137.01 -2.86 [14C]H4 + [14C]H4(g) -135.96 -138.82 -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) -16.32 -18.61 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35580,14 +35967,14 @@ O(0) 1.234e-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) -121.49 -124.35 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.32 -13.21 -2.89 O2 - O[18O](g) -13.02 -15.91 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35677,12 +36064,12 @@ 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 -2.2773e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-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 -4.4409e-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 -1.8372e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7578e-09 0 Alpha 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 @@ -35702,7 +36089,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.228 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -35724,7 +36111,7 @@ 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 -124.334 -124.333 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.146 -126.146 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) @@ -35753,13 +36140,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.239e-40 - H2 2.619e-40 2.624e-40 -39.582 -39.581 0.001 (0) -O(0) 1.209e-13 - O2 6.022e-14 6.032e-14 -13.220 -13.220 0.001 (0) - O[18O] 2.403e-16 2.407e-16 -15.619 -15.619 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) +O(0) 9.740e-13 + O2 4.851e-13 4.858e-13 -12.314 -12.313 0.001 (0) + O[18O] 1.936e-15 1.939e-15 -14.713 -14.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.291 -126.290 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.103 -128.103 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) @@ -35779,7 +36166,7 @@ O(0) 1.209e-13 H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.008 -137.007 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.820 -138.819 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) @@ -35807,23 +36194,23 @@ O(0) 1.209e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.408e-16 - O[18O] 2.403e-16 2.407e-16 -15.619 -15.619 0.001 (0) - [18O]2 2.397e-19 2.401e-19 -18.620 -18.620 0.001 (0) +[18O](0) 1.939e-15 + O[18O] 1.936e-15 1.939e-15 -14.713 -14.712 0.001 (0) + [18O]2 1.931e-18 1.934e-18 -17.714 -17.714 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.15 -137.01 -2.86 [14C]H4 + [14C]H4(g) -135.96 -138.82 -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) -16.33 -18.62 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35837,14 +36224,14 @@ O(0) 1.209e-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) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35934,12 +36321,12 @@ 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 -2.2738e-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 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7102e-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 @@ -35959,7 +36346,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.218 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -35968,7 +36355,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 3 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35981,7 +36368,7 @@ 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 -124.252 -124.251 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.137 -126.136 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) @@ -36010,13 +36397,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.493e-40 - H2 2.746e-40 2.751e-40 -39.561 -39.561 0.001 (0) -O(0) 1.100e-13 - O2 5.478e-14 5.487e-14 -13.261 -13.261 0.001 (0) - O[18O] 2.186e-16 2.189e-16 -15.660 -15.660 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.032 -40.032 0.001 (0) +O(0) 9.631e-13 + O2 4.796e-13 4.804e-13 -12.319 -12.318 0.001 (0) + O[18O] 1.914e-15 1.917e-15 -14.718 -14.717 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.209 -126.208 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.093 -128.093 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) @@ -36036,7 +36423,7 @@ O(0) 1.100e-13 H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.937 -136.936 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.821 -138.821 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) @@ -36064,23 +36451,23 @@ O(0) 1.100e-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) 2.190e-16 - O[18O] 2.186e-16 2.189e-16 -15.660 -15.660 0.001 (0) - [18O]2 2.181e-19 2.184e-19 -18.661 -18.661 0.001 (0) +[18O](0) 1.918e-15 + O[18O] 1.914e-15 1.917e-15 -14.718 -14.717 0.001 (0) + [18O]2 1.909e-18 1.912e-18 -17.719 -17.718 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -134.08 -136.94 -2.86 [14C]H4 + [14C]H4(g) -135.96 -138.82 -2.86 [14C]H4 [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36094,14 +36481,14 @@ O(0) 1.100e-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) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.26 -2.89 O2 - O[18O](g) -13.07 -15.96 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36191,12 +36578,12 @@ 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 -2.2714e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-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 -1.7492e-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 @@ -36216,7 +36603,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.223 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -36238,7 +36625,7 @@ 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 -124.296 -124.295 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.142 -126.141 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 9.975e-04 -3.002 -3.001 0.001 (0) @@ -36267,13 +36654,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.356e-40 - H2 2.678e-40 2.683e-40 -39.572 -39.571 0.001 (0) -O(0) 1.157e-13 - O2 5.760e-14 5.769e-14 -13.240 -13.239 0.001 (0) - O[18O] 2.298e-16 2.302e-16 -15.639 -15.638 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.034 -40.033 0.001 (0) +O(0) 9.687e-13 + O2 4.824e-13 4.832e-13 -12.317 -12.316 0.001 (0) + O[18O] 1.925e-15 1.928e-15 -14.716 -14.715 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.252 -126.252 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.098 -128.098 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) @@ -36293,7 +36680,7 @@ O(0) 1.157e-13 H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.992 -136.991 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.838 -138.837 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) @@ -36321,23 +36708,23 @@ O(0) 1.157e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.303e-16 - O[18O] 2.298e-16 2.302e-16 -15.639 -15.638 0.001 (0) - [18O]2 2.293e-19 2.297e-19 -18.640 -18.639 0.001 (0) +[18O](0) 1.929e-15 + O[18O] 1.925e-15 1.928e-15 -14.716 -14.715 0.001 (0) + [18O]2 1.920e-18 1.924e-18 -17.717 -17.716 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.39 -126.25 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 + [14C]H4(g) -135.98 -138.84 -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) -16.35 -18.64 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36351,14 +36738,14 @@ O(0) 1.157e-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) -121.43 -124.29 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.42 -39.57 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.35 -13.24 -2.89 O2 - O[18O](g) -13.05 -15.94 -2.89 O[18O] + O2(g) -9.42 -12.32 -2.89 O2 + O[18O](g) -12.12 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36448,12 +36835,12 @@ 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 -2.271e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-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 -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 -1.7104e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6986e-09 0 Alpha 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 @@ -36473,7 +36860,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.218 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -36495,7 +36882,7 @@ 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 -124.258 -124.257 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.137 -126.136 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) @@ -36524,13 +36911,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.473e-40 - H2 2.736e-40 2.741e-40 -39.563 -39.562 0.001 (0) -O(0) 1.108e-13 - O2 5.518e-14 5.527e-14 -13.258 -13.258 0.001 (0) - O[18O] 2.202e-16 2.205e-16 -15.657 -15.657 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.033 -40.032 0.001 (0) +O(0) 9.638e-13 + O2 4.800e-13 4.808e-13 -12.319 -12.318 0.001 (0) + O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.215 -126.214 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.094 -128.093 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) @@ -36550,7 +36937,7 @@ O(0) 1.108e-13 H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.965 -136.964 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.844 -138.843 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) @@ -36578,23 +36965,23 @@ O(0) 1.108e-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) 2.206e-16 - O[18O] 2.202e-16 2.205e-16 -15.657 -15.657 0.001 (0) - [18O]2 2.196e-19 2.200e-19 -18.658 -18.658 0.001 (0) +[18O](0) 1.919e-15 + O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) + [18O]2 1.911e-18 1.914e-18 -17.719 -17.718 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 + [14C]H4(g) -135.98 -138.84 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36608,14 +36995,14 @@ O(0) 1.108e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.26 -2.89 O2 - O[18O](g) -13.07 -15.96 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36705,12 +37092,12 @@ 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 -2.2389e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2443e-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 -1.9984e-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 -1.7165e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8415e-09 0 Alpha 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 @@ -36730,7 +37117,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.229 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -36752,7 +37139,7 @@ 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 -124.344 -124.343 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.147 -126.147 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -36781,13 +37168,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.210e-40 - H2 2.605e-40 2.609e-40 -39.584 -39.583 0.001 (0) -O(0) 1.223e-13 - O2 6.089e-14 6.099e-14 -13.215 -13.215 0.001 (0) - O[18O] 2.430e-16 2.434e-16 -15.614 -15.614 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) +O(0) 9.751e-13 + O2 4.856e-13 4.864e-13 -12.314 -12.313 0.001 (0) + O[18O] 1.938e-15 1.941e-15 -14.713 -14.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.301 -126.300 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.104 -128.103 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) @@ -36807,7 +37194,7 @@ O(0) 1.223e-13 H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.061 -137.060 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.865 -138.864 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) @@ -36835,23 +37222,23 @@ O(0) 1.223e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.434e-16 - O[18O] 2.430e-16 2.434e-16 -15.614 -15.614 0.001 (0) - [18O]2 2.424e-19 2.428e-19 -18.616 -18.615 0.001 (0) +[18O](0) 1.942e-15 + O[18O] 1.938e-15 1.941e-15 -14.713 -14.712 0.001 (0) + [18O]2 1.933e-18 1.936e-18 -17.714 -17.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.44 -126.30 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -134.20 -137.06 -2.86 [14C]H4 + [14C]H4(g) -136.00 -138.86 -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) -16.32 -18.61 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36865,14 +37252,14 @@ O(0) 1.223e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.48 -124.34 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.32 -13.21 -2.89 O2 - O[18O](g) -13.02 -15.91 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36962,12 +37349,12 @@ 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 -2.243e-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 -5.6621e-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 -1.5808e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7054e-09 0 Alpha 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 @@ -36987,7 +37374,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.216 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -37009,7 +37396,7 @@ 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 -124.242 -124.241 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.135 -126.135 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) @@ -37038,13 +37425,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.525e-40 - H2 2.763e-40 2.767e-40 -39.559 -39.558 0.001 (0) -O(0) 1.087e-13 - O2 5.413e-14 5.422e-14 -13.267 -13.266 0.001 (0) - O[18O] 2.160e-16 2.163e-16 -15.666 -15.665 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.032 -40.031 0.001 (0) +O(0) 9.618e-13 + O2 4.790e-13 4.798e-13 -12.320 -12.319 0.001 (0) + O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.198 -126.198 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.092 -128.091 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) @@ -37064,7 +37451,7 @@ O(0) 1.087e-13 H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.969 -136.968 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.863 -138.862 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) @@ -37092,23 +37479,23 @@ O(0) 1.087e-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) 2.164e-16 - O[18O] 2.160e-16 2.163e-16 -15.666 -15.665 0.001 (0) - [18O]2 2.155e-19 2.158e-19 -18.667 -18.666 0.001 (0) +[18O](0) 1.915e-15 + O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) + [18O]2 1.907e-18 1.910e-18 -17.720 -17.719 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]H4(g) -136.00 -138.86 -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) -16.38 -18.67 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37122,14 +37509,14 @@ O(0) 1.087e-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) -121.38 -124.24 -2.86 CH4 + CH4(g) -123.27 -126.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.27 -2.89 O2 - O[18O](g) -13.07 -15.97 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37219,12 +37606,12 @@ 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 -2.2514e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-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 -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 -1.5485e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6053e-09 0 Alpha 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 @@ -37244,7 +37631,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.218 Adjusted to redox equilibrium + pe = 11.452 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -37266,7 +37653,7 @@ 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 -124.260 -124.259 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.131 -126.130 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) @@ -37295,13 +37682,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.468e-40 - H2 2.734e-40 2.739e-40 -39.563 -39.562 0.001 (0) -O(0) 1.110e-13 - O2 5.526e-14 5.535e-14 -13.258 -13.257 0.001 (0) - O[18O] 2.205e-16 2.209e-16 -15.657 -15.656 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.031 -40.030 0.001 (0) +O(0) 9.568e-13 + O2 4.765e-13 4.773e-13 -12.322 -12.321 0.001 (0) + O[18O] 1.901e-15 1.905e-15 -14.721 -14.720 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.216 -126.216 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.088 -128.087 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) @@ -37321,7 +37708,7 @@ O(0) 1.110e-13 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.997 -136.996 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.868 -138.868 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) @@ -37349,23 +37736,23 @@ O(0) 1.110e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.210e-16 - O[18O] 2.205e-16 2.209e-16 -15.657 -15.656 0.001 (0) - [18O]2 2.200e-19 2.203e-19 -18.658 -18.657 0.001 (0) +[18O](0) 1.905e-15 + O[18O] 1.901e-15 1.905e-15 -14.721 -14.720 0.001 (0) + [18O]2 1.897e-18 1.900e-18 -17.722 -17.721 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 + [14C]H4(g) -136.01 -138.87 -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) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37379,14 +37766,14 @@ O(0) 1.110e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -123.27 -126.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.36 -13.26 -2.89 O2 - O[18O](g) -13.06 -15.96 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37476,12 +37863,12 @@ 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 -2.2641e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7469e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6693e-09 0 Alpha 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 @@ -37501,7 +37888,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.262 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -37523,7 +37910,7 @@ 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 -124.606 -124.605 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.179 -126.178 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) @@ -37552,13 +37939,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.480e-40 - H2 2.240e-40 2.243e-40 -39.650 -39.649 0.001 (0) -O(0) 1.654e-13 - O2 8.236e-14 8.249e-14 -13.084 -13.084 0.001 (0) - O[18O] 3.286e-16 3.292e-16 -15.483 -15.483 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.043 -40.042 0.001 (0) +O(0) 1.011e-12 + O2 5.037e-13 5.045e-13 -12.298 -12.297 0.001 (0) + O[18O] 2.010e-15 2.013e-15 -14.697 -14.696 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.563 -126.562 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.136 -128.135 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) @@ -37578,7 +37965,7 @@ O(0) 1.654e-13 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.353 -137.353 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.926 -138.926 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) @@ -37606,23 +37993,23 @@ O(0) 1.654e-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) 3.293e-16 - O[18O] 3.286e-16 3.292e-16 -15.483 -15.483 0.001 (0) - [18O]2 3.278e-19 3.284e-19 -18.484 -18.484 0.001 (0) +[18O](0) 2.014e-15 + O[18O] 2.010e-15 2.013e-15 -14.697 -14.696 0.001 (0) + [18O]2 2.005e-18 2.008e-18 -17.698 -17.697 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -134.49 -137.35 -2.86 [14C]H4 + [14C]H4(g) -136.07 -138.93 -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) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37636,14 +38023,14 @@ O(0) 1.654e-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) -121.75 -124.61 -2.86 CH4 + CH4(g) -123.32 -126.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.19 -13.08 -2.89 O2 - O[18O](g) -12.89 -15.78 -2.89 O[18O] + O2(g) -9.40 -12.30 -2.89 O2 + O[18O](g) -12.10 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37713,7 +38100,7 @@ Calcite 1.71e-02 R(18O) H3O+ 2.04132e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9923 permil R(13C) CO2(aq) 1.10496e-02 -11.68 permil - R(14C) CO2(aq) 1.75013e-13 14.884 pmc + R(14C) CO2(aq) 1.75014e-13 14.884 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9923 permil R(13C) HCO3- 1.11457e-02 -3.0819 permil @@ -37733,12 +38120,12 @@ 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 -2.2491e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-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 -7.6605e-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 -1.7089e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7683e-09 0 Alpha 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 @@ -37758,7 +38145,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.272 Adjusted to redox equilibrium + pe = 11.459 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -37780,7 +38167,7 @@ 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 -124.691 -124.690 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.188 -126.187 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) @@ -37809,13 +38196,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.265e-40 - H2 2.133e-40 2.136e-40 -39.671 -39.670 0.001 (0) -O(0) 1.824e-13 - O2 9.083e-14 9.098e-14 -13.042 -13.041 0.001 (0) - O[18O] 3.624e-16 3.630e-16 -15.441 -15.440 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.045 -40.044 0.001 (0) +O(0) 1.021e-12 + O2 5.086e-13 5.095e-13 -12.294 -12.293 0.001 (0) + O[18O] 2.030e-15 2.033e-15 -14.693 -14.692 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.648 -126.647 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.144 -128.143 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) @@ -37835,7 +38222,7 @@ O(0) 1.824e-13 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.448 -137.447 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.944 -138.944 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) @@ -37863,23 +38250,23 @@ O(0) 1.824e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.632e-16 - O[18O] 3.624e-16 3.630e-16 -15.441 -15.440 0.001 (0) - [18O]2 3.616e-19 3.622e-19 -18.442 -18.441 0.001 (0) +[18O](0) 2.034e-15 + O[18O] 2.030e-15 2.033e-15 -14.693 -14.692 0.001 (0) + [18O]2 2.025e-18 2.028e-18 -17.694 -17.693 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.79 -126.65 -2.86 [13C]H4 + [13C]H4(g) -125.28 -128.14 -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) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 + [14C]H4(g) -136.08 -138.94 -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) -16.15 -18.44 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37893,14 +38280,14 @@ O(0) 1.824e-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) -121.83 -124.69 -2.86 CH4 + CH4(g) -123.33 -126.19 -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) -36.52 -39.67 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.15 -13.04 -2.89 O2 - O[18O](g) -12.85 -15.74 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37990,12 +38377,12 @@ 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 -2.2723e-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 -1.9984e-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 -1.7322e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6546e-09 0 Alpha 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 @@ -38015,7 +38402,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.268 Adjusted to redox equilibrium + pe = 11.459 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -38037,7 +38424,7 @@ 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 -124.652 -124.651 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.187 -126.186 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) @@ -38066,13 +38453,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.362e-40 - H2 2.181e-40 2.185e-40 -39.661 -39.661 0.001 (0) -O(0) 1.744e-13 - O2 8.684e-14 8.698e-14 -13.061 -13.061 0.001 (0) - O[18O] 3.465e-16 3.471e-16 -15.460 -15.460 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.045 -40.044 0.001 (0) +O(0) 1.021e-12 + O2 5.082e-13 5.091e-13 -12.294 -12.293 0.001 (0) + O[18O] 2.028e-15 2.031e-15 -14.693 -14.692 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.609 -126.608 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.143 -128.143 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) @@ -38092,7 +38479,7 @@ O(0) 1.744e-13 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.418 -137.418 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.953 -138.952 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) @@ -38120,23 +38507,23 @@ O(0) 1.744e-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) 3.472e-16 - O[18O] 3.465e-16 3.471e-16 -15.460 -15.460 0.001 (0) - [18O]2 3.457e-19 3.463e-19 -18.461 -18.461 0.001 (0) +[18O](0) 2.032e-15 + O[18O] 2.028e-15 2.031e-15 -14.693 -14.692 0.001 (0) + [18O]2 2.023e-18 2.027e-18 -17.694 -17.693 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 + [13C]H4(g) -125.28 -128.14 -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) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.56 -137.42 -2.86 [14C]H4 + [14C]H4(g) -136.09 -138.95 -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) -16.17 -18.46 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38150,14 +38537,14 @@ O(0) 1.744e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 + CH4(g) -123.33 -126.19 -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) -36.51 -39.66 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38247,12 +38634,12 @@ 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 -2.2695e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-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 -1.6609e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5858e-09 0 Alpha 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 @@ -38272,7 +38659,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.289 Adjusted to redox equilibrium + pe = 11.463 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -38294,7 +38681,7 @@ 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 -124.826 -124.825 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.219 -126.219 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) @@ -38323,13 +38710,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.947e-40 - H2 1.973e-40 1.977e-40 -39.705 -39.704 0.001 (0) -O(0) 2.130e-13 - O2 1.061e-13 1.063e-13 -12.974 -12.974 0.001 (0) - O[18O] 4.233e-16 4.240e-16 -15.373 -15.373 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.053 -40.052 0.001 (0) +O(0) 1.059e-12 + O2 5.275e-13 5.284e-13 -12.278 -12.277 0.001 (0) + O[18O] 2.105e-15 2.109e-15 -14.677 -14.676 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.783 -126.782 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.176 -128.175 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) @@ -38349,7 +38736,7 @@ O(0) 2.130e-13 H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.601 -137.601 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.995 -138.994 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) @@ -38377,23 +38764,23 @@ O(0) 2.130e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.241e-16 - O[18O] 4.233e-16 4.240e-16 -15.373 -15.373 0.001 (0) - [18O]2 4.223e-19 4.230e-19 -18.374 -18.374 0.001 (0) +[18O](0) 2.109e-15 + O[18O] 2.105e-15 2.109e-15 -14.677 -14.676 0.001 (0) + [18O]2 2.100e-18 2.103e-18 -17.678 -17.677 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 + [13C]H4(g) -125.32 -128.