From 06427496311ad63a5cb3e06bc71784f126cc61d9 Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Tue, 6 Mar 2012 23:42:49 +0000 Subject: [PATCH] Merged ErrorHandling 6119-6268 changes. All reactant structs have been removed. Tony's pressure uses mu in pressure term of log_k. Test cases run, discriminant check at 1e-8. Still want to optimize out some k_temp calls and checks for same T, P, mu. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6269 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- ex1.out | 20 +- ex10.out | 28 +- ex11.out | 20 +- ex11adv.sel | 6 +- ex11trn.sel | 186 +- ex12.sel | 120 +- ex12a.sel | 152 +- ex13a.out | 12 +- ex13ac.out | 12 +- ex13b.out | 12 +- ex13c.out | 12 +- ex14.out | 34 +- ex15.sel | 12 +- ex16.out | 16 +- ex17.out | 20 +- ex17b.out | 640 +-- ex18.out | 16 +- ex2.out | 1356 +++--- ex2.sel | 102 +- ex20a.out | 78 +- ex20b.out | 11806 +++++++++++++++++++++++----------------------- ex21_radial.out | 18 +- ex3.out | 184 +- ex4.out | 44 +- ex5.out | 56 +- ex6.out | 492 +- ex6A-B.sel | 38 +- ex7.out | 306 +- ex7.sel | 6 +- ex8.out | 324 +- ex8.sel | 12 +- ex9.out | 110 +- 32 files changed, 8076 insertions(+), 8174 deletions(-) diff --git a/ex1.out b/ex1.out index 2d5ebd88..619e0454 100644 --- a/ex1.out +++ b/ex1.out @@ -150,13 +150,13 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 C(4) 2.180e-03 - HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.63 + HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.96 MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 (0) NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 (0) MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 (0) NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 (0) CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 (0) - CO3-2 3.821e-05 7.959e-06 -4.418 -5.099 -0.681 -2.43 + CO3-2 3.821e-05 7.959e-06 -4.418 -5.099 -0.681 -1.08 CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 (0) UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025 (0) @@ -167,14 +167,14 @@ C(4) 2.180e-03 FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067 (0) FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127 (0) Ca 1.066e-02 - Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -16.48 + Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -15.13 CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 (0) CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 (0) CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 18.16 + Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 18.49 MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127 (0) MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067 (0) MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127 (0) @@ -207,11 +207,11 @@ Fe(3) 3.711e-08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 (0) K 1.058e-02 - K+ 1.042e-02 6.495e-03 -1.982 -2.187 -0.205 9.37 + K+ 1.042e-02 6.495e-03 -1.982 -2.187 -0.205 9.70 KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0) KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 (0) Mg 5.507e-02 - Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -19.80 + Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -18.45 MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 (0) MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 (0) @@ -229,14 +229,14 @@ Mn(2) 3.773e-09 Mn(3) 5.993e-26 Mn+3 5.993e-26 4.349e-27 -25.222 -26.362 -1.139 (0) N(-3) 1.724e-06 - NH4+ 1.609e-06 9.049e-07 -5.794 -6.043 -0.250 18.20 + NH4+ 1.609e-06 9.049e-07 -5.794 -6.043 -0.250 18.53 NH3 7.326e-08 8.558e-08 -7.135 -7.068 0.067 (0) NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127 (0) N(5) 4.847e-06 - NO3- 4.847e-06 2.846e-06 -5.314 -5.546 -0.231 29.33 + NO3- 4.847e-06 2.846e-06 -5.314 -5.546 -0.231 29.66 Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067 (0) Na 4.854e-01 - Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -0.87 + Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -0.54 NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 (0) NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 (0) @@ -244,7 +244,7 @@ Na 4.854e-01 O(0) 4.377e-04 O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 (0) S(6) 2.926e-02 - SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 15.33 + SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 16.68 MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) diff --git a/ex10.out b/ex10.out index c5965391..1a7648c6 100644 --- a/ex10.out +++ b/ex10.out @@ -199,7 +199,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 ----------------------------Description of solution---------------------------- pH = 6.063 Charge balance - pe = -0.555 Adjusted to redox equilibrium + pe = -0.554 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1695 Density (g/cm3) = 0.99846 Activity of water = 0.999 @@ -208,8 +208,8 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 Total alkalinity (eq/kg) = 2.108e-02 Total CO2 (mol/kg) = 5.392e-02 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.940e-13 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -1.259e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110200e+02 Total O = 5.562835e+01 @@ -222,23 +222,23 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058 0.00 OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 (0) H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.043e-22 - CH4 7.043e-22 7.091e-22 -21.152 -21.149 0.003 (0) +C(-4) 6.885e-22 + CH4 6.885e-22 6.931e-22 -21.162 -21.159 0.003 (0) C(4) 5.392e-02 CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 (0) - HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 24.34 + HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 24.39 CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 (0) CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 (0) - CO3-2 1.700e-06 9.199e-07 -5.770 -6.036 -0.267 -3.58 + CO3-2 1.700e-06 9.199e-07 -5.770 -6.036 -0.267 -3.39 Ca 1.054e-02 - Ca+2 9.265e-03 5.015e-03 -2.033 -2.300 -0.267 -17.63 + Ca+2 9.265e-03 5.015e-03 -2.033 -2.300 -0.267 -17.44 CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 (0) CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 (0) CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 (0) -H(0) 1.359e-14 - H2 6.794e-15 6.839e-15 -14.168 -14.165 0.003 (0) +H(0) 1.351e-14 + H2 6.755e-15 6.801e-15 -14.170 -14.167 0.003 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.054 -64.051 0.003 (0) + O2 0.000e+00 0.000e+00 -64.049 -64.046 0.003 (0) ------------------------------Saturation indices------------------------------- @@ -246,11 +246,11 @@ O(0) 0.000e+00 Aragonite -0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -18.29 -21.15 -2.86 CH4 + CH4(g) -18.30 -21.16 -2.86 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 - H2(g) -11.01 -14.16 -3.15 H2 + H2(g) -11.02 -14.17 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.16 -64.05 -2.89 O2 + O2(g) -61.15 -64.05 -2.89 O2 ------------------ diff --git a/ex11.out b/ex11.out index 7e38bcfa..1f075713 100644 --- a/ex11.out +++ b/ex11.out @@ -141,12 +141,12 @@ Initial solution 1. Initial solution for column H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 (0) K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.05 + K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.07 KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 (0) N(5) 1.200e-03 - NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.01 + NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.03 Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.19 + Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.17 NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 (0) O(0) 5.352e-04 O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 (0) @@ -438,13 +438,13 @@ X 1.100e-03 mol Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -8.465e-19 + Total alkalinity (eq/kg) = -8.682e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.404e-17 + Electrical balance (eq) = -8.317e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 1 + Iterations = 6 Total H = 1.110124e+02 Total O = 5.551035e+01 @@ -459,19 +459,19 @@ X 1.100e-03 mol H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 (0) K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.05 + K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.06 KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017 17.88 + NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017 17.89 NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000 (0) N(0) 1.729e-19 N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000 (0) N(3) 2.485e-16 NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017 (0) N(5) 1.200e-03 - NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.01 + NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.02 Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.19 + Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.18 NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 (0) O(0) 5.352e-04 O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 (0) diff --git a/ex11adv.sel b/ex11adv.sel index d8766749..089a3d94 100644 --- a/ex11adv.sel +++ b/ex11adv.sel @@ -74,9 +74,9 @@ 73 1.3869e-10 1.2000e-03 1.2000e-03 2.7576e-10 1.8375e+00 74 3.2281e-11 1.2000e-03 1.1999e-03 3.9374e-08 1.8625e+00 75 6.7673e-12 1.2000e-03 1.1890e-03 5.4946e-06 1.8875e+00 - 76 8.0510e-13 1.2000e-03 7.0494e-04 2.4753e-04 1.9125e+00 - 77 2.1968e-14 1.2000e-03 9.6079e-05 5.5196e-04 1.9375e+00 - 78 4.1771e-16 1.2000e-03 9.1269e-06 5.9544e-04 1.9625e+00 + 76 8.0509e-13 1.2000e-03 7.0494e-04 2.4753e-04 1.9125e+00 + 77 2.1968e-14 1.2000e-03 9.6078e-05 5.5196e-04 1.9375e+00 + 78 4.1771e-16 1.2000e-03 9.1268e-06 5.9544e-04 1.9625e+00 79 7.6748e-18 1.2000e-03 8.3782e-07 5.9958e-04 1.9875e+00 80 1.4057e-19 1.2000e-03 7.6671e-08 5.9996e-04 2.0125e+00 81 2.5740e-21 1.2000e-03 7.0147e-09 6.0000e-04 2.0375e+00 diff --git a/ex11trn.sel b/ex11trn.sel index 70ef4cdc..55209b63 100644 --- a/ex11trn.sel +++ b/ex11trn.sel @@ -7,96 +7,96 @@ 5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01 6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01 7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01 - 8 1.000000000001e-03 3.099695935214e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01 - 9 1.000000000001e-03 1.500903350308e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01 - 10 1.000000000001e-03 6.337810057702e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01 - 11 1.000000000001e-03 4.494806171135e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01 - 12 1.000000000001e-03 1.148716182463e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01 - 13 1.000000000001e-03 1.502206811008e-10 2.000000000001e-04 0.000000000000e+00 3.375000000000e-01 - 14 1.000000000001e-03 1.222542811896e-09 2.000000000001e-04 0.000000000000e+00 3.625000000000e-01 - 15 1.000000000001e-03 6.992469583245e-09 2.000000000001e-04 0.000000000000e+00 3.875000000000e-01 - 16 1.000000000001e-03 3.048043440193e-08 2.000000000001e-04 0.000000000000e+00 4.125000000000e-01 - 17 1.000000000001e-03 1.071736884871e-07 2.000000000002e-04 0.000000000000e+00 4.375000000000e-01 - 18 1.000000000000e-03 3.167880505853e-07 2.000000000003e-04 0.000000000000e+00 4.625000000000e-01 - 19 9.999999999998e-04 8.119152403767e-07 2.000000000008e-04 0.000000000000e+00 4.875000000000e-01 - 20 9.999999999970e-04 1.847753784005e-06 2.000000000036e-04 0.000000000000e+00 5.125000000000e-01 - 21 9.999999999829e-04 3.804229075498e-06 2.000000000177e-04 0.000000000000e+00 5.375000000000e-01 - 22 9.999999999206e-04 7.191769366289e-06 2.000000000799e-04 0.000000000000e+00 5.625000000000e-01 - 23 9.999999996780e-04 1.263506022275e-05 2.000000003224e-04 0.000000000000e+00 5.875000000000e-01 - 24 9.999999988272e-04 2.083413717060e-05 2.000000011730e-04 0.000000000000e+00 6.125000000000e-01 - 25 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2.254842206287e+01 3.451283515307e+00 + 17.1667 2.233968006579e+00 2.233968062628e+00 2.176603193265e+01 4.041046701779e+00 + 17.5 3.276605594066e+00 3.276605658494e+00 2.072339433662e+01 4.649079665440e+00 + 17.8333 4.580028376255e+00 4.580028446843e+00 1.941997154838e+01 5.255447192257e+00 + 18.1667 6.101260773083e+00 6.101260848194e+00 1.789873914745e+01 5.837547513139e+00 + 18.5 7.746551133353e+00 7.746551212710e+00 1.625344878367e+01 6.371424480930e+00 + 18.8333 9.375127722697e+00 9.375127807245e+00 1.462487219010e+01 6.833356874099e+00 + 19.1667 1.081617088116e+01 1.081617097194e+01 1.318382902643e+01 7.201583440760e+00 + 19.5 1.189712387179e+01 1.189712396854e+01 1.210287603070e+01 7.457991576114e+00 + 19.8333 1.247719247117e+01 1.247719257163e+01 1.152280742810e+01 7.589588377801e+00 dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na -99 25.000 0.0000e+00 0.0000e+00 0.0000e+00 diff --git a/ex13a.out b/ex13a.out index 8c9ca076..f1728bed 100644 --- a/ex13a.out +++ b/ex13a.out @@ -164,10 +164,10 @@ Initial solution 1. H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.05 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.07 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.01 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.03 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) @@ -234,7 +234,7 @@ X 1.000e-03 mol Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -249,17 +249,17 @@ X 1.000e-03 mol H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.04 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.06 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.87 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0) N(0) 1.351e-19 N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0) N(3) 2.119e-16 NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0) N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.00 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.02 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) diff --git a/ex13ac.out b/ex13ac.out index cf2bd91a..c137780b 100644 --- a/ex13ac.out +++ b/ex13ac.out @@ -164,10 +164,10 @@ Initial solution 1. H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.05 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.07 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.01 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.03 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) @@ -234,7 +234,7 @@ X 1.000e-03 mol Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -249,17 +249,17 @@ X 1.000e-03 mol H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.04 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.06 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.87 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0) N(0) 1.351e-19 N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0) N(3) 2.119e-16 NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0) N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.00 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.02 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) diff --git a/ex13b.out b/ex13b.out index b904485c..e40002ca 100644 --- a/ex13b.out +++ b/ex13b.out @@ -164,10 +164,10 @@ Initial solution 1. H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.05 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.07 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.01 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.03 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) @@ -234,7 +234,7 @@ X 1.000e-03 mol Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -249,17 +249,17 @@ X 1.000e-03 mol H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.04 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.06 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.87 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0) N(0) 1.351e-19 N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0) N(3) 2.119e-16 NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0) N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.00 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.02 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) diff --git a/ex13c.out b/ex13c.out index 731edac8..bd24967f 100644 --- a/ex13c.out +++ b/ex13c.out @@ -164,10 +164,10 @@ Initial solution 1. H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.05 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.07 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.01 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.03 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) @@ -234,7 +234,7 @@ X 1.000e-03 mol Temperature (deg C) = 25.00 Electrical balance (eq) = -3.350e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -249,17 +249,17 @@ X 1.000e-03 mol H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.04 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.06 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.87 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0) N(0) 1.351e-19 N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0) N(3) 2.119e-16 NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0) N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.00 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.02 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) diff --git a/ex14.out b/ex14.out index fe4d94ce..ac5757fe 100644 --- a/ex14.out +++ b/ex14.out @@ -253,8 +253,8 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03 -Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 +Calcite -0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03 +Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 -----------------------------Solution composition------------------------------ @@ -280,7 +280,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.098e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 4 + Iterations = 5 Total H = 1.110158e+02 Total O = 5.553513e+01 @@ -373,11 +373,11 @@ S(6) 4.725e-03 As_native -81.04 -93.57 -12.53 As Brucite -6.63 10.21 16.84 Mg(OH)2 Ca3(AsO4)2:4w -11.21 -30.12 -18.91 Ca3(AsO4)2:4H2O - Calcite 0.00 -8.48 -8.48 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -140.18 -143.04 -2.86 CH4 Claudetite -62.08 -63.42 -1.34 As2O3 CO2(g) -0.78 -2.24 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O @@ -631,8 +631,8 @@ Using pure phase assemblage 0. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03 -Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 -Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 +Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 -----------------------------Solution composition------------------------------ @@ -655,7 +655,7 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 Total alkalinity (eq/kg) = 6.057e-03 Total CO2 (mol/kg) = 7.120e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.213e-15 + Electrical balance (eq) = 4.572e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -730,10 +730,10 @@ S(6) 2.351e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O Brucite -5.80 11.04 16.84 Mg(OH)2 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.69 -143.55 -2.86 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O @@ -989,7 +989,7 @@ Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. +Using surface 1. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- @@ -998,7 +998,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log K(T, P) Initial Final Delta Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 -Dolomite -0.00 -17.09 -17.09 1.564e+00 1.564e+00 1.077e-06 +Dolomite 0.00 -17.09 -17.09 1.564e+00 1.564e+00 1.077e-06 ------------------------------Surface composition------------------------------ @@ -1031,10 +1031,10 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.346e-01 6.692e-01 6.692e-01 -0.000 - MgX2 1.649e-01 3.298e-01 3.298e-01 -0.000 - NaX 1.058e-03 1.058e-03 1.058e-03 -0.000 - HX 8.600e-06 8.600e-06 8.600e-06 -0.000 + CaX2 3.346e-01 6.692e-01 6.692e-01 0.000 + MgX2 1.649e-01 3.298e-01 3.298e-01 0.000 + NaX 1.058e-03 1.058e-03 1.058e-03 0.000 + HX 8.600e-06 8.600e-06 8.600e-06 0.000 -----------------------------Solution composition------------------------------ @@ -1157,7 +1157,7 @@ S(6) 2.351e-04 CH4(g) -140.69 -143.55 -2.86 CH4 Claudetite -73.43 -74.77 -1.34 As2O3 CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O diff --git a/ex15.sel b/ex15.sel index a790c298..be3774ae 100644 --- a/ex15.sel +++ b/ex15.sel @@ -4,9 +4,9 @@ 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04 - 1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8355e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 - 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 - 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04 + 1 transp 10 9.5 18000 5 6 14.3937 4.1636e-17 4.8355e-19 8.3075e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 + 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3586e-15 7.6671e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 + 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7753e-16 1.3406e-04 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04 @@ -88,7 +88,7 @@ 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-12 6.9410e-10 4.1215e-08 5.3477e-10 9.2500e+00 1.5046e-13 1.1367e-13 1.3395e-04 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-12 3.8106e-09 9.2952e-08 1.0126e-09 1.0250e+01 4.0151e-13 7.6561e-13 1.3465e-04 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-11 1.1318e-08 1.3563e-07 1.7217e-09 1.1250e+01 8.1923e-13 2.6789e-12 1.3586e-04 - 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4964e-12 6.7447e-12 1.3740e-04 + 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4963e-12 6.7447e-12 1.3740e-04 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-11 4.8085e-08 1.8503e-07 4.3370e-09 1.3250e+01 2.5327e-12 1.4004e-11 1.3918e-04 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-11 8.1880e-08 2.0233e-07 6.2593e-09 1.4250e+01 4.0203e-12 2.5577e-11 1.4114e-04 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-11 1.2863e-07 2.1712e-07 8.5892e-09 1.5250e+01 6.0449e-12 4.2563e-11 1.4326e-04 @@ -98,7 +98,7 @@ 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 0.0000e+00 0.0000e+00 0.0000e+00 - 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3181e-11 2.9788e-10 1.5869e-04 + 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3180e-11 2.9788e-10 1.5869e-04 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-11 1.1969e-06 2.8083e-07 4.4255e-08 2.4250e+01 5.8011e-11 5.2415e-10 1.6773e-04 @@ -138,7 +138,7 @@ 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-12 3.8709e-07 7.1536e-08 1.7070e-07 5.8250e+01 6.4410e-10 2.7315e-10 2.6534e-04 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-12 3.2523e-07 6.2889e-08 1.6875e-07 5.9250e+01 6.5521e-10 2.3247e-10 2.6630e-04 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-12 2.7189e-07 5.4844e-08 1.6671e-07 6.0250e+01 6.6519e-10 1.9677e-10 2.6709e-04 - 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7452e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04 + 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7453e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-12 1.8750e-07 4.0743e-08 1.6260e-07 6.2250e+01 6.8205e-10 1.3887e-10 2.6816e-04 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-12 1.5479e-07 3.4723e-08 1.6067e-07 6.3250e+01 6.8906e-10 1.1587e-10 2.6847e-04 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-12 1.2734e-07 2.9385e-08 1.5887e-07 6.4250e+01 6.9524e-10 9.6273e-11 2.6865e-04 diff --git a/ex16.out b/ex16.out index 159ec126..14e28a72 100644 --- a/ex16.out +++ b/ex16.out @@ -217,38 +217,38 @@ Initial solution 2. OH- 6.579e-08 6.316e-08 -7.182 -7.200 -0.018 (0) H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.199e-03 - HCO3- 8.907e-04 8.559e-04 -3.050 -3.068 -0.017 24.30 + HCO3- 8.907e-04 8.559e-04 -3.050 -3.068 -0.017 24.31 CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 (0) CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017 (0) MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018 (0) - CO3-2 2.971e-07 2.533e-07 -6.527 -6.596 -0.069 -3.74 + CO3-2 2.971e-07 2.533e-07 -6.527 -6.596 -0.069 -3.70 NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 (0) CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 (0) MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000 (0) NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018 (0) Ca 2.600e-04 - Ca+2 2.566e-04 2.186e-04 -3.591 -3.660 -0.069 -17.79 + Ca+2 2.566e-04 2.186e-04 -3.591 -3.660 -0.069 -17.75 CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017 (0) CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000 (0) CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 (0) CaOH+ 2.384e-10 2.289e-10 -9.623 -9.640 -0.018 (0) CaHSO4+ 8.551e-13 8.211e-13 -12.068 -12.086 -0.018 (0) Cl 3.000e-05 - Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 17.83 + Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 17.84 H(0) 3.555e-25 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 (0) K 4.000e-05 - K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.04 + K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.05 KSO4- 5.696e-09 5.470e-09 -8.244 -8.262 -0.018 (0) KOH 8.398e-13 8.401e-13 -12.076 -12.076 0.000 (0) Mg 7.101e-05 - Mg+2 7.008e-05 5.978e-05 -4.154 -4.223 -0.069 -21.11 + Mg+2 7.008e-05 5.978e-05 -4.154 -4.223 -0.069 -21.07 MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018 (0) MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000 (0) MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000 (0) MgOH+ 1.426e-09 1.370e-09 -8.846 -8.863 -0.018 (0) Na 2.590e-04 - Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.20 + Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.19 NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 (0) NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018 (0) NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018 (0) @@ -256,7 +256,7 @@ Na 2.590e-04 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 (0) S(6) 2.500e-05 - SO4-2 2.380e-05 2.027e-05 -4.623 -4.693 -0.070 14.02 + SO4-2 2.380e-05 2.027e-05 -4.623 -4.693 -0.070 14.06 CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000 (0) MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000 (0) NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018 (0) diff --git a/ex17.out b/ex17.out index 1daa067c..fd768187 100644 --- a/ex17.out +++ b/ex17.out @@ -215,7 +215,7 @@ Initial solution 2. Composition during halite precipitation Temperature (deg C) = 25.00 Electrical balance (eq) = 4.629e-02 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 - Iterations = 17 + Iterations = 16 Gamma iterations = 7 Osmotic coefficient = 1.71249 Density of water = 0.99706 @@ -232,24 +232,24 @@ Initial solution 2. Composition during halite precipitation OH- 1.202e-08 6.837e-10 -7.920 -9.165 -1.245 (0) H2O 5.551e+01 6.806e-01 1.744 -0.167 0.000 18.07 Br 3.785e-02 - Br- 3.785e-02 4.950e-02 -1.422 -1.305 0.116 25.00 + Br- 3.785e-02 4.950e-02 -1.422 -1.305 0.116 25.28 C(4) 6.839e-06 - HCO3- 4.519e-06 3.369e-07 -5.345 -6.473 -1.128 24.58 + HCO3- 4.519e-06 3.369e-07 -5.345 -6.473 -1.128 24.86 CO2 2.248e-06 1.077e-05 -5.648 -4.968 0.680 (0) MgCO3 6.655e-08 6.655e-08 -7.177 -7.177 0.000 (0) - CO3-2 5.827e-09 1.543e-12 -8.235 -11.812 -3.577 -2.64 + CO3-2 5.827e-09 1.543e-12 -8.235 -11.812 -3.577 -1.49 Cl 6.004e+00 - Cl- 6.004e+00 4.512e+00 0.778 0.654 -0.124 18.11 + Cl- 6.004e+00 4.512e+00 0.778 0.654 -0.124 18.39 K 4.578e-01 - K+ 4.578e-01 4.785e-01 -0.339 -0.320 0.019 9.32 + K+ 4.578e-01 4.785e-01 -0.339 -0.320 0.019 9.60 Mg 2.354e+00 - Mg+2 2.354e+00 5.091e+01 0.372 1.707 1.335 -20.01 + Mg+2 2.354e+00 5.091e+01 0.372 1.707 1.335 -18.86 MgOH+ 6.271e-06 5.379e-06 -5.203 -5.269 -0.067 (0) MgCO3 6.655e-08 6.655e-08 -7.177 -7.177 0.000 (0) Na 2.720e+00 - Na+ 2.720e+00 8.671e+00 0.435 0.938 0.503 -0.92 + Na+ 2.720e+00 8.671e+00 0.435 0.938 0.503 -0.64 S(6) 8.986e-01 - SO4-2 8.986e-01 2.260e-03 -0.046 -2.646 -2.599 15.12 + SO4-2 8.986e-01 2.260e-03 -0.046 -2.646 -2.599 16.27 HSO4- 2.669e-06 2.153e-06 -5.574 -5.667 -0.093 (0) ------------------------------Saturation indices------------------------------- @@ -308,7 +308,7 @@ Solution 1: Black Sea water Solution 2: Composition during halite precipitation Input Delta Input+Delta - pH 5.000e+00 + 6.124e-12 = 5.000e+00 + pH 5.000e+00 + 3.408e-12 = 5.000e+00 Alkalinity 7.718e-06 + 0.000e+00 = 7.718e-06 Br 3.785e-02 + 9.440e-04 = 3.880e-02 C(4) 6.839e-06 + 0.000e+00 = 6.839e-06 diff --git a/ex17b.out b/ex17b.out index b75ad2be..98efd3b7 100644 --- a/ex17b.out +++ b/ex17b.out @@ -220,7 +220,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -1.14 -5.51 -4.36 0.000e+00 0 0.000e+00 Bischofite -8.02 -3.57 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.723e-13 Calcite -0.07 -8.48 -8.41 0.000e+00 0 0.000e+00 Carnallite -11.07 -6.74 4.33 0.000e+00 0 0.000e+00 Epsomite -2.95 -4.83 -1.88 0.000e+00 0 0.000e+00 @@ -258,8 +258,8 @@ Polyhalite -9.68 -23.43 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.34 - Iterations = 1 - Gamma iterations = 1 + Iterations = 13 + Gamma iterations = 5 Osmotic coefficient = 0.89852 Density of water = 0.99706 Total H = 1.110132e+02 @@ -275,28 +275,28 @@ Polyhalite -9.68 -23.43 -13.74 0.000e+00 0 0.000e+00 H+ 1.290e-08 1.000e-08 -7.889 -8.000 -0.111 0.00 H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 Br 4.401e-04 - Br- 4.401e-04 3.004e-04 -3.356 -3.522 -0.166 25.00 + Br- 4.401e-04 3.004e-04 -3.356 -3.522 -0.166 25.28 C(4) 8.426e-04 - HCO3- 7.975e-04 4.902e-04 -3.098 -3.310 -0.211 24.58 - CO3-2 1.598e-05 2.244e-06 -4.796 -5.649 -0.853 -2.64 + HCO3- 7.975e-04 4.902e-04 -3.098 -3.310 -0.211 24.86 + CO3-2 1.598e-05 2.244e-06 -4.796 -5.649 -0.853 -1.49 MgCO3 1.429e-05 1.429e-05 -4.845 -4.845 0.000 (0) CO2 1.010e-05 1.077e-05 -4.996 -4.968 0.028 (0) CaCO3 4.680e-06 4.680e-06 -5.330 -5.330 0.000 (0) Ca 5.841e-03 - Ca+2 5.837e-03 1.472e-03 -2.234 -2.832 -0.598 -16.69 + Ca+2 5.837e-03 1.472e-03 -2.234 -2.832 -0.598 -15.54 CaCO3 4.680e-06 4.680e-06 -5.330 -5.330 0.000 (0) Cl 2.930e-01 - Cl- 2.930e-01 1.960e-01 -0.533 -0.708 -0.175 18.11 + Cl- 2.930e-01 1.960e-01 -0.533 -0.708 -0.175 18.39 K 4.960e-03 - K+ 4.960e-03 3.418e-03 -2.305 -2.466 -0.162 9.32 + K+ 4.960e-03 3.418e-03 -2.305 -2.466 -0.162 9.60 Mg 2.807e-02 - Mg+2 2.805e-02 7.511e-03 -1.552 -2.124 -0.572 -20.01 + Mg+2 2.805e-02 7.511e-03 -1.552 -2.124 -0.572 -18.86 MgCO3 1.429e-05 1.429e-05 -4.845 -4.845 0.000 (0) MgOH+ 1.244e-06 1.155e-06 -5.905 -5.938 -0.032 (0) Na 2.544e-01 - Na+ 2.544e-01 1.836e-01 -0.595 -0.736 -0.142 -0.92 + Na+ 2.544e-01 1.836e-01 -0.595 -0.736 -0.142 -0.64 S(6) 1.527e-02 - SO4-2 1.527e-02 2.118e-03 -1.816 -2.674 -0.858 15.12 + SO4-2 1.527e-02 2.118e-03 -1.816 -2.674 -0.858 16.27 HSO4- 2.952e-09 2.017e-09 -8.530 -8.695 -0.165 (0) ------------------------------Saturation indices------------------------------- @@ -372,7 +372,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.65 -5.01 -4.36 0.000e+00 0 0.000e+00 Bischofite -6.82 -2.36 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.873e-04 -Calcite -0.00 -8.41 -8.41 0.000e+00 3.015e-04 3.015e-04 +Calcite 0.00 -8.41 -8.41 0.000e+00 3.015e-04 3.015e-04 Carnallite -9.04 -4.71 4.33 0.000e+00 0 0.000e+00 Epsomite -2.45 -4.34 -1.88 0.000e+00 0 0.000e+00 Glauberite -2.91 -8.15 -5.25 0.000e+00 0 0.000e+00 @@ -409,8 +409,8 @@ Polyhalite -7.21 -20.95 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 14 - Gamma iterations = 3 + Iterations = 20 + Gamma iterations = 5 Osmotic coefficient = 0.91486 Density of water = 0.99706 Total H = 3.901323e+01 @@ -426,28 +426,28 @@ Polyhalite -7.21 -20.95 -13.74 0.000e+00 0 0.000e+00 H+ 1.627e-08 1.425e-08 -7.789 -7.846 -0.058 0.00 H2O 5.551e+01 9.722e-01 1.744 -0.012 0.000 18.07 Br 1.252e-03 - Br- 1.252e-03 7.911e-04 -2.902 -3.102 -0.200 25.19 + Br- 1.252e-03 7.911e-04 -2.902 -3.102 -0.200 25.28 C(4) 7.220e-04 - HCO3- 6.692e-04 3.377e-04 -3.174 -3.472 -0.297 24.77 - CO3-2 1.928e-05 1.085e-06 -4.715 -5.965 -1.250 -1.85 + HCO3- 6.692e-04 3.377e-04 -3.174 -3.472 -0.297 24.86 + CO3-2 1.928e-05 1.085e-06 -4.715 -5.965 -1.250 -1.49 MgCO3 1.899e-05 1.899e-05 -4.721 -4.721 0.000 (0) CO2 8.981e-06 1.077e-05 -5.047 -4.968 0.079 (0) CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Ca 1.576e-02 - Ca+2 1.576e-02 3.618e-03 -1.803 -2.442 -0.639 -15.90 + Ca+2 1.576e-02 3.618e-03 -1.803 -2.442 -0.639 -15.54 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 8.339e-01 - Cl- 8.339e-01 4.997e-01 -0.079 -0.301 -0.222 18.30 + Cl- 8.339e-01 4.997e-01 -0.079 -0.301 -0.222 18.39 K 1.411e-02 - K+ 1.411e-02 8.942e-03 -1.850 -2.049 -0.198 9.51 + K+ 1.411e-02 8.942e-03 -1.850 -2.049 -0.198 9.60 Mg 7.987e-02 - Mg+2 7.985e-02 2.066e-02 -1.098 -1.685 -0.587 -19.22 + Mg+2 7.985e-02 2.066e-02 -1.098 -1.685 -0.587 -18.86 MgCO3 1.899e-05 1.899e-05 -4.721 -4.721 0.000 (0) MgOH+ 2.219e-06 2.188e-06 -5.654 -5.660 -0.006 (0) Na 7.238e-01 - Na+ 7.238e-01 5.131e-01 -0.140 -0.290 -0.149 -0.73 + Na+ 7.238e-01 5.131e-01 -0.140 -0.290 -0.149 -0.64 S(6) 4.345e-02 - SO4-2 4.345e-02 2.722e-03 -1.362 -2.565 -1.203 15.91 + SO4-2 4.345e-02 2.722e-03 -1.362 -2.565 -1.203 16.27 HSO4- 6.053e-09 3.695e-09 -8.218 -8.432 -0.214 (0) ------------------------------Saturation indices------------------------------- @@ -461,7 +461,7 @@ S(6) 4.345e-02 Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O Brucite -3.13 -14.01 -10.88 Mg(OH)2 Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 @@ -560,8 +560,8 @@ Polyhalite -6.65 -20.39 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 7 - Gamma iterations = 3 + Iterations = 15 + Gamma iterations = 5 Osmotic coefficient = 0.92627 Density of water = 0.99706 Total H = 3.101323e+01 @@ -577,28 +577,28 @@ Polyhalite -6.65 -20.39 -13.74 0.000e+00 0 0.000e+00 H+ 1.721e-08 1.616e-08 -7.764 -7.792 -0.027 0.00 H2O 5.551e+01 9.647e-01 1.744 -0.016 0.000 18.07 Br 1.575e-03 - Br- 1.575e-03 9.876e-04 -2.803 -3.005 -0.203 25.25 + Br- 1.575e-03 9.876e-04 -2.803 -3.005 -0.203 25.67 C(4) 6.681e-04 - HCO3- 6.153e-04 2.956e-04 -3.211 -3.529 -0.318 24.83 + HCO3- 6.153e-04 2.956e-04 -3.211 -3.529 -0.318 25.25 MgCO3 1.953e-05 1.953e-05 -4.709 -4.709 0.000 (0) - CO3-2 1.915e-05 8.377e-07 -4.718 -6.077 -1.359 -1.62 + CO3-2 1.915e-05 8.377e-07 -4.718 -6.077 -1.359 0.07 CO2 8.571e-06 1.077e-05 -5.067 -4.968 0.099 (0) CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Ca 1.970e-02 - Ca+2 1.970e-02 4.685e-03 -1.706 -2.329 -0.624 -15.67 + Ca+2 1.970e-02 4.685e-03 -1.706 -2.329 -0.624 -13.98 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 1.049e+00 - Cl- 1.049e+00 6.161e-01 0.021 -0.210 -0.231 18.36 + Cl- 1.049e+00 6.161e-01 0.021 -0.210 -0.231 18.78 K 1.775e-02 - K+ 1.775e-02 1.112e-02 -1.751 -1.954 -0.203 9.57 + K+ 1.775e-02 1.112e-02 -1.751 -1.954 -0.203 9.99 Mg 1.005e-01 - Mg+2 1.005e-01 2.751e-02 -0.998 -1.561 -0.563 -18.99 + Mg+2 1.005e-01 2.751e-02 -0.998 -1.561 -0.563 -17.30 MgCO3 1.953e-05 1.953e-05 -4.709 -4.709 0.000 (0) MgOH+ 2.590e-06 2.550e-06 -5.587 -5.593 -0.007 (0) Na 9.105e-01 - Na+ 9.105e-01 6.539e-01 -0.041 -0.185 -0.144 -0.67 + Na+ 9.105e-01 6.539e-01 -0.041 -0.185 -0.144 -0.25 S(6) 5.466e-02 - SO4-2 5.466e-02 2.769e-03 -1.262 -2.558 -1.295 16.14 + SO4-2 5.466e-02 2.769e-03 -1.262 -2.558 -1.295 17.83 HSO4- 7.171e-09 4.262e-09 -8.144 -8.370 -0.226 (0) ------------------------------Saturation indices------------------------------- @@ -711,8 +711,8 @@ Polyhalite -5.88 -19.62 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 3 + Iterations = 16 + Gamma iterations = 5 Osmotic coefficient = 0.94891 Density of water = 0.99706 Total H = 2.301323e+01 @@ -728,28 +728,28 @@ Polyhalite -5.88 -19.62 -13.74 0.000e+00 0 0.000e+00 H+ 1.826e-08 1.953e-08 -7.738 -7.709 0.029 0.00 H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000 18.07 Br 2.123e-03 - Br- 2.123e-03 1.331e-03 -2.673 -2.876 -0.203 25.34 + Br- 2.123e-03 1.331e-03 -2.673 -2.876 -0.203 25.79 C(4) 5.904e-04 - HCO3- 5.381e-04 2.412e-04 -3.269 -3.618 -0.348 24.92 + HCO3- 5.381e-04 2.412e-04 -3.269 -3.618 -0.348 25.37 MgCO3 2.036e-05 2.036e-05 -4.691 -4.691 0.000 (0) - CO3-2 1.854e-05 5.657e-07 -4.732 -6.247 -1.516 -1.27 + CO3-2 1.854e-05 5.657e-07 -4.732 -6.247 -1.516 0.54 CO2 7.918e-06 1.077e-05 -5.101 -4.968 0.133 (0) CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Ca 2.639e-02 - Ca+2 2.639e-02 6.937e-03 -1.579 -2.159 -0.580 -15.32 + Ca+2 2.639e-02 6.937e-03 -1.579 -2.159 -0.580 -13.51 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 1.414e+00 - Cl- 1.414e+00 8.132e-01 0.150 -0.090 -0.240 18.45 + Cl- 1.414e+00 8.132e-01 0.150 -0.090 -0.240 18.90 K 2.393e-02 - K+ 2.393e-02 1.487e-02 -1.621 -1.828 -0.207 9.66 + K+ 2.393e-02 1.487e-02 -1.621 -1.828 -0.207 10.11 Mg 1.354e-01 - Mg+2 1.354e-01 4.247e-02 -0.868 -1.372 -0.504 -18.64 + Mg+2 1.354e-01 4.247e-02 -0.868 -1.372 -0.504 -16.83 MgCO3 2.036e-05 2.036e-05 -4.691 -4.691 0.000 (0) MgOH+ 3.324e-06 3.213e-06 -5.478 -5.493 -0.015 (0) Na 1.227e+00 - Na+ 1.227e+00 9.120e-01 0.089 -0.040 -0.129 -0.58 + Na+ 1.227e+00 9.120e-01 0.089 -0.040 -0.129 -0.13 S(6) 7.366e-02 - SO4-2 7.366e-02 2.760e-03 -1.133 -2.559 -1.426 16.49 + SO4-2 7.366e-02 2.760e-03 -1.133 -2.559 -1.426 18.30 HSO4- 8.960e-09 5.133e-09 -8.048 -8.290 -0.242 (0) ------------------------------Saturation indices------------------------------- @@ -829,7 +829,7 @@ Calcite -0.00 -8.41 -8.41 3.697e-04 3.977e-04 2.803e-05 Carnallite -6.93 -2.60 4.33 0.000e+00 0 0.000e+00 Epsomite -1.99 -3.87 -1.88 0.000e+00 0 0.000e+00 Glauberite -1.49 -6.73 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 0.000e+00 7.529e-04 7.529e-04 +Gypsum -0.00 -4.58 -4.58 0.000e+00 7.529e-04 7.529e-04 Halite -1.29 0.28 1.57 0.000e+00 0 0.000e+00 Hexahydrite -2.20 -3.84 -1.63 0.000e+00 0 0.000e+00 Kieserite -3.54 -3.66 -0.12 0.000e+00 0 0.000e+00 @@ -862,8 +862,8 @@ Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 11 - Gamma iterations = 4 + Iterations = 18 + Gamma iterations = 5 Osmotic coefficient = 1.00525 Density of water = 0.99706 Total H = 1.501022e+01 @@ -879,28 +879,28 @@ Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00 H+ 1.781e-08 2.573e-08 -7.749 -7.590 0.160 0.00 H2O 5.551e+01 9.228e-01 1.744 -0.035 0.000 18.07 Br 3.255e-03 - Br- 3.255e-03 2.101e-03 -2.487 -2.677 -0.190 25.48 + Br- 3.255e-03 2.101e-03 -2.487 -2.677 -0.190 25.96 C(4) 5.041e-04 - HCO3- 4.480e-04 1.775e-04 -3.349 -3.751 -0.402 25.06 + HCO3- 4.480e-04 1.775e-04 -3.349 -3.751 -0.402 25.54 MgCO3 2.549e-05 2.549e-05 -4.594 -4.594 0.000 (0) - CO3-2 1.837e-05 3.160e-07 -4.736 -6.500 -1.764 -0.69 + CO3-2 1.837e-05 3.160e-07 -4.736 -6.500 -1.764 1.24 CO2 6.744e-06 1.077e-05 -5.171 -4.968 0.203 (0) CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Ca 3.469e-02 - Ca+2 3.469e-02 1.242e-02 -1.460 -1.906 -0.446 -14.74 + Ca+2 3.469e-02 1.242e-02 -1.460 -1.906 -0.446 -12.81 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 2.167e+00 - Cl- 2.167e+00 1.231e+00 0.336 0.090 -0.246 18.59 + Cl- 2.167e+00 1.231e+00 0.336 0.090 -0.246 19.07 K 3.668e-02 - K+ 3.668e-02 2.315e-02 -1.436 -1.636 -0.200 9.80 + K+ 3.668e-02 2.315e-02 -1.436 -1.636 -0.200 10.28 Mg 2.076e-01 - Mg+2 2.076e-01 9.521e-02 -0.683 -1.021 -0.338 -18.06 + Mg+2 2.076e-01 9.521e-02 -0.683 -1.021 -0.338 -16.13 MgCO3 2.549e-05 2.549e-05 -4.594 -4.594 0.000 (0) MgOH+ 5.834e-06 5.301e-06 -5.234 -5.276 -0.042 (0) Na 1.881e+00 - Na+ 1.881e+00 1.550e+00 0.274 0.190 -0.084 -0.44 + Na+ 1.881e+00 1.550e+00 0.274 0.190 -0.084 0.04 S(6) 1.074e-01 - SO4-2 1.074e-01 2.484e-03 -0.969 -2.605 -1.636 17.07 + SO4-2 1.074e-01 2.484e-03 -0.969 -2.605 -1.636 19.00 HSO4- 1.125e-08 6.089e-09 -7.949 -8.215 -0.267 (0) ------------------------------Saturation indices------------------------------- @@ -922,7 +922,7 @@ S(6) 1.074e-01 Gaylussite -5.28 -14.70 -9.42 CaNa2(CO3)2:5H2O Glaserite -6.12 -9.93 -3.80 NaK3(SO4)2 Glauberite -1.49 -6.73 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.54 -0.03 1.51 H2O Halite -1.29 0.28 1.57 NaCl Hexahydrite -2.20 -3.84 -1.63 MgSO4:6H2O @@ -976,7 +976,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.14 -4.50 -4.36 0.000e+00 0 0.000e+00 Bischofite -5.27 -0.82 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.528e-06 -Calcite -0.00 -8.41 -8.41 3.977e-04 4.019e-04 4.198e-06 +Calcite 0.00 -8.41 -8.41 3.977e-04 4.019e-04 4.198e-06 Carnallite -6.56 -2.23 4.33 0.000e+00 0 0.000e+00 Epsomite -1.92 -3.81 -1.88 0.000e+00 0 0.000e+00 Glauberite -1.34 -6.59 -5.25 0.000e+00 0 0.000e+00 @@ -1013,8 +1013,8 @@ Polyhalite -4.63 -18.37 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 4 + Iterations = 16 + Gamma iterations = 5 Osmotic coefficient = 1.03297 Density of water = 0.99706 Total H = 1.300694e+01 @@ -1030,28 +1030,28 @@ Polyhalite -4.63 -18.37 -13.74 0.000e+00 0 0.000e+00 H+ 1.625e-08 2.707e-08 -7.789 -7.568 0.222 0.00 H2O 5.551e+01 9.093e-01 1.744 -0.041 0.000 18.07 Br 3.756e-03 - Br- 3.756e-03 2.474e-03 -2.425 -2.607 -0.181 25.54 + Br- 3.756e-03 2.474e-03 -2.425 -2.607 -0.181 26.26 C(4) 5.073e-04 - HCO3- 4.436e-04 1.663e-04 -3.353 -3.779 -0.426 25.12 + HCO3- 4.436e-04 1.663e-04 -3.353 -3.779 -0.426 25.84 MgCO3 3.187e-05 3.187e-05 -4.497 -4.497 0.000 (0) - CO3-2 1.995e-05 2.813e-07 -4.700 -6.551 -1.851 -0.47 + CO3-2 1.995e-05 2.813e-07 -4.700 -6.551 -1.851 2.41 CO2 6.300e-06 1.077e-05 -5.201 -4.968 0.233 (0) CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Ca 3.300e-02 - Ca+2 3.299e-02 1.395e-02 -1.482 -1.855 -0.374 -14.52 + Ca+2 3.299e-02 1.395e-02 -1.482 -1.855 -0.374 -11.64 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 2.501e+00 - Cl- 2.501e+00 1.423e+00 0.398 0.153 -0.245 18.65 + Cl- 2.501e+00 1.423e+00 0.398 0.153 -0.245 19.37 K 4.233e-02 - K+ 4.233e-02 2.712e-02 -1.373 -1.567 -0.193 9.86 + K+ 4.233e-02 2.712e-02 -1.373 -1.567 -0.193 10.58 Mg 2.396e-01 - Mg+2 2.395e-01 1.337e-01 -0.621 -0.874 -0.253 -17.84 + Mg+2 2.395e-01 1.337e-01 -0.621 -0.874 -0.253 -14.96 MgCO3 3.187e-05 3.187e-05 -4.497 -4.497 0.000 (0) MgOH+ 7.881e-06 6.973e-06 -5.103 -5.157 -0.053 (0) Na 2.171e+00 - Na+ 2.171e+00 1.889e+00 0.337 0.276 -0.060 -0.38 + Na+ 2.171e+00 1.889e+00 0.337 0.276 -0.060 0.34 S(6) 1.169e-01 - SO4-2 1.169e-01 2.278e-03 -0.932 -2.643 -1.710 17.29 + SO4-2 1.169e-01 2.278e-03 -0.932 -2.643 -1.710 20.17 HSO4- 1.109e-08 5.873e-09 -7.955 -8.231 -0.276 (0) ------------------------------Saturation indices------------------------------- @@ -1065,7 +1065,7 @@ S(6) 1.169e-01 Bloedite -3.42 -5.77 -2.35 Na2Mg(SO4)2:4H2O Brucite -2.94 -13.82 -10.88 Mg(OH)2 Burkeite -9.41 -10.18 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -6.56 -2.23 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 1.25 -15.83 -17.08 CaMg(CO3)2 @@ -1164,8 +1164,8 @@ Polyhalite -4.34 -18.08 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 4 + Iterations = 17 + Gamma iterations = 5 Osmotic coefficient = 1.07237 Density of water = 0.99706 Total H = 1.100345e+01 @@ -1181,28 +1181,28 @@ Polyhalite -4.34 -18.08 -13.74 0.000e+00 0 0.000e+00 H+ 1.423e-08 2.892e-08 -7.847 -7.539 0.308 0.00 H2O 5.551e+01 8.902e-01 1.744 -0.051 0.000 18.07 Br 4.440e-03 - Br- 4.440e-03 3.019e-03 -2.353 -2.520 -0.168 25.60 + Br- 4.440e-03 3.019e-03 -2.353 -2.520 -0.168 26.36 C(4) 5.152e-04 - HCO3- 4.391e-04 1.523e-04 -3.357 -3.817 -0.460 25.18 + HCO3- 4.391e-04 1.523e-04 -3.357 -3.817 -0.460 25.94 MgCO3 4.297e-05 4.297e-05 -4.367 -4.367 0.000 (0) - CO3-2 2.185e-05 2.412e-07 -4.661 -6.618 -1.957 -0.20 + CO3-2 2.185e-05 2.412e-07 -4.661 -6.618 -1.957 2.84 CO2 5.742e-06 1.077e-05 -5.241 -4.968 0.273 (0) CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Ca 3.016e-02 - Ca+2 3.015e-02 1.627e-02 -1.521 -1.789 -0.268 -14.25 + Ca+2 3.015e-02 1.627e-02 -1.521 -1.789 -0.268 -11.21 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 2.957e+00 - Cl- 2.957e+00 1.693e+00 0.471 0.229 -0.242 18.71 + Cl- 2.957e+00 1.693e+00 0.471 0.229 -0.242 19.47 K 5.004e-02 - K+ 5.004e-02 3.292e-02 -1.301 -1.483 -0.182 9.92 + K+ 5.004e-02 3.292e-02 -1.301 -1.483 -0.182 10.68 Mg 2.832e-01 - Mg+2 2.831e-01 2.102e-01 -0.548 -0.677 -0.129 -17.57 + Mg+2 2.831e-01 2.102e-01 -0.548 -0.677 -0.129 -14.53 MgCO3 4.297e-05 4.297e-05 -4.367 -4.367 0.000 (0) MgOH+ 1.181e-05 1.005e-05 -4.928 -4.998 -0.070 (0) Na 2.566e+00 - Na+ 2.566e+00 2.421e+00 0.409 0.384 -0.025 -0.32 + Na+ 2.566e+00 2.421e+00 0.409 0.384 -0.025 0.44 S(6) 1.294e-01 - SO4-2 1.294e-01 2.037e-03 -0.888 -2.691 -1.803 17.56 + SO4-2 1.294e-01 2.037e-03 -0.888 -2.691 -1.803 20.60 HSO4- 1.089e-08 5.614e-09 -7.963 -8.251 -0.288 (0) ------------------------------Saturation indices------------------------------- @@ -1278,7 +1278,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.09 -4.45 -4.36 0.000e+00 0 0.000e+00 Bischofite -4.60 -0.14 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.477e-06 -Calcite -0.00 -8.41 -8.41 4.058e-04 4.088e-04 3.026e-06 +Calcite 0.00 -8.41 -8.41 4.058e-04 4.088e-04 3.026e-06 Carnallite -5.52 -1.19 4.33 0.000e+00 0 0.000e+00 Epsomite -1.73 -3.61 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.91 -6.15 -5.25 0.000e+00 0 0.000e+00 @@ -1315,8 +1315,8 @@ Polyhalite -3.95 -17.69 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 4 + Iterations = 17 + Gamma iterations = 5 Osmotic coefficient = 1.13202 Density of water = 0.99706 Total H = 8.999793e+00 @@ -1332,28 +1332,28 @@ Polyhalite -3.95 -17.69 -13.74 0.000e+00 0 0.000e+00 H+ 1.158e-08 3.166e-08 -7.936 -7.500 0.437 0.00 H2O 5.551e+01 8.610e-01 1.744 -0.065 0.000 18.07 Br 5.429e-03 - Br- 5.429e-03 3.891e-03 -2.265 -2.410 -0.145 25.69 + Br- 5.429e-03 3.891e-03 -2.265 -2.410 -0.145 26.50 C(4) 5.373e-04 - HCO3- 4.367e-04 1.346e-04 -3.360 -3.871 -0.511 25.27 + HCO3- 4.367e-04 1.346e-04 -3.360 -3.871 -0.511 26.08 MgCO3 6.591e-05 6.591e-05 -4.181 -4.181 0.000 (0) - CO3-2 2.411e-05 1.947e-07 -4.618 -6.711 -2.093 0.16 + CO3-2 2.411e-05 1.947e-07 -4.618 -6.711 -2.093 3.38 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 5.024e-06 1.077e-05 -5.299 -4.968 0.331 (0) Ca 2.556e-02 - Ca+2 2.556e-02 2.016e-02 -1.593 -1.696 -0.103 -13.89 + Ca+2 2.556e-02 2.016e-02 -1.593 -1.696 -0.103 -10.67 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 3.615e+00 - Cl- 3.615e+00 2.104e+00 0.558 0.323 -0.235 18.80 + Cl- 3.615e+00 2.104e+00 0.558 0.323 -0.235 19.61 K 6.118e-02 - K+ 6.118e-02 4.214e-02 -1.213 -1.375 -0.162 10.01 + K+ 6.118e-02 4.214e-02 -1.213 -1.375 -0.162 10.82 Mg 3.462e-01 - Mg+2 3.462e-01 3.995e-01 -0.461 -0.399 0.062 -17.21 + Mg+2 3.462e-01 3.995e-01 -0.461 -0.399 0.062 -13.99 MgCO3 6.591e-05 6.591e-05 -4.181 -4.181 0.000 (0) MgOH+ 2.105e-05 1.687e-05 -4.677 -4.773 -0.096 (0) Na 3.138e+00 - Na+ 3.138e+00 3.366e+00 0.497 0.527 0.031 -0.23 + Na+ 3.138e+00 3.366e+00 0.497 0.527 0.031 0.58 S(6) 1.469e-01 - SO4-2 1.469e-01 1.758e-03 -0.833 -2.755 -1.922 17.92 + SO4-2 1.469e-01 1.758e-03 -0.833 -2.755 -1.922 21.14 HSO4- 1.068e-08 5.303e-09 -7.971 -8.275 -0.304 (0) ------------------------------Saturation indices------------------------------- @@ -1367,7 +1367,7 @@ S(6) 1.469e-01 Bloedite -2.77 -5.11 -2.35 Na2Mg(SO4)2:4H2O Brucite -2.65 -13.53 -10.88 Mg(OH)2 Burkeite -8.29 -9.06 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -5.52 -1.19 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 1.57 -15.52 -17.08 CaMg(CO3)2 @@ -1433,7 +1433,7 @@ Calcite 0.00 -8.41 -8.41 4.088e-04 4.092e-04 4.426e-07 Carnallite -4.72 -0.39 4.33 0.000e+00 0 0.000e+00 Epsomite -1.56 -3.44 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.53 -5.78 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 3.360e-03 4.267e-03 9.065e-04 +Gypsum -0.00 -4.58 -4.58 3.360e-03 4.267e-03 9.065e-04 Halite -0.39 1.18 1.57 0.000e+00 0 0.000e+00 Hexahydrite -1.72 -3.35 -1.63 0.000e+00 0 0.000e+00 Kieserite -2.78 -2.90 -0.12 0.000e+00 0 0.000e+00 @@ -1466,8 +1466,8 @@ Polyhalite -3.34 -17.09 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 - Iterations = 11 - Gamma iterations = 5 + Iterations = 20 + Gamma iterations = 6 Osmotic coefficient = 1.23104 Density of water = 0.99706 Total H = 6.996168e+00 @@ -1483,28 +1483,28 @@ Polyhalite -3.34 -17.09 -13.74 0.000e+00 0 0.000e+00 H+ 8.155e-09 3.609e-08 -8.089 -7.443 0.646 0.00 H2O 5.551e+01 8.116e-01 1.744 -0.091 0.000 18.07 Br 6.984e-03 - Br- 6.984e-03 5.501e-03 -2.156 -2.260 -0.104 25.82 + Br- 6.984e-03 5.501e-03 -2.156 -2.260 -0.104 26.68 C(4) 6.116e-04 - HCO3- 4.457e-04 1.113e-04 -3.351 -3.953 -0.602 25.40 + HCO3- 4.457e-04 1.113e-04 -3.351 -3.953 -0.602 26.26 MgCO3 1.296e-04 1.296e-04 -3.887 -3.887 0.000 (0) - CO3-2 2.663e-05 1.413e-07 -4.575 -6.850 -2.275 0.66 + CO3-2 2.663e-05 1.413e-07 -4.575 -6.850 -2.275 4.10 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 4.072e-06 1.077e-05 -5.390 -4.968 0.422 (0) Ca 1.849e-02 - Ca+2 1.849e-02 2.778e-02 -1.733 -1.556 0.177 -13.39 + Ca+2 1.849e-02 2.778e-02 -1.733 -1.556 0.177 -9.95 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 4.650e+00 - Cl- 4.650e+00 2.806e+00 0.667 0.448 -0.219 18.93 + Cl- 4.650e+00 2.806e+00 0.667 0.448 -0.219 19.79 K 7.870e-02 - K+ 7.870e-02 5.905e-02 -1.104 -1.229 -0.125 10.14 + K+ 7.870e-02 5.905e-02 -1.104 -1.229 -0.125 11.00 Mg 4.454e-01 - Mg+2 4.452e-01 1.083e+00 -0.351 0.035 0.386 -16.71 + Mg+2 4.452e-01 1.083e+00 -0.351 0.035 0.386 -13.27 MgCO3 1.296e-04 1.296e-04 -3.887 -3.887 0.000 (0) MgOH+ 5.175e-05 3.781e-05 -4.286 -4.422 -0.136 (0) Na 4.036e+00 - Na+ 4.036e+00 5.414e+00 0.606 0.734 0.128 -0.10 + Na+ 4.036e+00 5.414e+00 0.606 0.734 0.128 0.76 S(6) 1.746e-01 - SO4-2 1.746e-01 1.436e-03 -0.758 -2.843 -2.085 18.42 + SO4-2 1.746e-01 1.436e-03 -0.758 -2.843 -2.085 21.86 HSO4- 1.056e-08 4.935e-09 -7.976 -8.307 -0.330 (0) ------------------------------Saturation indices------------------------------- @@ -1526,7 +1526,7 @@ S(6) 1.746e-01 Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O Glaserite -4.84 -8.64 -3.80 NaK3(SO4)2 Glauberite -0.53 -5.78 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.60 -0.09 1.51 H2O Halite -0.39 1.18 1.57 NaCl Hexahydrite -1.72 -3.35 -1.63 MgSO4:6H2O @@ -1577,7 +1577,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.36 -4.36 0.000e+00 5.007e-03 5.007e-03 +Anhydrite -0.00 -4.36 -4.36 0.000e+00 5.007e-03 5.007e-03 Bischofite -3.42 1.03 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.965e-06 Calcite 0.00 -8.41 -8.41 4.092e-04 3.987e-04 -1.051e-05 @@ -1617,8 +1617,8 @@ Polyhalite -2.49 -16.23 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.38 - Iterations = 22 - Gamma iterations = 7 + Iterations = 20 + Gamma iterations = 6 Osmotic coefficient = 1.37531 Density of water = 0.99706 Total H = 5.013234e+00 @@ -1634,35 +1634,35 @@ Polyhalite -2.49 -16.23 -13.74 0.000e+00 0 0.000e+00 H+ 4.582e-09 3.931e-08 -8.339 -7.405 0.933 0.00 H2O 5.551e+01 7.406e-01 1.744 -0.130 0.000 18.07 Br 9.746e-03 - Br- 9.746e-03 8.889e-03 -2.011 -2.051 -0.040 25.98 + Br- 9.746e-03 8.889e-03 -2.011 -2.051 -0.040 26.93 C(4) 9.763e-04 - HCO3- 5.295e-04 9.325e-05 -3.276 -4.030 -0.754 25.56 + HCO3- 5.295e-04 9.325e-05 -3.276 -4.030 -0.754 26.51 MgCO3 4.035e-04 4.035e-04 -3.394 -3.394 0.000 (0) - CO3-2 3.471e-05 1.086e-07 -4.460 -6.964 -2.505 1.28 + CO3-2 3.471e-05 1.086e-07 -4.460 -6.964 -2.505 5.11 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 3.071e-06 1.077e-05 -5.513 -4.968 0.545 (0) Ca 9.637e-03 - Ca+2 9.631e-03 3.614e-02 -2.016 -1.442 0.574 -12.77 + Ca+2 9.631e-03 3.614e-02 -2.016 -1.442 0.574 -8.94 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 5.999e+00 - Cl- 5.999e+00 3.851e+00 0.778 0.586 -0.192 19.09 + Cl- 5.999e+00 3.851e+00 0.778 0.586 -0.192 20.04 K 1.098e-01 - K+ 1.098e-01 9.405e-02 -0.959 -1.027 -0.067 10.30 + K+ 1.098e-01 9.405e-02 -0.959 -1.027 -0.067 11.25 Mg 6.216e-01 - Mg+2 6.210e-01 4.384e+00 -0.207 0.642 0.849 -16.09 + Mg+2 6.210e-01 4.384e+00 -0.207 0.642 0.849 -12.26 MgCO3 4.035e-04 4.035e-04 -3.394 -3.394 0.000 (0) MgOH+ 1.948e-04 1.282e-04 -3.710 -3.892 -0.182 (0) Na 5.142e+00 - Na+ 5.142e+00 9.647e+00 0.711 0.984 0.273 0.06 + Na+ 5.142e+00 9.647e+00 0.711 0.984 0.273 1.01 S(6) 2.273e-01 - SO4-2 2.273e-01 1.203e-03 -0.643 -2.920 -2.276 19.04 + SO4-2 2.273e-01 1.203e-03 -0.643 -2.920 -2.276 22.87 HSO4- 1.034e-08 4.507e-09 -7.985 -8.346 -0.361 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite 0.00 -4.36 -4.36 CaSO4 + Anhydrite -0.00 -4.36 -4.36 CaSO4 Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -3.20 -4.97 -1.78 K2SO4 Bischofite -3.42 1.03 4.46 MgCl2:6H2O @@ -1734,7 +1734,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.138e-06 Calcite 0.00 -8.41 -8.41 3.987e-04 3.902e-04 -8.553e-06 Carnallite -3.19 1.14 4.33 0.000e+00 0 0.000e+00 Epsomite -0.95 -2.83 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 0.000e+00 9.979e-04 9.979e-04 +Glauberite -0.00 -5.25 -5.25 0.000e+00 9.979e-04 9.979e-04 Gypsum -0.05 -4.63 -4.58 0.000e+00 0 0.000e+00 Halite -0.00 1.57 1.57 2.216e-02 1.307e-01 1.085e-01 Hexahydrite -1.06 -2.69 -1.63 0.000e+00 0 0.000e+00 @@ -1768,8 +1768,8 @@ Polyhalite -1.53 -15.27 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62 - Iterations = 12 - Gamma iterations = 5 + Iterations = 29 + Gamma iterations = 7 Osmotic coefficient = 1.44673 Density of water = 0.99706 Total H = 3.013234e+00 @@ -1785,28 +1785,28 @@ Polyhalite -1.53 -15.27 -13.74 0.000e+00 0 0.000e+00 H+ 3.632e-09 3.517e-08 -8.440 -7.454 0.986 0.00 H2O 5.551e+01 7.307e-01 1.744 -0.136 0.000 18.07 Br 1.621e-02 - Br- 1.621e-02 1.605e-02 -1.790 -1.794 -0.004 26.04 + Br- 1.621e-02 1.605e-02 -1.790 -1.794 -0.004 27.24 C(4) 1.787e-03 MgCO3 1.019e-03 1.019e-03 -2.992 -2.992 0.000 (0) - HCO3- 6.776e-04 1.028e-04 -3.169 -3.988 -0.819 25.62 - CO3-2 8.154e-05 1.338e-07 -4.089 -6.873 -2.785 1.53 + HCO3- 6.776e-04 1.028e-04 -3.169 -3.988 -0.819 26.82 + CO3-2 8.154e-05 1.338e-07 -4.089 -6.873 -2.785 6.34 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.932e-06 1.077e-05 -5.533 -4.968 0.565 (0) Ca 6.850e-03 - Ca+2 6.845e-03 2.932e-02 -2.165 -1.533 0.632 -12.52 + Ca+2 6.845e-03 2.932e-02 -2.165 -1.533 0.632 -7.71 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 5.983e+00 - Cl- 5.983e+00 3.956e+00 0.777 0.597 -0.180 19.15 + Cl- 5.983e+00 3.956e+00 0.777 0.597 -0.180 20.35 K 1.827e-01 - K+ 1.827e-01 1.637e-01 -0.738 -0.786 -0.048 10.36 + K+ 1.827e-01 1.637e-01 -0.738 -0.786 -0.048 11.56 Mg 1.034e+00 - Mg+2 1.033e+00 8.987e+00 0.014 0.954 0.940 -15.84 + Mg+2 1.033e+00 8.987e+00 0.014 0.954 0.940 -11.03 MgCO3 1.019e-03 1.019e-03 -2.992 -2.992 0.000 (0) MgOH+ 4.214e-04 2.898e-04 -3.375 -3.538 -0.163 (0) Na 4.484e+00 - Na+ 4.484e+00 9.392e+00 0.652 0.973 0.321 0.12 + Na+ 4.484e+00 9.392e+00 0.652 0.973 0.321 1.32 S(6) 3.319e-01 - SO4-2 3.319e-01 1.483e-03 -0.479 -2.829 -2.350 19.29 + SO4-2 3.319e-01 1.483e-03 -0.479 -2.829 -2.350 24.10 HSO4- 9.639e-09 4.970e-09 -8.016 -8.304 -0.288 (0) ------------------------------Saturation indices------------------------------- @@ -1827,7 +1827,7 @@ S(6) 3.319e-01 Epsomite -0.95 -2.83 -1.88 MgSO4:7H2O Gaylussite -4.59 -14.02 -9.42 CaNa2(CO3)2:5H2O Glaserite -3.24 -7.04 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum -0.05 -4.63 -4.58 CaSO4:2H2O H2O(g) -1.65 -0.14 1.51 H2O Halite -0.00 1.57 1.57 NaCl @@ -1882,12 +1882,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.36 -4.36 4.267e-03 3.826e-03 -4.412e-04 Bischofite -3.00 1.46 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.396e-06 -Calcite -0.00 -8.41 -8.41 3.902e-04 3.855e-04 -4.724e-06 +Calcite 0.00 -8.41 -8.41 3.902e-04 3.855e-04 -4.724e-06 Carnallite -2.97 1.36 4.33 0.000e+00 0 0.000e+00 Epsomite -0.83 -2.71 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.00 -5.25 -5.25 9.979e-04 1.492e-03 4.943e-04 Gypsum -0.06 -4.64 -4.58 0.000e+00 0 0.000e+00 -Halite 0.00 1.57 1.57 1.307e-01 1.574e-01 2.672e-02 +Halite -0.00 1.57 1.57 1.307e-01 1.574e-01 2.672e-02 Hexahydrite -0.93 -2.57 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.75 -1.87 -0.12 0.000e+00 0 0.000e+00 Polyhalite -1.19 -14.94 -13.74 0.000e+00 0 0.000e+00 @@ -1919,8 +1919,8 @@ Polyhalite -1.19 -14.94 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.73 - Iterations = 10 - Gamma iterations = 4 + Iterations = 20 + Gamma iterations = 6 Osmotic coefficient = 1.48593 Density of water = 0.99706 Total H = 2.513234e+00 @@ -1936,28 +1936,28 @@ Polyhalite -1.19 -14.94 -13.74 0.000e+00 0 0.000e+00 H+ 3.317e-09 3.448e-08 -8.479 -7.462 1.017 0.00 H2O 5.551e+01 7.252e-01 1.744 -0.140 0.000 18.07 Br 1.944e-02 - Br- 1.944e-02 2.001e-02 -1.711 -1.699 0.013 26.07 + Br- 1.944e-02 2.001e-02 -1.711 -1.699 0.013 27.36 C(4) 2.290e-03 MgCO3 1.424e-03 1.424e-03 -2.847 -2.847 0.000 (0) - HCO3- 7.421e-04 1.041e-04 -3.130 -3.983 -0.853 25.65 - CO3-2 1.154e-04 1.382e-07 -3.938 -6.859 -2.921 1.64 + HCO3- 7.421e-04 1.041e-04 -3.130 -3.983 -0.853 26.94 + CO3-2 1.154e-04 1.382e-07 -3.938 -6.859 -2.921 6.83 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.874e-06 1.077e-05 -5.542 -4.968 0.574 (0) Ca 6.075e-03 - Ca+2 6.070e-03 2.839e-02 -2.217 -1.547 0.670 -12.41 + Ca+2 6.070e-03 2.839e-02 -2.217 -1.547 0.670 -7.22 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 5.993e+00 - Cl- 5.993e+00 4.020e+00 0.778 0.604 -0.173 19.18 + Cl- 5.993e+00 4.020e+00 0.778 0.604 -0.173 20.47 K 2.191e-01 - K+ 2.191e-01 2.017e-01 -0.659 -0.695 -0.036 10.39 + K+ 2.191e-01 2.017e-01 -0.659 -0.695 -0.036 11.68 Mg 1.240e+00 - Mg+2 1.238e+00 1.215e+01 0.093 1.085 0.992 -15.73 + Mg+2 1.238e+00 1.215e+01 0.093 1.085 0.992 -10.54 MgCO3 1.424e-03 1.424e-03 -2.847 -2.847 0.000 (0) MgOH+ 5.570e-04 3.968e-04 -3.254 -3.401 -0.147 (0) Na 4.152e+00 - Na+ 4.152e+00 9.242e+00 0.618 0.966 0.347 0.15 + Na+ 4.152e+00 9.242e+00 0.618 0.966 0.347 1.44 S(6) 3.737e-01 - SO4-2 3.737e-01 1.532e-03 -0.427 -2.815 -2.387 19.40 + SO4-2 3.737e-01 1.532e-03 -0.427 -2.815 -2.387 24.59 HSO4- 8.983e-09 5.031e-09 -8.047 -8.298 -0.252 (0) ------------------------------Saturation indices------------------------------- @@ -1971,7 +1971,7 @@ S(6) 3.737e-01 Bloedite -0.82 -3.17 -2.35 Na2Mg(SO4)2:4H2O Brucite -1.39 -12.27 -10.88 Mg(OH)2 Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.97 1.36 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 2.90 -14.18 -17.08 CaMg(CO3)2 @@ -1981,7 +1981,7 @@ S(6) 3.737e-01 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum -0.06 -4.64 -4.58 CaSO4:2H2O H2O(g) -1.65 -0.14 1.51 H2O - Halite 0.00 1.57 1.57 NaCl + Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.93 -2.57 -1.63 MgSO4:6H2O Kainite -2.05 -2.24 -0.19 KMgClSO4:3H2O Kalicinite -4.96 -15.02 -10.06 KHCO3 @@ -2036,7 +2036,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.647e-06 Calcite 0.00 -8.41 -8.41 3.855e-04 3.753e-04 -1.015e-05 Carnallite -2.67 1.66 4.33 0.000e+00 0 0.000e+00 Epsomite -0.66 -2.54 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.25 -5.25 1.492e-03 1.758e-03 2.658e-04 +Glauberite 0.00 -5.25 -5.25 1.492e-03 1.758e-03 2.658e-04 Gypsum -0.07 -4.65 -4.58 0.000e+00 0 0.000e+00 Halite 0.00 1.57 1.57 1.574e-01 1.841e-01 2.674e-02 Hexahydrite -0.76 -2.40 -1.63 0.000e+00 0 0.000e+00 @@ -2070,8 +2070,8 @@ Polyhalite -0.75 -14.50 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.89 - Iterations = 10 - Gamma iterations = 5 + Iterations = 19 + Gamma iterations = 6 Osmotic coefficient = 1.54711 Density of water = 0.99706 Total H = 2.013234e+00 @@ -2087,28 +2087,28 @@ Polyhalite -0.75 -14.50 -13.74 0.000e+00 0 0.000e+00 H+ 2.859e-09 3.339e-08 -8.544 -7.476 1.067 0.00 H2O 5.551e+01 7.160e-01 1.744 -0.145 0.000 18.07 Br 2.427e-02 - Br- 2.427e-02 2.650e-02 -1.615 -1.577 0.038 26.11 + Br- 2.427e-02 2.650e-02 -1.615 -1.577 0.038 27.42 C(4) 3.327e-03 MgCO3 2.265e-03 2.265e-03 -2.645 -2.645 0.000 (0) - HCO3- 8.617e-04 1.061e-04 -3.065 -3.974 -0.909 25.69 - CO3-2 1.917e-04 1.455e-07 -3.717 -6.837 -3.120 1.82 + HCO3- 8.617e-04 1.061e-04 -3.065 -3.974 -0.909 27.00 + CO3-2 1.917e-04 1.455e-07 -3.717 -6.837 -3.120 7.06 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.769e-06 1.077e-05 -5.558 -4.968 0.590 (0) Ca 5.013e-03 - Ca+2 5.008e-03 2.696e-02 -2.300 -1.569 0.731 -12.23 + Ca+2 5.008e-03 2.696e-02 -2.300 -1.569 0.731 -6.99 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 6.007e+00 - Cl- 6.007e+00 4.125e+00 0.779 0.615 -0.163 19.22 + Cl- 6.007e+00 4.125e+00 0.779 0.615 -0.163 20.53 K 2.735e-01 - K+ 2.735e-01 2.626e-01 -0.563 -0.581 -0.018 10.43 + K+ 2.735e-01 2.626e-01 -0.563 -0.581 -0.018 11.74 Mg 1.548e+00 - Mg+2 1.545e+00 1.837e+01 0.189 1.264 1.075 -15.55 + Mg+2 1.545e+00 1.837e+01 0.189 1.264 1.075 -10.31 MgCO3 2.265e-03 2.265e-03 -2.645 -2.645 0.000 (0) MgOH+ 8.105e-04 6.114e-04 -3.091 -3.214 -0.122 (0) Na 3.680e+00 - Na+ 3.680e+00 9.007e+00 0.566 0.955 0.389 0.19 + Na+ 3.680e+00 9.007e+00 0.566 0.955 0.389 1.50 S(6) 4.487e-01 - SO4-2 4.487e-01 1.613e-03 -0.348 -2.792 -2.444 19.58 + SO4-2 4.487e-01 1.613e-03 -0.348 -2.792 -2.444 24.82 HSO4- 8.133e-09 5.130e-09 -8.090 -8.290 -0.200 (0) ------------------------------Saturation indices------------------------------- @@ -2129,7 +2129,7 @@ S(6) 4.487e-01 Epsomite -0.66 -2.54 -1.88 MgSO4:7H2O Gaylussite -4.64 -14.06 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.57 -6.37 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum -0.07 -4.65 -4.58 CaSO4:2H2O H2O(g) -1.66 -0.15 1.51 H2O Halite 0.00 1.57 1.57 NaCl @@ -2184,10 +2184,10 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.36 -4.36 3.617e-03 3.785e-03 1.685e-04 Bischofite -2.67 1.79 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.496e-06 -Calcite -0.00 -8.41 -8.41 3.753e-04 3.596e-04 -1.575e-05 +Calcite 0.00 -8.41 -8.41 3.753e-04 3.596e-04 -1.575e-05 Carnallite -2.39 1.94 4.33 0.000e+00 0 0.000e+00 Epsomite -0.51 -2.39 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.25 -5.25 1.758e-03 1.636e-03 -1.220e-04 +Glauberite 0.00 -5.25 -5.25 1.758e-03 1.636e-03 -1.220e-04 Gypsum -0.08 -4.67 -4.58 0.000e+00 0 0.000e+00 Halite -0.00 1.57 1.57 1.841e-01 2.030e-01 1.890e-02 Hexahydrite -0.60 -2.24 -1.63 0.000e+00 0 0.000e+00 @@ -2221,8 +2221,8 @@ Polyhalite -0.33 -14.07 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.04 - Iterations = 10 - Gamma iterations = 5 + Iterations = 23 + Gamma iterations = 6 Osmotic coefficient = 1.61498 Density of water = 0.99706 Total H = 1.661234e+00 @@ -2238,28 +2238,28 @@ Polyhalite -0.33 -14.07 -13.74 0.000e+00 0 0.000e+00 H+ 2.398e-09 3.217e-08 -8.620 -7.492 1.128 0.00 H2O 5.551e+01 7.049e-01 1.744 -0.152 0.000 18.07 Br 2.941e-02 - Br- 2.941e-02 3.421e-02 -1.531 -1.466 0.066 26.16 + Br- 2.941e-02 3.421e-02 -1.531 -1.466 0.066 27.51 C(4) 4.984e-03 MgCO3 3.621e-03 3.621e-03 -2.441 -2.441 0.000 (0) - HCO3- 1.031e-03 1.084e-04 -2.987 -3.965 -0.978 25.74 - CO3-2 3.242e-04 1.543e-07 -3.489 -6.812 -3.322 2.02 + HCO3- 1.031e-03 1.084e-04 -2.987 -3.965 -0.978 27.09 + CO3-2 3.242e-04 1.543e-07 -3.489 -6.812 -3.322 7.42 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.631e-06 1.077e-05 -5.580 -4.968 0.612 (0) Ca 4.021e-03 - Ca+2 4.015e-03 2.543e-02 -2.396 -1.595 0.802 -12.03 + Ca+2 4.015e-03 2.543e-02 -2.396 -1.595 0.802 -6.63 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 6.017e+00 - Cl- 6.017e+00 4.247e+00 0.779 0.628 -0.151 19.27 + Cl- 6.017e+00 4.247e+00 0.779 0.628 -0.151 20.62 K 3.315e-01 - K+ 3.315e-01 3.332e-01 -0.480 -0.477 0.002 10.48 + K+ 3.315e-01 3.332e-01 -0.480 -0.477 0.002 11.83 Mg 1.876e+00 - Mg+2 1.871e+00 2.769e+01 0.272 1.442 1.170 -15.35 + Mg+2 1.871e+00 2.769e+01 0.272 1.442 1.170 -9.95 MgCO3 3.621e-03 3.621e-03 -2.441 -2.441 0.000 (0) MgOH+ 1.167e-03 9.418e-04 -2.933 -3.026 -0.093 (0) Na 3.213e+00 - Na+ 3.213e+00 8.747e+00 0.507 0.942 0.435 0.24 + Na+ 3.213e+00 8.747e+00 0.507 0.942 0.435 1.59 S(6) 5.489e-01 - SO4-2 5.489e-01 1.710e-03 -0.261 -2.767 -2.507 19.78 + SO4-2 5.489e-01 1.710e-03 -0.261 -2.767 -2.507 25.18 HSO4- 7.380e-09 5.241e-09 -8.132 -8.281 -0.149 (0) ------------------------------Saturation indices------------------------------- @@ -2273,14 +2273,14 @@ S(6) 5.489e-01 Bloedite -0.47 -2.82 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.99 -11.87 -10.88 Mg(OH)2 Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.39 1.94 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 3.31 -13.78 -17.08 CaMg(CO3)2 Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.22 -6.02 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum -0.08 -4.67 -4.58 CaSO4:2H2O H2O(g) -1.66 -0.15 1.51 H2O Halite -0.00 1.57 1.57 NaCl @@ -2335,12 +2335,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.36 -4.36 3.785e-03 3.925e-03 1.400e-04 Bischofite -2.61 1.84 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.203e-07 -Calcite 0.00 -8.41 -8.41 3.596e-04 3.522e-04 -7.355e-06 +Calcite -0.00 -8.41 -8.41 3.596e-04 3.522e-04 -7.355e-06 Carnallite -2.30 2.03 4.33 0.000e+00 0 0.000e+00 Epsomite -0.45 -2.33 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 1.636e-03 1.512e-03 -1.244e-04 +Glauberite 0.00 -5.24 -5.25 1.636e-03 1.512e-03 -1.244e-04 Gypsum -0.09 -4.67 -4.58 0.000e+00 0 0.000e+00 -Halite 0.00 1.57 1.57 2.030e-01 2.084e-01 5.401e-03 +Halite -0.00 1.57 1.57 2.030e-01 2.084e-01 5.401e-03 Hexahydrite -0.54 -2.18 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.28 -1.41 -0.12 0.000e+00 0 0.000e+00 Polyhalite -0.18 -13.93 -13.74 0.000e+00 0 0.000e+00 @@ -2372,8 +2372,8 @@ Polyhalite -0.18 -13.93 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.09 - Iterations = 9 - Gamma iterations = 4 + Iterations = 28 + Gamma iterations = 7 Osmotic coefficient = 1.64036 Density of water = 0.99706 Total H = 1.561234e+00 @@ -2389,28 +2389,28 @@ Polyhalite -0.18 -13.93 -13.74 0.000e+00 0 0.000e+00 H+ 2.238e-09 3.172e-08 -8.650 -7.499 1.152 0.00 H2O 5.551e+01 7.005e-01 1.744 -0.155 0.000 18.07 Br 3.130e-02 - Br- 3.130e-02 3.728e-02 -1.505 -1.429 0.076 26.18 + Br- 3.130e-02 3.728e-02 -1.505 -1.429 0.076 27.61 C(4) 5.790e-03 MgCO3 4.283e-03 4.283e-03 -2.368 -2.368 0.000 (0) - HCO3- 1.107e-03 1.093e-04 -2.956 -3.961 -1.006 25.76 - CO3-2 3.911e-04 1.578e-07 -3.408 -6.802 -3.394 2.10 + HCO3- 1.107e-03 1.093e-04 -2.956 -3.961 -1.006 27.19 + CO3-2 3.911e-04 1.578e-07 -3.408 -6.802 -3.394 7.82 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.574e-06 1.077e-05 -5.589 -4.968 0.621 (0) Ca 3.695e-03 - Ca+2 3.689e-03 2.487e-02 -2.433 -1.604 0.829 -11.95 + Ca+2 3.689e-03 2.487e-02 -2.433 -1.604 0.829 -6.23 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 6.018e+00 - Cl- 6.018e+00 4.295e+00 0.779 0.633 -0.147 19.29 + Cl- 6.018e+00 4.295e+00 0.779 0.633 -0.147 20.72 K 3.527e-01 - K+ 3.527e-01 3.606e-01 -0.453 -0.443 0.010 10.50 + K+ 3.527e-01 3.606e-01 -0.453 -0.443 0.010 11.93 Mg 1.996e+00 - Mg+2 1.990e+00 3.204e+01 0.299 1.506 1.207 -15.27 + Mg+2 1.990e+00 3.204e+01 0.299 1.506 1.207 -9.55 MgCO3 4.283e-03 4.283e-03 -2.368 -2.368 0.000 (0) MgOH+ 1.326e-03 1.098e-03 -2.878 -2.959 -0.082 (0) Na 3.052e+00 - Na+ 3.052e+00 8.651e+00 0.485 0.937 0.452 0.26 + Na+ 3.052e+00 8.651e+00 0.485 0.937 0.452 1.69 S(6) 5.918e-01 - SO4-2 5.918e-01 1.748e-03 -0.228 -2.757 -2.530 19.86 + SO4-2 5.918e-01 1.748e-03 -0.228 -2.757 -2.530 25.58 HSO4- 7.140e-09 5.283e-09 -8.146 -8.277 -0.131 (0) ------------------------------Saturation indices------------------------------- @@ -2424,17 +2424,17 @@ S(6) 5.918e-01 Bloedite -0.41 -2.75 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.92 -11.80 -10.88 Mg(OH)2 Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -2.30 2.03 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 3.38 -13.70 -17.08 CaMg(CO3)2 Epsomite -0.45 -2.33 -1.88 MgSO4:7H2O Gaylussite -4.69 -14.11 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.10 -5.91 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 Gypsum -0.09 -4.67 -4.58 CaSO4:2H2O H2O(g) -1.66 -0.15 1.51 H2O - Halite 0.00 1.57 1.57 NaCl + Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.54 -2.18 -1.63 MgSO4:6H2O Kainite -1.33 -1.53 -0.19 KMgClSO4:3H2O Kalicinite -4.69 -14.74 -10.06 KHCO3 @@ -2486,12 +2486,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.36 -4.36 3.925e-03 4.129e-03 2.040e-04 Bischofite -2.55 1.91 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.834e-07 -Calcite 0.00 -8.41 -8.41 3.522e-04 3.426e-04 -9.597e-06 +Calcite -0.00 -8.41 -8.41 3.522e-04 3.426e-04 -9.597e-06 Carnallite -2.19 2.14 4.33 0.000e+00 0 0.000e+00 Epsomite -0.39 -2.27 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 1.512e-03 1.325e-03 -1.865e-04 +Glauberite -0.00 -5.25 -5.25 1.512e-03 1.325e-03 -1.865e-04 Gypsum -0.10 -4.68 -4.58 0.000e+00 0 0.000e+00 -Halite -0.00 1.57 1.57 2.084e-01 2.138e-01 5.429e-03 +Halite 0.00 1.57 1.57 2.084e-01 2.138e-01 5.429e-03 Hexahydrite -0.48 -2.12 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.20 -1.33 -0.12 0.000e+00 0 0.000e+00 Polyhalite -0.02 -13.77 -13.74 0.000e+00 0 0.000e+00 @@ -2523,8 +2523,8 @@ Polyhalite -0.02 -13.77 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.15 - Iterations = 9 - Gamma iterations = 4 + Iterations = 26 + Gamma iterations = 6 Osmotic coefficient = 1.66943 Density of water = 0.99706 Total H = 1.461234e+00 @@ -2540,28 +2540,28 @@ Polyhalite -0.02 -13.77 -13.74 0.000e+00 0 0.000e+00 H+ 2.061e-09 3.120e-08 -8.686 -7.506 1.180 0.00 H2O 5.551e+01 6.952e-01 1.744 -0.158 0.000 18.07 Br 3.344e-02 - Br- 3.344e-02 4.093e-02 -1.476 -1.388 0.088 26.20 + Br- 3.344e-02 4.093e-02 -1.476 -1.388 0.088 27.65 C(4) 6.871e-03 MgCO3 5.174e-03 5.174e-03 -2.286 -2.286 0.000 (0) - HCO3- 1.206e-03 1.103e-04 -2.919 -3.957 -1.039 25.78 - CO3-2 4.827e-04 1.619e-07 -3.316 -6.791 -3.475 2.18 + HCO3- 1.206e-03 1.103e-04 -2.919 -3.957 -1.039 27.23 + CO3-2 4.827e-04 1.619e-07 -3.316 -6.791 -3.475 7.97 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.505e-06 1.077e-05 -5.601 -4.968 0.633 (0) Ca 3.349e-03 - Ca+2 3.343e-03 2.425e-02 -2.476 -1.615 0.860 -11.87 + Ca+2 3.343e-03 2.425e-02 -2.476 -1.615 0.860 -6.08 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 6.017e+00 - Cl- 6.017e+00 4.350e+00 0.779 0.638 -0.141 19.31 + Cl- 6.017e+00 4.350e+00 0.779 0.638 -0.141 20.76 K 3.768e-01 - K+ 3.768e-01 3.927e-01 -0.424 -0.406 0.018 10.52 + K+ 3.768e-01 3.927e-01 -0.424 -0.406 0.018 11.97 Mg 2.133e+00 - Mg+2 2.126e+00 3.773e+01 0.328 1.577 1.249 -15.19 + Mg+2 2.126e+00 3.773e+01 0.328 1.577 1.249 -9.40 MgCO3 5.174e-03 5.174e-03 -2.286 -2.286 0.000 (0) MgOH+ 1.527e-03 1.305e-03 -2.816 -2.884 -0.068 (0) Na 2.877e+00 - Na+ 2.877e+00 8.541e+00 0.459 0.932 0.473 0.28 + Na+ 2.877e+00 8.541e+00 0.459 0.932 0.473 1.73 S(6) 6.451e-01 - SO4-2 6.451e-01 1.793e-03 -0.190 -2.746 -2.556 19.94 + SO4-2 6.451e-01 1.793e-03 -0.190 -2.746 -2.556 25.73 HSO4- 6.887e-09 5.331e-09 -8.162 -8.273 -0.111 (0) ------------------------------Saturation indices------------------------------- @@ -2575,17 +2575,17 @@ S(6) 6.451e-01 Bloedite -0.34 -2.68 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.84 -11.72 -10.88 Mg(OH)2 Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -2.19 2.14 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 3.46 -13.62 -17.08 CaMg(CO3)2 Epsomite -0.39 -2.27 -1.88 MgSO4:7H2O Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O Glaserite -1.98 -5.78 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum -0.10 -4.68 -4.58 CaSO4:2H2O H2O(g) -1.67 -0.16 1.51 H2O - Halite -0.00 1.57 1.57 NaCl + Halite 0.00 1.57 1.57 NaCl Hexahydrite -0.48 -2.12 -1.63 MgSO4:6H2O Kainite -1.22 -1.41 -0.19 KMgClSO4:3H2O Kalicinite -4.64 -14.70 -10.06 KHCO3 @@ -2634,18 +2634,18 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.36 -4.36 4.129e-03 4.145e-03 1.542e-05 +Anhydrite 0.00 -4.36 -4.36 4.129e-03 4.145e-03 1.542e-05 Bischofite -2.49 1.96 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.684e-07 -Calcite -0.00 -8.41 -8.41 3.426e-04 3.344e-04 -8.172e-06 +Calcite 0.00 -8.41 -8.41 3.426e-04 3.344e-04 -8.172e-06 Carnallite -2.16 2.17 4.33 0.000e+00 0 0.000e+00 Epsomite -0.34 -2.22 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.25 -5.25 1.325e-03 6.336e-04 -6.914e-04 +Glauberite 0.00 -5.25 -5.25 1.325e-03 6.336e-04 -6.914e-04 Gypsum -0.10 -4.68 -4.58 0.000e+00 0 0.000e+00 Halite -0.00 1.57 1.57 2.138e-01 2.197e-01 5.837e-03 Hexahydrite -0.43 -2.06 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.13 -1.26 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 0.000e+00 3.453e-04 3.453e-04 +Polyhalite 0.00 -13.74 -13.74 0.000e+00 3.453e-04 3.453e-04 -----------------------------Solution composition------------------------------ @@ -2674,8 +2674,8 @@ Polyhalite -0.00 -13.74 -13.74 0.000e+00 3.453e-04 3.453e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.22 - Iterations = 10 - Gamma iterations = 5 + Iterations = 27 + Gamma iterations = 7 Osmotic coefficient = 1.70108 Density of water = 0.99706 Total H = 1.359853e+00 @@ -2691,49 +2691,49 @@ Polyhalite -0.00 -13.74 -13.74 0.000e+00 3.453e-04 3.453e-04 H+ 1.934e-09 3.092e-08 -8.714 -7.510 1.204 0.00 H2O 5.551e+01 6.910e-01 1.744 -0.161 0.000 18.07 Br 3.593e-02 - Br- 3.593e-02 4.499e-02 -1.445 -1.347 0.098 26.22 + Br- 3.593e-02 4.499e-02 -1.445 -1.347 0.098 27.69 C(4) 8.012e-03 MgCO3 6.112e-03 6.112e-03 -2.214 -2.214 0.000 (0) - HCO3- 1.298e-03 1.106e-04 -2.887 -3.956 -1.069 25.80 - CO3-2 5.937e-04 1.638e-07 -3.226 -6.786 -3.559 2.26 + HCO3- 1.298e-03 1.106e-04 -2.887 -3.956 -1.069 27.27 + CO3-2 5.937e-04 1.638e-07 -3.226 -6.786 -3.559 8.15 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.445e-06 1.077e-05 -5.612 -4.968 0.644 (0) Ca 3.072e-03 - Ca+2 3.066e-03 2.395e-02 -2.513 -1.621 0.893 -11.79 + Ca+2 3.066e-03 2.395e-02 -2.513 -1.621 0.893 -5.90 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 5.989e+00 - Cl- 5.989e+00 4.376e+00 0.777 0.641 -0.136 19.33 + Cl- 5.989e+00 4.376e+00 0.777 0.641 -0.136 20.80 K 3.485e-01 - K+ 3.485e-01 3.711e-01 -0.458 -0.431 0.027 10.54 + K+ 3.485e-01 3.711e-01 -0.458 -0.431 0.027 12.01 Mg 2.263e+00 - Mg+2 2.256e+00 4.403e+01 0.353 1.644 1.290 -15.11 + Mg+2 2.256e+00 4.403e+01 0.353 1.644 1.290 -9.22 MgCO3 6.112e-03 6.112e-03 -2.214 -2.214 0.000 (0) MgOH+ 1.719e-03 1.527e-03 -2.765 -2.816 -0.051 (0) Na 2.728e+00 - Na+ 2.728e+00 8.489e+00 0.436 0.929 0.493 0.30 + Na+ 2.728e+00 8.489e+00 0.436 0.929 0.493 1.77 S(6) 6.921e-01 - SO4-2 6.921e-01 1.815e-03 -0.160 -2.741 -2.581 20.02 + SO4-2 6.921e-01 1.815e-03 -0.160 -2.741 -2.581 25.91 HSO4- 6.599e-09 5.347e-09 -8.181 -8.272 -0.091 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 + Anhydrite 0.00 -4.36 -4.36 CaSO4 Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.83 -3.60 -1.78 K2SO4 Bischofite -2.49 1.96 4.46 MgCl2:6H2O Bloedite -0.28 -2.62 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.77 -11.65 -10.88 Mg(OH)2 Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.16 2.17 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 3.53 -13.55 -17.08 CaMg(CO3)2 Epsomite -0.34 -2.22 -1.88 MgSO4:7H2O Gaylussite -4.72 -14.14 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.04 -5.84 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum -0.10 -4.68 -4.58 CaSO4:2H2O H2O(g) -1.67 -0.16 1.51 H2O Halite -0.00 1.57 1.57 NaCl @@ -2752,7 +2752,7 @@ S(6) 6.921e-01 Nesquehonite -0.46 -5.62 -5.17 MgCO3:3H2O Pentahydrite -0.62 -1.90 -1.28 MgSO4:5H2O Pirssonite -4.42 -13.66 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.33 -5.66 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.69 0.21 0.90 KCl @@ -2785,10 +2785,10 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.36 -4.36 4.145e-03 4.073e-03 -7.178e-05 +Anhydrite 0.00 -4.36 -4.36 4.145e-03 4.073e-03 -7.178e-05 Bischofite -2.43 2.03 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.435e-07 -Calcite 0.00 -8.41 -8.41 3.344e-04 3.248e-04 -9.685e-06 +Calcite -0.00 -8.41 -8.41 3.344e-04 3.248e-04 -9.685e-06 Carnallite -2.12 2.21 4.33 0.000e+00 0 0.000e+00 Epsomite -0.29 -2.17 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.01 -5.25 -5.25 6.336e-04 0 -6.336e-04 @@ -2796,7 +2796,7 @@ Gypsum -0.11 -4.69 -4.58 0.000e+00 0 0.000e+00 Halite -0.00 1.57 1.57 2.197e-01 2.254e-01 5.722e-03 Hexahydrite -0.37 -2.00 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.06 -1.18 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 3.453e-04 7.058e-04 3.605e-04 +Polyhalite -0.00 -13.74 -13.74 3.453e-04 7.058e-04 3.605e-04 -----------------------------Solution composition------------------------------ @@ -2825,8 +2825,8 @@ Polyhalite 0.00 -13.74 -13.74 3.453e-04 7.058e-04 3.605e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.31 - Iterations = 10 - Gamma iterations = 5 + Iterations = 26 + Gamma iterations = 6 Osmotic coefficient = 1.73994 Density of water = 0.99706 Total H = 1.258411e+00 @@ -2842,42 +2842,42 @@ Polyhalite 0.00 -13.74 -13.74 3.453e-04 7.058e-04 3.605e-04 H+ 1.807e-09 3.085e-08 -8.743 -7.511 1.232 0.00 H2O 5.551e+01 6.858e-01 1.744 -0.164 0.000 18.07 Br 3.883e-02 - Br- 3.883e-02 4.985e-02 -1.411 -1.302 0.108 26.24 + Br- 3.883e-02 4.985e-02 -1.411 -1.302 0.108 27.73 C(4) 9.464e-03 MgCO3 7.311e-03 7.311e-03 -2.136 -2.136 0.000 (0) - HCO3- 1.402e-03 1.100e-04 -2.853 -3.958 -1.105 25.82 - CO3-2 7.429e-04 1.633e-07 -3.129 -6.787 -3.658 2.34 + HCO3- 1.402e-03 1.100e-04 -2.853 -3.958 -1.105 27.31 + CO3-2 7.429e-04 1.633e-07 -3.129 -6.787 -3.658 8.30 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.384e-06 1.077e-05 -5.623 -4.968 0.655 (0) Ca 2.800e-03 - Ca+2 2.794e-03 2.403e-02 -2.554 -1.619 0.935 -11.71 + Ca+2 2.794e-03 2.403e-02 -2.554 -1.619 0.935 -5.75 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 5.968e+00 - Cl- 5.968e+00 4.412e+00 0.776 0.645 -0.131 19.35 + Cl- 5.968e+00 4.412e+00 0.776 0.645 -0.131 20.84 K 3.130e-01 - K+ 3.130e-01 3.424e-01 -0.504 -0.465 0.039 10.56 + K+ 3.130e-01 3.424e-01 -0.504 -0.465 0.039 12.05 Mg 2.414e+00 - Mg+2 2.405e+00 5.284e+01 0.381 1.723 1.342 -15.03 + Mg+2 2.405e+00 5.284e+01 0.381 1.723 1.342 -9.07 MgCO3 7.311e-03 7.311e-03 -2.136 -2.136 0.000 (0) MgOH+ 1.953e-03 1.823e-03 -2.709 -2.739 -0.030 (0) Na 2.555e+00 - Na+ 2.555e+00 8.420e+00 0.407 0.925 0.518 0.32 + Na+ 2.555e+00 8.420e+00 0.407 0.925 0.518 1.81 S(6) 7.388e-01 - SO4-2 7.388e-01 1.809e-03 -0.131 -2.743 -2.611 20.10 + SO4-2 7.388e-01 1.809e-03 -0.131 -2.743 -2.611 26.06 HSO4- 6.226e-09 5.318e-09 -8.206 -8.274 -0.069 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 + Anhydrite 0.00 -4.36 -4.36 CaSO4 Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.90 -3.67 -1.78 K2SO4 Bischofite -2.43 2.03 4.46 MgCl2:6H2O Bloedite -0.22 -2.57 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.70 -11.58 -10.88 Mg(OH)2 Burkeite -5.95 -6.72 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -2.12 2.21 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 3.61 -13.47 -17.08 CaMg(CO3)2 @@ -2903,7 +2903,7 @@ S(6) 7.388e-01 Nesquehonite -0.39 -5.56 -5.17 MgCO3:3H2O Pentahydrite -0.55 -1.84 -1.28 MgSO4:5H2O Pirssonite -4.44 -13.67 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.35 -5.68 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.72 0.18 0.90 KCl @@ -2936,7 +2936,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.36 -4.36 4.073e-03 3.754e-03 -3.188e-04 +Anhydrite 0.00 -4.36 -4.36 4.073e-03 3.754e-03 -3.188e-04 Bischofite -2.37 2.09 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.774e-07 Calcite 0.00 -8.41 -8.41 3.248e-04 3.193e-04 -5.407e-06 @@ -2947,7 +2947,7 @@ Gypsum -0.11 -4.69 -4.58 0.000e+00 0 0.000e+00 Halite -0.00 1.57 1.57 2.254e-01 2.284e-01 2.954e-03 Hexahydrite -0.34 -1.97 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.02 -1.14 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 7.058e-04 8.694e-04 1.636e-04 +Polyhalite 0.00 -13.74 -13.74 7.058e-04 8.694e-04 1.636e-04 -----------------------------Solution composition------------------------------ @@ -2976,8 +2976,8 @@ Polyhalite -0.00 -13.74 -13.74 7.058e-04 8.694e-04 1.636e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.36 - Iterations = 9 - Gamma iterations = 5 + Iterations = 31 + Gamma iterations = 7 Osmotic coefficient = 1.77173 Density of water = 0.99706 Total H = 1.197756e+00 @@ -2993,35 +2993,35 @@ Polyhalite -0.00 -13.74 -13.74 7.058e-04 8.694e-04 1.636e-04 H+ 1.743e-09 3.144e-08 -8.759 -7.503 1.256 0.00 H2O 5.551e+01 6.814e-01 1.744 -0.167 0.000 18.07 Br 4.079e-02 - Br- 4.079e-02 5.321e-02 -1.389 -1.274 0.115 26.25 + Br- 4.079e-02 5.321e-02 -1.389 -1.274 0.115 27.77 C(4) 1.040e-02 MgCO3 8.103e-03 8.103e-03 -2.091 -2.091 0.000 (0) - HCO3- 1.448e-03 1.073e-04 -2.839 -3.969 -1.130 25.83 - CO3-2 8.420e-04 1.562e-07 -3.075 -6.806 -3.732 2.38 + HCO3- 1.448e-03 1.073e-04 -2.839 -3.969 -1.130 27.35 + CO3-2 8.420e-04 1.562e-07 -3.075 -6.806 -3.732 8.46 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.361e-06 1.077e-05 -5.627 -4.968 0.659 (0) Ca 2.670e-03 - Ca+2 2.664e-03 2.512e-02 -2.574 -1.600 0.974 -11.67 + Ca+2 2.664e-03 2.512e-02 -2.574 -1.600 0.974 -5.59 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 5.996e+00 - Cl- 5.996e+00 4.464e+00 0.778 0.650 -0.128 19.36 + Cl- 5.996e+00 4.464e+00 0.778 0.650 -0.128 20.88 K 2.986e-01 - K+ 2.986e-01 3.346e-01 -0.525 -0.475 0.050 10.57 + K+ 2.986e-01 3.346e-01 -0.525 -0.475 0.050 12.09 Mg 2.521e+00 - Mg+2 2.511e+00 6.120e+01 0.400 1.787 1.387 -14.99 + Mg+2 2.511e+00 6.120e+01 0.400 1.787 1.387 -8.91 MgCO3 8.103e-03 8.103e-03 -2.091 -2.091 0.000 (0) MgOH+ 2.114e-03 2.059e-03 -2.675 -2.686 -0.012 (0) Na 2.411e+00 - Na+ 2.411e+00 8.324e+00 0.382 0.920 0.538 0.33 + Na+ 2.411e+00 8.324e+00 0.382 0.920 0.538 1.85 S(6) 7.451e-01 - SO4-2 7.451e-01 1.731e-03 -0.128 -2.762 -2.634 20.14 + SO4-2 7.451e-01 1.731e-03 -0.128 -2.762 -2.634 26.22 HSO4- 5.833e-09 5.185e-09 -8.234 -8.285 -0.051 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 + Anhydrite 0.00 -4.36 -4.36 CaSO4 Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.94 -3.71 -1.78 K2SO4 Bischofite -2.37 2.09 4.46 MgCl2:6H2O @@ -3054,7 +3054,7 @@ S(6) 7.451e-01 Nesquehonite -0.35 -5.52 -5.17 MgCO3:3H2O Pentahydrite -0.52 -1.81 -1.28 MgSO4:5H2O Pirssonite -4.47 -13.70 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.36 -5.69 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.73 0.17 0.90 KCl @@ -3127,8 +3127,8 @@ Polyhalite 0.00 -13.74 -13.74 8.694e-04 1.030e-03 1.607e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.43 - Iterations = 9 - Gamma iterations = 5 + Iterations = 40 + Gamma iterations = 7 Osmotic coefficient = 1.80804 Density of water = 0.99706 Total H = 1.137114e+00 @@ -3144,28 +3144,28 @@ Polyhalite 0.00 -13.74 -13.74 8.694e-04 1.030e-03 1.607e-04 H+ 1.671e-09 3.211e-08 -8.777 -7.493 1.284 0.00 H2O 5.551e+01 6.763e-01 1.744 -0.170 0.000 18.07 Br 4.297e-02 - Br- 4.297e-02 5.703e-02 -1.367 -1.244 0.123 26.26 + Br- 4.297e-02 5.703e-02 -1.367 -1.244 0.123 27.79 C(4) 1.158e-02 MgCO3 9.097e-03 9.097e-03 -2.041 -2.041 0.000 (0) - HCO3- 1.504e-03 1.043e-04 -2.823 -3.982 -1.159 25.84 - CO3-2 9.663e-04 1.487e-07 -3.015 -6.828 -3.813 2.44 + HCO3- 1.504e-03 1.043e-04 -2.823 -3.982 -1.159 27.37 + CO3-2 9.663e-04 1.487e-07 -3.015 -6.828 -3.813 8.55 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.335e-06 1.077e-05 -5.632 -4.968 0.664 (0) Ca 2.525e-03 - Ca+2 2.519e-03 2.639e-02 -2.599 -1.578 1.020 -11.61 + Ca+2 2.519e-03 2.639e-02 -2.599 -1.578 1.020 -5.50 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 6.031e+00 - Cl- 6.031e+00 4.525e+00 0.780 0.656 -0.125 19.37 + Cl- 6.031e+00 4.525e+00 0.780 0.656 -0.125 20.90 K 2.831e-01 - K+ 2.831e-01 3.262e-01 -0.548 -0.486 0.062 10.58 + K+ 2.831e-01 3.262e-01 -0.548 -0.486 0.062 12.11 Mg 2.640e+00 - Mg+2 2.629e+00 7.221e+01 0.420 1.859 1.439 -14.93 + Mg+2 2.629e+00 7.221e+01 0.420 1.859 1.439 -8.82 MgCO3 9.097e-03 9.097e-03 -2.041 -2.041 0.000 (0) MgOH+ 2.311e-03 2.361e-03 -2.636 -2.627 0.009 (0) Na 2.255e+00 - Na+ 2.255e+00 8.210e+00 0.353 0.914 0.561 0.34 + Na+ 2.255e+00 8.210e+00 0.353 0.914 0.561 1.87 S(6) 7.525e-01 - SO4-2 7.525e-01 1.647e-03 -0.123 -2.783 -2.660 20.20 + SO4-2 7.525e-01 1.647e-03 -0.123 -2.783 -2.660 26.31 HSO4- 5.427e-09 5.039e-09 -8.265 -8.298 -0.032 (0) ------------------------------Saturation indices------------------------------- @@ -3238,7 +3238,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.36 -4.36 3.443e-03 3.140e-03 -3.030e-04 +Anhydrite 0.00 -4.36 -4.36 3.443e-03 3.140e-03 -3.030e-04 Bischofite -2.23 2.22 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.354e-07 Calcite 0.00 -8.41 -8.41 3.125e-04 3.035e-04 -8.944e-06 @@ -3249,7 +3249,7 @@ Gypsum -0.13 -4.71 -4.58 0.000e+00 0 0.000e+00 Halite -0.00 1.57 1.57 2.313e-01 2.341e-01 2.858e-03 Hexahydrite -0.28 -1.91 -1.63 0.000e+00 0 0.000e+00 Kieserite -0.92 -1.04 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 1.030e-03 1.188e-03 1.575e-04 +Polyhalite 0.00 -13.74 -13.74 1.030e-03 1.188e-03 1.575e-04 -----------------------------Solution composition------------------------------ @@ -3278,8 +3278,8 @@ Polyhalite -0.00 -13.74 -13.74 1.030e-03 1.188e-03 1.575e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.49 - Iterations = 9 - Gamma iterations = 5 + Iterations = 32 + Gamma iterations = 6 Osmotic coefficient = 1.84989 Density of water = 0.99706 Total H = 1.076484e+00 @@ -3295,35 +3295,35 @@ Polyhalite -0.00 -13.74 -13.74 1.030e-03 1.188e-03 1.575e-04 H+ 1.588e-09 3.287e-08 -8.799 -7.483 1.316 0.00 H2O 5.551e+01 6.701e-01 1.744 -0.174 0.000 18.07 Br 4.539e-02 - Br- 4.539e-02 6.144e-02 -1.343 -1.212 0.131 26.28 + Br- 4.539e-02 6.144e-02 -1.343 -1.212 0.131 27.82 C(4) 1.308e-02 MgCO3 1.038e-02 1.038e-02 -1.984 -1.984 0.000 (0) - HCO3- 1.573e-03 1.009e-04 -2.803 -3.996 -1.193 25.86 - CO3-2 1.125e-03 1.406e-07 -2.949 -6.852 -3.903 2.49 + HCO3- 1.573e-03 1.009e-04 -2.803 -3.996 -1.193 27.40 + CO3-2 1.125e-03 1.406e-07 -2.949 -6.852 -3.903 8.65 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.303e-06 1.077e-05 -5.638 -4.968 0.670 (0) Ca 2.363e-03 - Ca+2 2.357e-03 2.792e-02 -2.628 -1.554 1.074 -11.56 + Ca+2 2.357e-03 2.792e-02 -2.628 -1.554 1.074 -5.40 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 6.076e+00 - Cl- 6.076e+00 4.600e+00 0.784 0.663 -0.121 19.39 + Cl- 6.076e+00 4.600e+00 0.784 0.663 -0.121 20.93 K 2.666e-01 - K+ 2.666e-01 3.170e-01 -0.574 -0.499 0.075 10.60 + K+ 2.666e-01 3.170e-01 -0.574 -0.499 0.075 12.14 Mg 2.772e+00 - Mg+2 2.759e+00 8.713e+01 0.441 1.940 1.499 -14.88 + Mg+2 2.759e+00 8.713e+01 0.441 1.940 1.499 -8.72 MgCO3 1.038e-02 1.038e-02 -1.984 -1.984 0.000 (0) MgOH+ 2.557e-03 2.757e-03 -2.592 -2.559 0.033 (0) Na 2.087e+00 - Na+ 2.087e+00 8.077e+00 0.320 0.907 0.588 0.36 + Na+ 2.087e+00 8.077e+00 0.320 0.907 0.588 1.90 S(6) 7.612e-01 - SO4-2 7.612e-01 1.557e-03 -0.118 -2.808 -2.689 20.25 + SO4-2 7.612e-01 1.557e-03 -0.118 -2.808 -2.689 26.41 HSO4- 5.010e-09 4.877e-09 -8.300 -8.312 -0.012 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 + Anhydrite 0.00 -4.36 -4.36 CaSO4 Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -2.03 -3.81 -1.78 K2SO4 Bischofite -2.23 2.22 4.46 MgCl2:6H2O @@ -3356,7 +3356,7 @@ S(6) 7.612e-01 Nesquehonite -0.27 -5.43 -5.17 MgCO3:3H2O Pentahydrite -0.45 -1.74 -1.28 MgSO4:5H2O Pirssonite -4.56 -13.79 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.74 -14.93 -5.19 Ca(OH)2 Schoenite -1.39 -5.72 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.74 0.16 0.90 KCl @@ -3400,7 +3400,7 @@ Gypsum -0.14 -4.72 -4.58 0.000e+00 0 0.000e+00 Halite -0.00 1.57 1.57 2.341e-01 2.369e-01 2.791e-03 Hexahydrite -0.24 -1.87 -1.63 0.000e+00 0 0.000e+00 Kieserite -0.86 -0.98 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.188e-03 1.341e-03 1.538e-04 +Polyhalite -0.00 -13.74 -13.74 1.188e-03 1.341e-03 1.538e-04 -----------------------------Solution composition------------------------------ @@ -3429,8 +3429,8 @@ Polyhalite 0.00 -13.74 -13.74 1.188e-03 1.341e-03 1.538e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.56 - Iterations = 9 - Gamma iterations = 5 + Iterations = 28 + Gamma iterations = 6 Osmotic coefficient = 1.89854 Density of water = 0.99706 Total H = 1.015869e+00 @@ -3446,28 +3446,28 @@ Polyhalite 0.00 -13.74 -13.74 1.188e-03 1.341e-03 1.538e-04 H+ 1.493e-09 3.375e-08 -8.826 -7.472 1.354 0.00 H2O 5.551e+01 6.626e-01 1.744 -0.179 0.000 18.07 Br 4.810e-02 - Br- 4.810e-02 6.656e-02 -1.318 -1.177 0.141 26.30 + Br- 4.810e-02 6.656e-02 -1.318 -1.177 0.141 27.85 C(4) 1.508e-02 MgCO3 1.208e-02 1.208e-02 -1.918 -1.918 0.000 (0) - HCO3- 1.661e-03 9.716e-05 -2.780 -4.013 -1.233 25.88 - CO3-2 1.331e-03 1.318e-07 -2.876 -6.880 -4.004 2.56 + HCO3- 1.661e-03 9.716e-05 -2.780 -4.013 -1.233 27.43 + CO3-2 1.331e-03 1.318e-07 -2.876 -6.880 -4.004 8.77 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.264e-06 1.077e-05 -5.645 -4.968 0.677 (0) Ca 2.182e-03 - Ca+2 2.177e-03 2.978e-02 -2.662 -1.526 1.136 -11.49 + Ca+2 2.177e-03 2.978e-02 -2.662 -1.526 1.136 -5.28 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 6.134e+00 - Cl- 6.134e+00 4.692e+00 0.788 0.671 -0.116 19.41 + Cl- 6.134e+00 4.692e+00 0.788 0.671 -0.116 20.96 K 2.489e-01 - K+ 2.489e-01 3.069e-01 -0.604 -0.513 0.091 10.62 + K+ 2.489e-01 3.069e-01 -0.604 -0.513 0.091 12.17 Mg 2.921e+00 - Mg+2 2.906e+00 1.081e+02 0.463 2.034 1.571 -14.81 + Mg+2 2.906e+00 1.081e+02 0.463 2.034 1.571 -8.60 MgCO3 1.208e-02 1.208e-02 -1.918 -1.918 0.000 (0) MgOH+ 2.870e-03 3.295e-03 -2.542 -2.482 0.060 (0) Na 1.907e+00 - Na+ 1.907e+00 7.918e+00 0.280 0.899 0.618 0.38 + Na+ 1.907e+00 7.918e+00 0.280 0.899 0.618 1.93 S(6) 7.714e-01 - SO4-2 7.714e-01 1.460e-03 -0.113 -2.836 -2.723 20.32 + SO4-2 7.714e-01 1.460e-03 -0.113 -2.836 -2.723 26.53 HSO4- 4.580e-09 4.696e-09 -8.339 -8.328 0.011 (0) ------------------------------Saturation indices------------------------------- @@ -3507,7 +3507,7 @@ S(6) 7.714e-01 Nesquehonite -0.22 -5.38 -5.17 MgCO3:3H2O Pentahydrite -0.41 -1.70 -1.28 MgSO4:5H2O Pirssonite -4.61 -13.85 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.75 -14.94 -5.19 Ca(OH)2 Schoenite -1.41 -5.74 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.74 0.16 0.90 KCl @@ -3540,10 +3540,10 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.36 -4.36 2.847e-03 2.567e-03 -2.799e-04 +Anhydrite -0.00 -4.36 -4.36 2.847e-03 2.567e-03 -2.799e-04 Bischofite -2.06 2.40 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 9.532e-07 -Calcite 0.00 -8.41 -8.41 2.916e-04 2.755e-04 -1.616e-05 +Calcite -0.00 -8.41 -8.41 2.916e-04 2.755e-04 -1.616e-05 Carnallite -1.78 2.55 4.33 0.000e+00 0 0.000e+00 Epsomite -0.14 -2.02 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.21 -5.45 -5.25 0.000e+00 0 0.000e+00 @@ -3551,7 +3551,7 @@ Gypsum -0.15 -4.73 -4.58 0.000e+00 0 0.000e+00 Halite -0.00 1.57 1.57 2.369e-01 2.396e-01 2.705e-03 Hexahydrite -0.20 -1.83 -1.63 0.000e+00 0 0.000e+00 Kieserite -0.79 -0.91 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.341e-03 1.491e-03 1.495e-04 +Polyhalite -0.00 -13.74 -13.74 1.341e-03 1.491e-03 1.495e-04 -----------------------------Solution composition------------------------------ @@ -3580,8 +3580,8 @@ Polyhalite 0.00 -13.74 -13.74 1.341e-03 1.491e-03 1.495e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.248e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.64 - Iterations = 9 - Gamma iterations = 5 + Iterations = 37 + Gamma iterations = 6 Osmotic coefficient = 1.95568 Density of water = 0.99706 Total H = 9.552708e-01 @@ -3597,42 +3597,42 @@ Polyhalite 0.00 -13.74 -13.74 1.341e-03 1.491e-03 1.495e-04 H+ 1.385e-09 3.479e-08 -8.858 -7.459 1.400 0.00 H2O 5.551e+01 6.534e-01 1.744 -0.185 0.000 18.07 Br 5.115e-02 - Br- 5.115e-02 7.258e-02 -1.291 -1.139 0.152 26.32 + Br- 5.115e-02 7.258e-02 -1.291 -1.139 0.152 27.88 C(4) 1.780e-02 MgCO3 1.441e-02 1.441e-02 -1.841 -1.841 0.000 (0) - HCO3- 1.775e-03 9.296e-05 -2.751 -4.032 -1.281 25.90 - CO3-2 1.605e-03 1.223e-07 -2.795 -6.912 -4.118 2.64 + HCO3- 1.775e-03 9.296e-05 -2.751 -4.032 -1.281 27.46 + CO3-2 1.605e-03 1.223e-07 -2.795 -6.912 -4.118 8.90 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) CO2 2.216e-06 1.077e-05 -5.654 -4.968 0.687 (0) Ca 1.982e-03 - Ca+2 1.976e-03 3.208e-02 -2.704 -1.494 1.210 -11.41 + Ca+2 1.976e-03 3.208e-02 -2.704 -1.494 1.210 -5.15 CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000 (0) Cl 6.209e+00 - Cl- 6.209e+00 4.807e+00 0.793 0.682 -0.111 19.43 + Cl- 6.209e+00 4.807e+00 0.793 0.682 -0.111 20.99 K 2.299e-01 - K+ 2.299e-01 2.957e-01 -0.638 -0.529 0.109 10.64 + K+ 2.299e-01 2.957e-01 -0.638 -0.529 0.109 12.20 Mg 3.089e+00 - Mg+2 3.071e+00 1.390e+02 0.487 2.143 1.656 -14.73 + Mg+2 3.071e+00 1.390e+02 0.487 2.143 1.656 -8.47 MgCO3 1.441e-02 1.441e-02 -1.841 -1.841 0.000 (0) MgOH+ 3.282e-03 4.053e-03 -2.484 -2.392 0.092 (0) Na 1.713e+00 - Na+ 1.713e+00 7.729e+00 0.234 0.888 0.654 0.40 + Na+ 1.713e+00 7.729e+00 0.234 0.888 0.654 1.96 S(6) 7.834e-01 - SO4-2 7.834e-01 1.355e-03 -0.106 -2.868 -2.762 20.40 + SO4-2 7.834e-01 1.355e-03 -0.106 -2.868 -2.762 26.66 HSO4- 4.140e-09 4.493e-09 -8.383 -8.347 0.035 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite 0.00 -4.36 -4.36 CaSO4 + Anhydrite -0.00 -4.36 -4.36 CaSO4 Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -2.15 -3.93 -1.78 K2SO4 Bischofite -2.06 2.40 4.46 MgCl2:6H2O Bloedite -0.21 -2.56 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.43 -11.31 -10.88 Mg(OH)2 Burkeite -6.55 -7.32 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -1.78 2.55 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite 3.91 -13.18 -17.08 CaMg(CO3)2 @@ -3658,7 +3658,7 @@ S(6) 7.834e-01 Nesquehonite -0.16 -5.32 -5.17 MgCO3:3H2O Pentahydrite -0.36 -1.65 -1.28 MgSO4:5H2O Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.75 -14.94 -5.19 Ca(OH)2 Schoenite -1.43 -5.76 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.75 0.15 0.90 KCl diff --git a/ex18.out b/ex18.out index a7c24e43..680a2563 100644 --- a/ex18.out +++ b/ex18.out @@ -269,26 +269,26 @@ Initial solution 2. Mysse H+ 2.963e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 C(4) 6.870e-03 - HCO3- 4.711e-03 3.746e-03 -2.327 -2.426 -0.100 23.86 + HCO3- 4.711e-03 3.746e-03 -2.327 -2.426 -0.100 23.91 CO2 1.784e-03 1.814e-03 -2.749 -2.741 0.007 (0) CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100 (0) MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105 (0) NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007 (0) CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007 (0) NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105 (0) - CO3-2 2.780e-06 1.112e-06 -5.556 -5.954 -0.398 -5.76 + CO3-2 2.780e-06 1.112e-06 -5.556 -5.954 -0.398 -5.55 MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007 (0) FeHCO3+ 1.177e-08 9.248e-09 -7.929 -8.034 -0.105 (0) FeCO3 6.474e-10 6.583e-10 -9.189 -9.182 0.007 (0) Ca 1.128e-02 - Ca+2 7.217e-03 2.899e-03 -2.142 -2.538 -0.396 -17.80 + Ca+2 7.217e-03 2.899e-03 -2.142 -2.538 -0.396 -17.59 CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007 (0) CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100 (0) CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007 (0) CaHSO4+ 1.322e-08 1.039e-08 -7.879 -7.983 -0.105 (0) CaOH+ 2.491e-09 1.957e-09 -8.604 -8.708 -0.105 (0) Cl 1.785e-02 - Cl- 1.785e-02 1.381e-02 -1.748 -1.860 -0.111 17.05 + Cl- 1.785e-02 1.381e-02 -1.748 -1.860 -0.111 17.10 FeCl+ 5.988e-10 4.706e-10 -9.223 -9.327 -0.105 (0) Fe(2) 4.000e-07 Fe(HS)2 2.830e-07 2.878e-07 -6.548 -6.541 0.007 (0) @@ -303,17 +303,17 @@ Fe(2) 4.000e-07 H(0) 1.190e-09 H2 5.948e-10 6.048e-10 -9.226 -9.218 0.007 (0) K 2.540e-03 - K+ 2.394e-03 1.852e-03 -2.621 -2.732 -0.111 10.01 + K+ 2.394e-03 1.852e-03 -2.621 -2.732 -0.111 10.06 KSO4- 1.459e-04 1.146e-04 -3.836 -3.941 -0.105 (0) KOH 2.569e-11 2.613e-11 -10.590 -10.583 0.007 (0) Mg 4.540e-03 MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007 (0) - Mg+2 2.113e-03 8.783e-04 -2.675 -3.056 -0.381 -22.99 + Mg+2 2.113e-03 8.783e-04 -2.675 -3.056 -0.381 -22.78 MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105 (0) MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007 (0) MgOH+ 3.463e-07 2.721e-07 -6.461 -6.565 -0.105 (0) Na 3.189e-02 - Na+ 3.090e-02 2.435e-02 -1.510 -1.613 -0.103 0.42 + Na+ 3.090e-02 2.435e-02 -1.510 -1.613 -0.103 0.48 NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105 (0) NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007 (0) NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105 (0) @@ -327,7 +327,7 @@ S(-2) 2.600e-04 Fe(HS)3- 4.561e-09 3.585e-09 -8.341 -8.446 -0.105 (0) S-2 1.449e-09 5.662e-10 -8.839 -9.247 -0.408 (0) S(6) 1.986e-02 - SO4-2 1.260e-02 4.892e-03 -1.900 -2.311 -0.411 12.25 + SO4-2 1.260e-02 4.892e-03 -1.900 -2.311 -0.411 12.46 CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007 (0) MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007 (0) NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105 (0) diff --git a/ex2.out b/ex2.out index e5c1bd1e..9ba53353 100644 --- a/ex2.out +++ b/ex2.out @@ -133,7 +133,7 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 ----------------------------Description of solution---------------------------- pH = 7.067 Charge balance - pe = 10.686 Adjusted to redox equilibrium + pe = 10.685 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 2160 Density (g/cm3) = 0.99924 Activity of water = 1.000 @@ -162,14 +162,14 @@ Ca 1.564e-02 CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 (0) CaOH+ 1.204e-08 1.001e-08 -7.919 -7.999 -0.080 (0) CaHSO4+ 3.166e-09 2.633e-09 -8.499 -8.580 -0.080 (0) -H(0) 4.382e-39 - H2 2.191e-39 2.212e-39 -38.659 -38.655 0.004 (0) -O(0) 1.686e-15 - O2 8.431e-16 8.512e-16 -15.074 -15.070 0.004 (0) +H(0) 4.396e-39 + H2 2.198e-39 2.219e-39 -38.658 -38.654 0.004 (0) +O(0) 1.675e-15 + O2 8.376e-16 8.457e-16 -15.077 -15.073 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.647 -117.731 -0.084 (0) - H2S 0.000e+00 0.000e+00 -117.861 -117.856 0.004 (0) - S-2 0.000e+00 0.000e+00 -123.271 -123.583 -0.312 (0) + HS- 0.000e+00 0.000e+00 -117.641 -117.726 -0.084 (0) + H2S 0.000e+00 0.000e+00 -117.855 -117.851 0.004 (0) + S-2 0.000e+00 0.000e+00 -123.265 -123.577 -0.312 (0) S(6) 1.564e-02 SO4-2 1.045e-02 5.075e-03 -1.981 -2.295 -0.313 13.98 CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 (0) @@ -182,9 +182,9 @@ S(6) 1.564e-02 Anhydrite -0.22 -4.58 -4.36 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.51 -38.66 -3.15 H2 + H2(g) -35.50 -38.65 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -116.86 -117.86 -1.00 H2S + H2S(g) -116.85 -117.85 -1.00 H2S O2(g) -12.18 -15.07 -2.89 O2 Sulfur -87.23 -82.35 4.88 S @@ -213,7 +213,7 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 ----------------------------Description of solution---------------------------- pH = 7.053 Charge balance - pe = 10.617 Adjusted to redox equilibrium + pe = 10.615 Adjusted to redox equilibrium Specific Conductance (uS/cm, 26 oC) = 2210 Density (g/cm3) = 0.99899 Activity of water = 1.000 @@ -242,14 +242,14 @@ Ca 1.569e-02 CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 (0) CaOH+ 1.167e-08 9.704e-09 -7.933 -8.013 -0.080 (0) CaHSO4+ 3.337e-09 2.774e-09 -8.477 -8.557 -0.080 (0) -H(0) 6.347e-39 - H2 3.173e-39 3.204e-39 -38.498 -38.494 0.004 (0) -O(0) 1.685e-15 - O2 8.427e-16 8.508e-16 -15.074 -15.070 0.004 (0) +H(0) 6.384e-39 + H2 3.192e-39 3.223e-39 -38.496 -38.492 0.004 (0) +O(0) 1.666e-15 + O2 8.330e-16 8.410e-16 -15.079 -15.075 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.120 -117.205 -0.084 (0) - H2S 0.000e+00 0.000e+00 -117.333 -117.329 0.004 (0) - S-2 0.000e+00 0.000e+00 -122.727 -123.040 -0.312 (0) + HS- 0.000e+00 0.000e+00 -117.110 -117.194 -0.084 (0) + H2S 0.000e+00 0.000e+00 -117.323 -117.319 0.004 (0) + S-2 0.000e+00 0.000e+00 -122.717 -123.029 -0.312 (0) S(6) 1.569e-02 SO4-2 1.046e-02 5.073e-03 -1.981 -2.295 -0.314 14.07 CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 (0) @@ -264,9 +264,9 @@ S(6) 1.569e-02 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.34 -38.49 -3.15 H2 H2O(g) -1.48 -0.00 1.48 H2O - H2S(g) -116.32 -117.33 -1.01 H2S - O2(g) -12.17 -15.07 -2.90 O2 - Sulfur -86.85 -81.99 4.86 S + H2S(g) -116.31 -117.32 -1.01 H2S + O2(g) -12.18 -15.08 -2.90 O2 + Sulfur -86.84 -81.98 4.86 S Reaction step 3. @@ -322,14 +322,14 @@ Ca 1.574e-02 CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 (0) CaOH+ 1.132e-08 9.405e-09 -7.946 -8.027 -0.080 (0) CaHSO4+ 3.516e-09 2.922e-09 -8.454 -8.534 -0.080 (0) -H(0) 9.205e-39 - H2 4.602e-39 4.647e-39 -38.337 -38.333 0.004 (0) -O(0) 1.672e-15 - O2 8.360e-16 8.441e-16 -15.078 -15.074 0.004 (0) +H(0) 9.208e-39 + H2 4.604e-39 4.649e-39 -38.337 -38.333 0.004 (0) +O(0) 1.671e-15 + O2 8.355e-16 8.436e-16 -15.078 -15.074 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.590 -116.675 -0.085 (0) - H2S 0.000e+00 0.000e+00 -116.803 -116.799 0.004 (0) - S-2 0.000e+00 0.000e+00 -122.181 -122.494 -0.313 (0) + HS- 0.000e+00 0.000e+00 -116.590 -116.674 -0.085 (0) + H2S 0.000e+00 0.000e+00 -116.802 -116.798 0.004 (0) + S-2 0.000e+00 0.000e+00 -122.180 -122.493 -0.313 (0) S(6) 1.574e-02 SO4-2 1.047e-02 5.071e-03 -1.980 -2.295 -0.315 14.15 CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 (0) @@ -373,7 +373,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 ----------------------------Description of solution---------------------------- pH = 7.027 Charge balance - pe = 10.479 Adjusted to redox equilibrium + pe = 10.478 Adjusted to redox equilibrium Specific Conductance (uS/cm, 28 oC) = 2311 Density (g/cm3) = 0.99844 Activity of water = 1.000 @@ -383,9 +383,9 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 28.00 - Electrical balance (eq) = -1.006e-10 + Electrical balance (eq) = -9.949e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 19 Total H = 1.070734e+02 Total O = 5.359762e+01 @@ -402,14 +402,14 @@ Ca 1.579e-02 CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 (0) CaOH+ 1.097e-08 9.117e-09 -7.960 -8.040 -0.081 (0) CaHSO4+ 3.703e-09 3.076e-09 -8.431 -8.512 -0.081 (0) -H(0) 1.324e-38 - H2 6.618e-39 6.682e-39 -38.179 -38.175 0.004 (0) -O(0) 1.679e-15 - O2 8.396e-16 8.478e-16 -15.076 -15.072 0.004 (0) +H(0) 1.330e-38 + H2 6.652e-39 6.717e-39 -38.177 -38.173 0.004 (0) +O(0) 1.662e-15 + O2 8.310e-16 8.391e-16 -15.080 -15.076 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.074 -116.159 -0.085 (0) - H2S 0.000e+00 0.000e+00 -116.286 -116.282 0.004 (0) - S-2 0.000e+00 0.000e+00 -121.649 -121.962 -0.314 (0) + HS- 0.000e+00 0.000e+00 -116.065 -116.150 -0.085 (0) + H2S 0.000e+00 0.000e+00 -116.277 -116.273 0.004 (0) + S-2 0.000e+00 0.000e+00 -121.640 -121.953 -0.314 (0) S(6) 1.579e-02 SO4-2 1.047e-02 5.067e-03 -1.980 -2.295 -0.315 14.23 CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 (0) @@ -422,11 +422,11 @@ S(6) 1.579e-02 Anhydrite -0.21 -4.58 -4.37 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.01 -38.18 -3.16 H2 + H2(g) -35.01 -38.17 -3.16 H2 H2O(g) -1.43 -0.00 1.43 H2O - H2S(g) -115.25 -116.28 -1.03 H2S - O2(g) -12.16 -15.07 -2.91 O2 - Sulfur -86.08 -81.27 4.81 S + H2S(g) -115.24 -116.27 -1.03 H2S + O2(g) -12.16 -15.08 -2.91 O2 + Sulfur -86.08 -81.26 4.81 S Reaction step 5. @@ -453,7 +453,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 ----------------------------Description of solution---------------------------- pH = 7.014 Charge balance - pe = 10.412 Adjusted to redox equilibrium + pe = 10.411 Adjusted to redox equilibrium Specific Conductance (uS/cm, 29 oC) = 2362 Density (g/cm3) = 0.99816 Activity of water = 1.000 @@ -463,9 +463,9 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 29.