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -136.13 -138.99 -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) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38407,14 +38794,14 @@ O(0) 2.130e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.97 -124.83 -2.86 CH4 + CH4(g) -123.36 -126.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] + O2(g) -9.38 -12.28 -2.89 O2 + O[18O](g) -12.08 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38504,12 +38891,12 @@ 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 -2.2738e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.275e-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 -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 -1.6813e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5976e-09 0 Alpha 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 @@ -38529,7 +38916,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.283 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -38538,7 +38925,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38551,7 +38938,7 @@ 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 -124.773 -124.772 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.203 -126.202 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) @@ -38580,13 +38967,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.070e-40 - H2 2.035e-40 2.038e-40 -39.691 -39.691 0.001 (0) -O(0) 2.004e-13 - O2 9.978e-14 9.995e-14 -13.001 -13.000 0.001 (0) - O[18O] 3.982e-16 3.988e-16 -15.400 -15.399 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.049 -40.048 0.001 (0) +O(0) 1.040e-12 + O2 5.177e-13 5.185e-13 -12.286 -12.285 0.001 (0) + O[18O] 2.066e-15 2.069e-15 -14.685 -14.684 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.729 -126.729 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.159 -128.159 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) @@ -38606,7 +38993,7 @@ O(0) 2.004e-13 H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.557 -137.557 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.987 -138.987 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) @@ -38634,23 +39021,23 @@ O(0) 2.004e-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) 3.990e-16 - O[18O] 3.982e-16 3.988e-16 -15.400 -15.399 0.001 (0) - [18O]2 3.972e-19 3.979e-19 -18.401 -18.400 0.001 (0) +[18O](0) 2.070e-15 + O[18O] 2.066e-15 2.069e-15 -14.685 -14.684 0.001 (0) + [18O]2 2.061e-18 2.064e-18 -17.686 -17.685 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.87 -126.73 -2.86 [13C]H4 + [13C]H4(g) -125.30 -128.16 -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) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]H4(g) -136.13 -138.99 -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) -16.11 -18.40 -2.29 [18O]2 + [18O]2(g) -15.39 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38664,14 +39051,14 @@ O(0) 2.004e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.91 -124.77 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.11 -13.00 -2.89 O2 - O[18O](g) -12.81 -15.70 -2.89 O[18O] + O2(g) -9.39 -12.29 -2.89 O2 + O[18O](g) -12.09 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38761,12 +39148,12 @@ 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 -2.2469e-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 -1.5543e-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 -1.5842e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.705e-09 0 Alpha 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 @@ -38786,14 +39173,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.288 Adjusted to redox equilibrium + pe = 11.462 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.534e-13 + Electrical balance (eq) = 3.535e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -38808,7 +39195,7 @@ 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 -124.819 -124.818 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.211 -126.210 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) @@ -38837,13 +39224,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.963e-40 - H2 1.981e-40 1.985e-40 -39.703 -39.702 0.001 (0) -O(0) 2.113e-13 - O2 1.052e-13 1.054e-13 -12.978 -12.977 0.001 (0) - O[18O] 4.200e-16 4.207e-16 -15.377 -15.376 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.051 -40.050 0.001 (0) +O(0) 1.050e-12 + O2 5.227e-13 5.235e-13 -12.282 -12.281 0.001 (0) + O[18O] 2.086e-15 2.089e-15 -14.681 -14.680 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.776 -126.775 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.168 -128.167 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) @@ -38863,7 +39250,7 @@ O(0) 2.113e-13 H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.612 -137.612 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.004 -139.004 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) @@ -38891,23 +39278,23 @@ O(0) 2.113e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.208e-16 - O[18O] 4.200e-16 4.207e-16 -15.377 -15.376 0.001 (0) - [18O]2 4.190e-19 4.197e-19 -18.378 -18.377 0.001 (0) +[18O](0) 2.090e-15 + O[18O] 2.086e-15 2.089e-15 -14.681 -14.680 0.001 (0) + [18O]2 2.081e-18 2.084e-18 -17.682 -17.681 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 + [13C]H4(g) -125.31 -128.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.75 -137.61 -2.86 [14C]H4 + [14C]H4(g) -136.14 -139.00 -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) -16.09 -18.38 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38921,14 +39308,14 @@ O(0) 2.113e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.96 -124.82 -2.86 CH4 + CH4(g) -123.35 -126.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.98 -2.89 O2 - O[18O](g) -12.78 -15.68 -2.89 O[18O] + O2(g) -9.39 -12.28 -2.89 O2 + O[18O](g) -12.09 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39018,12 +39405,12 @@ 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 -2.2607e-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 -2.4425e-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 -1.6596e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7805e-09 0 Alpha 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 @@ -39043,7 +39430,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium + pe = 11.463 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -39065,7 +39452,7 @@ 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 -124.860 -124.859 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.214 -126.213 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) @@ -39094,13 +39481,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.871e-40 - H2 1.935e-40 1.939e-40 -39.713 -39.712 0.001 (0) -O(0) 2.215e-13 - O2 1.103e-13 1.105e-13 -12.957 -12.957 0.001 (0) - O[18O] 4.401e-16 4.408e-16 -15.356 -15.356 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.052 -40.051 0.001 (0) +O(0) 1.053e-12 + O2 5.242e-13 5.251e-13 -12.280 -12.280 0.001 (0) + O[18O] 2.092e-15 2.095e-15 -14.679 -14.679 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.816 -126.816 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.170 -128.170 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) @@ -39120,7 +39507,7 @@ O(0) 2.215e-13 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.662 -137.661 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.016 -139.015 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) @@ -39148,23 +39535,23 @@ O(0) 2.215e-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) 4.410e-16 - O[18O] 4.401e-16 4.408e-16 -15.356 -15.356 0.001 (0) - [18O]2 4.390e-19 4.398e-19 -18.358 -18.357 0.001 (0) +[18O](0) 2.096e-15 + O[18O] 2.092e-15 2.095e-15 -14.679 -14.679 0.001 (0) + [18O]2 2.087e-18 2.090e-18 -17.681 -17.680 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 + [13C]H4(g) -125.31 -128.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -134.80 -137.66 -2.86 [14C]H4 + [14C]H4(g) -136.15 -139.01 -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) -16.07 -18.36 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39178,14 +39565,14 @@ O(0) 2.215e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.00 -124.86 -2.86 CH4 + CH4(g) -123.35 -126.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.96 -2.89 O2 - O[18O](g) -12.76 -15.66 -2.89 O[18O] + O2(g) -9.39 -12.28 -2.89 O2 + O[18O](g) -12.09 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39275,12 +39662,12 @@ 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 -2.2505e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.285e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6526e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7054e-09 0 Alpha 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 @@ -39300,7 +39687,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.291 Adjusted to redox equilibrium + pe = 11.462 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -39322,7 +39709,7 @@ 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 -124.841 -124.840 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.210 -126.209 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) @@ -39351,13 +39738,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.914e-40 - H2 1.957e-40 1.960e-40 -39.708 -39.708 0.001 (0) -O(0) 2.166e-13 - O2 1.079e-13 1.081e-13 -12.967 -12.966 0.001 (0) - O[18O] 4.305e-16 4.312e-16 -15.366 -15.365 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.051 -40.050 0.001 (0) +O(0) 1.048e-12 + O2 5.218e-13 5.226e-13 -12.283 -12.282 0.001 (0) + O[18O] 2.082e-15 2.085e-15 -14.682 -14.681 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.797 -126.796 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.166 -128.165 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) @@ -39377,7 +39764,7 @@ O(0) 2.166e-13 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.651 -137.650 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.020 -139.019 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) @@ -39405,23 +39792,23 @@ O(0) 2.166e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.314e-16 - O[18O] 4.305e-16 4.312e-16 -15.366 -15.365 0.001 (0) - [18O]2 4.295e-19 4.302e-19 -18.367 -18.366 0.001 (0) +[18O](0) 2.086e-15 + O[18O] 2.082e-15 2.085e-15 -14.682 -14.681 0.001 (0) + [18O]2 2.077e-18 2.080e-18 -17.683 -17.682 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.94 -126.80 -2.86 [13C]H4 + [13C]H4(g) -125.31 -128.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -134.79 -137.65 -2.86 [14C]H4 + [14C]H4(g) -136.16 -139.02 -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) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39435,14 +39822,14 @@ O(0) 2.166e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.98 -124.84 -2.86 CH4 + CH4(g) -123.35 -126.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.07 -12.97 -2.89 O2 - O[18O](g) -12.77 -15.67 -2.89 O[18O] + O2(g) -9.39 -12.28 -2.89 O2 + O[18O](g) -12.09 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39532,12 +39919,12 @@ 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 -2.218e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2201e-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 -2.2204e-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 -1.7295e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39557,14 +39944,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.288 Adjusted to redox equilibrium + pe = 11.462 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.533e-13 + Electrical balance (eq) = 3.534e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39579,7 +39966,7 @@ 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 -124.819 -124.819 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.205 -126.205 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 9.975e-04 -3.002 -3.001 0.001 (0) @@ -39608,13 +39995,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.962e-40 - H2 1.981e-40 1.984e-40 -39.703 -39.702 0.001 (0) -O(0) 2.114e-13 - O2 1.053e-13 1.055e-13 -12.978 -12.977 0.001 (0) - O[18O] 4.201e-16 4.208e-16 -15.377 -15.376 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.050 -40.049 0.001 (0) +O(0) 1.043e-12 + O2 5.192e-13 5.201e-13 -12.285 -12.284 0.001 (0) + O[18O] 2.072e-15 2.075e-15 -14.684 -14.683 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.776 -126.775 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.162 -128.161 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) @@ -39634,7 +40021,7 @@ O(0) 2.114e-13 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.638 -137.637 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.024 -139.023 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) @@ -39662,23 +40049,23 @@ O(0) 2.114e-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) 4.210e-16 - O[18O] 4.201e-16 4.208e-16 -15.377 -15.376 0.001 (0) - [18O]2 4.191e-19 4.198e-19 -18.378 -18.377 0.001 (0) +[18O](0) 2.076e-15 + O[18O] 2.072e-15 2.075e-15 -14.684 -14.683 0.001 (0) + [18O]2 2.067e-18 2.070e-18 -17.685 -17.684 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) -123.92 -126.78 -2.86 [13C]H4 + [13C]H4(g) -125.30 -128.16 -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) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -134.78 -137.64 -2.86 [14C]H4 + [14C]H4(g) -136.16 -139.02 -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) -16.09 -18.38 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39692,14 +40079,14 @@ O(0) 2.114e-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) -121.96 -124.82 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.98 -2.89 O2 - O[18O](g) -12.78 -15.68 -2.89 O[18O] + O2(g) -9.39 -12.28 -2.89 O2 + O[18O](g) -12.09 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39789,12 +40176,12 @@ 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 -2.2284e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6561e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5711e-09 0 Alpha 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 @@ -39814,7 +40201,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.283 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -39836,7 +40223,7 @@ 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 -124.772 -124.771 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.196 -126.195 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) @@ -39865,13 +40252,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.071e-40 - H2 2.036e-40 2.039e-40 -39.691 -39.691 0.001 (0) -O(0) 2.002e-13 - O2 9.969e-14 9.986e-14 -13.001 -13.001 0.001 (0) - O[18O] 3.978e-16 3.985e-16 -15.400 -15.400 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.047 -40.047 0.001 (0) +O(0) 1.031e-12 + O2 5.136e-13 5.145e-13 -12.289 -12.289 0.001 (0) + O[18O] 2.050e-15 2.053e-15 -14.688 -14.688 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.728 -126.728 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.153 -128.152 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) @@ -39891,7 +40278,7 @@ O(0) 2.002e-13 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.599 -137.598 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.023 -139.022 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) @@ -39919,23 +40306,23 @@ O(0) 2.002e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.986e-16 - O[18O] 3.978e-16 3.985e-16 -15.400 -15.400 0.001 (0) - [18O]2 3.969e-19 3.975e-19 -18.401 -18.401 0.001 (0) +[18O](0) 2.054e-15 + O[18O] 2.050e-15 2.053e-15 -14.688 -14.688 0.001 (0) + [18O]2 2.045e-18 2.048e-18 -17.689 -17.689 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) -123.87 -126.73 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -136.16 -139.02 -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) -16.11 -18.40 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39949,14 +40336,14 @@ O(0) 2.002e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.91 -124.77 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.11 -13.00 -2.89 O2 - O[18O](g) -12.81 -15.70 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40046,12 +40433,12 @@ 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 -2.2823e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2841e-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 -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 -1.7454e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7304e-09 0 Alpha 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 @@ -40071,7 +40458,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.282 Adjusted to redox equilibrium + pe = 11.460 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -40093,7 +40480,7 @@ 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 -124.769 -124.769 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.195 -126.195 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) @@ -40122,13 +40509,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.078e-40 - H2 2.039e-40 2.042e-40 -39.691 -39.690 0.001 (0) -O(0) 1.995e-13 - O2 9.937e-14 9.954e-14 -13.003 -13.002 0.001 (0) - O[18O] 3.965e-16 3.972e-16 -15.402 -15.401 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.047 -40.046 0.001 (0) +O(0) 1.030e-12 + O2 5.132e-13 5.140e-13 -12.290 -12.289 0.001 (0) + O[18O] 2.048e-15 2.051e-15 -14.689 -14.688 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.726 -126.725 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.152 -128.151 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) @@ -40148,7 +40535,7 @@ O(0) 1.995e-13 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.604 -137.603 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.030 -139.029 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) @@ -40176,23 +40563,23 @@ O(0) 1.995e-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) 3.973e-16 - O[18O] 3.965e-16 3.972e-16 -15.402 -15.401 0.001 (0) - [18O]2 3.956e-19 3.962e-19 -18.403 -18.402 0.001 (0) +[18O](0) 2.052e-15 + O[18O] 2.048e-15 2.051e-15 -14.689 -14.688 0.001 (0) + [18O]2 2.043e-18 2.046e-18 -17.690 -17.689 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) -123.86 -126.72 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -136.17 -139.03 -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) -16.11 -18.40 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40206,14 +40593,14 @@ O(0) 1.995e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.91 -124.77 -2.86 CH4 + CH4(g) -123.33 -126.19 -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) -36.54 -39.69 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.11 -13.00 -2.89 O2 - O[18O](g) -12.81 -15.70 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40303,12 +40690,12 @@ 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 -2.2505e-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 -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 -1.7115e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6289e-09 0 Alpha 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 @@ -40328,7 +40715,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.273 Adjusted to redox equilibrium + pe = 11.460 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -40350,7 +40737,7 @@ 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 -124.700 -124.699 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.188 -126.188 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) @@ -40379,13 +40766,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.245e-40 - H2 2.122e-40 2.126e-40 -39.673 -39.672 0.001 (0) -O(0) 1.842e-13 - O2 9.172e-14 9.187e-14 -13.038 -13.037 0.001 (0) - O[18O] 3.660e-16 3.666e-16 -15.437 -15.436 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.045 -40.045 0.001 (0) +O(0) 1.022e-12 + O2 5.091e-13 5.100e-13 -12.293 -12.292 0.001 (0) + O[18O] 2.032e-15 2.035e-15 -14.692 -14.691 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.656 -126.655 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.145 -128.144 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) @@ -40405,7 +40792,7 @@ O(0) 1.842e-13 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.542 -137.542 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.031 -139.030 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) @@ -40433,23 +40820,23 @@ O(0) 1.842e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.667e-16 - O[18O] 3.660e-16 3.666e-16 -15.437 -15.436 0.001 (0) - [18O]2 3.651e-19 3.657e-19 -18.438 -18.437 0.001 (0) +[18O](0) 2.036e-15 + O[18O] 2.032e-15 2.035e-15 -14.692 -14.691 0.001 (0) + [18O]2 2.027e-18 2.030e-18 -17.693 -17.692 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 + [13C]H4(g) -125.28 -128.14 -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) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -134.68 -137.54 -2.86 [14C]H4 + [14C]H4(g) -136.17 -139.03 -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) -16.15 -18.44 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40463,14 +40850,14 @@ O(0) 1.842e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 + CH4(g) -123.33 -126.19 -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) -36.52 -39.67 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.04 -2.89 O2 - O[18O](g) -12.84 -15.74 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40560,12 +40947,12 @@ 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 -2.2308e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-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 -1.6074e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6616e-09 0 Alpha 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 @@ -40585,7 +40972,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.290 Adjusted to redox equilibrium + pe = 11.463 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -40607,7 +40994,7 @@ 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 -124.834 -124.834 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.214 -126.214 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -40636,13 +41023,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.928e-40 - H2 1.964e-40 1.967e-40 -39.707 -39.706 0.001 (0) -O(0) 2.151e-13 - O2 1.071e-13 1.073e-13 -12.970 -12.969 0.001 (0) - O[18O] 4.274e-16 4.281e-16 -15.369 -15.368 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.052 -40.051 0.001 (0) +O(0) 1.053e-12 + O2 5.245e-13 5.254e-13 -12.280 -12.280 0.001 (0) + O[18O] 2.093e-15 2.096e-15 -14.679 -14.679 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.791 -126.790 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.171 -128.170 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) @@ -40662,7 +41049,7 @@ O(0) 2.151e-13 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.685 -137.684 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.065 -139.064 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) @@ -40690,23 +41077,23 @@ O(0) 2.151e-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) 4.282e-16 - O[18O] 4.274e-16 4.281e-16 -15.369 -15.368 0.001 (0) - [18O]2 4.264e-19 4.271e-19 -18.370 -18.370 0.001 (0) +[18O](0) 2.097e-15 + O[18O] 2.093e-15 2.096e-15 -14.679 -14.679 0.001 (0) + [18O]2 2.088e-18 2.091e-18 -17.680 -17.680 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]H4(g) -125.31 -128.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -134.82 -137.68 -2.86 [14C]H4 + [14C]H4(g) -136.20 -139.06 -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) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40720,14 +41107,14 @@ O(0) 2.151e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.97 -124.83 -2.86 CH4 + CH4(g) -123.35 -126.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] + O2(g) -9.39 -12.28 -2.89 O2 + O[18O](g) -12.09 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40817,12 +41204,12 @@ 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 -2.2582e-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 -3.6637e-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 -1.7045e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6196e-09 0 Alpha 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 @@ -40842,7 +41229,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.285 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -40864,7 +41251,7 @@ 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 -124.790 -124.789 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.199 -126.199 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) @@ -40893,13 +41280,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.029e-40 - H2 2.015e-40 2.018e-40 -39.696 -39.695 0.001 (0) -O(0) 2.044e-13 - O2 1.018e-13 1.020e-13 -12.992 -12.992 0.001 (0) - O[18O] 4.062e-16 4.068e-16 -15.391 -15.391 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.048 -40.047 0.001 (0) +O(0) 1.035e-12 + O2 5.156e-13 5.165e-13 -12.288 -12.287 0.001 (0) + O[18O] 2.058e-15 2.061e-15 -14.687 -14.686 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.746 -126.746 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.156 -128.155 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) @@ -40919,7 +41306,7 @@ O(0) 2.044e-13 H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.648 -137.647 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.057 -139.057 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) @@ -40947,23 +41334,23 @@ O(0) 2.044e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.070e-16 - O[18O] 4.062e-16 4.068e-16 -15.391 -15.391 0.001 (0) - [18O]2 4.052e-19 4.058e-19 -18.392 -18.392 0.001 (0) +[18O](0) 2.062e-15 + O[18O] 2.058e-15 2.061e-15 -14.687 -14.686 0.001 (0) + [18O]2 2.053e-18 2.056e-18 -17.688 -17.687 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.89 -126.75 -2.86 [13C]H4 + [13C]H4(g) -125.30 -128.16 -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) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -134.79 -137.65 -2.86 [14C]H4 + [14C]H4(g) -136.20 -139.06 -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) -16.10 -18.39 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40977,14 +41364,14 @@ O(0) 2.044e-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) -121.93 -124.79 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.10 -12.99 -2.89 O2 - O[18O](g) -12.80 -15.69 -2.89 O[18O] + O2(g) -9.39 -12.29 -2.89 O2 + O[18O](g) -12.09 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41074,12 +41461,12 @@ 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 -2.2997e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2353e-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 -5.218e-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 -1.525e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6441e-09 0 Alpha 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 @@ -41099,7 +41486,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.283 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -41121,7 +41508,7 @@ 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 -124.773 -124.772 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.196 -126.195 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 9.974e-04 -3.002 -3.001 0.001 (0) @@ -41150,13 +41537,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.070e-40 - H2 2.035e-40 2.038e-40 -39.691 -39.691 0.001 (0) -O(0) 2.004e-13 - O2 9.978e-14 9.994e-14 -13.001 -13.000 0.001 (0) - O[18O] 3.982e-16 3.988e-16 -15.400 -15.399 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.047 -40.047 0.001 (0) +O(0) 1.031e-12 + O2 5.136e-13 5.144e-13 -12.289 -12.289 0.001 (0) + O[18O] 2.049e-15 2.053e-15 -14.688 -14.688 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.729 -126.728 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.152 -128.152 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) @@ -41176,7 +41563,7 @@ O(0) 2.004e-13 H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.638 -137.638 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.061 -139.061 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) @@ -41204,23 +41591,23 @@ O(0) 2.004e-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) 3.989e-16 - O[18O] 3.982e-16 3.988e-16 -15.400 -15.399 0.001 (0) - [18O]2 3.972e-19 3.978e-19 -18.401 -18.400 0.001 (0) +[18O](0) 2.054e-15 + O[18O] 2.049e-15 2.053e-15 -14.688 -14.688 0.001 (0) + [18O]2 2.045e-18 2.048e-18 -17.689 -17.689 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) -123.87 -126.73 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -134.78 -137.64 -2.86 [14C]H4 + [14C]H4(g) -136.20 -139.06 -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) -16.11 -18.40 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41234,14 +41621,14 @@ O(0) 2.004e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.91 -124.77 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.11 -13.00 -2.89 O2 - O[18O](g) -12.81 -15.70 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41331,12 +41718,12 @@ 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 -2.2251e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2249e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-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 -1.7496e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6646e-09 0 Alpha 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 @@ -41356,7 +41743,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.271 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -41378,7 +41765,7 @@ 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 -124.682 -124.682 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.173 -126.172 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) @@ -41407,13 +41794,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.287e-40 - H2 2.144e-40 2.147e-40 -39.669 -39.668 0.001 (0) -O(0) 1.805e-13 - O2 8.990e-14 9.005e-14 -13.046 -13.046 0.001 (0) - O[18O] 3.588e-16 3.593e-16 -15.445 -15.444 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) +O(0) 1.004e-12 + O2 5.002e-13 5.010e-13 -12.301 -12.300 0.001 (0) + O[18O] 1.996e-15 1.999e-15 -14.700 -14.699 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.639 -126.638 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.129 -128.129 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) @@ -41433,7 +41820,7 @@ O(0) 1.805e-13 H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.555 -137.554 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.046 -139.045 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) @@ -41461,23 +41848,23 @@ O(0) 1.805e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.595e-16 - O[18O] 3.588e-16 3.593e-16 -15.445 -15.444 0.001 (0) - [18O]2 3.579e-19 3.585e-19 -18.446 -18.446 0.001 (0) +[18O](0) 2.000e-15 + O[18O] 1.996e-15 1.999e-15 -14.700 -14.699 0.001 (0) + [18O]2 1.991e-18 1.994e-18 -17.701 -17.700 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.78 -126.64 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -134.69 -137.55 -2.86 [14C]H4 + [14C]H4(g) -136.18 -139.04 -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) -16.16 -18.45 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41491,14 +41878,14 @@ O(0) 1.805e-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) -121.82 -124.68 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.15 -13.05 -2.89 O2 - O[18O](g) -12.85 -15.75 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41590,10 +41977,10 @@ 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 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 -3.2196e-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 -1.7079e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6909e-09 0 Alpha 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 @@ -41613,7 +42000,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.291 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -41635,7 +42022,7 @@ 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 -124.836 -124.836 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.203 -126.202 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) @@ -41664,13 +42051,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.923e-40 - H2 1.962e-40 1.965e-40 -39.707 -39.707 0.001 (0) -O(0) 2.156e-13 - O2 1.074e-13 1.075e-13 -12.969 -12.968 0.001 (0) - O[18O] 4.284e-16 4.291e-16 -15.368 -15.367 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.049 -40.048 0.001 (0) +O(0) 1.039e-12 + O2 5.176e-13 5.184e-13 -12.286 -12.285 0.001 (0) + O[18O] 2.065e-15 2.069e-15 -14.685 -14.684 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.793 -126.792 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.159 -128.158 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) @@ -41690,7 +42077,7 @@ O(0) 2.156e-13 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.716 -137.716 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.083 -139.082 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) @@ -41718,23 +42105,23 @@ O(0) 2.156e-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) 4.293e-16 - O[18O] 4.284e-16 4.291e-16 -15.368 -15.367 0.001 (0) - [18O]2 4.274e-19 4.281e-19 -18.369 -18.368 0.001 (0) +[18O](0) 2.069e-15 + O[18O] 2.065e-15 2.069e-15 -14.685 -14.684 0.001 (0) + [18O]2 2.060e-18 2.064e-18 -17.686 -17.685 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]H4(g) -125.30 -128.16 -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) -134.86 -137.72 -2.86 [14C]H4 + [14C]H4(g) -136.22 -139.08 -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) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41748,14 +42135,14 @@ O(0) 2.156e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.98 -124.84 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] + O2(g) -9.39 -12.29 -2.89 O2 + O[18O](g) -12.09 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41845,12 +42232,12 @@ 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 -2.2491e-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 -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 -1.8165e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7324e-09 0 Alpha 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 @@ -41870,14 +42257,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.289 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.532e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41892,7 +42279,7 @@ 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 -124.824 -124.823 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.200 -126.199 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) @@ -41921,13 +42308,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.951e-40 - H2 1.976e-40 1.979e-40 -39.704 -39.704 0.001 (0) -O(0) 2.125e-13 - O2 1.058e-13 1.060e-13 -12.975 -12.975 0.001 (0) - O[18O] 4.224e-16 4.230e-16 -15.374 -15.374 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.048 -40.048 0.001 (0) +O(0) 1.036e-12 + O2 5.161e-13 5.169e-13 -12.287 -12.287 0.001 (0) + O[18O] 2.059e-15 2.063e-15 -14.686 -14.686 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.780 -126.780 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.156 -128.156 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) @@ -41947,7 +42334,7 @@ O(0) 2.125e-13 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.711 -137.710 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.087 -139.087 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) @@ -41975,23 +42362,23 @@ O(0) 2.125e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.232e-16 - O[18O] 4.224e-16 4.230e-16 -15.374 -15.374 0.001 (0) - [18O]2 4.213e-19 4.220e-19 -18.375 -18.375 0.001 (0) +[18O](0) 2.064e-15 + O[18O] 2.059e-15 2.063e-15 -14.686 -14.686 0.001 (0) + [18O]2 2.054e-18 2.058e-18 -17.687 -17.687 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 + [13C]H4(g) -125.30 -128.16 -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 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -134.85 -137.71 -2.86 [14C]H4 + [14C]H4(g) -136.23 -139.09 -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) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42005,14 +42392,14 @@ O(0) 2.125e-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) -121.96 -124.82 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] + O2(g) -9.39 -12.29 -2.89 O2 + O[18O](g) -12.09 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42102,12 +42489,12 @@ 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 -2.2852e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2868e-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 -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 -1.6915e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7433e-09 0 Alpha 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 @@ -42127,14 +42514,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.301 Adjusted to redox equilibrium + pe = 11.464 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.532e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42149,7 +42536,7 @@ 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 -124.916 -124.915 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.220 -126.219 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) @@ -42178,13 +42565,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.747e-40 - H2 1.874e-40 1.877e-40 -39.727 -39.727 0.001 (0) -O(0) 2.363e-13 - O2 1.177e-13 1.179e-13 -12.929 -12.929 0.001 (0) - O[18O] 4.696e-16 4.703e-16 -15.328 -15.328 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.053 -40.053 0.001 (0) +O(0) 1.060e-12 + O2 5.280e-13 5.288e-13 -12.277 -12.277 0.001 (0) + O[18O] 2.107e-15 2.110e-15 -14.676 -14.676 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.872 -126.872 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.176 -128.175 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) @@ -42204,7 +42591,7 @@ O(0) 2.363e-13 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.810 -137.809 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.114 -139.113 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) @@ -42232,23 +42619,23 @@ O(0) 2.363e-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) 4.705e-16 - O[18O] 4.696e-16 4.703e-16 -15.328 -15.328 0.001 (0) - [18O]2 4.684e-19 4.692e-19 -18.329 -18.329 0.001 (0) +[18O](0) 2.111e-15 + O[18O] 2.107e-15 2.110e-15 -14.676 -14.676 0.001 (0) + [18O]2 2.102e-18 2.105e-18 -17.677 -17.677 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.01 -126.87 -2.86 [13C]H4 + [13C]H4(g) -125.32 -128.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.95 -137.81 -2.86 [14C]H4 + [14C]H4(g) -136.25 -139.11 -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) -16.04 -18.33 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42262,14 +42649,14 @@ O(0) 2.363e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.06 -124.92 -2.86 CH4 + CH4(g) -123.36 -126.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.04 -12.93 -2.89 O2 - O[18O](g) -12.74 -15.63 -2.89 O[18O] + O2(g) -9.38 -12.28 -2.89 O2 + O[18O](g) -12.08 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42359,12 +42746,12 @@ 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 -2.2412e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.275e-09 0 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 -1.6839e-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 @@ -42384,14 +42771,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.298 Adjusted to redox equilibrium + pe = 11.462 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.532e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42406,7 +42793,7 @@ 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 -124.895 -124.895 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.209 -126.209 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) @@ -42435,13 +42822,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.792e-40 - H2 1.896e-40 1.899e-40 -39.722 -39.721 0.001 (0) -O(0) 2.307e-13 - O2 1.149e-13 1.151e-13 -12.940 -12.939 0.001 (0) - O[18O] 4.586e-16 4.593e-16 -15.339 -15.338 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.051 -40.050 0.001 (0) +O(0) 1.047e-12 + O2 5.217e-13 5.225e-13 -12.283 -12.282 0.001 (0) + O[18O] 2.082e-15 2.085e-15 -14.682 -14.681 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.852 -126.851 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.166 -128.165 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) @@ -42461,7 +42848,7 @@ O(0) 2.307e-13 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.796 -137.796 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.110 -139.110 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) @@ -42489,23 +42876,23 @@ O(0) 2.307e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.595e-16 - O[18O] 4.586e-16 4.593e-16 -15.339 -15.338 0.001 (0) - [18O]2 4.575e-19 4.582e-19 -18.340 -18.339 0.001 (0) +[18O](0) 2.086e-15 + O[18O] 2.082e-15 2.085e-15 -14.682 -14.681 0.001 (0) + [18O]2 2.077e-18 2.080e-18 -17.683 -17.682 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.99 -126.85 -2.86 [13C]H4 + [13C]H4(g) -125.31 -128.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.94 -137.80 -2.86 [14C]H4 + [14C]H4(g) -136.25 -139.11 -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) -16.05 -18.34 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42519,14 +42906,14 @@ O(0) 2.307e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.03 -124.89 -2.86 CH4 + CH4(g) -123.35 -126.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.94 -2.89 O2 - O[18O](g) -12.75 -15.64 -2.89 O[18O] + O2(g) -9.39 -12.28 -2.89 O2 + O[18O](g) -12.09 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42616,12 +43003,12 @@ 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 -2.2548e-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 -4.5519e-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 -1.5563e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6008e-09 0 Alpha 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 @@ -42641,16 +43028,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.268 Adjusted to redox equilibrium + pe = 11.456 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.532e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42663,7 +43050,7 @@ 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 -124.658 -124.657 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.163 -126.162 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) @@ -42692,13 +43079,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.347e-40 - H2 2.174e-40 2.177e-40 -39.663 -39.662 0.001 (0) -O(0) 1.756e-13 - O2 8.743e-14 8.758e-14 -13.058 -13.058 0.001 (0) - O[18O] 3.489e-16 3.495e-16 -15.457 -15.457 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.039 -40.038 0.001 (0) +O(0) 9.923e-13 + O2 4.942e-13 4.950e-13 -12.306 -12.305 0.001 (0) + O[18O] 1.972e-15 1.975e-15 -14.705 -14.704 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.614 -126.614 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.119 -128.118 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) @@ -42718,7 +43105,7 @@ O(0) 1.756e-13 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.566 -137.565 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.070 -139.069 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) @@ -42746,23 +43133,23 @@ O(0) 1.756e-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) 3.496e-16 - O[18O] 3.489e-16 3.495e-16 -15.457 -15.457 0.001 (0) - [18O]2 3.481e-19 3.486e-19 -18.458 -18.458 0.001 (0) +[18O](0) 1.976e-15 + O[18O] 1.972e-15 1.975e-15 -14.705 -14.704 0.001 (0) + [18O]2 1.967e-18 1.970e-18 -17.706 -17.705 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 + [13C]H4(g) -125.26 -128.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]H4(g) -136.21 -139.07 -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) -16.17 -18.46 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42776,14 +43163,14 @@ O(0) 1.756e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.80 -124.66 -2.86 CH4 + CH4(g) -123.30 -126.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] + O2(g) -9.41 -12.31 -2.89 O2 + O[18O](g) -12.11 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42873,12 +43260,12 @@ 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 -2.2532e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5254e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.633e-09 0 Alpha 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 @@ -42898,7 +43285,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.242 Adjusted to redox equilibrium + pe = 11.451 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -42907,7 +43294,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.531e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42920,7 +43307,7 @@ 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 -124.445 -124.444 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.121 -126.121 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) @@ -42949,13 +43336,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.915e-40 - H2 2.457e-40 2.461e-40 -39.610 -39.609 0.001 (0) -O(0) 1.374e-13 - O2 6.841e-14 6.853e-14 -13.165 -13.164 0.001 (0) - O[18O] 2.730e-16 2.734e-16 -15.564 -15.563 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.029 -40.028 0.001 (0) +O(0) 9.463e-13 + O2 4.713e-13 4.720e-13 -12.327 -12.326 0.001 (0) + O[18O] 1.881e-15 1.884e-15 -14.726 -14.725 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.401 -126.401 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.077 -128.077 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) @@ -42975,7 +43362,7 @@ O(0) 1.374e-13 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.359 -137.359 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.036 -139.035 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) @@ -43003,23 +43390,23 @@ O(0) 1.374e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.735e-16 - O[18O] 2.730e-16 2.734e-16 -15.564 -15.563 0.001 (0) - [18O]2 2.723e-19 2.728e-19 -18.565 -18.564 0.001 (0) +[18O](0) 1.884e-15 + O[18O] 1.881e-15 1.884e-15 -14.726 -14.725 0.001 (0) + [18O]2 1.876e-18 1.879e-18 -17.727 -17.726 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]H4(g) -125.22 -128.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 + [14C]H4(g) -136.17 -139.03 -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) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -15.44 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43033,14 +43420,14 @@ O(0) 1.374e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 + CH4(g) -123.26 -126.