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.012e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 18 Total H = 1.070735e+02 Total O = 5.359788e+01 @@ -482,14 +482,14 @@ Ca 1.584e-02 CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 (0) CaOH+ 1.064e-08 8.838e-09 -7.973 -8.054 -0.081 (0) CaHSO4+ 3.899e-09 3.238e-09 -8.409 -8.490 -0.081 (0) -H(0) 1.902e-38 - H2 9.512e-39 9.604e-39 -38.022 -38.018 0.004 (0) -O(0) 1.680e-15 - O2 8.400e-16 8.482e-16 -15.076 -15.072 0.004 (0) +H(0) 1.905e-38 + H2 9.526e-39 9.619e-39 -38.021 -38.017 0.004 (0) +O(0) 1.675e-15 + O2 8.375e-16 8.456e-16 -15.077 -15.073 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.559 -115.644 -0.085 (0) - H2S 0.000e+00 0.000e+00 -115.770 -115.766 0.004 (0) - S-2 0.000e+00 0.000e+00 -121.117 -121.431 -0.314 (0) + HS- 0.000e+00 0.000e+00 -115.556 -115.641 -0.085 (0) + H2S 0.000e+00 0.000e+00 -115.767 -115.763 0.004 (0) + S-2 0.000e+00 0.000e+00 -121.114 -121.428 -0.314 (0) S(6) 1.584e-02 SO4-2 1.048e-02 5.063e-03 -1.980 -2.296 -0.316 14.29 CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 (0) @@ -504,9 +504,9 @@ S(6) 1.584e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.85 -38.02 -3.17 H2 H2O(g) -1.41 -0.00 1.41 H2O - H2S(g) -114.72 -115.77 -1.04 H2S + H2S(g) -114.72 -115.76 -1.04 H2S O2(g) -12.15 -15.07 -2.92 O2 - Sulfur -85.71 -80.92 4.79 S + Sulfur -85.70 -80.91 4.79 S Reaction step 6. @@ -521,7 +521,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.20 -4.58 -4.39 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 -----------------------------Solution composition------------------------------ @@ -533,7 +533,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 ----------------------------Description of solution---------------------------- pH = 7.001 Charge balance - pe = 10.353 Adjusted to redox equilibrium + pe = 10.344 Adjusted to redox equilibrium Specific Conductance (uS/cm, 30 oC) = 2413 Density (g/cm3) = 0.99786 Activity of water = 1.000 @@ -543,9 +543,9 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 30.00 - Electrical balance (eq) = -9.775e-11 + Electrical balance (eq) = -1.017e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 18 Total H = 1.070737e+02 Total O = 5.359813e+01 @@ -562,14 +562,14 @@ Ca 1.588e-02 CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 (0) CaOH+ 1.032e-08 8.569e-09 -7.986 -8.067 -0.081 (0) CaHSO4+ 4.103e-09 3.406e-09 -8.387 -8.468 -0.081 (0) -H(0) 2.618e-38 - H2 1.309e-38 1.322e-38 -37.883 -37.879 0.004 (0) -O(0) 1.824e-15 - O2 9.122e-16 9.211e-16 -15.040 -15.036 0.004 (0) +H(0) 2.738e-38 + H2 1.369e-38 1.382e-38 -37.864 -37.859 0.004 (0) +O(0) 1.669e-15 + O2 8.343e-16 8.424e-16 -15.079 -15.075 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.118 -115.203 -0.085 (0) - H2S 0.000e+00 0.000e+00 -115.328 -115.324 0.004 (0) - S-2 0.000e+00 0.000e+00 -120.659 -120.974 -0.315 (0) + HS- 0.000e+00 0.000e+00 -115.040 -115.125 -0.085 (0) + H2S 0.000e+00 0.000e+00 -115.251 -115.246 0.004 (0) + S-2 0.000e+00 0.000e+00 -120.582 -120.897 -0.315 (0) S(6) 1.588e-02 SO4-2 1.048e-02 5.059e-03 -1.980 -2.296 -0.316 14.35 CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 (0) @@ -581,12 +581,12 @@ S(6) 1.588e-02 Phase SI log IAP log K(303 K, 1 atm) Anhydrite -0.20 -4.58 -4.39 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.71 -37.88 -3.17 H2 + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -34.69 -37.86 -3.17 H2 H2O(g) -1.38 -0.00 1.38 H2O - H2S(g) -114.27 -115.32 -1.05 H2S - O2(g) -12.11 -15.04 -2.93 O2 - Sulfur -85.38 -80.62 4.77 S + H2S(g) -114.19 -115.25 -1.05 H2S + O2(g) -12.15 -15.07 -2.93 O2 + Sulfur -85.33 -80.56 4.77 S Reaction step 7. @@ -601,7 +601,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.19 -4.58 -4.39 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -613,7 +613,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.277 Adjusted to redox equilibrium + pe = 10.278 Adjusted to redox equilibrium Specific Conductance (uS/cm, 31 oC) = 2464 Density (g/cm3) = 0.99756 Activity of water = 1.000 @@ -623,9 +623,9 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 31.00 - Electrical balance (eq) = -1.014e-10 + Electrical balance (eq) = -1.015e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 24 Total H = 1.070739e+02 Total O = 5.359836e+01 @@ -642,14 +642,14 @@ Ca 1.592e-02 CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 (0) CaOH+ 1.001e-08 8.310e-09 -7.999 -8.080 -0.081 (0) CaHSO4+ 4.317e-09 3.582e-09 -8.365 -8.446 -0.081 (0) -H(0) 3.916e-38 - H2 1.958e-38 1.977e-38 -37.708 -37.704 0.004 (0) -O(0) 1.669e-15 - O2 8.346e-16 8.427e-16 -15.079 -15.074 0.004 (0) +H(0) 3.900e-38 + H2 1.950e-38 1.969e-38 -37.710 -37.706 0.004 (0) +O(0) 1.683e-15 + O2 8.417e-16 8.499e-16 -15.075 -15.071 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.532 -114.617 -0.085 (0) - H2S 0.000e+00 0.000e+00 -114.741 -114.737 0.004 (0) - S-2 0.000e+00 0.000e+00 -120.057 -120.372 -0.315 (0) + HS- 0.000e+00 0.000e+00 -114.539 -114.624 -0.085 (0) + H2S 0.000e+00 0.000e+00 -114.748 -114.744 0.004 (0) + S-2 0.000e+00 0.000e+00 -120.064 -120.380 -0.315 (0) S(6) 1.592e-02 SO4-2 1.048e-02 5.053e-03 -1.979 -2.296 -0.317 14.41 CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 (0) @@ -661,12 +661,12 @@ S(6) 1.592e-02 Phase SI log IAP log K(304 K, 1 atm) Anhydrite -0.19 -4.58 -4.39 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.53 -37.70 -3.18 H2 + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -34.53 -37.71 -3.18 H2 H2O(g) -1.36 -0.00 1.36 H2O - H2S(g) -113.67 -114.74 -1.06 H2S + H2S(g) -113.68 -114.74 -1.06 H2S O2(g) -12.14 -15.07 -2.93 O2 - Sulfur -84.95 -80.21 4.74 S + Sulfur -84.96 -80.21 4.74 S Reaction step 8. @@ -693,7 +693,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.975 Charge balance - pe = 10.211 Adjusted to redox equilibrium + pe = 10.210 Adjusted to redox equilibrium Specific Conductance (uS/cm, 32 oC) = 2515 Density (g/cm3) = 0.99725 Activity of water = 1.000 @@ -703,7 +703,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 32.00 - Electrical balance (eq) = -9.896e-11 + Electrical balance (eq) = -9.929e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070740e+02 @@ -722,14 +722,14 @@ Ca 1.596e-02 CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 (0) CaOH+ 9.715e-09 8.059e-09 -8.013 -8.094 -0.081 (0) CaHSO4+ 4.540e-09 3.766e-09 -8.343 -8.424 -0.081 (0) -H(0) 5.578e-38 - H2 2.789e-38 2.816e-38 -37.555 -37.550 0.004 (0) -O(0) 1.677e-15 - O2 8.383e-16 8.464e-16 -15.077 -15.072 0.004 (0) +H(0) 5.582e-38 + H2 2.791e-38 2.818e-38 -37.554 -37.550 0.004 (0) +O(0) 1.674e-15 + O2 8.371e-16 8.452e-16 -15.077 -15.073 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.030 -114.115 -0.085 (0) - H2S 0.000e+00 0.000e+00 -114.238 -114.234 0.004 (0) - S-2 0.000e+00 0.000e+00 -119.539 -119.855 -0.316 (0) + HS- 0.000e+00 0.000e+00 -114.029 -114.114 -0.085 (0) + H2S 0.000e+00 0.000e+00 -114.237 -114.233 0.004 (0) + S-2 0.000e+00 0.000e+00 -119.538 -119.854 -0.316 (0) S(6) 1.596e-02 SO4-2 1.049e-02 5.047e-03 -1.979 -2.297 -0.318 14.45 CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 (0) @@ -746,7 +746,7 @@ S(6) 1.596e-02 H2O(g) -1.33 -0.00 1.33 H2O H2S(g) -113.16 -114.23 -1.07 H2S O2(g) -12.13 -15.07 -2.94 O2 - Sulfur -84.59 -79.86 4.72 S + Sulfur -84.58 -79.86 4.72 S Reaction step 9. @@ -773,7 +773,7 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.962 Charge balance - pe = 10.151 Adjusted to redox equilibrium + pe = 10.144 Adjusted to redox equilibrium Specific Conductance (uS/cm, 33 oC) = 2566 Density (g/cm3) = 0.99693 Activity of water = 1.000 @@ -783,9 +783,9 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 33.00 - Electrical balance (eq) = -1.034e-10 + Electrical balance (eq) = -1.005e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 16 Total H = 1.070741e+02 Total O = 5.359877e+01 @@ -802,14 +802,14 @@ Ca 1.599e-02 CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 (0) CaOH+ 9.427e-09 7.818e-09 -8.026 -8.107 -0.081 (0) CaHSO4+ 4.772e-09 3.957e-09 -8.321 -8.403 -0.081 (0) -H(0) 7.721e-38 - H2 3.860e-38 3.898e-38 -37.413 -37.409 0.004 (0) -O(0) 1.775e-15 - O2 8.873e-16 8.959e-16 -15.052 -15.048 0.004 (0) +H(0) 7.959e-38 + H2 3.980e-38 4.018e-38 -37.400 -37.396 0.004 (0) +O(0) 1.670e-15 + O2 8.350e-16 8.431e-16 -15.078 -15.074 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.577 -113.663 -0.086 (0) - H2S 0.000e+00 0.000e+00 -113.784 -113.780 0.004 (0) - S-2 0.000e+00 0.000e+00 -119.070 -119.387 -0.316 (0) + HS- 0.000e+00 0.000e+00 -113.524 -113.610 -0.086 (0) + H2S 0.000e+00 0.000e+00 -113.731 -113.727 0.004 (0) + S-2 0.000e+00 0.000e+00 -119.018 -119.334 -0.316 (0) S(6) 1.599e-02 SO4-2 1.048e-02 5.041e-03 -1.979 -2.297 -0.318 14.49 CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 (0) @@ -822,11 +822,11 @@ S(6) 1.599e-02 Anhydrite -0.18 -4.59 -4.40 CaSO4 Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.23 -37.41 -3.18 H2 + H2(g) -34.21 -37.40 -3.18 H2 H2O(g) -1.31 -0.00 1.31 H2O - H2S(g) -112.70 -113.78 -1.08 H2S - O2(g) -12.10 -15.05 -2.95 O2 - Sulfur -84.25 -79.55 4.70 S + H2S(g) -112.64 -113.73 -1.08 H2S + O2(g) -12.13 -15.07 -2.95 O2 + Sulfur -84.21 -79.51 4.70 S Reaction step 10. @@ -853,7 +853,7 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.950 Charge balance - pe = 10.079 Adjusted to redox equilibrium + pe = 10.261 Adjusted to redox equilibrium Specific Conductance (uS/cm, 34 oC) = 2617 Density (g/cm3) = 0.99660 Activity of water = 1.000 @@ -863,9 +863,9 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 34.00 - Electrical balance (eq) = -1.005e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Electrical balance (eq) = 2.310e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 38 Total H = 1.070743e+02 Total O = 5.359895e+01 @@ -882,16 +882,16 @@ Ca 1.602e-02 CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 (0) CaOH+ 9.149e-09 7.585e-09 -8.039 -8.120 -0.081 (0) CaHSO4+ 5.015e-09 4.157e-09 -8.300 -8.381 -0.081 (0) -H(0) 1.124e-37 - H2 5.622e-38 5.677e-38 -37.250 -37.246 0.004 (0) -O(0) 1.689e-15 - O2 8.446e-16 8.528e-16 -15.073 -15.069 0.004 (0) +H(0) 4.869e-38 + H2 2.434e-38 2.458e-38 -37.614 -37.609 0.004 (0) +O(0) 9.009e-15 + O2 4.504e-15 4.548e-15 -14.346 -14.342 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.035 -113.121 -0.086 (0) - H2S 0.000e+00 0.000e+00 -113.241 -113.237 0.004 (0) - S-2 0.000e+00 0.000e+00 -118.513 -118.830 -0.317 (0) + HS- 0.000e+00 0.000e+00 -114.489 -114.575 -0.086 (0) + H2S 0.000e+00 0.000e+00 -114.695 -114.691 0.004 (0) + S-2 0.000e+00 0.000e+00 -119.967 -120.284 -0.317 (0) S(6) 1.602e-02 - SO4-2 1.048e-02 5.034e-03 -1.980 -2.298 -0.319 14.51 + SO4-2 1.048e-02 5.034e-03 -1.980 -2.298 -0.319 14.52 CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 (0) HSO4- 8.124e-08 6.734e-08 -7.090 -7.172 -0.081 (0) CaHSO4+ 5.015e-09 4.157e-09 -8.300 -8.381 -0.081 (0) @@ -902,11 +902,11 @@ S(6) 1.602e-02 Anhydrite -0.18 -4.59 -4.41 CaSO4 Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.06 -37.25 -3.19 H2 + H2(g) -34.42 -37.61 -3.19 H2 H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -112.14 -113.24 -1.10 H2S - O2(g) -12.12 -15.07 -2.95 O2 - Sulfur -83.86 -79.18 4.68 S + H2S(g) -113.60 -114.69 -1.10 H2S + O2(g) -11.39 -14.34 -2.95 O2 + Sulfur -84.95 -80.27 4.68 S Reaction step 11. @@ -933,7 +933,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.937 Charge balance - pe = 10.013 Adjusted to redox equilibrium + pe = 10.196 Adjusted to redox equilibrium Specific Conductance (uS/cm, 35 oC) = 2668 Density (g/cm3) = 0.99626 Activity of water = 1.000 @@ -943,9 +943,9 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 35.00 - Electrical balance (eq) = -1.043e-10 + Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 34 Total H = 1.070744e+02 Total O = 5.359911e+01 @@ -962,14 +962,14 @@ Ca 1.605e-02 CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 (0) CaOH+ 8.881e-09 7.360e-09 -8.052 -8.133 -0.082 (0) CaHSO4+ 5.267e-09 4.365e-09 -8.278 -8.360 -0.082 (0) -H(0) 1.604e-37 - H2 8.021e-38 8.099e-38 -37.096 -37.092 0.004 (0) -O(0) 1.668e-15 - O2 8.338e-16 8.418e-16 -15.079 -15.075 0.004 (0) +H(0) 6.901e-38 + H2 3.451e-38 3.484e-38 -37.462 -37.458 0.004 (0) +O(0) 9.011e-15 + O2 4.505e-15 4.549e-15 -14.346 -14.342 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.529 -112.615 -0.086 (0) - H2S 0.000e+00 0.000e+00 -112.733 -112.729 0.004 (0) - S-2 0.000e+00 0.000e+00 -117.990 -118.308 -0.317 (0) + HS- 0.000e+00 0.000e+00 -113.994 -114.080 -0.086 (0) + H2S 0.000e+00 0.000e+00 -114.198 -114.194 0.004 (0) + S-2 0.000e+00 0.000e+00 -119.456 -119.773 -0.317 (0) S(6) 1.605e-02 SO4-2 1.048e-02 5.026e-03 -1.980 -2.299 -0.319 14.54 CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 (0) @@ -982,11 +982,11 @@ S(6) 1.605e-02 Anhydrite -0.17 -4.59 -4.42 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.90 -37.09 -3.19 H2 + H2(g) -34.27 -37.46 -3.19 H2 H2O(g) -1.26 -0.00 1.26 H2O - H2S(g) -111.62 -112.73 -1.11 H2S - O2(g) -12.12 -15.07 -2.96 O2 - Sulfur -83.48 -78.83 4.66 S + H2S(g) -113.09 -114.19 -1.11 H2S + O2(g) -11.38 -14.34 -2.96 O2 + Sulfur -84.58 -79.93 4.66 S Reaction step 12. @@ -1001,7 +1001,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.17 -4.59 -4.42 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -1013,7 +1013,7 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.925 Charge balance - pe = 9.949 Adjusted to redox equilibrium + pe = 9.950 Adjusted to redox equilibrium Specific Conductance (uS/cm, 36 oC) = 2719 Density (g/cm3) = 0.99592 Activity of water = 1.000 @@ -1023,9 +1023,9 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 36.00 - Electrical balance (eq) = -1.043e-10 + Electrical balance (eq) = -1.056e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 17 Total H = 1.070745e+02 Total O = 5.359925e+01 @@ -1042,14 +1042,14 @@ Ca 1.608e-02 CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 (0) CaOH+ 8.622e-09 7.143e-09 -8.064 -8.146 -0.082 (0) CaHSO4+ 5.530e-09 4.582e-09 -8.257 -8.339 -0.082 (0) -H(0) 2.255e-37 - H2 1.127e-37 1.138e-37 -36.948 -36.944 0.004 (0) -O(0) 1.689e-15 - O2 8.443e-16 8.525e-16 -15.074 -15.069 0.004 (0) +H(0) 2.248e-37 + H2 1.124e-37 1.135e-37 -36.949 -36.945 0.004 (0) +O(0) 1.699e-15 + O2 8.496e-16 8.579e-16 -15.071 -15.067 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.048 -112.134 -0.086 (0) - H2S 0.000e+00 0.000e+00 -112.250 -112.246 0.004 (0) - S-2 0.000e+00 0.000e+00 -117.493 -117.811 -0.318 (0) + HS- 0.000e+00 0.000e+00 -112.053 -112.139 -0.086 (0) + H2S 0.000e+00 0.000e+00 -112.255 -112.251 0.004 (0) + S-2 0.000e+00 0.000e+00 -117.499 -117.816 -0.318 (0) S(6) 1.608e-02 SO4-2 1.047e-02 5.018e-03 -1.980 -2.300 -0.320 14.55 CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 (0) @@ -1061,12 +1061,12 @@ S(6) 1.608e-02 Phase SI log IAP log K(309 K, 1 atm) Anhydrite -0.17 -4.59 -4.42 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.75 -36.94 -3.20 H2 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.75 -36.95 -3.20 H2 H2O(g) -1.24 -0.00 1.24 H2O - H2S(g) -111.13 -112.25 -1.12 H2S - O2(g) -12.11 -15.07 -2.96 O2 - Sulfur -83.13 -78.50 4.63 S + H2S(g) -111.14 -112.25 -1.12 H2S + O2(g) -12.10 -15.07 -2.96 O2 + Sulfur -83.14 -78.50 4.63 S Reaction step 13. @@ -1081,7 +1081,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.16 -4.59 -4.43 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -1093,7 +1093,7 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.913 Charge balance - pe = 9.883 Adjusted to redox equilibrium + pe = 9.903 Adjusted to redox equilibrium Specific Conductance (uS/cm, 37 oC) = 2769 Density (g/cm3) = 0.99556 Activity of water = 1.000 @@ -1103,9 +1103,9 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 37.00 - Electrical balance (eq) = -1.047e-10 + Electrical balance (eq) = -1.018e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 15 Total H = 1.070745e+02 Total O = 5.359938e+01 @@ -1122,14 +1122,14 @@ Ca 1.610e-02 CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 (0) CaOH+ 8.373e-09 6.934e-09 -8.077 -8.159 -0.082 (0) CaHSO4+ 5.804e-09 4.807e-09 -8.236 -8.318 -0.082 (0) -H(0) 3.199e-37 - H2 1.600e-37 1.615e-37 -36.796 -36.792 0.004 (0) -O(0) 1.671e-15 - O2 8.354e-16 8.435e-16 -15.078 -15.074 0.004 (0) +H(0) 2.916e-37 + H2 1.458e-37 1.472e-37 -36.836 -36.832 0.004 (0) +O(0) 2.011e-15 + O2 1.006e-15 1.015e-15 -14.998 -14.993 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.550 -111.636 -0.086 (0) - H2S 0.000e+00 0.000e+00 -111.750 -111.746 0.004 (0) - S-2 0.000e+00 0.000e+00 -116.979 -117.298 -0.318 (0) + HS- 0.000e+00 0.000e+00 -111.711 -111.797 -0.086 (0) + H2S 0.000e+00 0.000e+00 -111.911 -111.907 0.004 (0) + S-2 0.000e+00 0.000e+00 -117.140 -117.459 -0.318 (0) S(6) 1.610e-02 SO4-2 1.047e-02 5.009e-03 -1.980 -2.300 -0.320 14.56 CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 (0) @@ -1141,12 +1141,12 @@ S(6) 1.610e-02 Phase SI log IAP log K(310 K, 1 atm) Anhydrite -0.16 -4.59 -4.43 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.59 -36.79 -3.20 H2 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.63 -36.83 -3.20 H2 H2O(g) -1.21 -0.00 1.21 H2O - H2S(g) -110.62 -111.75 -1.13 H2S - O2(g) -12.11 -15.07 -2.97 O2 - Sulfur -82.77 -78.15 4.61 S + H2S(g) -110.78 -111.91 -1.13 H2S + O2(g) -12.02 -14.99 -2.97 O2 + Sulfur -82.89 -78.27 4.61 S Reaction step 14. @@ -1161,7 +1161,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.15 -4.59 -4.44 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -1173,7 +1173,7 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.901 Charge balance - pe = 9.820 Adjusted to redox equilibrium + pe = 9.819 Adjusted to redox equilibrium Specific Conductance (uS/cm, 38 oC) = 2820 Density (g/cm3) = 0.99520 Activity of water = 1.000 @@ -1183,9 +1183,9 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 38.00 - Electrical balance (eq) = -1.052e-10 + Electrical balance (eq) = -1.024e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 15 Total H = 1.070746e+02 Total O = 5.359949e+01 @@ -1202,14 +1202,14 @@ Ca 1.612e-02 CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 (0) CaOH+ 8.132e-09 6.733e-09 -8.090 -8.172 -0.082 (0) CaHSO4+ 6.089e-09 5.042e-09 -8.215 -8.297 -0.082 (0) -H(0) 4.483e-37 - H2 2.242e-37 2.263e-37 -36.649 -36.645 0.004 (0) -O(0) 1.687e-15 - O2 8.435e-16 8.517e-16 -15.074 -15.070 0.004 (0) +H(0) 4.492e-37 + H2 2.246e-37 2.268e-37 -36.649 -36.644 0.004 (0) +O(0) 1.681e-15 + O2 8.403e-16 8.484e-16 -15.076 -15.071 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.072 -111.159 -0.086 (0) - H2S 0.000e+00 0.000e+00 -111.271 -111.267 0.004 (0) - S-2 0.000e+00 0.000e+00 -116.486 -116.805 -0.319 (0) + HS- 0.000e+00 0.000e+00 -111.069 -111.155 -0.086 (0) + H2S 0.000e+00 0.000e+00 -111.268 -111.264 0.004 (0) + S-2 0.000e+00 0.000e+00 -116.483 -116.802 -0.319 (0) S(6) 1.612e-02 SO4-2 1.046e-02 4.999e-03 -1.981 -2.301 -0.321 14.55 CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 (0) @@ -1221,12 +1221,12 @@ S(6) 1.612e-02 Phase SI log IAP log K(311 K, 1 atm) Anhydrite -0.15 -4.59 -4.44 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.44 -36.65 -3.20 H2 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.44 -36.64 -3.20 H2 H2O(g) -1.19 -0.00 1.19 H2O - H2S(g) -110.13 -111.27 -1.14 H2S + H2S(g) -110.13 -111.26 -1.14 H2S O2(g) -12.10 -15.07 -2.97 O2 - Sulfur -82.42 -77.83 4.59 S + Sulfur -82.41 -77.82 4.59 S Reaction step 15. @@ -1241,7 +1241,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1253,7 +1253,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.889 Charge balance - pe = 9.769 Adjusted to redox equilibrium + pe = 9.755 Adjusted to redox equilibrium Specific Conductance (uS/cm, 39 oC) = 2871 Density (g/cm3) = 0.99483 Activity of water = 1.000 @@ -1263,9 +1263,9 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 39.00 - Electrical balance (eq) = -1.031e-10 + Electrical balance (eq) = -1.056e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 18 Total H = 1.070747e+02 Total O = 5.359958e+01 @@ -1282,16 +1282,16 @@ Ca 1.613e-02 CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 (0) CaOH+ 7.899e-09 6.538e-09 -8.102 -8.185 -0.082 (0) CaHSO4+ 6.386e-09 5.286e-09 -8.195 -8.277 -0.082 (0) -H(0) 5.933e-37 - H2 2.967e-37 2.995e-37 -36.528 -36.524 0.004 (0) -O(0) 1.901e-15 - O2 9.507e-16 9.599e-16 -15.022 -15.018 0.004 (0) +H(0) 6.311e-37 + H2 3.155e-37 3.186e-37 -36.501 -36.497 0.004 (0) +O(0) 1.681e-15 + O2 8.404e-16 8.485e-16 -15.076 -15.071 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.694 -110.780 -0.086 (0) - H2S 0.000e+00 0.000e+00 -110.891 -110.887 0.004 (0) - S-2 0.000e+00 0.000e+00 -116.092 -116.411 -0.319 (0) + HS- 0.000e+00 0.000e+00 -110.587 -110.673 -0.086 (0) + H2S 0.000e+00 0.000e+00 -110.784 -110.780 0.004 (0) + S-2 0.000e+00 0.000e+00 -115.985 -116.304 -0.319 (0) S(6) 1.613e-02 - SO4-2 1.045e-02 4.989e-03 -1.981 -2.302 -0.321 14.54 + SO4-2 1.045e-02 4.989e-03 -1.981 -2.302 -0.321 14.55 CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 (0) HSO4- 1.044e-07 8.640e-08 -6.981 -7.064 -0.082 (0) CaHSO4+ 6.386e-09 5.286e-09 -8.195 -8.277 -0.082 (0) @@ -1301,12 +1301,12 @@ S(6) 1.613e-02 Phase SI log IAP log K(312 K, 1 atm) Anhydrite -0.15 -4.60 -4.45 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.32 -36.52 -3.21 H2 + Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.29 -36.50 -3.21 H2 H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -109.74 -110.89 -1.15 H2S - O2(g) -12.04 -15.02 -2.98 O2 - Sulfur -82.14 -77.57 4.57 S + H2S(g) -109.63 -110.78 -1.15 H2S + O2(g) -12.09 -15.07 -2.98 O2 + Sulfur -82.06 -77.49 4.57 S Reaction step 16. @@ -1333,7 +1333,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.877 Charge balance - pe = 9.692 Adjusted to redox equilibrium + pe = 9.691 Adjusted to redox equilibrium Specific Conductance (uS/cm, 40 oC) = 2921 Density (g/cm3) = 0.99445 Activity of water = 1.000 @@ -1362,14 +1362,14 @@ Ca 1.614e-02 CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 (0) CaOH+ 7.675e-09 6.351e-09 -8.115 -8.197 -0.082 (0) CaHSO4+ 6.694e-09 5.539e-09 -8.174 -8.257 -0.082 (0) -H(0) 8.832e-37 - H2 4.416e-37 4.459e-37 -36.355 -36.351 0.004 (0) -O(0) 1.687e-15 - O2 8.433e-16 8.515e-16 -15.074 -15.070 0.004 (0) +H(0) 8.865e-37 + H2 4.433e-37 4.475e-37 -36.353 -36.349 0.004 (0) +O(0) 1.674e-15 + O2 8.370e-16 8.451e-16 -15.077 -15.073 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.111 -110.197 -0.086 (0) - H2S 0.000e+00 0.000e+00 -110.306 -110.302 0.004 (0) - S-2 0.000e+00 0.000e+00 -115.493 -115.813 -0.320 (0) + HS- 0.000e+00 0.000e+00 -110.104 -110.191 -0.086 (0) + H2S 0.000e+00 