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -9.43 -12.33 -2.89 O2 + O[18O](g) -12.13 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43130,12 +43517,12 @@ 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 -2.2705e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 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 -1.6929e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7946e-09 0 Alpha 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 @@ -43155,7 +43542,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.225 Adjusted to redox equilibrium + pe = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -43164,7 +43551,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.531e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43177,7 +43564,7 @@ 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 -124.309 -124.308 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.095 -126.095 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) @@ -43206,13 +43593,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.316e-40 - H2 2.658e-40 2.662e-40 -39.575 -39.575 0.001 (0) -O(0) 1.174e-13 - O2 5.848e-14 5.858e-14 -13.233 -13.232 0.001 (0) - O[18O] 2.334e-16 2.337e-16 -15.632 -15.631 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.022 -40.021 0.001 (0) +O(0) 9.185e-13 + O2 4.574e-13 4.582e-13 -12.340 -12.339 0.001 (0) + O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.265 -126.264 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.052 -128.051 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) @@ -43232,7 +43619,7 @@ O(0) 1.174e-13 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.230 -137.229 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.016 -139.015 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) @@ -43260,23 +43647,23 @@ O(0) 1.174e-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) 2.338e-16 - O[18O] 2.334e-16 2.337e-16 -15.632 -15.631 0.001 (0) - [18O]2 2.328e-19 2.332e-19 -18.633 -18.632 0.001 (0) +[18O](0) 1.829e-15 + O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) + [18O]2 1.821e-18 1.824e-18 -17.740 -17.739 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.40 -126.26 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 + [14C]H4(g) -136.16 -139.02 -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) -16.34 -18.63 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43290,14 +43677,14 @@ O(0) 1.174e-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) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.42 -39.57 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.34 -13.23 -2.89 O2 - O[18O](g) -13.04 -15.93 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43367,7 +43754,7 @@ Calcite 2.81e-02 R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9893 permil R(13C) CO2(aq) 1.10610e-02 -10.66 permil - R(14C) CO2(aq) 1.18231e-13 10.055 pmc + R(14C) CO2(aq) 1.18232e-13 10.055 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9893 permil R(13C) HCO3- 1.11572e-02 -2.0531 permil @@ -43387,12 +43774,12 @@ 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 -2.2677e-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 -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 -1.6013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6337e-09 0 Alpha 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 @@ -43412,7 +43799,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.231 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -43434,7 +43821,7 @@ 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 -124.363 -124.362 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.102 -126.101 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) @@ -43463,13 +43850,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.153e-40 - H2 2.577e-40 2.581e-40 -39.589 -39.588 0.001 (0) -O(0) 1.250e-13 - O2 6.223e-14 6.233e-14 -13.206 -13.205 0.001 (0) - O[18O] 2.483e-16 2.487e-16 -15.605 -15.604 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.024 -40.023 0.001 (0) +O(0) 9.253e-13 + O2 4.608e-13 4.615e-13 -12.336 -12.336 0.001 (0) + O[18O] 1.839e-15 1.842e-15 -14.735 -14.735 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.319 -126.318 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.058 -128.057 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) @@ -43489,7 +43876,7 @@ O(0) 1.250e-13 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.290 -137.289 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.029 -139.028 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) @@ -43517,23 +43904,23 @@ O(0) 1.250e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.488e-16 - O[18O] 2.483e-16 2.487e-16 -15.605 -15.604 0.001 (0) - [18O]2 2.477e-19 2.481e-19 -18.606 -18.605 0.001 (0) +[18O](0) 1.842e-15 + O[18O] 1.839e-15 1.842e-15 -14.735 -14.735 0.001 (0) + [18O]2 1.834e-18 1.837e-18 -17.737 -17.736 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 + [14C]H4(g) -136.17 -139.03 -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) -16.32 -18.61 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43547,14 +43934,14 @@ O(0) 1.250e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.21 -2.89 O2 - O[18O](g) -13.01 -15.91 -2.89 O[18O] + O2(g) -9.44 -12.34 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43644,12 +44031,12 @@ Calcite 2.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2601e-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 -5.8842e-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 -1.6382e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6654e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43669,7 +44056,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.178 Adjusted to redox equilibrium + pe = 11.443 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -43678,7 +44065,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.531e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43691,7 +44078,7 @@ 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 -123.936 -123.936 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.055 -126.054 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) @@ -43720,13 +44107,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.587e-40 - H2 3.294e-40 3.299e-40 -39.482 -39.482 0.001 (0) -O(0) 7.648e-14 - O2 3.809e-14 3.815e-14 -13.419 -13.419 0.001 (0) - O[18O] 1.520e-16 1.522e-16 -15.818 -15.818 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.012 -40.011 0.001 (0) +O(0) 8.769e-13 + O2 4.367e-13 4.374e-13 -12.360 -12.359 0.001 (0) + O[18O] 1.743e-15 1.746e-15 -14.759 -14.758 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.892 -125.892 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.011 -128.011 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) @@ -43746,7 +44133,7 @@ O(0) 7.648e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.870 -136.869 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.989 -138.988 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) @@ -43774,23 +44161,23 @@ O(0) 7.648e-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) 1.523e-16 - O[18O] 1.520e-16 1.522e-16 -15.818 -15.818 0.001 (0) - [18O]2 1.516e-19 1.519e-19 -18.819 -18.819 0.001 (0) +[18O](0) 1.746e-15 + O[18O] 1.743e-15 1.746e-15 -14.759 -14.758 0.001 (0) + [18O]2 1.738e-18 1.741e-18 -17.760 -17.759 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.03 -125.89 -2.86 [13C]H4 + [13C]H4(g) -125.15 -128.01 -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) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -134.01 -136.87 -2.86 [14C]H4 + [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -16.53 -18.82 -2.29 [18O]2 + [18O]2(g) -15.47 -17.76 -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] @@ -43804,14 +44191,14 @@ O(0) 7.648e-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) -121.08 -123.94 -2.86 CH4 + CH4(g) -123.19 -126.05 -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) -36.33 -39.48 -3.15 H2 + H2(g) -36.86 -40.01 -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) -10.53 -13.42 -2.89 O2 - O[18O](g) -13.23 -16.12 -2.89 O[18O] + O2(g) -9.47 -12.36 -2.89 O2 + O[18O](g) -12.17 -15.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43901,12 +44288,12 @@ Calcite 2.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2741e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2734e-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 -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 -1.6285e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43926,7 +44313,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.141 Adjusted to redox equilibrium + pe = 11.440 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -43935,7 +44322,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.531e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43948,7 +44335,7 @@ 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 -123.643 -123.643 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.032 -126.032 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) @@ -43977,13 +44364,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.797e-40 - H2 3.899e-40 3.905e-40 -39.409 -39.408 0.001 (0) -O(0) 5.458e-14 - O2 2.718e-14 2.723e-14 -13.566 -13.565 0.001 (0) - O[18O] 1.085e-16 1.086e-16 -15.965 -15.964 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.006 -40.006 0.001 (0) +O(0) 8.541e-13 + O2 4.254e-13 4.261e-13 -12.371 -12.371 0.001 (0) + O[18O] 1.697e-15 1.700e-15 -14.770 -14.770 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.600 -125.599 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.988 -127.988 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) @@ -44003,7 +44390,7 @@ O(0) 5.458e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.583 -136.583 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.972 -138.971 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) @@ -44031,23 +44418,23 @@ O(0) 5.458e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.087e-16 - O[18O] 1.085e-16 1.086e-16 -15.965 -15.964 0.001 (0) - [18O]2 1.082e-19 1.084e-19 -18.966 -18.965 0.001 (0) +[18O](0) 1.701e-15 + O[18O] 1.697e-15 1.700e-15 -14.770 -14.770 0.001 (0) + [18O]2 1.693e-18 1.696e-18 -17.771 -17.771 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]H4(g) -125.13 -127.99 -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) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 + [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.97 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -44061,14 +44448,14 @@ O(0) 5.458e-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) -120.78 -123.64 -2.86 CH4 + CH4(g) -123.17 -126.03 -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) -36.26 -39.41 -3.15 H2 + H2(g) -36.86 -40.01 -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) -10.67 -13.56 -2.89 O2 - O[18O](g) -13.37 -16.27 -2.89 O[18O] + O2(g) -9.48 -12.37 -2.89 O2 + O[18O](g) -12.18 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44158,12 +44545,12 @@ Calcite 2.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2369e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-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 -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 -1.7344e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5472e-09 0 Alpha 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 @@ -44183,7 +44570,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.141 Adjusted to redox equilibrium + pe = 11.439 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -44205,7 +44592,7 @@ 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 -123.642 -123.642 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.024 -126.023 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) @@ -44234,13 +44621,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.801e-40 - H2 3.900e-40 3.907e-40 -39.409 -39.408 0.001 (0) -O(0) 5.453e-14 - O2 2.716e-14 2.720e-14 -13.566 -13.565 0.001 (0) - O[18O] 1.084e-16 1.085e-16 -15.965 -15.964 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.004 -40.004 0.001 (0) +O(0) 8.460e-13 + O2 4.213e-13 4.220e-13 -12.375 -12.375 0.001 (0) + O[18O] 1.681e-15 1.684e-15 -14.774 -14.774 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.599 -125.598 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.980 -127.979 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) @@ -44260,7 +44647,7 @@ O(0) 5.453e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.589 -136.588 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.970 -138.969 0.001 (0) [14C](4) 6.708e-16 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) @@ -44288,23 +44675,23 @@ O(0) 5.453e-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) 1.086e-16 - O[18O] 1.084e-16 1.085e-16 -15.965 -15.964 0.001 (0) - [18O]2 1.081e-19 1.083e-19 -18.966 -18.965 0.001 (0) +[18O](0) 1.685e-15 + O[18O] 1.681e-15 1.684e-15 -14.774 -14.774 0.001 (0) + [18O]2 1.677e-18 1.680e-18 -17.775 -17.775 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]H4(g) -125.12 -127.98 -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) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -133.73 -136.59 -2.86 [14C]H4 + [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -16.68 -18.97 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -44318,14 +44705,14 @@ O(0) 5.453e-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) -120.78 -123.64 -2.86 CH4 + CH4(g) -123.16 -126.02 -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) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.67 -13.57 -2.89 O2 - O[18O](g) -13.37 -16.27 -2.89 O[18O] + O2(g) -9.48 -12.37 -2.89 O2 + O[18O](g) -12.18 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44415,12 +44802,12 @@ Calcite 3.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.611e-09 0 Alpha 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 @@ -44440,7 +44827,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.133 Adjusted to redox equilibrium + pe = 11.438 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -44462,7 +44849,7 @@ 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 -123.574 -123.573 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.020 -126.019 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) @@ -44491,13 +44878,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.116e-40 - H2 4.058e-40 4.064e-40 -39.392 -39.391 0.001 (0) -O(0) 5.038e-14 - O2 2.509e-14 2.513e-14 -13.600 -13.600 0.001 (0) - O[18O] 1.001e-16 1.003e-16 -15.999 -15.999 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.003 -40.002 0.001 (0) +O(0) 8.418e-13 + O2 4.192e-13 4.199e-13 -12.378 -12.377 0.001 (0) + O[18O] 1.673e-15 1.676e-15 -14.777 -14.776 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.530 -125.529 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.976 -127.975 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) @@ -44517,7 +44904,7 @@ O(0) 5.038e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.526 -136.525 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.972 -138.971 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) @@ -44545,23 +44932,23 @@ O(0) 5.038e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.003e-16 - O[18O] 1.001e-16 1.003e-16 -15.999 -15.999 0.001 (0) - [18O]2 9.988e-20 1.000e-19 -19.001 -19.000 0.001 (0) +[18O](0) 1.676e-15 + O[18O] 1.673e-15 1.676e-15 -14.777 -14.776 0.001 (0) + [18O]2 1.669e-18 1.672e-18 -17.778 -17.777 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) -122.67 -125.53 -2.86 [13C]H4 + [13C]H4(g) -125.12 -127.98 -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) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -133.67 -136.53 -2.86 [14C]H4 + [14C]H4(g) -136.11 -138.97 -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) -16.71 -19.00 -2.29 [18O]2 + [18O]2(g) -15.49 -17.78 -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] @@ -44575,14 +44962,14 @@ O(0) 5.038e-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) -120.71 -123.57 -2.86 CH4 + CH4(g) -123.16 -126.02 -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) -36.24 -39.39 -3.15 H2 + H2(g) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.71 -13.60 -2.89 O2 - O[18O](g) -13.41 -16.30 -2.89 O[18O] + O2(g) -9.48 -12.38 -2.89 O2 + O[18O](g) -12.18 -15.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44672,12 +45059,12 @@ Calcite 3.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.263e-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 -4.3299e-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 -1.6557e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5368e-09 0 Alpha 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 @@ -44697,7 +45084,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.165 Adjusted to redox equilibrium + pe = 11.441 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -44719,7 +45106,7 @@ 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 -123.832 -123.831 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.037 -126.037 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) @@ -44748,13 +45135,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.995e-40 - H2 3.497e-40 3.503e-40 -39.456 -39.456 0.001 (0) -O(0) 6.782e-14 - O2 3.377e-14 3.383e-14 -13.471 -13.471 0.001 (0) - O[18O] 1.348e-16 1.350e-16 -15.870 -15.870 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.008 -40.007 0.001 (0) +O(0) 8.591e-13 + O2 4.278e-13 4.286e-13 -12.369 -12.368 0.001 (0) + O[18O] 1.707e-15 1.710e-15 -14.768 -14.767 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.788 -125.787 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.993 -127.993 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) @@ -44774,7 +45161,7 @@ O(0) 6.782e-14 H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.790 -136.789 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.995 -138.995 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) @@ -44802,23 +45189,23 @@ O(0) 6.782e-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) 1.350e-16 - O[18O] 1.348e-16 1.350e-16 -15.870 -15.870 0.001 (0) - [18O]2 1.345e-19 1.347e-19 -18.871 -18.871 0.001 (0) +[18O](0) 1.711e-15 + O[18O] 1.707e-15 1.710e-15 -14.768 -14.767 0.001 (0) + [18O]2 1.703e-18 1.706e-18 -17.769 -17.768 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) -122.93 -125.79 -2.86 [13C]H4 + [13C]H4(g) -125.13 -127.99 -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) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -133.93 -136.79 -2.86 [14C]H4 + [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] - [18O]2(g) -16.58 -18.87 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -44832,14 +45219,14 @@ O(0) 6.782e-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) -120.97 -123.83 -2.86 CH4 + CH4(g) -123.18 -126.04 -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) -36.31 -39.46 -3.15 H2 + H2(g) -36.86 -40.01 -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) -10.58 -13.47 -2.89 O2 - O[18O](g) -13.28 -16.17 -2.89 O[18O] + O2(g) -9.48 -12.37 -2.89 O2 + O[18O](g) -12.18 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44929,12 +45316,12 @@ Calcite 3.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2689e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2603e-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 -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 -1.7639e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6364e-09 0 Alpha 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 @@ -44954,7 +45341,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.105 Adjusted to redox equilibrium + pe = 11.437 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -44963,7 +45350,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 3.531e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44976,7 +45363,7 @@ 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 -123.350 -123.349 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.008 -126.007 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) @@ -45005,13 +45392,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.232e-40 - H2 4.616e-40 4.624e-40 -39.336 -39.335 0.001 (0) -O(0) 3.893e-14 - O2 1.939e-14 1.942e-14 -13.712 -13.712 0.001 (0) - O[18O] 7.737e-17 7.749e-17 -16.111 -16.111 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 1.001e-40 -40.000 -39.999 0.001 (0) +O(0) 8.304e-13 + O2 4.135e-13 4.142e-13 -12.383 -12.383 0.001 (0) + O[18O] 1.650e-15 1.653e-15 -14.782 -14.782 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.306 -125.305 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.964 -127.963 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) @@ -45031,7 +45418,7 @@ O(0) 3.893e-14 H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.314 -136.313 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.972 -138.971 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) @@ -45059,23 +45446,23 @@ O(0) 3.893e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.752e-17 - O[18O] 7.737e-17 7.749e-17 -16.111 -16.111 0.001 (0) - [18O]2 7.718e-20 7.731e-20 -19.112 -19.112 0.001 (0) +[18O](0) 1.653e-15 + O[18O] 1.650e-15 1.653e-15 -14.782 -14.782 0.001 (0) + [18O]2 1.646e-18 1.649e-18 -17.784 -17.783 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.45 -125.31 -2.86 [13C]H4 + [13C]H4(g) -125.10 -127.96 -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) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -133.45 -136.31 -2.86 [14C]H4 + [14C]H4(g) -136.11 -138.97 -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) -16.82 -19.11 -2.29 [18O]2 + [18O]2(g) -15.49 -17.78 -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] @@ -45089,14 +45476,14 @@ O(0) 3.893e-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) -123.15 -126.01 -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) -36.19 -39.34 -3.15 H2 + H2(g) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.82 -13.71 -2.89 O2 - O[18O](g) -13.52 -16.41 -2.89 O[18O] + O2(g) -9.49 -12.38 -2.89 O2 + O[18O](g) -12.19 -15.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45186,12 +45573,12 @@ Calcite 3.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.26e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2499e-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 -7.9936e-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 -1.605e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6837e-09 0 Alpha 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 @@ -45211,7 +45598,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.141 Adjusted to redox equilibrium + pe = 11.439 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -45233,7 +45620,7 @@ 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 -123.643 -123.642 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.023 -126.022 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) @@ -45262,13 +45649,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.798e-40 - H2 3.899e-40 3.905e-40 -39.409 -39.408 0.001 (0) -O(0) 5.457e-14 - O2 2.718e-14 2.722e-14 -13.566 -13.565 0.001 (0) - O[18O] 1.084e-16 1.086e-16 -15.965 -15.964 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.004 -40.003 0.001 (0) +O(0) 8.451e-13 + O2 4.208e-13 4.215e-13 -12.376 -12.375 0.001 (0) + O[18O] 1.679e-15 1.682e-15 -14.775 -14.774 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.599 -125.599 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.979 -127.978 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) @@ -45288,7 +45675,7 @@ O(0) 5.457e-14 H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.613 -136.612 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.993 -138.992 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) @@ -45316,23 +45703,23 @@ O(0) 5.457e-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) 1.087e-16 - O[18O] 1.084e-16 1.086e-16 -15.965 -15.964 0.001 (0) - [18O]2 1.082e-19 1.084e-19 -18.966 -18.965 0.001 (0) +[18O](0) 1.683e-15 + O[18O] 1.679e-15 1.682e-15 -14.775 -14.774 0.001 (0) + [18O]2 1.675e-18 1.678e-18 -17.776 -17.775 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]H4(g) -125.12 -127.98 -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) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -133.75 -136.61 -2.86 [14C]H4 + [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.97 -2.29 [18O]2 + [18O]2(g) -15.48 -17.78 -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] @@ -45346,14 +45733,14 @@ O(0) 5.457e-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) -120.78 -123.64 -2.86 CH4 + CH4(g) -123.16 -126.02 -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) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.67 -13.57 -2.89 O2 - O[18O](g) -13.37 -16.27 -2.89 O[18O] + O2(g) -9.48 -12.38 -2.89 O2 + O[18O](g) -12.18 -15.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45443,12 +45830,12 @@ Calcite 3.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.265e-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 -2.4425e-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 -1.6424e-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 @@ -45468,7 +45855,7 @@ 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 = 11.440 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -45490,7 +45877,7 @@ 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 -123.821 -123.820 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.035 -126.035 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) @@ -45519,13 +45906,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.040e-40 - H2 3.520e-40 3.526e-40 -39.453 -39.453 0.001 (0) -O(0) 6.695e-14 - O2 3.334e-14 3.339e-14 -13.477 -13.476 0.001 (0) - O[18O] 1.330e-16 1.333e-16 -15.876 -15.875 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.007 -40.006 0.001 (0) +O(0) 8.573e-13 + O2 4.270e-13 4.277e-13 -12.370 -12.369 0.001 (0) + O[18O] 1.704e-15 1.707e-15 -14.769 -14.768 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.777 -125.776 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.992 -127.991 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) @@ -45545,7 +45932,7 @@ O(0) 6.695e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.796 -136.796 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.011 -139.010 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) @@ -45573,23 +45960,23 @@ O(0) 6.695e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.333e-16 - O[18O] 1.330e-16 1.333e-16 -15.876 -15.875 0.001 (0) - [18O]2 1.327e-19 1.329e-19 -18.877 -18.876 0.001 (0) +[18O](0) 1.707e-15 + O[18O] 1.704e-15 1.707e-15 -14.769 -14.768 0.001 (0) + [18O]2 1.700e-18 1.702e-18 -17.770 -17.769 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.92 -125.78 -2.86 [13C]H4 + [13C]H4(g) -125.13 -127.99 -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) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -133.94 -136.80 -2.86 [14C]H4 + [14C]H4(g) -136.15 -139.01 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -45603,14 +45990,14 @@ O(0) 6.695e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.96 -123.82 -2.86 CH4 + CH4(g) -123.17 -126.03 -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) -36.86 -40.01 -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) -10.58 -13.48 -2.89 O2 - O[18O](g) -13.28 -16.18 -2.89 O[18O] + O2(g) -9.48 -12.37 -2.89 O2 + O[18O](g) -12.18 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45700,12 +46087,12 @@ Calcite 3.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2501e-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 -4.1078e-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 -1.6448e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45725,7 +46112,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.175 Adjusted to redox equilibrium + pe = 11.441 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -45747,7 +46134,7 @@ 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 -123.909 -123.909 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.043 -126.042 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) @@ -45776,13 +46163,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.690e-40 - H2 3.345e-40 3.350e-40 -39.476 -39.475 0.001 (0) -O(0) 7.415e-14 - O2 3.693e-14 3.699e-14 -13.433 -13.432 0.001 (0) - O[18O] 1.474e-16 1.476e-16 -15.832 -15.831 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.009 -40.008 0.001 (0) +O(0) 8.645e-13 + O2 4.305e-13 4.312e-13 -12.366 -12.365 0.001 (0) + O[18O] 1.718e-15 1.721e-15 -14.765 -14.764 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.866 -125.865 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.999 -127.998 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) @@ -45802,7 +46189,7 @@ O(0) 7.415e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.891 -136.890 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.024 -139.023 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) @@ -45830,23 +46217,23 @@ O(0) 7.415e-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) 1.476e-16 - O[18O] 1.474e-16 1.476e-16 -15.832 -15.831 0.001 (0) - [18O]2 1.470e-19 1.472e-19 -18.833 -18.832 0.001 (0) +[18O](0) 1.721e-15 + O[18O] 1.718e-15 1.721e-15 -14.765 -14.764 0.001 (0) + [18O]2 1.714e-18 1.717e-18 -17.766 -17.765 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.00 -125.86 -2.86 [13C]H4 + [13C]H4(g) -125.14 -128.00 -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) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -16.54 -18.83 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -45860,14 +46247,14 @@ O(0) 7.415e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.05 -123.91 -2.86 CH4 + CH4(g) -123.18 -126.04 -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) -36.32 -39.47 -3.15 H2 + H2(g) -36.86 -40.01 -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) -10.54 -13.43 -2.89 O2 - O[18O](g) -13.24 -16.13 -2.89 O[18O] + O2(g) -9.47 -12.37 -2.89 O2 + O[18O](g) -12.17 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45957,12 +46344,12 @@ Calcite 3.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2432e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7302e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7399e-09 0 Alpha 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 @@ -45982,14 +46369,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.174 Adjusted to redox equilibrium + pe = 11.441 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46004,7 +46391,7 @@ 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 -123.900 -123.900 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.042 -126.041 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -46033,13 +46420,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.724e-40 - H2 3.362e-40 3.368e-40 -39.473 -39.473 0.001 (0) -O(0) 7.339e-14 - O2 3.655e-14 3.661e-14 -13.437 -13.436 0.001 (0) - O[18O] 1.458e-16 1.461e-16 -15.836 -15.835 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.009 -40.008 0.001 (0) +O(0) 8.638e-13 + O2 4.302e-13 4.309e-13 -12.366 -12.366 0.001 (0) + O[18O] 1.717e-15 1.719e-15 -14.765 -14.765 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.857 -125.856 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.998 -127.997 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) @@ -46059,7 +46446,7 @@ O(0) 7.339e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.887 -136.887 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.029 -139.028 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) @@ -46087,23 +46474,23 @@ O(0) 7.339e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.461e-16 - O[18O] 1.458e-16 1.461e-16 -15.836 -15.835 0.001 (0) - [18O]2 1.455e-19 1.457e-19 -18.837 -18.836 0.001 (0) +[18O](0) 1.720e-15 + O[18O] 1.717e-15 1.719e-15 -14.765 -14.765 0.001 (0) + [18O]2 1.713e-18 1.715e-18 -17.766 -17.766 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.00 -125.86 -2.86 [13C]H4 + [13C]H4(g) -125.14 -128.00 -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) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]H4(g) -136.17 -139.03 -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) -16.55 -18.84 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -46117,14 +46504,14 @@ O(0) 7.339e-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) -123.18 -126.04 -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) -36.32 -39.47 -3.15 H2 + H2(g) -36.86 -40.01 -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) -10.54 -13.44 -2.89 O2 - O[18O](g) -13.24 -16.14 -2.89 O[18O] + O2(g) -9.47 -12.37 -2.89 O2 + O[18O](g) -12.17 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46214,12 +46601,12 @@ Calcite 3.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-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 -1.3323e-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 -1.5431e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.3414e-09 0 Alpha 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 @@ -46239,16 +46626,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.142 Adjusted to redox equilibrium + pe = 11.439 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -46261,7 +46648,7 @@ 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 -123.649 -123.649 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.023 -126.023 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) @@ -46290,13 +46677,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.770e-40 - H2 3.885e-40 3.891e-40 -39.411 -39.410 0.001 (0) -O(0) 5.497e-14 - O2 2.738e-14 2.742e-14 -13.563 -13.562 0.001 (0) - O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.004 -40.003 0.001 (0) +O(0) 8.455e-13 + O2 4.210e-13 4.217e-13 -12.376 -12.375 0.001 (0) + O[18O] 1.680e-15 1.683e-15 -14.775 -14.774 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.606 -125.605 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.979 -127.979 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) @@ -46316,7 +46703,7 @@ O(0) 5.497e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.642 -136.641 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.016 -139.015 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) @@ -46344,23 +46731,23 @@ O(0) 5.497e-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) 1.095e-16 - O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) - [18O]2 1.090e-19 1.092e-19 -18.963 -18.962 0.001 (0) +[18O](0) 1.684e-15 + O[18O] 1.680e-15 1.683e-15 -14.775 -14.774 0.001 (0) + [18O]2 1.676e-18 1.679e-18 -17.776 -17.775 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]H4(g) -125.12 -127.98 -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) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -133.78 -136.64 -2.86 [14C]H4 + [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.96 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -46374,14 +46761,14 @@ O(0) 5.497e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.79 -123.65 -2.86 CH4 + CH4(g) -123.16 -126.02 -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) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.67 -13.56 -2.89 O2 - O[18O](g) -13.37 -16.26 -2.89 O[18O] + O2(g) -9.48 -12.37 -2.89 O2 + O[18O](g) -12.18 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46471,12 +46858,12 @@ Calcite 3.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2603e-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 -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 -1.5956e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5987e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46496,14 +46883,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.138 Adjusted to redox equilibrium + pe = 11.440 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46518,7 +46905,7 @@ 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 -123.615 -123.614 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.028 -126.027 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 9.974e-04 -3.002 -3.001 0.001 (0) @@ -46547,13 +46934,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.925e-40 - H2 3.962e-40 3.969e-40 -39.402 -39.401 0.001 (0) -O(0) 5.284e-14 - O2 2.631e-14 2.636e-14 -13.580 -13.579 0.001 (0) - O[18O] 1.050e-16 1.052e-16 -15.979 -15.978 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.005 -40.005 0.001 (0) +O(0) 8.497e-13 + O2 4.232e-13 4.239e-13 -12.373 -12.373 0.001 (0) + O[18O] 1.689e-15 1.691e-15 -14.772 -14.772 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.571 -125.570 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.984 -127.983 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) @@ -46573,7 +46960,7 @@ O(0) 5.284e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.613 -136.612 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.026 -139.025 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) @@ -46601,23 +46988,23 @@ O(0) 5.284e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.052e-16 - O[18O] 1.050e-16 1.052e-16 -15.979 -15.978 0.001 (0) - [18O]2 1.048e-19 1.049e-19 -18.980 -18.979 0.001 (0) +[18O](0) 1.692e-15 + O[18O] 1.689e-15 1.691e-15 -14.772 -14.772 0.001 (0) + [18O]2 1.685e-18 1.687e-18 -17.773 -17.773 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.71 -125.57 -2.86 [13C]H4 + [13C]H4(g) -125.12 -127.98 -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) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -133.75 -136.61 -2.86 [14C]H4 + [14C]H4(g) -136.17 -139.03 -2.86 [14C]H4 [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -16.69 -18.98 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -46631,14 +47018,14 @@ O(0) 5.284e-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) -120.75 -123.61 -2.86 CH4 + CH4(g) -123.17 -126.03 -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) -36.25 -39.40 -3.15 H2 + H2(g) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.69 -13.58 -2.89 O2 - O[18O](g) -13.39 -16.28 -2.89 O[18O] + O2(g) -9.48 -12.37 -2.89 O2 + O[18O](g) -12.18 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46728,12 +47115,12 @@ Calcite 3.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2603e-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 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6711e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7408e-09 0 Alpha 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 @@ -46753,14 +47140,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.144 Adjusted to redox equilibrium + pe = 11.440 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46775,7 +47162,7 @@ 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 -123.667 -123.666 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.031 -126.030 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) @@ -46804,13 +47191,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.691e-40 - H2 3.846e-40 3.852e-40 -39.415 -39.414 0.001 (0) -O(0) 5.609e-14 - O2 2.794e-14 2.798e-14 -13.554 -13.553 0.001 (0) - O[18O] 1.115e-16 1.117e-16 -15.953 -15.952 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.006 -40.005 0.001 (0) +O(0) 8.529e-13 + O2 4.248e-13 4.255e-13 -12.372 -12.371 0.001 (0) + O[18O] 1.695e-15 1.698e-15 -14.771 -14.770 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.623 -125.622 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.987 -127.986 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) @@ -46830,7 +47217,7 @@ O(0) 5.609e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.670 -136.670 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.034 -139.034 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) @@ -46858,23 +47245,23 @@ O(0) 5.609e-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) 1.117e-16 - O[18O] 1.115e-16 1.117e-16 -15.953 -15.952 0.001 (0) - [18O]2 1.112e-19 1.114e-19 -18.954 -18.953 0.001 (0) +[18O](0) 1.698e-15 + O[18O] 1.695e-15 1.698e-15 -14.771 -14.770 0.001 (0) + [18O]2 1.691e-18 1.694e-18 -17.772 -17.771 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.76 -125.62 -2.86 [13C]H4 + [13C]H4(g) -125.13 -127.99 -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) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -133.81 -136.67 -2.86 [14C]H4 + [14C]H4(g) -136.17 -139.03 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -16.66 -18.95 -2.29 [18O]2 + [18O]2(g) -15.48 -17.77 -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] @@ -46888,14 +47275,14 @@ O(0) 5.609e-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) -120.81 -123.67 -2.86 CH4 + CH4(g) -123.17 -126.03 -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) -36.26 -39.41 -3.15 H2 + H2(g) -36.86 -40.01 -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) -10.66 -13.55 -2.89 O2 - O[18O](g) -13.36 -16.25 -2.89 O[18O] + O2(g) -9.48 -12.37 -2.89 O2 + O[18O](g) -12.18 -15.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46985,12 +47372,12 @@ Calcite 3.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2256e-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 -8.2157e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5579e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6219e-09 0 Alpha 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 @@ -47010,16 +47397,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.093 Adjusted to redox equilibrium + pe = 11.437 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47032,7 +47419,7 @@ 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 -123.254 -123.253 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.009 -126.008 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) @@ -47061,13 +47448,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.755e-40 - H2 4.878e-40 4.886e-40 -39.312 -39.311 0.001 (0) -O(0) 3.487e-14 - O2 1.736e-14 1.739e-14 -13.760 -13.760 0.001 (0) - O[18O] 6.929e-17 6.940e-17 -16.159 -16.159 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 1.000e-40 -40.001 -40.000 0.001 (0) +O(0) 8.316e-13 + O2 4.141e-13 4.148e-13 -12.383 -12.382 0.001 (0) + O[18O] 1.653e-15 1.655e-15 -14.782 -14.781 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.210 -125.209 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.965 -127.964 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) @@ -47087,7 +47474,7 @@ O(0) 3.487e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.263 -136.262 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.018 -139.017 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) @@ -47115,23 +47502,23 @@ O(0) 3.487e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.943e-17 - O[18O] 6.929e-17 6.940e-17 -16.159 -16.159 0.001 (0) - [18O]2 6.912e-20 6.924e-20 -19.160 -19.160 0.001 (0) +[18O](0) 1.656e-15 + O[18O] 1.653e-15 1.655e-15 -14.782 -14.781 0.001 (0) + [18O]2 1.649e-18 1.651e-18 -17.783 -17.782 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.35 -125.21 -2.86 [13C]H4 + [13C]H4(g) -125.10 -127.96 -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) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -133.40 -136.26 -2.86 [14C]H4 + [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] - [18O]2(g) -16.87 -19.16 -2.29 [18O]2 + [18O]2(g) -15.49 -17.78 -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] @@ -47145,14 +47532,14 @@ O(0) 3.487e-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) -120.39 -123.25 -2.86 CH4 + CH4(g) -123.15 -126.01 -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) -36.16 -39.31 -3.15 H2 + H2(g) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.87 -13.76 -2.89 O2 - O[18O](g) -13.57 -16.46 -2.89 O[18O] + O2(g) -9.49 -12.38 -2.89 O2 + O[18O](g) -12.19 -15.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47242,12 +47629,12 @@ Calcite 3.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2918e-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 -1.5543e-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 -1.7667e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8284e-09 0 Alpha 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 @@ -47267,14 +47654,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.078 Adjusted to redox equilibrium + pe = 11.436 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47289,7 +47676,7 @@ 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 -123.136 -123.135 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.996 -125.995 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) @@ -47318,13 +47705,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.044e-39 - H2 5.220e-40 5.229e-40 -39.282 -39.282 0.001 (0) -O(0) 3.044e-14 - O2 1.516e-14 1.518e-14 -13.819 -13.819 0.001 (0) - O[18O] 6.049e-17 6.059e-17 -16.218 -16.218 0.001 (0) +H(0) 2.013e-40 + H2 1.006e-40 1.008e-40 -39.997 -39.997 0.001 (0) +O(0) 8.192e-13 + O2 4.080e-13 4.086e-13 -12.389 -12.389 0.001 (0) + O[18O] 1.628e-15 1.631e-15 -14.788 -14.788 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.092 -125.091 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.952 -127.951 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) @@ -47344,7 +47731,7 @@ O(0) 3.044e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.150 -136.149 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.010 -139.009 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) @@ -47372,23 +47759,23 @@ O(0) 3.044e-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) 6.061e-17 - O[18O] 6.049e-17 6.059e-17 -16.218 -16.218 0.001 (0) - [18O]2 6.035e-20 6.045e-20 -19.219 -19.219 0.001 (0) +[18O](0) 1.631e-15 + O[18O] 1.628e-15 1.631e-15 -14.788 -14.788 0.001 (0) + [18O]2 1.624e-18 1.627e-18 -17.789 -17.789 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.23 -125.09 -2.86 [13C]H4 + [13C]H4(g) -125.09 -127.95 -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) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -133.29 -136.15 -2.86 [14C]H4 + [14C]H4(g) -136.15 -139.01 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -16.93 -19.22 -2.29 [18O]2 + [18O]2(g) -15.50 -17.79 -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] @@ -47402,14 +47789,14 @@ O(0) 3.044e-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) -120.28 -123.14 -2.86 CH4 + CH4(g) -123.14 -126.00 -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) -36.13 -39.28 -3.15 H2 + H2(g) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.93 -13.82 -2.89 O2 - O[18O](g) -13.63 -16.52 -2.89 O[18O] + O2(g) -9.50 -12.39 -2.89 O2 + O[18O](g) -12.20 -15.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47499,12 +47886,12 @@ Calcite 3.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-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 -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 -1.6108e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.675e-09 0 Alpha 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 @@ -47524,14 +47911,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.084 Adjusted to redox equilibrium + pe = 11.435 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47546,7 +47933,7 @@ 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 -123.184 -123.183 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.990 -125.990 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) @@ -47575,13 +47962,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.016e-39 - H2 5.078e-40 5.087e-40 -39.294 -39.294 0.001 (0) -O(0) 3.217e-14 - O2 1.602e-14 1.605e-14 -13.795 -13.795 0.001 (0) - O[18O] 6.393e-17 6.403e-17 -16.194 -16.194 0.001 (0) +H(0) 2.019e-40 + H2 1.010e-40 1.011e-40 -39.996 -39.995 0.001 (0) +O(0) 8.138e-13 + O2 4.053e-13 4.059e-13 -12.392 -12.392 0.001 (0) + O[18O] 1.617e-15 1.620e-15 -14.791 -14.791 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.140 -125.139 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.946 -127.946 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) @@ -47601,7 +47988,7 @@ O(0) 3.217e-14 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.203 -136.203 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.009 -139.009 0.001 (0) [14C](4) 5.667e-16 H[14C]O3- 4.578e-16 4.188e-16 -15.339 -15.378 -0.039 (0) [14C]O2 9.526e-17 9.541e-17 -16.021 -16.020 0.001 (0) @@ -47629,23 +48016,23 @@ O(0) 3.217e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.406e-17 - O[18O] 6.393e-17 6.403e-17 -16.194 -16.194 0.001 (0) - [18O]2 6.378e-20 6.388e-20 -19.195 -19.195 0.001 (0) +[18O](0) 1.620e-15 + O[18O] 1.617e-15 1.620e-15 -14.791 -14.791 0.001 (0) + [18O]2 1.613e-18 1.616e-18 -17.792 -17.792 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 + [13C]H4(g) -125.09 -127.95 -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) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -133.34 -136.20 -2.86 [14C]H4 + [14C]H4(g) -136.15 -139.01 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -16.90 -19.19 -2.29 [18O]2 + [18O]2(g) -15.50 -17.79 -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] @@ -47659,14 +48046,14 @@ O(0) 3.217e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.32 -123.18 -2.86 CH4 + CH4(g) -123.13 -125.99 -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) -36.14 -39.29 -3.15 H2 + H2(g) -36.85 -40.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.79 -2.89 O2 - O[18O](g) -13.60 -16.49 -2.89 O[18O] + O2(g) -9.50 -12.39 -2.89 O2 + O[18O](g) -12.20 -15.