0.000e+00 -110.299 -110.295 0.004 (0) + S-2 0.000e+00 0.000e+00 -115.487 -115.806 -0.320 (0) S(6) 1.614e-02 SO4-2 1.044e-02 4.979e-03 -1.981 -2.303 -0.321 14.53 CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 (0) @@ -1413,7 +1413,7 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.866 Charge balance - pe = 9.628 Adjusted to redox equilibrium + pe = 9.629 Adjusted to redox equilibrium Specific Conductance (uS/cm, 41 oC) = 2971 Density (g/cm3) = 0.99407 Activity of water = 1.000 @@ -1423,9 +1423,9 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 41.00 - Electrical balance (eq) = -1.067e-10 + Electrical balance (eq) = -1.043e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 15 Total H = 1.070748e+02 Total O = 5.359970e+01 @@ -1442,14 +1442,14 @@ Ca 1.615e-02 CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 (0) CaOH+ 7.458e-09 6.170e-09 -8.127 -8.210 -0.082 (0) CaHSO4+ 7.014e-09 5.802e-09 -8.154 -8.236 -0.082 (0) -H(0) 1.239e-36 - H2 6.197e-37 6.257e-37 -36.208 -36.204 0.004 (0) -O(0) 1.676e-15 - O2 8.382e-16 8.463e-16 -15.077 -15.072 0.004 (0) +H(0) 1.237e-36 + H2 6.183e-37 6.243e-37 -36.209 -36.205 0.004 (0) +O(0) 1.684e-15 + O2 8.419e-16 8.500e-16 -15.075 -15.071 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.629 -109.716 -0.087 (0) - H2S 0.000e+00 0.000e+00 -109.823 -109.818 0.004 (0) - S-2 0.000e+00 0.000e+00 -114.996 -115.316 -0.320 (0) + HS- 0.000e+00 0.000e+00 -109.633 -109.720 -0.087 (0) + H2S 0.000e+00 0.000e+00 -109.826 -109.822 0.004 (0) + S-2 0.000e+00 0.000e+00 -115.000 -115.320 -0.320 (0) S(6) 1.615e-02 SO4-2 1.042e-02 4.967e-03 -1.982 -2.304 -0.322 14.50 CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 (0) @@ -1481,7 +1481,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.13 -4.60 -4.47 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1493,7 +1493,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.854 Charge balance - pe = 9.566 Adjusted to redox equilibrium + pe = 9.565 Adjusted to redox equilibrium Specific Conductance (uS/cm, 42 oC) = 3021 Density (g/cm3) = 0.99367 Activity of water = 1.000 @@ -1503,9 +1503,9 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 42.00 - Electrical balance (eq) = -1.049e-10 + Electrical balance (eq) = -1.069e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 17 Total H = 1.070748e+02 Total O = 5.359974e+01 @@ -1522,14 +1522,14 @@ Ca 1.616e-02 CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 (0) CaHSO4+ 7.346e-09 6.075e-09 -8.134 -8.216 -0.082 (0) CaOH+ 7.249e-09 5.995e-09 -8.140 -8.222 -0.082 (0) -H(0) 1.724e-36 - H2 8.622e-37 8.705e-37 -36.064 -36.060 0.004 (0) -O(0) 1.688e-15 - O2 8.439e-16 8.520e-16 -15.074 -15.070 0.004 (0) +H(0) 1.734e-36 + H2 8.672e-37 8.755e-37 -36.062 -36.058 0.004 (0) +O(0) 1.668e-15 + O2 8.342e-16 8.422e-16 -15.079 -15.075 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.162 -109.249 -0.087 (0) - H2S 0.000e+00 0.000e+00 -109.354 -109.349 0.004 (0) - S-2 0.000e+00 0.000e+00 -114.514 -114.834 -0.321 (0) + HS- 0.000e+00 0.000e+00 -109.152 -109.239 -0.087 (0) + H2S 0.000e+00 0.000e+00 -109.344 -109.339 0.004 (0) + S-2 0.000e+00 0.000e+00 -114.504 -114.824 -0.321 (0) S(6) 1.616e-02 SO4-2 1.041e-02 4.956e-03 -1.983 -2.305 -0.322 14.47 CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 (0) @@ -1541,12 +1541,12 @@ S(6) 1.616e-02 Phase SI log IAP log K(315 K, 1 atm) Anhydrite -0.13 -4.60 -4.47 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -32.84 -36.06 -3.22 H2 H2O(g) -1.09 -0.00 1.09 H2O - H2S(g) -108.17 -109.35 -1.18 H2S - O2(g) -12.07 -15.07 -2.99 O2 - Sulfur -81.02 -76.51 4.51 S + H2S(g) -108.16 -109.34 -1.18 H2S + O2(g) -12.08 -15.07 -2.99 O2 + Sulfur -81.01 -76.50 4.51 S Reaction step 19. @@ -1573,7 +1573,7 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.843 Charge balance - pe = 9.504 Adjusted to redox equilibrium + pe = 9.505 Adjusted to redox equilibrium Specific Conductance (uS/cm, 43 oC) = 3071 Density (g/cm3) = 0.99327 Activity of water = 1.000 @@ -1583,9 +1583,9 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 43.00 - Electrical balance (eq) = -1.072e-10 + Electrical balance (eq) = -1.069e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 18 Total H = 1.070748e+02 Total O = 5.359977e+01 @@ -1602,14 +1602,14 @@ Ca 1.616e-02 CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 (0) CaHSO4+ 7.691e-09 6.359e-09 -8.114 -8.197 -0.083 (0) CaOH+ 7.048e-09 5.827e-09 -8.152 -8.235 -0.083 (0) -H(0) 2.395e-36 - H2 1.197e-36 1.209e-36 -35.922 -35.918 0.004 (0) -O(0) 1.698e-15 - O2 8.491e-16 8.572e-16 -15.071 -15.067 0.004 (0) +H(0) 2.379e-36 + H2 1.190e-36 1.201e-36 -35.925 -35.920 0.004 (0) +O(0) 1.720e-15 + O2 8.602e-16 8.684e-16 -15.065 -15.061 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.698 -108.785 -0.087 (0) - H2S 0.000e+00 0.000e+00 -108.887 -108.883 0.004 (0) - S-2 0.000e+00 0.000e+00 -114.034 -114.355 -0.321 (0) + HS- 0.000e+00 0.000e+00 -108.709 -108.796 -0.087 (0) + H2S 0.000e+00 0.000e+00 -108.898 -108.894 0.004 (0) + S-2 0.000e+00 0.000e+00 -114.045 -114.366 -0.321 (0) S(6) 1.616e-02 SO4-2 1.039e-02 4.944e-03 -1.983 -2.306 -0.323 14.43 CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 (0) @@ -1622,11 +1622,11 @@ S(6) 1.616e-02 Anhydrite -0.12 -4.60 -4.48 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -32.69 -35.92 -3.22 H2 + H2(g) -32.70 -35.92 -3.22 H2 H2O(g) -1.07 -0.00 1.07 H2O - H2S(g) -107.70 -108.88 -1.19 H2S - O2(g) -12.07 -15.07 -3.00 O2 - Sulfur -80.67 -76.19 4.49 S + H2S(g) -107.71 -108.89 -1.19 H2S + O2(g) -12.06 -15.06 -3.00 O2 + Sulfur -80.68 -76.20 4.49 S Reaction step 20. @@ -1653,7 +1653,7 @@ Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.832 Charge balance - pe = 9.442 Adjusted to redox equilibrium + pe = 9.440 Adjusted to redox equilibrium Specific Conductance (uS/cm, 44 oC) = 3120 Density (g/cm3) = 0.99286 Activity of water = 1.000 @@ -1663,7 +1663,7 @@ Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 44.00 - Electrical balance (eq) = -1.062e-10 + Electrical balance (eq) = -1.061e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070748e+02 @@ -1682,16 +1682,16 @@ Ca 1.617e-02 CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 (0) CaHSO4+ 8.049e-09 6.653e-09 -8.094 -8.177 -0.083 (0) CaOH+ 6.853e-09 5.665e-09 -8.164 -8.247 -0.083 (0) -H(0) 3.322e-36 - H2 1.661e-36 1.677e-36 -35.780 -35.775 0.004 (0) -O(0) 1.705e-15 - O2 8.527e-16 8.609e-16 -15.069 -15.065 0.004 (0) +H(0) 3.352e-36 + H2 1.676e-36 1.692e-36 -35.776 -35.772 0.004 (0) +O(0) 1.675e-15 + O2 8.376e-16 8.457e-16 -15.077 -15.073 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.235 -108.322 -0.087 (0) - H2S 0.000e+00 0.000e+00 -108.422 -108.418 0.004 (0) - S-2 0.000e+00 0.000e+00 -113.555 -113.877 -0.321 (0) + HS- 0.000e+00 0.000e+00 -108.220 -108.306 -0.087 (0) + H2S 0.000e+00 0.000e+00 -108.406 -108.402 0.004 (0) + S-2 0.000e+00 0.000e+00 -113.540 -113.861 -0.321 (0) S(6) 1.617e-02 - SO4-2 1.038e-02 4.931e-03 -1.984 -2.307 -0.323 14.38 + SO4-2 1.038e-02 4.931e-03 -1.984 -2.307 -0.323 14.39 CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 (0) HSO4- 1.331e-07 1.100e-07 -6.876 -6.958 -0.083 (0) CaHSO4+ 8.049e-09 6.653e-09 -8.094 -8.177 -0.083 (0) @@ -1702,11 +1702,11 @@ S(6) 1.617e-02 Anhydrite -0.11 -4.61 -4.49 CaSO4 Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.55 -35.78 -3.23 H2 + H2(g) -32.54 -35.77 -3.23 H2 H2O(g) -1.05 -0.00 1.05 H2O - H2S(g) -107.22 -108.42 -1.20 H2S - O2(g) -12.06 -15.07 -3.00 O2 - Sulfur -80.33 -75.87 4.46 S + H2S(g) -107.20 -108.40 -1.20 H2S + O2(g) -12.07 -15.07 -3.00 O2 + Sulfur -80.32 -75.86 4.46 S Reaction step 21. @@ -1721,7 +1721,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1733,7 +1733,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.821 Charge balance - pe = 9.378 Adjusted to redox equilibrium + pe = 9.379 Adjusted to redox equilibrium Specific Conductance (uS/cm, 45 oC) = 3170 Density (g/cm3) = 0.99245 Activity of water = 1.000 @@ -1743,7 +1743,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 45.00 - Electrical balance (eq) = -1.068e-10 + Electrical balance (eq) = -1.067e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070748e+02 @@ -1762,14 +1762,14 @@ Ca 1.616e-02 CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 (0) CaHSO4+ 8.419e-09 6.957e-09 -8.075 -8.158 -0.083 (0) CaOH+ 6.666e-09 5.508e-09 -8.176 -8.259 -0.083 (0) -H(0) 4.653e-36 - H2 2.327e-36 2.349e-36 -35.633 -35.629 0.004 (0) -O(0) 1.673e-15 - O2 8.366e-16 8.446e-16 -15.078 -15.073 0.004 (0) +H(0) 4.633e-36 + H2 2.316e-36 2.338e-36 -35.635 -35.631 0.004 (0) +O(0) 1.688e-15 + O2 8.440e-16 8.521e-16 -15.074 -15.070 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.755 -107.842 -0.087 (0) - H2S 0.000e+00 0.000e+00 -107.939 -107.935 0.004 (0) - S-2 0.000e+00 0.000e+00 -113.060 -113.381 -0.322 (0) + HS- 0.000e+00 0.000e+00 -107.763 -107.850 -0.087 (0) + H2S 0.000e+00 0.000e+00 -107.947 -107.943 0.004 (0) + S-2 0.000e+00 0.000e+00 -113.067 -113.389 -0.322 (0) S(6) 1.616e-02 SO4-2 1.036e-02 4.918e-03 -1.985 -2.308 -0.323 14.33 CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 (0) @@ -1781,12 +1781,12 @@ S(6) 1.616e-02 Phase SI log IAP log K(318 K, 1 atm) Anhydrite -0.11 -4.61 -4.50 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.40 -35.63 -3.23 H2 H2O(g) -1.03 -0.00 1.03 H2O - H2S(g) -106.73 -107.94 -1.21 H2S + H2S(g) -106.74 -107.94 -1.21 H2S O2(g) -12.06 -15.07 -3.01 O2 - Sulfur -79.98 -75.54 4.44 S + Sulfur -79.99 -75.54 4.44 S Reaction step 22. @@ -1801,7 +1801,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1842,14 +1842,14 @@ Ca 1.616e-02 CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 (0) CaHSO4+ 8.804e-09 7.273e-09 -8.055 -8.138 -0.083 (0) CaOH+ 6.484e-09 5.357e-09 -8.188 -8.271 -0.083 (0) -H(0) 6.455e-36 - H2 3.227e-36 3.258e-36 -35.491 -35.487 0.004 (0) -O(0) 1.667e-15 - O2 8.333e-16 8.412e-16 -15.079 -15.075 0.004 (0) +H(0) 6.453e-36 + H2 3.226e-36 3.257e-36 -35.491 -35.487 0.004 (0) +O(0) 1.668e-15 + O2 8.338e-16 8.418e-16 -15.079 -15.075 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.291 -107.378 -0.087 (0) - H2S 0.000e+00 0.000e+00 -107.473 -107.469 0.004 (0) - S-2 0.000e+00 0.000e+00 -112.580 -112.902 -0.322 (0) + HS- 0.000e+00 0.000e+00 -107.291 -107.379 -0.087 (0) + H2S 0.000e+00 0.000e+00 -107.474 -107.470 0.004 (0) + S-2 0.000e+00 0.000e+00 -112.581 -112.903 -0.322 (0) S(6) 1.616e-02 SO4-2 1.034e-02 4.904e-03 -1.986 -2.309 -0.324 14.27 CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 (0) @@ -1861,11 +1861,11 @@ S(6) 1.616e-02 Phase SI log IAP log K(319 K, 1 atm) Anhydrite -0.10 -4.61 -4.51 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.25 -35.49 -3.23 H2 H2O(g) -1.00 -0.00 1.00 H2O H2S(g) -106.25 -107.47 -1.22 H2S - O2(g) -12.06 -15.08 -3.01 O2 + O2(g) -12.06 -15.07 -3.01 O2 Sulfur -79.64 -75.22 4.42 S @@ -1893,7 +1893,7 @@ Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.799 Charge balance - pe = 9.255 Adjusted to redox equilibrium + pe = 9.257 Adjusted to redox equilibrium Specific Conductance (uS/cm, 47 oC) = 3268 Density (g/cm3) = 0.99160 Activity of water = 1.000 @@ -1922,14 +1922,14 @@ Ca 1.615e-02 CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 (0) CaHSO4+ 9.202e-09 7.600e-09 -8.036 -8.119 -0.083 (0) CaOH+ 6.310e-09 5.211e-09 -8.200 -8.283 -0.083 (0) -H(0) 8.901e-36 - H2 4.450e-36 4.493e-36 -35.352 -35.347 0.004 (0) -O(0) 1.673e-15 - O2 8.366e-16 8.445e-16 -15.078 -15.073 0.004 (0) +H(0) 8.809e-36 + H2 4.405e-36 4.447e-36 -35.356 -35.352 0.004 (0) +O(0) 1.708e-15 + O2 8.540e-16 8.621e-16 -15.069 -15.064 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.837 -106.924 -0.087 (0) - H2S 0.000e+00 0.000e+00 -107.017 -107.013 0.004 (0) - S-2 0.000e+00 0.000e+00 -112.111 -112.433 -0.323 (0) + HS- 0.000e+00 0.000e+00 -106.855 -106.942 -0.087 (0) + H2S 0.000e+00 0.000e+00 -107.035 -107.030 0.004 (0) + S-2 0.000e+00 0.000e+00 -112.128 -112.451 -0.323 (0) S(6) 1.615e-02 SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.324 14.20 CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 (0) @@ -1944,9 +1944,9 @@ S(6) 1.615e-02 Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.11 -35.35 -3.24 H2 H2O(g) -0.98 -0.00 0.98 H2O - H2S(g) -105.79 -107.01 -1.23 H2S - O2(g) -12.06 -15.07 -3.02 O2 - Sulfur -79.31 -74.90 4.40 S + H2S(g) -105.80 -107.03 -1.23 H2S + O2(g) -12.05 -15.06 -3.02 O2 + Sulfur -79.32 -74.92 4.40 S Reaction step 24. @@ -1973,7 +1973,7 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.789 Charge balance - pe = 9.194 Adjusted to redox equilibrium + pe = 9.196 Adjusted to redox equilibrium Specific Conductance (uS/cm, 48 oC) = 3316 Density (g/cm3) = 0.99116 Activity of water = 1.000 @@ -1985,7 +1985,7 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 Temperature (deg C) = 48.00 Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 19 Total H = 1.070747e+02 Total O = 5.359963e+01 @@ -2002,14 +2002,14 @@ Ca 1.614e-02 CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 (0) CaHSO4+ 9.614e-09 7.938e-09 -8.017 -8.100 -0.083 (0) CaOH+ 6.141e-09 5.070e-09 -8.212 -8.295 -0.083 (0) -H(0) 1.228e-35 - H2 6.140e-36 6.199e-36 -35.212 -35.208 0.004 (0) -O(0) 1.671e-15 - O2 8.355e-16 8.435e-16 -15.078 -15.074 0.004 (0) +H(0) 1.218e-35 + H2 6.089e-36 6.147e-36 -35.215 -35.211 0.004 (0) +O(0) 1.699e-15 + O2 8.495e-16 8.576e-16 -15.071 -15.067 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.381 -106.468 -0.087 (0) - H2S 0.000e+00 0.000e+00 -106.559 -106.554 0.004 (0) - S-2 0.000e+00 0.000e+00 -111.640 -111.963 -0.323 (0) + HS- 0.000e+00 0.000e+00 -106.396 -106.483 -0.087 (0) + H2S 0.000e+00 0.000e+00 -106.573 -106.569 0.004 (0) + S-2 0.000e+00 0.000e+00 -111.654 -111.977 -0.323 (0) S(6) 1.614e-02 SO4-2 1.029e-02 4.875e-03 -1.987 -2.312 -0.325 14.12 CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 (0) @@ -2024,9 +2024,9 @@ S(6) 1.614e-02 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -31.97 -35.21 -3.24 H2 H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -105.32 -106.55 -1.24 H2S - O2(g) -12.05 -15.07 -3.02 O2 - Sulfur -78.97 -74.59 4.38 S + H2S(g) -105.33 -106.57 -1.24 H2S + O2(g) -12.04 -15.07 -3.02 O2 + Sulfur -78.98 -74.60 4.38 S Reaction step 25. @@ -2053,7 +2053,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 ----------------------------Description of solution---------------------------- pH = 6.778 Charge balance - pe = 9.134 Adjusted to redox equilibrium + pe = 9.133 Adjusted to redox equilibrium Specific Conductance (uS/cm, 49 oC) = 3364 Density (g/cm3) = 0.99071 Activity of water = 1.000 @@ -2065,7 +2065,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 Temperature (deg C) = 49.00 Electrical balance (eq) = -1.080e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.070747e+02 Total O = 5.359956e+01 @@ -2082,14 +2082,14 @@ Ca 1.613e-02 CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 (0) CaHSO4+ 1.004e-08 8.288e-09 -7.998 -8.082 -0.083 (0) CaOH+ 5.978e-09 4.935e-09 -8.223 -8.307 -0.083 (0) -H(0) 1.686e-35 - H2 8.432e-36 8.512e-36 -35.074 -35.070 0.004 (0) -O(0) 1.678e-15 - O2 8.391e-16 8.471e-16 -15.076 -15.072 0.004 (0) +H(0) 1.691e-35 + H2 8.457e-36 8.537e-36 -35.073 -35.069 0.004 (0) +O(0) 1.668e-15 + O2 8.342e-16 8.421e-16 -15.079 -15.075 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.933 -106.021 -0.087 (0) - H2S 0.000e+00 0.000e+00 -106.108 -106.104 0.004 (0) - S-2 0.000e+00 0.000e+00 -111.176 -111.500 -0.323 (0) + HS- 0.000e+00 0.000e+00 -105.928 -106.016 -0.087 (0) + H2S 0.000e+00 0.000e+00 -106.103 -106.099 0.004 (0) + S-2 0.000e+00 0.000e+00 -111.171 -111.494 -0.323 (0) S(6) 1.613e-02 SO4-2 1.027e-02 4.860e-03 -1.988 -2.313 -0.325 14.03 CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 (0) @@ -2104,7 +2104,7 @@ S(6) 1.613e-02 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -31.82 -35.07 -3.25 H2 H2O(g) -0.94 -0.00 0.94 H2O - H2S(g) -104.86 -106.10 -1.25 H2S + H2S(g) -104.85 -106.10 -1.25 H2S O2(g) -12.05 -15.07 -3.03 O2 Sulfur -78.64 -74.28 4.36 S @@ -2133,7 +2133,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.768 Charge balance - pe = 9.073 Adjusted to redox equilibrium + pe = 9.256 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 3412 Density (g/cm3) = 0.99026 Activity of water = 1.000 @@ -2145,7 +2145,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 Temperature (deg C) = 50.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 41 Total H = 1.070746e+02 Total O = 5.359947e+01 @@ -2162,14 +2162,14 @@ Ca 1.611e-02 CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 (0) CaHSO4+ 1.048e-08 8.650e-09 -7.980 -8.063 -0.083 (0) CaOH+ 5.820e-09 4.804e-09 -8.235 -8.318 -0.083 (0) -H(0) 2.315e-35 - H2 1.158e-35 1.169e-35 -34.936 -34.932 0.004 (0) -O(0) 1.680e-15 - O2 8.398e-16 8.478e-16 -15.076 -15.072 0.004 (0) +H(0) 9.999e-36 + H2 4.999e-36 5.047e-36 -35.301 -35.297 0.004 (0) +O(0) 9.004e-15 + O2 4.502e-15 4.545e-15 -14.347 -14.342 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.485 -105.573 -0.088 (0) - H2S 0.000e+00 0.000e+00 -105.658 -105.654 0.004 (0) - S-2 0.000e+00 0.000e+00 -110.713 -111.037 -0.324 (0) + HS- 0.000e+00 0.000e+00 -106.944 -107.031 -0.088 (0) + H2S 0.000e+00 0.000e+00 -107.116 -107.112 0.004 (0) + S-2 0.000e+00 0.000e+00 -112.171 -112.495 -0.324 (0) S(6) 1.611e-02 SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.325 13.94 CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 (0) @@ -2182,11 +2182,11 @@ S(6) 1.611e-02 Anhydrite -0.07 -4.62 -4.55 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.68 -34.93 -3.25 H2 + H2(g) -32.05 -35.30 -3.25 H2 H2O(g) -0.91 -0.00 0.91 H2O - H2S(g) -104.40 -105.65 -1.26 H2S - O2(g) -12.04 -15.07 -3.03 O2 - Sulfur -78.31 -73.97 4.34 S + H2S(g) -105.86 -107.11 -1.26 H2S + O2(g) -11.31 -14.34 -3.03 O2 + Sulfur -79.41 -75.06 4.34 S Reaction step 27. @@ -2213,7 +2213,7 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.758 Charge balance - pe = 9.011 Adjusted to redox equilibrium + pe = 9.013 Adjusted to redox equilibrium Specific Conductance (uS/cm, 51 oC) = 3459 Density (g/cm3) = 0.98981 Activity of water = 1.000 @@ -2223,7 +2223,7 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 51.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.081e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070745e+02 @@ -2242,14 +2242,14 @@ Ca 1.609e-02 CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 (0) CaHSO4+ 1.094e-08 9.025e-09 -7.961 -8.045 -0.083 (0) CaOH+ 5.668e-09 4.677e-09 -8.247 -8.330 -0.083 (0) -H(0) 3.208e-35 - H2 1.604e-35 1.619e-35 -34.795 -34.791 0.004 (0) -O(0) 1.644e-15 - O2 8.219e-16 8.297e-16 -15.085 -15.081 0.004 (0) +H(0) 3.171e-35 + H2 1.585e-35 1.600e-35 -34.800 -34.796 0.004 (0) +O(0) 1.682e-15 + O2 8.411e-16 8.491e-16 -15.075 -15.071 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.021 -105.108 -0.088 (0) - H2S 0.000e+00 0.000e+00 -105.191 -105.186 0.004 (0) - S-2 0.000e+00 0.000e+00 -110.233 -110.557 -0.324 (0) + HS- 0.000e+00 0.000e+00 -105.041 -105.128 -0.088 (0) + H2S 0.000e+00 0.000e+00 -105.211 -105.206 0.004 (0) + S-2 0.000e+00 0.000e+00 -110.253 -110.577 -0.324 (0) S(6) 1.609e-02 SO4-2 1.022e-02 4.829e-03 -1.991 -2.316 -0.326 13.84 CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 (0) @@ -2262,11 +2262,11 @@ S(6) 1.609e-02 Anhydrite -0.06 -4.62 -4.56 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.54 -34.79 -3.25 H2 + H2(g) -31.54 -34.80 -3.25 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -103.92 -105.19 -1.27 H2S - O2(g) -12.05 -15.08 -3.03 O2 - Sulfur -77.97 -73.65 4.32 S + H2S(g) -103.94 -105.21 -1.27 H2S + O2(g) -12.04 -15.07 -3.03 O2 + Sulfur -77.99 -73.66 4.32 S Reaction step 28. @@ -2303,7 +2303,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 52.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.081e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070744e+02 @@ -2322,14 +2322,14 @@ Ca 1.607e-02 CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 (0) CaHSO4+ 1.141e-08 9.411e-09 -7.943 -8.026 -0.084 (0) CaOH+ 5.521e-09 4.555e-09 -8.258 -8.342 -0.084 (0) -H(0) 4.345e-35 - H2 2.172e-35 2.193e-35 -34.663 -34.659 0.004 (0) -O(0) 1.677e-15 - O2 8.386e-16 8.465e-16 -15.076 -15.072 0.004 (0) +H(0) 4.354e-35 + H2 2.177e-35 2.197e-35 -34.662 -34.658 0.004 (0) +O(0) 1.670e-15 + O2 8.351e-16 8.430e-16 -15.078 -15.074 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.595 -104.683 -0.088 (0) - H2S 0.000e+00 0.000e+00 -104.762 -104.758 0.004 (0) - S-2 0.000e+00 0.000e+00 -109.792 -110.117 -0.324 (0) + HS- 0.000e+00 0.000e+00 -104.592 -104.679 -0.088 (0) + H2S 0.000e+00 0.000e+00 -104.759 -104.755 0.004 (0) + S-2 0.000e+00 0.000e+00 -109.789 -110.113 -0.324 (0) S(6) 1.607e-02 SO4-2 1.019e-02 4.813e-03 -1.992 -2.318 -0.326 13.73 CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 (0) @@ -2344,9 +2344,9 @@ S(6) 1.607e-02 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.40 -34.66 -3.26 H2 H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -103.48 -104.76 -1.28 H2S - O2(g) -12.03 -15.07 -3.04 O2 - Sulfur -77.66 -73.36 4.30 S + H2S(g) -103.48 -104.75 -1.28 H2S + O2(g) -12.04 -15.07 -3.04 O2 + Sulfur -77.66 -73.35 4.30 S Reaction step 29. @@ -2373,7 +2373,7 @@ Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.738 Charge balance - pe = 8.893 Adjusted to redox equilibrium + pe = 9.076 Adjusted to redox equilibrium Specific Conductance (uS/cm, 53 oC) = 3553 Density (g/cm3) = 0.98887 Activity of water = 1.000 @@ -2383,9 +2383,9 @@ Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 53.