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47734,6 +48121,7 @@ Calcite 3.66e-02 R(18O) H2O(l) 1.99520e-03 -4.9869 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9869 permil R(13C) CO2(aq) 1.10658e-02 -10.234 permil R(14C) CO2(aq) 9.45318e-14 8.0392 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -47743,8 +48131,6 @@ Calcite 3.66e-02 R(18O) CO3-2 1.99520e-03 -4.9869 permil R(13C) CO3-2 1.11460e-02 -3.0563 permil R(14C) CO3-2 9.59079e-14 8.1562 pmc - R(13C) CH4(aq) 1.10658e-02 -10.234 permil - 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 @@ -47757,15 +48143,14 @@ 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 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 -1.1102e-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 -1.83e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8173e-09 0 Alpha 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 -1.8652e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-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 @@ -47783,16 +48168,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.576 Adjusted to redox equilibrium + pe = 11.429 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47804,8 +48189,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.259e-22 - CH4 1.259e-22 1.261e-22 -21.900 -21.899 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.943 -125.943 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) @@ -47834,13 +48219,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.127e-14 - H2 1.063e-14 1.065e-14 -13.973 -13.973 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.437 -64.437 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.836 -66.836 0.001 (0) -[13C](-4) 1.393e-24 - [13C]H4 1.393e-24 1.395e-24 -23.856 -23.855 0.001 (0) +H(0) 2.075e-40 + H2 1.037e-40 1.039e-40 -39.984 -39.983 0.001 (0) +O(0) 7.710e-13 + O2 3.839e-13 3.846e-13 -12.416 -12.415 0.001 (0) + O[18O] 1.532e-15 1.535e-15 -14.815 -14.814 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.899 -127.899 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) @@ -47859,8 +48244,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.190e-35 - [14C]H4 1.190e-35 1.192e-35 -34.924 -34.924 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.968 -138.967 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) @@ -47888,23 +48273,23 @@ 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 -66.836 -66.836 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.837 -69.837 0.001 (0) +[18O](0) 1.535e-15 + O[18O] 1.532e-15 1.535e-15 -14.815 -14.814 0.001 (0) + [18O]2 1.528e-18 1.531e-18 -17.816 -17.815 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.00 -23.86 -2.86 [13C]H4 + [13C]H4(g) -125.04 -127.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -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) -32.06 -34.92 -2.86 [14C]H4 + [14C]H4(g) -136.11 -138.97 -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) -67.55 -69.84 -2.29 [18O]2 + [18O]2(g) -15.52 -17.82 -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] @@ -47918,14 +48303,14 @@ 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) -19.04 -21.90 -2.86 CH4 + CH4(g) -123.08 -125.94 -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) -10.82 -13.97 -3.15 H2 + H2(g) -36.83 -39.98 -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) -61.54 -64.44 -2.89 O2 - O[18O](g) -64.24 -67.14 -2.89 O[18O] + O2(g) -9.52 -12.42 -2.89 O2 + O[18O](g) -12.22 -15.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47993,6 +48378,7 @@ Calcite 3.71e-02 R(18O) H2O(l) 1.99520e-03 -4.9868 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9868 permil R(13C) CO2(aq) 1.10660e-02 -10.215 permil R(14C) CO2(aq) 9.34301e-14 7.9455 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -48002,8 +48388,6 @@ Calcite 3.71e-02 R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11463e-02 -3.0363 permil R(14C) CO3-2 9.47902e-14 8.0612 pmc - R(13C) CH4(aq) 1.10660e-02 -10.215 permil - 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 9.54398e-14 8.1164 pmc @@ -48016,15 +48400,14 @@ 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 O2(aq)/H2O(l) 1 -2.2871e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7882e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7694e-09 0 Alpha 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 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 @@ -48042,16 +48425,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.724 Adjusted to redox equilibrium + pe = 11.426 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48063,8 +48446,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.915e-21 - CH4 1.915e-21 1.918e-21 -20.718 -20.717 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.922 -125.922 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) @@ -48093,13 +48476,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.201e-14 - H2 2.100e-14 2.104e-14 -13.678 -13.677 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.028 -65.028 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.427 -67.427 0.001 (0) -[13C](-4) 2.119e-23 - [13C]H4 2.119e-23 2.123e-23 -22.674 -22.673 0.001 (0) +H(0) 2.100e-40 + H2 1.050e-40 1.052e-40 -39.979 -39.978 0.001 (0) +O(0) 7.527e-13 + O2 3.748e-13 3.755e-13 -12.426 -12.425 0.001 (0) + O[18O] 1.496e-15 1.498e-15 -14.825 -14.824 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.878 -127.878 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) @@ -48118,8 +48501,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.789e-34 - [14C]H4 1.789e-34 1.792e-34 -33.747 -33.747 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.952 -138.951 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) @@ -48147,23 +48530,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.427 -67.427 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.428 -70.428 0.001 (0) +[18O](0) 1.499e-15 + O[18O] 1.496e-15 1.498e-15 -14.825 -14.824 0.001 (0) + [18O]2 1.492e-18 1.495e-18 -17.826 -17.825 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) -19.81 -22.67 -2.86 [13C]H4 + [13C]H4(g) -125.02 -127.88 -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) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -30.89 -33.75 -2.86 [14C]H4 + [14C]H4(g) -136.09 -138.95 -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) -68.14 -70.43 -2.29 [18O]2 + [18O]2(g) -15.54 -17.83 -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] @@ -48177,14 +48560,14 @@ 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) -17.86 -20.72 -2.86 CH4 + CH4(g) -123.06 -125.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.53 -13.68 -3.15 H2 + H2(g) -36.83 -39.98 -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) -62.14 -65.03 -2.89 O2 - O[18O](g) -64.84 -67.73 -2.89 O[18O] + O2(g) -9.53 -12.43 -2.89 O2 + O[18O](g) -12.23 -15.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48252,8 +48635,9 @@ Calcite 3.76e-02 R(18O) H2O(l) 1.99520e-03 -4.9867 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9867 permil R(13C) CO2(aq) 1.10662e-02 -10.195 permil - R(14C) CO2(aq) 9.23539e-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 @@ -48261,8 +48645,6 @@ Calcite 3.76e-02 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(13C) CH4(aq) 1.10662e-02 -10.195 permil - R(14C) CH4(aq) 9.23539e-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 @@ -48275,15 +48657,14 @@ 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 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 -2.4425e-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 -1.6804e-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 4.2188e-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 @@ -48301,16 +48682,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.885 Adjusted to redox equilibrium + pe = 11.422 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48322,8 +48703,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.667e-20 - CH4 3.667e-20 3.673e-20 -19.436 -19.435 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.886 -125.885 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) @@ -48352,13 +48733,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.787e-14 - H2 4.393e-14 4.401e-14 -13.357 -13.356 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.670 -65.669 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.069 -68.068 0.001 (0) -[13C](-4) 4.058e-22 - [13C]H4 4.058e-22 4.065e-22 -21.392 -21.391 0.001 (0) +H(0) 2.144e-40 + H2 1.072e-40 1.074e-40 -39.970 -39.969 0.001 (0) +O(0) 7.219e-13 + O2 3.595e-13 3.601e-13 -12.444 -12.444 0.001 (0) + O[18O] 1.435e-15 1.437e-15 -14.843 -14.843 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.842 -127.841 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) @@ -48377,8 +48758,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.387e-33 - [14C]H4 3.387e-33 3.392e-33 -32.470 -32.470 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.921 -138.920 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) @@ -48406,23 +48787,23 @@ 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 -68.069 -68.068 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.070 -71.069 0.001 (0) +[18O](0) 1.438e-15 + O[18O] 1.435e-15 1.437e-15 -14.843 -14.843 0.001 (0) + [18O]2 1.431e-18 1.434e-18 -17.844 -17.844 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.53 -21.39 -2.86 [13C]H4 + [13C]H4(g) -124.98 -127.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -29.61 -32.47 -2.86 [14C]H4 + [14C]H4(g) -136.06 -138.92 -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) -68.78 -71.07 -2.29 [18O]2 + [18O]2(g) -15.55 -17.84 -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] @@ -48436,14 +48817,14 @@ 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) -16.57 -19.43 -2.86 CH4 + CH4(g) -123.03 -125.89 -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) -10.21 -13.36 -3.15 H2 + H2(g) -36.82 -39.97 -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) -62.78 -65.67 -2.89 O2 - O[18O](g) -65.48 -68.37 -2.89 O[18O] + O2(g) -9.55 -12.44 -2.89 O2 + O[18O](g) -12.25 -15.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48507,10 +48888,11 @@ 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 7.8769 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(18O) O2(aq) 1.99520e-03 -4.9865 permil R(13C) CO2(aq) 1.10664e-02 -10.176 permil R(14C) CO2(aq) 9.13021e-14 7.7645 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -48520,8 +48902,6 @@ Calcite 3.81e-02 R(18O) CO3-2 1.99520e-03 -4.9865 permil R(13C) CO3-2 1.11467e-02 -2.9978 permil R(14C) CO3-2 9.26312e-14 7.8776 pmc - R(13C) CH4(aq) 1.10664e-02 -10.176 permil - 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 9.32660e-14 7.9315 pmc @@ -48534,15 +48914,14 @@ 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 O2(aq)/H2O(l) 1 -2.2299e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6872e-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 2.2204e-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 @@ -48560,14 +48939,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.855 Adjusted to redox equilibrium + pe = 11.423 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48581,8 +48960,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.139e-20 - CH4 2.139e-20 2.142e-20 -19.670 -19.669 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.892 -125.891 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) @@ -48611,13 +48990,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.679e-14 - H2 3.839e-14 3.846e-14 -13.416 -13.415 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.552 -65.552 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.951 -67.951 0.001 (0) -[13C](-4) 2.367e-22 - [13C]H4 2.367e-22 2.371e-22 -21.626 -21.625 0.001 (0) +H(0) 2.137e-40 + H2 1.068e-40 1.070e-40 -39.971 -39.971 0.001 (0) +O(0) 7.267e-13 + O2 3.619e-13 3.625e-13 -12.441 -12.441 0.001 (0) + O[18O] 1.444e-15 1.447e-15 -14.840 -14.840 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.848 -127.847 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) @@ -48636,8 +49015,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.953e-33 - [14C]H4 1.953e-33 1.956e-33 -32.709 -32.709 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.931 -138.931 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) @@ -48665,23 +49044,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.951 -67.951 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.952 -70.952 0.001 (0) +[18O](0) 1.447e-15 + O[18O] 1.444e-15 1.447e-15 -14.840 -14.840 0.001 (0) + [18O]2 1.441e-18 1.443e-18 -17.841 -17.841 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.77 -21.63 -2.86 [13C]H4 + [13C]H4(g) -124.99 -127.85 -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) -19.94 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -29.85 -32.71 -2.86 [14C]H4 + [14C]H4(g) -136.07 -138.93 -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) -68.66 -70.95 -2.29 [18O]2 + [18O]2(g) -15.55 -17.84 -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] @@ -48695,14 +49074,14 @@ 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) -123.03 -125.89 -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) -10.27 -13.42 -3.15 H2 + H2(g) -36.82 -39.97 -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) -62.66 -65.55 -2.89 O2 - O[18O](g) -65.36 -68.25 -2.89 O[18O] + O2(g) -9.55 -12.44 -2.89 O2 + O[18O](g) -12.25 -15.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48770,6 +49149,7 @@ Calcite 3.86e-02 R(18O) H2O(l) 1.99520e-03 -4.9864 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil + R(18O) O2(aq) 1.99520e-03 -4.9864 permil R(13C) CO2(aq) 1.10666e-02 -10.158 permil R(14C) CO2(aq) 9.02740e-14 7.6771 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -48779,8 +49159,6 @@ Calcite 3.86e-02 R(18O) CO3-2 1.99520e-03 -4.9864 permil R(13C) CO3-2 1.11469e-02 -2.9792 permil R(14C) CO3-2 9.15881e-14 7.7889 pmc - R(13C) CH4(aq) 1.10666e-02 -10.158 permil - 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 9.22158e-14 7.8422 pmc @@ -48793,15 +49171,14 @@ 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 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 -1.7764e-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 -1.6718e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6471e-09 0 Alpha 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 2.176e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -48819,14 +49196,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.837 Adjusted to redox equilibrium + pe = 11.423 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48840,8 +49217,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.518e-20 - CH4 1.518e-20 1.521e-20 -19.819 -19.818 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.896 -125.895 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) @@ -48870,13 +49247,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.049e-14 - H2 3.524e-14 3.530e-14 -13.453 -13.452 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.478 -65.477 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.877 -67.876 0.001 (0) -[13C](-4) 1.680e-22 - [13C]H4 1.680e-22 1.683e-22 -21.775 -21.774 0.001 (0) +H(0) 2.132e-40 + H2 1.066e-40 1.068e-40 -39.972 -39.972 0.001 (0) +O(0) 7.300e-13 + O2 3.635e-13 3.641e-13 -12.439 -12.439 0.001 (0) + O[18O] 1.451e-15 1.453e-15 -14.838 -14.838 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.852 -127.851 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) @@ -48895,8 +49272,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.371e-33 - [14C]H4 1.371e-33 1.373e-33 -32.863 -32.862 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.940 -138.940 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) @@ -48924,23 +49301,23 @@ 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 -67.877 -67.876 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.878 -70.877 0.001 (0) +[18O](0) 1.454e-15 + O[18O] 1.451e-15 1.453e-15 -14.838 -14.838 0.001 (0) + [18O]2 1.447e-18 1.450e-18 -17.839 -17.839 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) -18.91 -21.77 -2.86 [13C]H4 + [13C]H4(g) -124.99 -127.85 -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) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -30.00 -32.86 -2.86 [14C]H4 + [14C]H4(g) -136.08 -138.94 -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) -68.59 -70.88 -2.29 [18O]2 + [18O]2(g) -15.55 -17.84 -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] @@ -48954,14 +49331,14 @@ 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) -16.96 -19.82 -2.86 CH4 + CH4(g) -123.04 -125.90 -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) -10.30 -13.45 -3.15 H2 + H2(g) -36.82 -39.97 -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) -62.58 -65.48 -2.89 O2 - O[18O](g) -65.28 -68.18 -2.89 O[18O] + O2(g) -9.55 -12.44 -2.89 O2 + O[18O](g) -12.25 -15.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49029,6 +49406,7 @@ Calcite 3.91e-02 R(18O) H2O(l) 1.99520e-03 -4.9862 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil + R(18O) O2(aq) 1.99520e-03 -4.9862 permil R(13C) CO2(aq) 1.10668e-02 -10.14 permil R(14C) CO2(aq) 8.92688e-14 7.5916 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -49038,8 +49416,6 @@ Calcite 3.91e-02 R(18O) CO3-2 1.99520e-03 -4.9862 permil R(13C) CO3-2 1.11471e-02 -2.961 permil R(14C) CO3-2 9.05683e-14 7.7021 pmc - R(13C) CH4(aq) 1.10668e-02 -10.14 permil - 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 9.11890e-14 7.7549 pmc @@ -49052,15 +49428,14 @@ 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 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 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6158e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6604e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.6613e-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 @@ -49078,14 +49453,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.723 Adjusted to redox equilibrium + pe = 11.424 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49099,8 +49474,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.874e-21 - CH4 1.874e-21 1.877e-21 -20.727 -20.727 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.905 -125.904 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) @@ -49129,13 +49504,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.178e-14 - H2 2.089e-14 2.092e-14 -13.680 -13.679 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.024 -65.023 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.423 -67.422 0.001 (0) -[13C](-4) 2.073e-23 - [13C]H4 2.073e-23 2.077e-23 -22.683 -22.683 0.001 (0) +H(0) 2.121e-40 + H2 1.061e-40 1.062e-40 -39.974 -39.974 0.001 (0) +O(0) 7.374e-13 + O2 3.672e-13 3.678e-13 -12.435 -12.434 0.001 (0) + O[18O] 1.465e-15 1.468e-15 -14.834 -14.833 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.861 -127.860 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) @@ -49154,8 +49529,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.673e-34 - [14C]H4 1.673e-34 1.675e-34 -33.777 -33.776 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.954 -138.953 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) @@ -49183,23 +49558,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.423 -67.422 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.424 -70.423 0.001 (0) +[18O](0) 1.468e-15 + O[18O] 1.465e-15 1.468e-15 -14.834 -14.833 0.001 (0) + [18O]2 1.462e-18 1.464e-18 -17.835 -17.834 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.82 -22.68 -2.86 [13C]H4 + [13C]H4(g) -125.00 -127.86 -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) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -30.92 -33.78 -2.86 [14C]H4 + [14C]H4(g) -136.09 -138.95 -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) -68.13 -70.42 -2.29 [18O]2 + [18O]2(g) -15.54 -17.83 -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] @@ -49213,14 +49588,14 @@ 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) -17.87 -20.73 -2.86 CH4 + CH4(g) -123.04 -125.90 -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) -10.53 -13.68 -3.15 H2 + H2(g) -36.82 -39.97 -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) -62.13 -65.02 -2.89 O2 - O[18O](g) -64.83 -67.72 -2.89 O[18O] + O2(g) -9.54 -12.43 -2.89 O2 + O[18O](g) -12.24 -15.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49288,6 +49663,7 @@ Calcite 3.96e-02 R(18O) H2O(l) 1.99520e-03 -4.9861 permil R(18O) OH- 1.92124e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil + R(18O) O2(aq) 1.99520e-03 -4.9861 permil R(13C) CO2(aq) 1.10670e-02 -10.122 permil R(14C) CO2(aq) 8.82858e-14 7.508 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -49297,8 +49673,6 @@ Calcite 3.96e-02 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(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 9.01848e-14 7.6695 pmc @@ -49311,15 +49685,14 @@ 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 O2(aq)/H2O(l) 1 -2.2449e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6517e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6961e-09 0 Alpha 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 -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 @@ -49337,14 +49710,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.581 Adjusted to redox equilibrium + pe = 11.426 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49358,8 +49731,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.379e-22 - CH4 1.379e-22 1.381e-22 -21.861 -21.860 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.916 -125.916 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) @@ -49388,13 +49761,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.176e-14 - H2 1.088e-14 1.090e-14 -13.963 -13.963 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.457 -64.456 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.856 -66.855 0.001 (0) -[13C](-4) 1.526e-24 - [13C]H4 1.526e-24 1.528e-24 -23.817 -23.816 0.001 (0) +H(0) 2.107e-40 + H2 1.054e-40 1.055e-40 -39.977 -39.977 0.001 (0) +O(0) 7.474e-13 + O2 3.722e-13 3.728e-13 -12.429 -12.428 0.001 (0) + O[18O] 1.485e-15 1.488e-15 -14.828 -14.827 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.872 -127.872 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) @@ -49413,8 +49786,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.217e-35 - [14C]H4 1.217e-35 1.219e-35 -34.915 -34.914 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.970 -138.970 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) @@ -49442,23 +49815,23 @@ 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 -66.856 -66.855 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.857 -69.856 0.001 (0) +[18O](0) 1.488e-15 + O[18O] 1.485e-15 1.488e-15 -14.828 -14.827 0.001 (0) + [18O]2 1.482e-18 1.484e-18 -17.829 -17.829 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.96 -23.82 -2.86 [13C]H4 + [13C]H4(g) -125.01 -127.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -32.05 -34.91 -2.86 [14C]H4 + [14C]H4(g) -136.11 -138.97 -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) -67.57 -69.86 -2.29 [18O]2 + [18O]2(g) -15.54 -17.83 -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] @@ -49472,14 +49845,14 @@ 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) -19.00 -21.86 -2.86 CH4 + CH4(g) -123.06 -125.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.81 -13.96 -3.15 H2 + H2(g) -36.83 -39.98 -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) -61.56 -64.46 -2.89 O2 - O[18O](g) -64.26 -67.16 -2.89 O[18O] + O2(g) -9.54 -12.43 -2.89 O2 + O[18O](g) -12.24 -15.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49547,6 +49920,7 @@ Calcite 4.01e-02 R(18O) H2O(l) 1.99520e-03 -4.986 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil + R(18O) O2(aq) 1.99520e-03 -4.986 permil R(13C) CO2(aq) 1.10672e-02 -10.105 permil R(14C) CO2(aq) 8.73241e-14 7.4262 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -49556,8 +49930,6 @@ Calcite 4.01e-02 R(18O) CO3-2 1.99520e-03 -4.986 permil R(13C) CO3-2 1.11475e-02 -2.9258 permil R(14C) CO3-2 8.85953e-14 7.5343 pmc - R(13C) CH4(aq) 1.10672e-02 -10.105 permil - 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 8.92025e-14 7.586 pmc @@ -49570,15 +49942,14 @@ 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 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 -5.6621e-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 -1.7024e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8061e-09 0 Alpha 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 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 @@ -49596,16 +49967,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.938 Adjusted to redox equilibrium + pe = 11.417 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -49617,8 +49988,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.788e-20 - CH4 9.788e-20 9.804e-20 -19.009 -19.009 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.844 -125.843 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) @@ -49647,13 +50018,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.123e-13 - H2 5.616e-14 5.625e-14 -13.251 -13.250 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.883 -65.882 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.282 -68.281 0.001 (0) -[13C](-4) 1.083e-21 - [13C]H4 1.083e-21 1.085e-21 -20.965 -20.965 0.001 (0) +H(0) 2.197e-40 + H2 1.098e-40 1.100e-40 -39.959 -39.959 0.001 (0) +O(0) 6.877e-13 + O2 3.425e-13 3.430e-13 -12.465 -12.465 0.001 (0) + O[18O] 1.367e-15 1.369e-15 -14.864 -14.864 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.800 -127.799 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) @@ -49672,8 +50043,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.547e-33 - [14C]H4 8.547e-33 8.561e-33 -32.068 -32.067 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.903 -138.902 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) @@ -49701,23 +50072,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.282 -68.281 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.283 -71.282 0.001 (0) +[18O](0) 1.369e-15 + O[18O] 1.367e-15 1.369e-15 -14.864 -14.864 0.001 (0) + [18O]2 1.363e-18 1.366e-18 -17.865 -17.865 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) -18.10 -20.96 -2.86 [13C]H4 + [13C]H4(g) -124.94 -127.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.21 -32.07 -2.86 [14C]H4 + [14C]H4(g) -136.04 -138.90 -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) -68.99 -71.28 -2.29 [18O]2 + [18O]2(g) -15.57 -17.86 -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] @@ -49731,14 +50102,14 @@ 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) -16.15 -19.01 -2.86 CH4 + CH4(g) -122.98 -125.84 -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) -10.10 -13.25 -3.15 H2 + H2(g) -36.81 -39.96 -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) -62.99 -65.88 -2.89 O2 - O[18O](g) -65.69 -68.58 -2.89 O[18O] + O2(g) -9.57 -12.46 -2.89 O2 + O[18O](g) -12.27 -15.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49806,6 +50177,7 @@ Calcite 4.06e-02 R(18O) H2O(l) 1.99520e-03 -4.9858 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil + R(18O) O2(aq) 1.99520e-03 -4.9858 permil R(13C) CO2(aq) 1.10674e-02 -10.088 permil R(14C) CO2(aq) 8.63832e-14 7.3462 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -49815,8 +50187,6 @@ Calcite 4.06e-02 R(18O) CO3-2 1.99520e-03 -4.9858 permil R(13C) CO3-2 1.11477e-02 -2.9087 permil R(14C) CO3-2 8.76407e-14 7.4532 pmc - R(13C) CH4(aq) 1.10674e-02 -10.088 permil - 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 8.82413e-14 7.5042 pmc @@ -49829,15 +50199,14 @@ 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 O2(aq)/H2O(l) 1 -2.268e-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 -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 -1.7447e-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 -1.7208e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.3426e-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 @@ -49855,14 +50224,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.945 Adjusted to redox equilibrium + pe = 11.416 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49876,8 +50245,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.119e-19 - CH4 1.119e-19 1.121e-19 -18.951 -18.950 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.841 -125.840 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -49906,13 +50275,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.161e-13 - H2 5.807e-14 5.817e-14 -13.236 -13.235 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.912 -65.911 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.311 -68.310 0.001 (0) -[13C](-4) 1.239e-21 - [13C]H4 1.239e-21 1.241e-21 -20.907 -20.906 0.001 (0) +H(0) 2.201e-40 + H2 1.100e-40 1.102e-40 -39.958 -39.958 0.001 (0) +O(0) 6.850e-13 + O2 3.411e-13 3.417e-13 -12.467 -12.466 0.001 (0) + O[18O] 1.361e-15 1.363e-15 -14.866 -14.865 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.797 -127.796 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) @@ -49931,8 +50300,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.667e-33 - [14C]H4 9.667e-33 9.683e-33 -32.015 -32.014 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.904 -138.903 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) @@ -49960,23 +50329,23 @@ 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 -68.311 -68.310 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.312 -71.311 0.001 (0) +[18O](0) 1.364e-15 + O[18O] 1.361e-15 1.363e-15 -14.866 -14.865 0.001 (0) + [18O]2 1.358e-18 1.360e-18 -17.867 -17.866 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.05 -20.91 -2.86 [13C]H4 + [13C]H4(g) -124.94 -127.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.15 -32.01 -2.86 [14C]H4 + [14C]H4(g) -136.04 -138.90 -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) -69.02 -71.31 -2.29 [18O]2 + [18O]2(g) -15.58 -17.87 -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] @@ -49990,14 +50359,14 @@ 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) -16.09 -18.95 -2.86 CH4 + CH4(g) -122.98 -125.84 -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) -10.09 -13.24 -3.15 H2 + H2(g) -36.81 -39.96 -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) -63.02 -65.91 -2.89 O2 - O[18O](g) -65.72 -68.61 -2.89 O[18O] + O2(g) -9.57 -12.47 -2.89 O2 + O[18O](g) -12.27 -15.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50065,6 +50434,7 @@ Calcite 4.11e-02 R(18O) H2O(l) 1.99520e-03 -4.9857 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil + R(18O) O2(aq) 1.99520e-03 -4.9857 permil R(13C) CO2(aq) 1.10676e-02 -10.071 permil R(14C) CO2(aq) 8.54624e-14 7.2679 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -50074,8 +50444,6 @@ Calcite 4.11e-02 R(18O) CO3-2 1.99520e-03 -4.9857 permil R(13C) CO3-2 1.11479e-02 -2.8921 permil R(14C) CO3-2 8.67065e-14 7.3737 pmc - R(13C) CH4(aq) 1.10676e-02 -10.071 permil - 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 @@ -50088,15 +50456,14 @@ 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 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 -4.774e-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 -1.6411e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5415e-09 0 Alpha 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 -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 @@ -50114,14 +50481,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.779 Adjusted to redox equilibrium + pe = 11.420 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50135,8 +50502,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.249e-21 - CH4 5.249e-21 5.257e-21 -20.280 -20.279 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.871 -125.871 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) @@ -50165,13 +50532,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.405e-14 - H2 2.702e-14 2.707e-14 -13.568 -13.568 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.247 -65.247 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.646 -67.646 0.001 (0) -[13C](-4) 5.809e-23 - [13C]H4 5.809e-23 5.819e-23 -22.236 -22.235 0.001 (0) +H(0) 2.162e-40 + H2 1.081e-40 1.083e-40 -39.966 -39.965 0.001 (0) +O(0) 7.097e-13 + O2 3.535e-13 3.540e-13 -12.452 -12.451 0.001 (0) + O[18O] 1.410e-15 1.413e-15 -14.851 -14.850 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.827 -127.827 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) @@ -50190,8 +50557,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.486e-34 - [14C]H4 4.486e-34 4.493e-34 -33.348 -33.347 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.940 -138.939 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) @@ -50219,23 +50586,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.646 -67.646 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.647 -70.647 0.001 (0) +[18O](0) 1.413e-15 + O[18O] 1.410e-15 1.413e-15 -14.851 -14.850 0.001 (0) + [18O]2 1.407e-18 1.409e-18 -17.852 -17.851 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.38 -22.24 -2.86 [13C]H4 + [13C]H4(g) -124.97 -127.83 -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) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -30.49 -33.35 -2.86 [14C]H4 + [14C]H4(g) -136.08 -138.94 -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) -68.36 -70.65 -2.29 [18O]2 + [18O]2(g) -15.56 -17.85 -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] @@ -50249,14 +50616,14 @@ 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) -17.42 -20.28 -2.86 CH4 + CH4(g) -123.01 -125.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.42 -13.57 -3.15 H2 + H2(g) -36.82 -39.97 -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) -62.35 -65.25 -2.89 O2 - O[18O](g) -65.05 -67.95 -2.89 O[18O] + O2(g) -9.56 -12.45 -2.89 O2 + O[18O](g) -12.26 -15.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50324,6 +50691,7 @@ Calcite 4.16e-02 R(18O) H2O(l) 1.99520e-03 -4.9856 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil + R(18O) O2(aq) 1.99520e-03 -4.9856 permil R(13C) CO2(aq) 1.10678e-02 -10.055 permil R(14C) CO2(aq) 8.45610e-14 7.1912 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -50333,8 +50701,6 @@ Calcite 4.16e-02 R(18O) CO3-2 1.99520e-03 -4.9856 permil R(13C) CO3-2 1.11480e-02 -2.8758 permil R(14C) CO3-2 8.57919e-14 7.2959 pmc - R(13C) CH4(aq) 1.10678e-02 -10.055 permil - R(14C) CH4(aq) 8.45610e-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 @@ -50347,15 +50713,14 @@ 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 O2(aq)/H2O(l) 1 -2.2736e-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 -2.7756e-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 -1.5863e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4898e-09 0 Alpha 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 1.4877e-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 @@ -50373,14 +50738,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.818 Adjusted to redox equilibrium + pe = 11.419 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50394,8 +50759,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.073e-20 - CH4 1.073e-20 1.074e-20 -19.970 -19.969 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.864 -125.863 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) @@ -50424,13 +50789,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.462e-14 - H2 3.231e-14 3.236e-14 -13.491 -13.490 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.403 -65.402 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.802 -67.801 0.001 (0) -[13C](-4) 1.187e-22 - [13C]H4 1.187e-22 1.189e-22 -21.925 -21.925 0.001 (0) +H(0) 2.171e-40 + H2 1.086e-40 1.087e-40 -39.964 -39.964 0.001 (0) +O(0) 7.038e-13 + O2 3.505e-13 3.511e-13 -12.455 -12.455 0.001 (0) + O[18O] 1.399e-15 1.401e-15 -14.854 -14.854 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.820 -127.819 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) @@ -50449,8 +50814,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.071e-34 - [14C]H4 9.071e-34 9.086e-34 -33.042 -33.042 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.937 -138.936 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) @@ -50478,23 +50843,23 @@ 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 -67.802 -67.801 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.803 -70.802 0.001 (0) +[18O](0) 1.401e-15 + O[18O] 1.399e-15 1.401e-15 -14.854 -14.854 0.001 (0) + [18O]2 1.395e-18 1.398e-18 -17.855 -17.855 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) -19.06 -21.92 -2.86 [13C]H4 + [13C]H4(g) -124.96 -127.82 -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) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -30.18 -33.04 -2.86 [14C]H4 + [14C]H4(g) -136.08 -138.94 -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) -68.51 -70.80 -2.29 [18O]2 + [18O]2(g) -15.56 -17.85 -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] @@ -50508,14 +50873,14 @@ 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) -17.11 -19.97 -2.86 CH4 + CH4(g) -123.00 -125.86 -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) -10.34 -13.49 -3.15 H2 + H2(g) -36.81 -39.96 -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) -62.51 -65.40 -2.89 O2 - O[18O](g) -65.21 -68.10 -2.89 O[18O] + O2(g) -9.56 -12.45 -2.89 O2 + O[18O](g) -12.26 -15.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50583,6 +50948,7 @@ Calcite 4.21e-02 R(18O) H2O(l) 1.99520e-03 -4.9854 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil + R(18O) O2(aq) 1.99520e-03 -4.9854 permil R(13C) CO2(aq) 1.10680e-02 -10.039 permil R(14C) CO2(aq) 8.36784e-14 7.1162 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -50592,8 +50958,6 @@ Calcite 4.21e-02 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(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 @@ -50606,15 +50970,14 @@ 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 O2(aq)/H2O(l) 1 -2.2675e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5711e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6791e-09 0 Alpha 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 2.2204e-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 @@ -50632,14 +50995,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.941 Adjusted to redox equilibrium + pe = 11.415 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50653,8 +51016,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.037e-19 - CH4 1.037e-19 1.039e-19 -18.984 -18.983 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.835 -125.834 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) @@ -50683,13 +51046,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.140e-13 - H2 5.698e-14 5.707e-14 -13.244 -13.244 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.895 -65.895 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.294 -68.294 0.001 (0) -[13C](-4) 1.148e-21 - [13C]H4 1.148e-21 1.150e-21 -20.940 -20.939 0.001 (0) +H(0) 2.209e-40 + H2 1.104e-40 1.106e-40 -39.957 -39.956 0.001 (0) +O(0) 6.802e-13 + O2 3.388e-13 3.393e-13 -12.470 -12.469 0.001 (0) + O[18O] 1.352e-15 1.354e-15 -14.869 -14.868 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.790 -127.790 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) @@ -50708,8 +51071,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.679e-33 - [14C]H4 8.679e-33 8.693e-33 -32.062 -32.061 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.912 -138.911 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) @@ -50737,23 +51100,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.294 -68.294 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.295 -71.295 0.001 (0) +[18O](0) 1.354e-15 + O[18O] 1.352e-15 1.354e-15 -14.869 -14.868 0.001 (0) + [18O]2 1.349e-18 1.351e-18 -17.870 -17.869 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) -18.08 -20.94 -2.86 [13C]H4 + [13C]H4(g) -124.93 -127.79 -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) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -29.20 -32.06 -2.86 [14C]H4 + [14C]H4(g) -136.05 -138.91 -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) -69.00 -71.29 -2.29 [18O]2 + [18O]2(g) -15.58 -17.87 -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] @@ -50767,14 +51130,14 @@ 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) -16.12 -18.98 -2.86 CH4 + CH4(g) -122.97 -125.83 -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) -10.09 -13.24 -3.15 H2 + H2(g) -36.81 -39.96 -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) -63.00 -65.89 -2.89 O2 - O[18O](g) -65.70 -68.59 -2.89 O[18O] + O2(g) -9.58 -12.47 -2.89 O2 + O[18O](g) -12.28 -15.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50838,10 +51201,11 @@ 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 7.1446 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(18O) O2(aq) 1.99520e-03 -4.9853 permil R(13C) CO2(aq) 1.10681e-02 -10.024 permil R(14C) CO2(aq) 8.28140e-14 7.0427 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -50851,8 +51215,6 @@ Calcite 4.26e-02 R(18O) CO3-2 1.99520e-03 -4.9853 permil R(13C) CO3-2 1.11484e-02 -2.8441 permil R(14C) CO3-2 8.40195e-14 7.1452 pmc - R(13C) CH4(aq) 1.10681e-02 -10.024 permil - 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 8.45953e-14 7.1942 pmc @@ -50865,15 +51227,14 @@ 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 O2(aq)/H2O(l) 1 -2.2342e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-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 -1.5897e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5595e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.218e-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 @@ -50891,14 +51252,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.784 Adjusted to redox equilibrium + pe = 11.420 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50912,8 +51273,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.805e-21 - CH4 5.805e-21 5.815e-21 -20.236 -20.235 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.871 -125.870 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) @@ -50942,13 +51303,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.543e-14 - H2 2.771e-14 2.776e-14 -13.557 -13.557 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.269 -65.269 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) -[13C](-4) 6.425e-23 - [13C]H4 6.425e-23 6.436e-23 -22.192 -22.191 0.001 (0) +H(0) 2.163e-40 + H2 1.082e-40 1.083e-40 -39.966 -39.965 0.001 (0) +O(0) 7.092e-13 + O2 3.532e-13 3.538e-13 -12.452 -12.451 0.001 (0) + O[18O] 1.409e-15 1.412e-15 -14.851 -14.850 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.827 -127.826 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) @@ -50967,8 +51328,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.808e-34 - [14C]H4 4.808e-34 4.816e-34 -33.318 -33.317 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.953 -138.952 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) @@ -50996,23 +51357,23 @@ 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 -67.668 -67.668 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.669 -70.669 0.001 (0) +[18O](0) 1.412e-15 + O[18O] 1.409e-15 1.412e-15 -14.851 -14.850 0.001 (0) + [18O]2 1.406e-18 1.408e-18 -17.852 -17.851 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.33 -22.19 -2.86 [13C]H4 + [13C]H4(g) -124.97 -127.83 -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) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -30.46 -33.32 -2.86 [14C]H4 + [14C]H4(g) -136.09 -138.95 -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) -68.38 -70.67 -2.29 [18O]2 + [18O]2(g) -15.56 -17.85 -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] @@ -51026,14 +51387,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.38 -20.24 -2.86 CH4 + CH4(g) -123.01 -125.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.41 -13.56 -3.15 H2 + H2(g) -36.82 -39.97 -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) -62.38 -65.27 -2.89 O2 - O[18O](g) -65.08 -67.97 -2.89 O[18O] + O2(g) -9.56 -12.45 -2.89 O2 + O[18O](g) -12.26 -15.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51101,6 +51462,7 @@ Calcite 4.31e-02 R(18O) H2O(l) 1.99520e-03 -4.9851 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil + R(18O) O2(aq) 1.99520e-03 -4.9851 permil R(13C) CO2(aq) 1.10683e-02 -10.009 permil R(14C) CO2(aq) 8.19673e-14 6.9707 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -51110,8 +51472,6 @@ Calcite 4.31e-02 R(18O) CO3-2 1.99520e-03 -4.9851 permil R(13C) CO3-2 1.11486e-02 -2.8288 permil R(14C) CO3-2 8.31605e-14 7.0721 pmc - R(13C) CH4(aq) 1.10683e-02 -10.009 permil - 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 8.37304e-14 7.1206 pmc @@ -51124,15 +51484,14 @@ 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 O2(aq)/H2O(l) 1 -2.2389e-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 -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 -1.7663e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7365e-09 0 Alpha 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 -7.9936e-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 @@ -51150,14 +51509,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.447 Adjusted to redox equilibrium + pe = 11.422 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51171,8 +51530,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.165e-23 - CH4 1.165e-23 1.166e-23 -22.934 -22.933 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.891 -125.890 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) @@ -51201,13 +51560,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.173e-14 - H2 5.865e-15 5.875e-15 -14.232 -14.231 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.920 -63.920 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.319 -66.319 0.001 (0) -[13C](-4) 1.289e-25 - [13C]H4 1.289e-25 1.291e-25 -24.890 -24.889 0.001 (0) +H(0) 2.139e-40 + H2 1.069e-40 1.071e-40 -39.971 -39.970 0.001 (0) +O(0) 7.256e-13 + O2 3.614e-13 3.620e-13 -12.442 -12.441 0.001 (0) + O[18O] 1.442e-15 1.444e-15 -14.841 -14.840 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.847 -127.846 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) @@ -51226,8 +51585,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.546e-37 - [14C]H4 9.546e-37 9.561e-37 -36.020 -36.019 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.977 -138.976 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) @@ -51255,23 +51614,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.319 -66.319 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.320 -69.320 0.001 (0) +[18O](0) 1.445e-15 + O[18O] 1.442e-15 1.444e-15 -14.841 -14.840 0.001 (0) + [18O]2 1.438e-18 1.441e-18 -17.842 -17.841 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.03 -24.89 -2.86 [13C]H4 + [13C]H4(g) -124.99 -127.85 -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) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -33.16 -36.02 -2.86 [14C]H4 + [14C]H4(g) -136.12 -138.98 -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) -67.03 -69.32 -2.29 [18O]2 + [18O]2(g) -15.55 -17.84 -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] @@ -51285,14 +51644,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.07 -22.93 -2.86 CH4 + CH4(g) -123.03 -125.89 -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) -11.08 -14.23 -3.15 H2 + H2(g) -36.82 -39.97 -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) -61.03 -63.92 -2.89 O2 - O[18O](g) -63.73 -66.62 -2.89 O[18O] + O2(g) -9.55 -12.44 -2.89 O2 + O[18O](g) -12.25 -15.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51360,17 +51719,16 @@ Calcite 4.36e-02 R(18O) H2O(l) 1.99520e-03 -4.985 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil + R(18O) O2(aq) 1.99520e-03 -4.985 permil R(13C) CO2(aq) 1.10685e-02 -9.9936 permil R(14C) CO2(aq) 8.11377e-14 6.9001 pmc R(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) 8.11377e-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 8.28830e-14 7.0485 pmc @@ -51383,15 +51741,14 @@ 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 O2(aq)/H2O(l) 1 -2.2496e-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 -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 -1.5468e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5166e-09 0 Alpha 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 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 @@ -51409,14 +51766,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.134 Adjusted to redox equilibrium + pe = 11.423 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51430,8 +51787,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.633e-26 - CH4 3.633e-26 3.639e-26 -25.440 -25.439 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.894 -125.893 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) @@ -51460,13 +51817,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.772e-15 - H2 1.386e-15 1.388e-15 -14.858 -14.858 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.667 -62.667 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.066 -65.066 0.001 (0) -[13C](-4) 4.021e-28 - [13C]H4 4.021e-28 4.027e-28 -27.396 -27.395 0.001 (0) +H(0) 2.135e-40 + H2 1.067e-40 1.069e-40 -39.972 -39.971 0.001 (0) +O(0) 7.281e-13 + O2 3.626e-13 3.632e-13 -12.441 -12.440 0.001 (0) + O[18O] 1.447e-15 1.449e-15 -14.840 -14.839 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.849 -127.849 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) @@ -51485,8 +51842,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.947e-39 - [14C]H4 2.947e-39 2.952e-39 -38.531 -38.530 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.984 -138.984 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) @@ -51514,23 +51871,23 @@ 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 -65.066 -65.066 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.067 -68.067 0.001 (0) +[18O](0) 1.450e-15 + O[18O] 1.447e-15 1.449e-15 -14.840 -14.839 0.001 (0) + [18O]2 1.443e-18 1.446e-18 -17.841 -17.840 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) -24.53 -27.39 -2.86 [13C]H4 + [13C]H4(g) -124.99 -127.85 -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) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -35.67 -38.53 -2.86 [14C]H4 + [14C]H4(g) -136.12 -138.98 -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) -65.78 -68.07 -2.29 [18O]2 + [18O]2(g) -15.55 -17.84 -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] @@ -51544,14 +51901,14 @@ 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) -22.58 -25.44 -2.86 CH4 + CH4(g) -123.03 -125.89 -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) -11.71 -14.86 -3.15 H2 + H2(g) -36.82 -39.97 -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) -59.77 -62.67 -2.89 O2 - O[18O](g) -62.47 -65.37 -2.89 O[18O] + O2(g) -9.55 -12.44 -2.89 O2 + O[18O](g) -12.25 -15.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51619,6 +51976,7 @@ Calcite 4.41e-02 R(18O) H2O(l) 1.99520e-03 -4.9849 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil + R(18O) O2(aq) 1.99520e-03 -4.9849 permil R(13C) CO2(aq) 1.10686e-02 -9.979 permil R(14C) CO2(aq) 8.03248e-14 6.831 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -51628,8 +51986,6 @@ Calcite 4.41e-02 R(18O) CO3-2 1.99520e-03 -4.9849 permil R(13C) CO3-2 1.11489e-02 -2.7991 permil R(14C) CO3-2 8.14941e-14 6.9304 pmc - R(13C) CH4(aq) 1.10686e-02 -9.979 permil - 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 @@ -51642,15 +51998,14 @@ 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 O2(aq)/H2O(l) 1 -2.238e-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 -4.5519e-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 -1.4811e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5808e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-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 @@ -51668,16 +52023,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.712 Adjusted to redox equilibrium + pe = 11.420 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51689,8 +52044,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.515e-21 - CH4 1.515e-21 1.517e-21 -20.820 -20.819 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.871 -125.870 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) @@ -51719,13 +52074,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.961e-14 - H2 1.981e-14 1.984e-14 -13.703 -13.702 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.978 -64.977 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.377 -67.376 0.001 (0) -[13C](-4) 1.677e-23 - [13C]H4 1.677e-23 1.679e-23 -22.776 -22.775 0.001 (0) +H(0) 2.163e-40 + H2 1.082e-40 1.083e-40 -39.966 -39.965 0.001 (0) +O(0) 7.092e-13 + O2 3.532e-13 3.538e-13 -12.452 -12.451 0.001 (0) + O[18O] 1.409e-15 1.412e-15 -14.851 -14.850 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.827 -127.826 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) @@ -51744,8 +52099,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.217e-34 - [14C]H4 1.217e-34 1.219e-34 -33.915 -33.914 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.966 -138.965 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) @@ -51773,23 +52128,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.377 -67.376 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.378 -70.377 0.001 (0) +[18O](0) 1.412e-15 + O[18O] 1.409e-15 1.412e-15 -14.851 -14.850 0.001 (0) + [18O]2 1.406e-18 1.408e-18 -17.852 -17.851 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.91 -22.77 -2.86 [13C]H4 + [13C]H4(g) -124.97 -127.83 -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) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -31.05 -33.91 -2.86 [14C]H4 + [14C]H4(g) -136.11 -138.97 -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) -68.09 -70.38 -2.29 [18O]2 + [18O]2(g) -15.56 -17.85 -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] @@ -51803,14 +52158,14 @@ 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) -17.96 -20.82 -2.86 CH4 + CH4(g) -123.01 -125.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.55 -13.70 -3.15 H2 + H2(g) -36.82 -39.97 -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) -62.08 -64.98 -2.89 O2 - O[18O](g) -64.78 -67.68 -2.89 O[18O] + O2(g) -9.56 -12.45 -2.89 O2 + O[18O](g) -12.26 -15.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51878,6 +52233,7 @@ Calcite 4.46e-02 R(18O) H2O(l) 1.99520e-03 -4.9847 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil + R(18O) O2(aq) 1.99520e-03 -4.9847 permil R(13C) CO2(aq) 1.10688e-02 -9.9647 permil R(14C) CO2(aq) 7.95280e-14 6.7632 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -51887,8 +52243,6 @@ Calcite 4.46e-02 R(18O) CO3-2 1.99520e-03 -4.9847 permil R(13C) CO3-2 1.11491e-02 -2.7846 permil R(14C) CO3-2 8.06857e-14 6.8617 pmc - R(13C) CH4(aq) 1.10688e-02 -9.9647 permil - 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 8.12386e-14 6.9087 pmc @@ -51901,15 +52255,14 @@ 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 O2(aq)/H2O(l) 1 -2.2653e-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 -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 -1.5452e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.577e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 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 @@ -51927,14 +52280,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.687 Adjusted to redox equilibrium + pe = 11.419 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51948,8 +52301,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.599e-22 - CH4 9.599e-22 9.615e-22 -21.018 -21.017 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.864 -125.863 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) @@ -51978,13 +52331,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.534e-14 - H2 1.767e-14 1.770e-14 -13.753 -13.752 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.878 -64.878 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.277 -67.277 0.001 (0) -[13C](-4) 1.062e-23 - [13C]H4 1.062e-23 1.064e-23 -22.974 -22.973 0.001 (0) +H(0) 2.172e-40 + H2 1.086e-40 1.088e-40 -39.964 -39.964 0.001 (0) +O(0) 7.037e-13 + O2 3.504e-13 3.510e-13 -12.455 -12.455 0.001 (0) + O[18O] 1.398e-15 1.401e-15 -14.854 -14.854 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.820 -127.819 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) @@ -52003,8 +52356,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 7.634e-35 - [14C]H4 7.634e-35 7.646e-35 -34.117 -34.117 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.963 -138.963 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) @@ -52032,23 +52385,23 @@ 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 -67.277 -67.277 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.279 -70.278 0.001 (0) +[18O](0) 1.401e-15 + O[18O] 1.398e-15 1.401e-15 -14.854 -14.854 0.001 (0) + [18O]2 1.395e-18 1.397e-18 -17.855 -17.855 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) -20.11 -22.97 -2.86 [13C]H4 + [13C]H4(g) -124.96 -127.82 -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) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -31.26 -34.12 -2.86 [14C]H4 + [14C]H4(g) -136.10 -138.96 -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) -67.99 -70.28 -2.29 [18O]2 + [18O]2(g) -15.56 -17.85 -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] @@ -52062,14 +52415,14 @@ 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) -18.16 -21.02 -2.86 CH4 + CH4(g) -123.00 -125.86 -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) -10.60 -13.75 -3.15 H2 + H2(g) -36.81 -39.96 -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) -61.99 -64.88 -2.89 O2 - O[18O](g) -64.69 -67.58 -2.89 O[18O] + O2(g) -9.56 -12.45 -2.89 O2 + O[18O](g) -12.26 -15.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52137,6 +52490,7 @@ Calcite 4.51e-02 R(18O) H2O(l) 1.99520e-03 -4.9846 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil + R(18O) O2(aq) 1.99520e-03 -4.9846 permil R(13C) CO2(aq) 1.10690e-02 -9.9506 permil R(14C) CO2(aq) 7.87468e-14 6.6968 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -52146,8 +52500,6 @@ Calcite 4.51e-02 R(18O) CO3-2 1.99520e-03 -4.9846 permil R(13C) CO3-2 1.11492e-02 -2.7705 permil R(14C) CO3-2 7.98932e-14 6.7943 pmc - R(13C) CH4(aq) 1.10690e-02 -9.9506 permil - 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 6.8408 pmc @@ -52160,15 +52512,14 @@ 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 O2(aq)/H2O(l) 1 -2.2362e-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 -1.7404e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5691e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.3323e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-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 @@ -52186,14 +52537,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.407 Adjusted to redox equilibrium + pe = 11.420 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52207,8 +52558,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.562e-24 - CH4 5.562e-24 5.572e-24 -23.255 -23.254 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.872 -125.871 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) @@ -52237,13 +52588,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.752e-15 - H2 4.876e-15 4.884e-15 -14.312 -14.311 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.760 -63.759 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.159 -66.158 0.001 (0) -[13C](-4) 6.157e-26 - [13C]H4 6.157e-26 6.167e-26 -25.211 -25.210 0.001 (0) +H(0) 2.161e-40 + H2 1.081e-40 1.083e-40 -39.966 -39.966 0.001 (0) +O(0) 7.103e-13 + O2 3.537e-13 3.543e-13 -12.451 -12.451 0.001 (0) + O[18O] 1.411e-15 1.414e-15 -14.850 -14.850 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.828 -127.827 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) @@ -52262,8 +52613,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.380e-37 - [14C]H4 4.380e-37 4.387e-37 -36.358 -36.358 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.976 -138.975 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) @@ -52291,23 +52642,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.159 -66.158 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.160 -69.159 0.001 (0) +[18O](0) 1.414e-15 + O[18O] 1.411e-15 1.414e-15 -14.850 -14.850 0.001 (0) + [18O]2 1.408e-18 1.410e-18 -17.851 -17.851 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.35 -25.21 -2.86 [13C]H4 + [13C]H4(g) -124.97 -127.83 -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) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -33.50 -36.36 -2.86 [14C]H4 + [14C]H4(g) -136.12 -138.98 -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) -66.87 -69.16 -2.29 [18O]2 + [18O]2(g) -15.56 -17.85 -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] @@ -52321,14 +52672,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.39 -23.25 -2.86 CH4 + CH4(g) -123.01 -125.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.16 -14.31 -3.15 H2 + H2(g) -36.82 -39.97 -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) -60.87 -63.76 -2.89 O2 - O[18O](g) -63.57 -66.46 -2.89 O[18O] + O2(g) -9.56 -12.45 -2.89 O2 + O[18O](g) -12.26 -15.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52408,7 +52759,7 @@ Calcite 4.56e-02 R(14C) CO3-2 7.91161e-14 6.7282 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11875e-02 0.6546 permil - R(14C) Calcite 7.96583e-14 6.7743 pmc + R(14C) Calcite 7.96582e-14 6.7743 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52418,12 +52769,12 @@ Calcite 4.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2399e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-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 -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 -1.7211e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6848e-09 0 Alpha 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 @@ -52443,16 +52794,16 @@ 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 = 11.423 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52465,7 +52816,7 @@ 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 -123.711 -123.710 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.894 -125.893 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) @@ -52494,13 +52845,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.499e-40 - H2 3.749e-40 3.756e-40 -39.426 -39.425 0.001 (0) -O(0) 5.901e-14 - O2 2.939e-14 2.944e-14 -13.532 -13.531 0.001 (0) - O[18O] 1.173e-16 1.175e-16 -15.931 -15.930 0.001 (0) +H(0) 2.135e-40 + H2 1.067e-40 1.069e-40 -39.972 -39.971 0.001 (0) +O(0) 7.282e-13 + O2 3.627e-13 3.633e-13 -12.441 -12.440 0.001 (0) + O[18O] 1.447e-15 1.450e-15 -14.839 -14.839 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.667 -125.666 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.850 -127.849 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) @@ -52520,7 +52871,7 @@ O(0) 5.901e-14 H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.819 -136.818 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.002 -139.001 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) @@ -52548,23 +52899,23 @@ O(0) 5.901e-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) 1.175e-16 - O[18O] 1.173e-16 1.175e-16 -15.931 -15.930 0.001 (0) - [18O]2 1.170e-19 1.172e-19 -18.932 -18.931 0.001 (0) +[18O](0) 1.450e-15 + O[18O] 1.447e-15 1.450e-15 -14.839 -14.839 0.001 (0) + [18O]2 1.444e-18 1.446e-18 -17.841 -17.840 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) -122.81 -125.67 -2.86 [13C]H4 + [13C]H4(g) -124.99 -127.85 -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) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 + [14C]H4(g) -136.14 -139.00 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -16.64 -18.93 -2.29 [18O]2 + [18O]2(g) -15.55 -17.84 -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] @@ -52578,14 +52929,14 @@ O(0) 5.901e-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) -123.03 -125.89 -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) -36.28 -39.43 -3.15 H2 + H2(g) -36.82 -39.97 -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) -10.64 -13.53 -2.89 O2 - O[18O](g) -13.34 -16.23 -2.89 O[18O] + O2(g) -9.55 -12.44 -2.89 O2 + O[18O](g) -12.25 -15.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52675,12 +53026,12 @@ Calcite 4.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2634e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.243e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-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 -1.6811e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.781e-09 0 Alpha 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 @@ -52700,14 +53051,14 @@ 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 = 11.428 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52722,7 +53073,7 @@ 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 -124.111 -124.111 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.936 -125.935 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) @@ -52751,13 +53102,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.955e-40 - H2 2.978e-40 2.983e-40 -39.526 -39.525 0.001 (0) -O(0) 9.357e-14 - O2 4.660e-14 4.667e-14 -13.332 -13.331 0.001 (0) - O[18O] 1.859e-16 1.862e-16 -15.731 -15.730 0.001 (0) +H(0) 2.084e-40 + H2 1.042e-40 1.044e-40 -39.982 -39.981 0.001 (0) +O(0) 7.641e-13 + O2 3.805e-13 3.812e-13 -12.420 -12.419 0.001 (0) + O[18O] 1.519e-15 1.521e-15 -14.819 -14.818 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.067 -126.067 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.891 -127.891 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) @@ -52777,7 +53128,7 @@ O(0) 9.357e-14 H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.224 -137.223 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.048 -139.047 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) @@ -52805,23 +53156,23 @@ O(0) 9.357e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.863e-16 - O[18O] 1.859e-16 1.862e-16 -15.731 -15.730 0.001 (0) - [18O]2 1.855e-19 1.858e-19 -18.732 -18.731 0.001 (0) +[18O](0) 1.522e-15 + O[18O] 1.519e-15 1.521e-15 -14.819 -14.818 0.001 (0) + [18O]2 1.515e-18 1.517e-18 -17.820 -17.819 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** 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) -125.03 -127.89 -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) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -134.36 -137.22 -2.86 [14C]H4 + [14C]H4(g) -136.19 -139.05 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -16.44 -18.73 -2.29 [18O]2 + [18O]2(g) -15.53 -17.82 -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] @@ -52835,14 +53186,14 @@ O(0) 9.357e-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) -123.07 -125.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 + H2(g) -36.83 -39.98 -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) -10.44 -13.33 -2.89 O2 - O[18O](g) -13.14 -16.03 -2.89 O[18O] + O2(g) -9.53 -12.42 -2.89 O2 + O[18O](g) -12.23 -15.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52932,12 +53283,12 @@ Calcite 4.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2446e-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 -6.5503e-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 -1.6153e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7176e-09 0 Alpha 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 @@ -52957,14 +53308,14 @@ 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 = 11.434 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52979,7 +53330,7 @@ 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 -124.455 -124.455 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.986 -125.985 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) @@ -53008,13 +53359,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.886e-40 - H2 2.443e-40 2.447e-40 -39.612 -39.611 0.001 (0) -O(0) 1.390e-13 - O2 6.922e-14 6.934e-14 -13.160 -13.159 0.001 (0) - O[18O] 2.762e-16 2.767e-16 -15.559 -15.558 0.001 (0) +H(0) 2.024e-40 + H2 1.012e-40 1.014e-40 -39.995 -39.994 0.001 (0) +O(0) 8.099e-13 + O2 4.033e-13 4.040e-13 -12.394 -12.394 0.001 (0) + O[18O] 1.609e-15 1.612e-15 -14.793 -14.793 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 -127.942 -127.941 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) @@ -53034,7 +53385,7 @@ O(0) 1.390e-13 H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.572 -137.571 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.102 -139.102 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) @@ -53062,23 +53413,23 @@ O(0) 1.390e-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) 2.768e-16 - O[18O] 2.762e-16 2.767e-16 -15.559 -15.558 0.001 (0) - [18O]2 2.756e-19 2.760e-19 -18.560 -18.559 0.001 (0) +[18O](0) 1.613e-15 + O[18O] 1.609e-15 1.612e-15 -14.793 -14.793 0.001 (0) + [18O]2 1.606e-18 1.608e-18 -17.794 -17.794 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 + [13C]H4(g) -125.08 -127.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -134.71 -137.57 -2.86 [14C]H4 + [14C]H4(g) -136.24 -139.10 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -15.50 -17.79 -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] @@ -53092,14 +53443,14 @@ O(0) 1.390e-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) -123.13 -125.99 -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) -36.46 -39.61 -3.15 H2 + H2(g) -36.84 -39.99 -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) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -9.50 -12.39 -2.89 O2 + O[18O](g) -12.20 -15.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53163,7 +53514,7 @@ 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 @@ -53189,12 +53540,12 @@ Calcite 4.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2591e-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 -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 -1.6639e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6932e-09 0 Alpha 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 @@ -53214,16 +53565,16 @@ 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 = 11.429 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 + Iterations = 2 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -53236,7 +53587,7 @@ 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 -125.945 -125.944 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) @@ -53265,13 +53616,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.737e-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) 2.073e-40 + H2 1.036e-40 1.038e-40 -39.984 -39.984 0.001 (0) +O(0) 7.723e-13 + O2 3.846e-13 3.853e-13 -12.415 -12.414 0.001 (0) + O[18O] 1.535e-15 1.537e-15 -14.814 -14.813 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.132 -126.132 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.901 -127.900 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) @@ -53291,7 +53642,7 @@ O(0) 1.008e-13 H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.297 -137.296 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.065 -139.065 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) @@ -53319,23 +53670,23 @@ O(0) 1.008e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 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) 1.538e-15 + O[18O] 1.535e-15 1.537e-15 -14.814 -14.813 0.001 (0) + [18O]2 1.531e-18 1.534e-18 -17.815 -17.814 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 + [13C]H4(g) -125.04 -127.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -134.44 -137.30 -2.86 [14C]H4 + [14C]H4(g) -136.20 -139.06 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -15.52 -17.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53349,14 +53700,14 @@ 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) -123.08 -125.94 -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) -36.39 -39.54 -3.15 H2 + H2(g) -36.83 -39.98 -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) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -9.52 -12.41 -2.89 O2 + O[18O](g) -12.22 -15.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53433,7 +53784,7 @@ Calcite 4.76e-02 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(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.11881e-02 0.70766 permil R(14C) Calcite 7.66750e-14 6.5206 pmc @@ -53446,12 +53797,12 @@ Calcite 4.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2845e-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 -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 -1.6024e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5639e-09 0 Alpha 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 @@ -53471,14 +53822,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = 11.434 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Electrical balance (eq) = 3.530e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53493,7 +53844,7 @@ 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 -124.441 -124.440 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.983 -125.983 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) @@ -53522,13 +53873,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.927e-40 - H2 2.464e-40 2.468e-40 -39.608 -39.608 0.001 (0) -O(0) 1.367e-13 - O2 6.807e-14 6.818e-14 -13.167 -13.166 0.001 (0) - O[18O] 2.716e-16 2.721e-16 -15.566 -15.565 0.001 (0) +H(0) 2.027e-40 + H2 1.014e-40 1.015e-40 -39.994 -39.993 0.001 (0) +O(0) 8.074e-13 + O2 4.021e-13 4.027e-13 -12.396 -12.395 0.001 (0) + O[18O] 1.604e-15 1.607e-15 -14.795 -14.794 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.397 -126.396 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.939 -127.939 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) @@ -53548,7 +53899,7 @@ O(0) 1.367e-13 H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.565 -137.565 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.108 -139.107 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) @@ -53576,23 +53927,23 @@ O(0) 1.367e-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) 2.722e-16 - O[18O] 2.716e-16 2.721e-16 -15.566 -15.565 0.001 (0) - [18O]2 2.710e-19 2.714e-19 -18.567 -18.566 0.001 (0) +[18O](0) 1.608e-15 + O[18O] 1.604e-15 1.607e-15 -14.795 -14.794 0.001 (0) + [18O]2 1.601e-18 1.603e-18 -17.796 -17.795 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]H4(g) -125.08 -127.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]H4(g) -136.25 -139.11 -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) -16.28 -18.57 -2.29 [18O]2 + [18O]2(g) -15.50 -17.80 -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] @@ -53606,14 +53957,14 @@ O(0) 1.367e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 + CH4(g) -123.12 -125.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + H2(g) -36.84 -39.99 -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) -10.27 -13.17 -2.89 O2 - O[18O](g) -12.97 -15.87 -2.89 O[18O] + O2(g) -9.50 -12.39 -2.89 O2 + O[18O](g) -12.20 -15.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53627,6 +53978,6 @@ Reading input data for simulation 114. -------------------------------------- ------------------------------- -End of Run after 0.714 Seconds. +End of Run after 0.967 Seconds. -------------------------------