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.081e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 33 Total H = 1.070744e+02 Total O = 5.359910e+01 @@ -2402,14 +2402,14 @@ Ca 1.605e-02 CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 (0) CaHSO4+ 1.189e-08 9.811e-09 -7.925 -8.008 -0.084 (0) CaOH+ 5.379e-09 4.437e-09 -8.269 -8.353 -0.084 (0) -H(0) 5.951e-35 - H2 2.975e-35 3.003e-35 -34.526 -34.522 0.004 (0) -O(0) 1.667e-15 - O2 8.334e-16 8.412e-16 -15.079 -15.075 0.004 (0) +H(0) 2.560e-35 + H2 1.280e-35 1.292e-35 -34.893 -34.889 0.004 (0) +O(0) 9.005e-15 + O2 4.503e-15 4.545e-15 -14.347 -14.342 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.150 -104.238 -0.088 (0) - H2S 0.000e+00 0.000e+00 -104.314 -104.310 0.004 (0) - S-2 0.000e+00 0.000e+00 -109.332 -109.656 -0.325 (0) + HS- 0.000e+00 0.000e+00 -105.615 -105.703 -0.088 (0) + H2S 0.000e+00 0.000e+00 -105.779 -105.775 0.004 (0) + S-2 0.000e+00 0.000e+00 -110.797 -111.121 -0.325 (0) S(6) 1.605e-02 SO4-2 1.016e-02 4.796e-03 -1.993 -2.319 -0.326 13.62 CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 (0) @@ -2422,11 +2422,11 @@ S(6) 1.605e-02 Anhydrite -0.04 -4.63 -4.59 CaSO4 Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.26 -34.52 -3.26 H2 + H2(g) -31.63 -34.89 -3.26 H2 H2O(g) -0.85 -0.00 0.85 H2O - H2S(g) -103.03 -104.31 -1.28 H2S - O2(g) -12.03 -15.08 -3.04 O2 - Sulfur -77.33 -73.05 4.28 S + H2S(g) -104.49 -105.78 -1.28 H2S + O2(g) -11.30 -14.34 -3.04 O2 + Sulfur -78.43 -74.15 4.28 S Reaction step 30. @@ -2441,7 +2441,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -2453,7 +2453,7 @@ Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 ----------------------------Description of solution---------------------------- pH = 6.728 Charge balance - pe = 8.833 Adjusted to redox equilibrium + pe = 8.832 Adjusted to redox equilibrium Specific Conductance (uS/cm, 54 oC) = 3599 Density (g/cm3) = 0.98839 Activity of water = 1.000 @@ -2482,14 +2482,14 @@ Ca 1.602e-02 CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 (0) CaHSO4+ 1.240e-08 1.022e-08 -7.907 -7.990 -0.084 (0) CaOH+ 5.242e-09 4.323e-09 -8.280 -8.364 -0.084 (0) -H(0) 8.136e-35 - H2 4.068e-35 4.106e-35 -34.391 -34.387 0.004 (0) -O(0) 1.656e-15 - O2 8.282e-16 8.359e-16 -15.082 -15.078 0.004 (0) +H(0) 8.165e-35 + H2 4.082e-35 4.121e-35 -34.389 -34.385 0.004 (0) +O(0) 1.645e-15 + O2 8.223e-16 8.300e-16 -15.085 -15.081 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.707 -103.795 -0.088 (0) - H2S 0.000e+00 0.000e+00 -103.869 -103.865 0.004 (0) - S-2 0.000e+00 0.000e+00 -108.874 -109.198 -0.325 (0) + HS- 0.000e+00 0.000e+00 -103.701 -103.789 -0.088 (0) + H2S 0.000e+00 0.000e+00 -103.862 -103.858 0.004 (0) + S-2 0.000e+00 0.000e+00 -108.867 -109.192 -0.325 (0) S(6) 1.602e-02 SO4-2 1.013e-02 4.779e-03 -1.994 -2.321 -0.327 13.49 CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 (0) @@ -2501,12 +2501,12 @@ S(6) 1.602e-02 Phase SI log IAP log K(327 K, 1 atm) Anhydrite -0.03 -4.63 -4.60 CaSO4 - Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.12 -34.39 -3.26 H2 H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -102.57 -103.86 -1.29 H2S - O2(g) -12.03 -15.08 -3.05 O2 - Sulfur -77.01 -72.74 4.26 S + H2S(g) -102.56 -103.86 -1.29 H2S + O2(g) -12.04 -15.08 -3.05 O2 + Sulfur -77.00 -72.74 4.26 S Reaction step 31. @@ -2521,7 +2521,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.03 -4.64 -4.61 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -2533,19 +2533,19 @@ Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.719 Charge balance - pe = 8.958 Adjusted to redox equilibrium + pe = 8.775 Adjusted to redox equilibrium Specific Conductance (uS/cm, 55 oC) = 3645 Density (g/cm3) = 0.98791 Activity of water = 1.000 Ionic strength = 4.042e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.121e-10 + Total alkalinity (eq/kg) = 1.122e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 55.00 - Electrical balance (eq) = -1.204e-10 + Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 + Iterations = 18 Total H = 1.070741e+02 Total O = 5.359879e+01 @@ -2562,14 +2562,14 @@ Ca 1.600e-02 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 (0) CaHSO4+ 1.292e-08 1.065e-08 -7.889 -7.973 -0.084 (0) CaOH+ 5.110e-09 4.213e-09 -8.292 -8.375 -0.084 (0) -H(0) 4.744e-35 - H2 2.372e-35 2.394e-35 -34.625 -34.621 0.004 (0) -O(0) 9.014e-15 - O2 4.507e-15 4.549e-15 -14.346 -14.342 0.004 (0) +H(0) 1.101e-34 + H2 5.504e-35 5.555e-35 -34.259 -34.255 0.004 (0) +O(0) 1.674e-15 + O2 8.370e-16 8.449e-16 -15.077 -15.073 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.744 -104.832 -0.088 (0) - H2S 0.000e+00 0.000e+00 -104.903 -104.899 0.004 (0) - S-2 0.000e+00 0.000e+00 -109.895 -110.221 -0.325 (0) + HS- 0.000e+00 0.000e+00 -103.282 -103.370 -0.088 (0) + H2S 0.000e+00 0.000e+00 -103.441 -103.437 0.004 (0) + S-2 0.000e+00 0.000e+00 -108.433 -108.758 -0.325 (0) S(6) 1.600e-02 SO4-2 1.010e-02 4.761e-03 -1.995 -2.322 -0.327 13.36 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 (0) @@ -2581,12 +2581,12 @@ S(6) 1.600e-02 Phase SI log IAP log K(328 K, 1 atm) Anhydrite -0.03 -4.64 -4.61 CaSO4 - Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -31.35 -34.62 -3.27 H2 + Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O + H2(g) -30.99 -34.26 -3.27 H2 H2O(g) -0.81 -0.00 0.80 H2O - H2S(g) -103.60 -104.90 -1.30 H2S - O2(g) -11.29 -14.34 -3.05 O2 - Sulfur -77.79 -73.55 4.25 S + H2S(g) -102.13 -103.44 -1.30 H2S + O2(g) -12.02 -15.07 -3.05 O2 + Sulfur -76.69 -72.45 4.25 S Reaction step 32. @@ -2601,7 +2601,7 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.02 -4.64 -4.62 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -2613,7 +2613,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.709 Charge balance - pe = 8.718 Adjusted to redox equilibrium + pe = 8.714 Adjusted to redox equilibrium Specific Conductance (uS/cm, 56 oC) = 3690 Density (g/cm3) = 0.98742 Activity of water = 1.000 @@ -2625,7 +2625,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Temperature (deg C) = 56.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.070740e+02 Total O = 5.359861e+01 @@ -2642,14 +2642,14 @@ Ca 1.597e-02 CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 (0) CaHSO4+ 1.345e-08 1.109e-08 -7.871 -7.955 -0.084 (0) CaOH+ 4.982e-09 4.106e-09 -8.303 -8.387 -0.084 (0) -H(0) 1.485e-34 - H2 7.427e-35 7.496e-35 -34.129 -34.125 0.004 (0) -O(0) 1.695e-15 - O2 8.474e-16 8.553e-16 -15.072 -15.068 0.004 (0) +H(0) 1.508e-34 + H2 7.541e-35 7.611e-35 -34.123 -34.119 0.004 (0) +O(0) 1.644e-15 + O2 8.220e-16 8.297e-16 -15.085 -15.081 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.861 -102.949 -0.088 (0) - H2S 0.000e+00 0.000e+00 -103.017 -103.013 0.004 (0) - S-2 0.000e+00 0.000e+00 -107.997 -108.322 -0.325 (0) + HS- 0.000e+00 0.000e+00 -102.835 -102.923 -0.088 (0) + H2S 0.000e+00 0.000e+00 -102.990 -102.986 0.004 (0) + S-2 0.000e+00 0.000e+00 -107.971 -108.296 -0.325 (0) S(6) 1.597e-02 SO4-2 1.007e-02 4.743e-03 -1.997 -2.324 -0.327 13.22 CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 (0) @@ -2661,12 +2661,12 @@ S(6) 1.597e-02 Phase SI log IAP log K(329 K, 1 atm) Anhydrite -0.02 -4.64 -4.62 CaSO4 - Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -30.85 -34.13 -3.27 H2 + Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O + H2(g) -30.85 -34.12 -3.27 H2 H2O(g) -0.78 -0.00 0.78 H2O - H2S(g) -101.70 -103.01 -1.31 H2S - O2(g) -12.02 -15.07 -3.05 O2 - Sulfur -76.39 -72.16 4.23 S + H2S(g) -101.67 -102.99 -1.31 H2S + O2(g) -12.03 -15.08 -3.05 O2 + Sulfur -76.37 -72.14 4.23 S Reaction step 33. @@ -2693,7 +2693,7 @@ Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 ----------------------------Description of solution---------------------------- pH = 6.700 Charge balance - pe = 8.707 Adjusted to redox equilibrium + pe = 8.659 Adjusted to redox equilibrium Specific Conductance (uS/cm, 57 oC) = 3735 Density (g/cm3) = 0.98692 Activity of water = 1.000 @@ -2705,7 +2705,7 @@ Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Temperature (deg C) = 57.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 20 Total H = 1.070739e+02 Total O = 5.359842e+01 @@ -2722,14 +2722,14 @@ Ca 1.593e-02 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 (0) CaHSO4+ 1.400e-08 1.154e-08 -7.854 -7.938 -0.084 (0) CaOH+ 4.858e-09 4.004e-09 -8.314 -8.398 -0.084 (0) -H(0) 1.614e-34 - H2 8.072e-35 8.147e-35 -34.093 -34.089 0.004 (0) -O(0) 2.635e-15 - O2 1.318e-15 1.330e-15 -14.880 -14.876 0.004 (0) +H(0) 2.018e-34 + H2 1.009e-34 1.019e-34 -33.996 -33.992 0.004 (0) +O(0) 1.686e-15 + O2 8.430e-16 8.508e-16 -15.074 -15.070 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.815 -102.904 -0.088 (0) - H2S 0.000e+00 0.000e+00 -102.968 -102.964 0.004 (0) - S-2 0.000e+00 0.000e+00 -107.936 -108.262 -0.326 (0) + HS- 0.000e+00 0.000e+00 -102.428 -102.516 -0.088 (0) + H2S 0.000e+00 0.000e+00 -102.580 -102.576 0.004 (0) + S-2 0.000e+00 0.000e+00 -107.548 -107.874 -0.326 (0) S(6) 1.593e-02 SO4-2 1.004e-02 4.725e-03 -1.998 -2.326 -0.327 13.08 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 (0) @@ -2742,11 +2742,11 @@ S(6) 1.593e-02 Anhydrite -0.01 -4.64 -4.63 CaSO4 Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -30.81 -34.09 -3.27 H2 + H2(g) -30.72 -33.99 -3.27 H2 H2O(g) -0.76 -0.00 0.76 H2O - H2S(g) -101.64 -102.96 -1.32 H2S - O2(g) -11.82 -14.88 -3.06 O2 - Sulfur -76.36 -72.15 4.21 S + H2S(g) -101.25 -102.58 -1.32 H2S + O2(g) -12.01 -15.07 -3.06 O2 + Sulfur -76.07 -71.86 4.21 S Reaction step 34. @@ -2773,7 +2773,7 @@ Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.691 Charge balance - pe = 8.590 Adjusted to redox equilibrium + pe = 8.591 Adjusted to redox equilibrium Specific Conductance (uS/cm, 58 oC) = 3778 Density (g/cm3) = 0.98642 Activity of water = 1.000 @@ -2785,7 +2785,7 @@ Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 Temperature (deg C) = 58.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 17 Total H = 1.150124e+02 Total O = 5.757204e+01 @@ -2802,14 +2802,14 @@ Ca 1.588e-02 CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 (0) CaHSO4+ 1.456e-08 1.200e-08 -7.837 -7.921 -0.084 (0) CaOH+ 4.735e-09 3.902e-09 -8.325 -8.409 -0.084 (0) -H(0) 2.866e-34 - H2 1.433e-34 1.446e-34 -33.844 -33.840 0.004 (0) -O(0) 1.530e-15 - O2 7.652e-16 7.723e-16 -15.116 -15.112 0.004 (0) +H(0) 2.849e-34 + H2 1.425e-34 1.438e-34 -33.846 -33.842 0.004 (0) +O(0) 1.548e-15 + O2 7.741e-16 7.813e-16 -15.111 -15.107 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.917 -102.005 -0.088 (0) - H2S 0.000e+00 0.000e+00 -102.067 -102.063 0.004 (0) - S-2 0.000e+00 0.000e+00 -107.023 -107.349 -0.326 (0) + HS- 0.000e+00 0.000e+00 -101.927 -102.016 -0.088 (0) + H2S 0.000e+00 0.000e+00 -102.077 -102.073 0.004 (0) + S-2 0.000e+00 0.000e+00 -107.033 -107.359 -0.326 (0) S(6) 1.588e-02 SO4-2 9.999e-03 4.704e-03 -2.000 -2.328 -0.327 12.92 CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 (0) @@ -2824,9 +2824,9 @@ S(6) 1.588e-02 Gypsum -0.00 -4.65 -4.65 CaSO4:2H2O H2(g) -30.56 -33.84 -3.28 H2 H2O(g) -0.74 -0.00 0.74 H2O - H2S(g) -100.73 -102.06 -1.33 H2S + H2S(g) -100.74 -102.07 -1.33 H2S O2(g) -12.05 -15.11 -3.06 O2 - Sulfur -75.69 -71.50 4.19 S + Sulfur -75.70 -71.51 4.19 S Reaction step 35. @@ -2863,9 +2863,9 @@ Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 59.00 - Electrical balance (eq) = -1.081e-10 + Electrical balance (eq) = -1.503e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.757079e+01 @@ -2882,14 +2882,14 @@ Ca 1.558e-02 CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 (0) CaHSO4+ 1.485e-08 1.225e-08 -7.828 -7.912 -0.084 (0) CaOH+ 4.554e-09 3.756e-09 -8.342 -8.425 -0.084 (0) -H(0) 3.826e-34 - H2 1.913e-34 1.930e-34 -33.718 -33.714 0.004 (0) -O(0) 1.567e-15 - O2 7.833e-16 7.905e-16 -15.106 -15.102 0.004 (0) +H(0) 3.822e-34 + H2 1.911e-34 1.929e-34 -33.719 -33.715 0.004 (0) +O(0) 1.569e-15 + O2 7.846e-16 7.917e-16 -15.105 -15.101 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.518 -101.606 -0.088 (0) - H2S 0.000e+00 0.000e+00 -101.663 -101.659 0.004 (0) - S-2 0.000e+00 0.000e+00 -106.611 -106.935 -0.324 (0) + HS- 0.000e+00 0.000e+00 -101.519 -101.607 -0.088 (0) + H2S 0.000e+00 0.000e+00 -101.664 -101.660 0.004 (0) + S-2 0.000e+00 0.000e+00 -106.612 -106.937 -0.324 (0) S(6) 1.558e-02 SO4-2 9.822e-03 4.637e-03 -2.008 -2.334 -0.326 12.76 CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 (0) @@ -2933,7 +2933,7 @@ Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.670 Charge balance - pe = 8.477 Adjusted to redox equilibrium + pe = 8.478 Adjusted to redox equilibrium Specific Conductance (uS/cm, 60 oC) = 3767 Density (g/cm3) = 0.98532 Activity of water = 1.000 @@ -2943,9 +2943,9 @@ Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 60.00 - Electrical balance (eq) = -1.081e-10 + Electrical balance (eq) = -1.459e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.756954e+01 @@ -2962,14 +2962,14 @@ Ca 1.528e-02 CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 (0) CaHSO4+ 1.515e-08 1.250e-08 -7.820 -7.903 -0.083 (0) CaOH+ 4.379e-09 3.615e-09 -8.359 -8.442 -0.083 (0) -H(0) 5.221e-34 - H2 2.611e-34 2.634e-34 -33.583 -33.579 0.004 (0) -O(0) 1.529e-15 - O2 7.643e-16 7.711e-16 -15.117 -15.113 0.004 (0) +H(0) 5.182e-34 + H2 2.591e-34 2.614e-34 -33.587 -33.583 0.004 (0) +O(0) 1.552e-15 + O2 7.758e-16 7.828e-16 -15.110 -15.106 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.079 -101.167 -0.087 (0) - H2S 0.000e+00 0.000e+00 -101.220 -101.216 0.004 (0) - S-2 0.000e+00 0.000e+00 -106.160 -106.482 -0.323 (0) + HS- 0.000e+00 0.000e+00 -101.093 -101.180 -0.087 (0) + H2S 0.000e+00 0.000e+00 -101.233 -101.229 0.004 (0) + S-2 0.000e+00 0.000e+00 -106.173 -106.496 -0.323 (0) S(6) 1.528e-02 SO4-2 9.644e-03 4.570e-03 -2.016 -2.340 -0.324 12.59 CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 (0) @@ -2982,11 +2982,11 @@ S(6) 1.528e-02 Anhydrite 0.00 -4.67 -4.67 CaSO4 Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O - H2(g) -30.29 -33.58 -3.29 H2 + H2(g) -30.30 -33.58 -3.29 H2 H2O(g) -0.70 -0.00 0.70 H2O - H2S(g) -99.87 -101.22 -1.35 H2S - O2(g) -12.05 -15.11 -3.06 O2 - Sulfur -75.07 -70.92 4.15 S + H2S(g) -99.88 -101.23 -1.35 H2S + O2(g) -12.04 -15.11 -3.06 O2 + Sulfur -75.08 -70.93 4.15 S Reaction step 37. @@ -3013,7 +3013,7 @@ Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.660 Charge balance - pe = 8.421 Adjusted to redox equilibrium + pe = 8.423 Adjusted to redox equilibrium Specific Conductance (uS/cm, 61 oC) = 3759 Density (g/cm3) = 0.98477 Activity of water = 1.000 @@ -3023,9 +3023,9 @@ Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 61.00 - Electrical balance (eq) = -1.081e-10 + Electrical balance (eq) = -1.417e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.756829e+01 @@ -3042,14 +3042,14 @@ Ca 1.498e-02 CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 (0) CaHSO4+ 1.544e-08 1.275e-08 -7.811 -7.894 -0.083 (0) CaOH+ 4.211e-09 3.479e-09 -8.376 -8.459 -0.083 (0) -H(0) 6.992e-34 - H2 3.496e-34 3.527e-34 -33.456 -33.453 0.004 (0) -O(0) 1.544e-15 - O2 7.718e-16 7.786e-16 -15.112 -15.109 0.004 (0) +H(0) 6.937e-34 + H2 3.468e-34 3.499e-34 -33.460 -33.456 0.004 (0) +O(0) 1.568e-15 + O2 7.842e-16 7.911e-16 -15.106 -15.102 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.674 -100.760 -0.087 (0) - H2S 0.000e+00 0.000e+00 -100.809 -100.805 0.004 (0) - S-2 0.000e+00 0.000e+00 -105.741 -106.062 -0.321 (0) + HS- 0.000e+00 0.000e+00 -100.687 -100.774 -0.087 (0) + H2S 0.000e+00 0.000e+00 -100.823 -100.819 0.004 (0) + S-2 0.000e+00 0.000e+00 -105.755 -106.076 -0.321 (0) S(6) 1.498e-02 SO4-2 9.467e-03 4.503e-03 -2.024 -2.347 -0.323 12.42 CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 (0) @@ -3062,11 +3062,11 @@ S(6) 1.498e-02 Anhydrite -0.00 -4.69 -4.69 CaSO4 Gypsum -0.03 -4.69 -4.66 CaSO4:2H2O - H2(g) -30.16 -33.45 -3.29 H2 + H2(g) -30.17 -33.46 -3.29 H2 H2O(g) -0.68 -0.00 0.68 H2O - H2S(g) -99.45 -100.80 -1.36 H2S - O2(g) -12.04 -15.11 -3.07 O2 - Sulfur -74.77 -70.64 4.13 S + H2S(g) -99.46 -100.82 -1.36 H2S + O2(g) -12.03 -15.10 -3.07 O2 + Sulfur -74.78 -70.65 4.13 S Reaction step 38. @@ -3093,7 +3093,7 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.650 Charge balance - pe = 8.364 Adjusted to redox equilibrium + pe = 8.367 Adjusted to redox equilibrium Specific Conductance (uS/cm, 62 oC) = 3750 Density (g/cm3) = 0.98421 Activity of water = 1.000 @@ -3103,9 +3103,9 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 62.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.377e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.756704e+01 @@ -3122,14 +3122,14 @@ Ca 1.468e-02 CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 (0) CaHSO4+ 1.572e-08 1.300e-08 -7.803 -7.886 -0.083 (0) CaOH+ 4.049e-09 3.349e-09 -8.393 -8.475 -0.083 (0) -H(0) 9.449e-34 - H2 4.724e-34 4.765e-34 -33.326 -33.322 0.004 (0) -O(0) 1.525e-15 - O2 7.627e-16 7.693e-16 -15.118 -15.114 0.004 (0) +H(0) 9.343e-34 + H2 4.672e-34 4.712e-34 -33.331 -33.327 0.004 (0) +O(0) 1.560e-15 + O2 7.801e-16 7.868e-16 -15.108 -15.104 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.252 -100.338 -0.086 (0) - H2S 0.000e+00 0.000e+00 -100.382 -100.378 0.004 (0) - S-2 0.000e+00 0.000e+00 -105.306 -105.626 -0.320 (0) + HS- 0.000e+00 0.000e+00 -100.271 -100.357 -0.086 (0) + H2S 0.000e+00 0.000e+00 -100.401 -100.397 0.004 (0) + S-2 0.000e+00 0.000e+00 -105.326 -105.646 -0.320 (0) S(6) 1.468e-02 SO4-2 9.291e-03 4.435e-03 -2.032 -2.353 -0.321 12.23 CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 (0) @@ -3142,11 +3142,11 @@ S(6) 1.468e-02 Anhydrite 0.00 -4.70 -4.70 CaSO4 Gypsum -0.04 -4.70 -4.66 CaSO4:2H2O - H2(g) -30.03 -33.32 -3.29 H2 + H2(g) -30.03 -33.33 -3.29 H2 H2O(g) -0.66 -0.00 0.66 H2O - H2S(g) -99.01 -100.38 -1.37 H2S - O2(g) -12.04 -15.11 -3.07 O2 - Sulfur -74.46 -70.35 4.11 S + H2S(g) -99.03 -100.40 -1.37 H2S + O2(g) -12.03 -15.10 -3.07 O2 + Sulfur -74.48 -70.36 4.11 S Reaction step 39. @@ -3173,7 +3173,7 @@ Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.641 Charge balance - pe = 8.357 Adjusted to redox equilibrium + pe = 8.310 Adjusted to redox equilibrium Specific Conductance (uS/cm, 63 oC) = 3740 Density (g/cm3) = 0.98364 Activity of water = 1.000 @@ -3183,9 +3183,9 @@ Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 63.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.339e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.756580e+01 @@ -3202,14 +3202,14 @@ Ca 1.438e-02 CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 (0) CaHSO4+ 1.600e-08 1.325e-08 -7.796 -7.878 -0.082 (0) CaOH+ 3.894e-09 3.223e-09 -8.410 -8.492 -0.082 (0) -H(0) 1.013e-33 - H2 5.064e-34 5.107e-34 -33.295 -33.292 0.004 (0) -O(0) 2.387e-15 - O2 1.194e-15 1.204e-15 -14.923 -14.919 0.004 (0) +H(0) 1.257e-33 + H2 6.287e-34 6.340e-34 -33.202 -33.198 0.004 (0) +O(0) 1.549e-15 + O2 7.746e-16 7.811e-16 -15.111 -15.107 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.231 -100.317 -0.086 (0) - H2S 0.000e+00 0.000e+00 -100.356 -100.353 0.004 (0) - S-2 0.000e+00 0.000e+00 -105.274 -105.592 -0.318 (0) + HS- 0.000e+00 0.000e+00 -99.856 -99.942 -0.086 (0) + H2S 0.000e+00 0.000e+00 -99.981 -99.977 0.004 (0) + S-2 0.000e+00 0.000e+00 -104.898 -105.216 -0.318 (0) S(6) 1.438e-02 SO4-2 9.115e-03 4.368e-03 -2.040 -2.360 -0.319 12.04 CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 (0) @@ -3222,11 +3222,11 @@ S(6) 1.438e-02 Anhydrite -0.00 -4.71 -4.71 CaSO4 Gypsum -0.05 -4.71 -4.67 CaSO4:2H2O - H2(g) -30.00 -33.29 -3.30 H2 + H2(g) -29.90 -33.20 -3.30 H2 H2O(g) -0.64 -0.00 0.64 H2O - H2S(g) -98.98 -100.35 -1.38 H2S - O2(g) -11.85 -14.92 -3.07 O2 - Sulfur -74.45 -70.36 4.09 S + H2S(g) -98.60 -99.98 -1.38 H2S + O2(g) -12.03 -15.11 -3.07 O2 + Sulfur -74.17 -70.07 4.09 S Reaction step 40. @@ -3240,7 +3240,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.854e-01 +Anhydrite -0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.854e-01 Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3253,7 +3253,7 @@ Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.631 Charge balance - pe = 8.254 Adjusted to redox equilibrium + pe = 8.256 Adjusted to redox equilibrium Specific Conductance (uS/cm, 64 oC) = 3727 Density (g/cm3) = 0.98306 Activity of water = 1.000 @@ -3263,9 +3263,9 @@ Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 64.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.302e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.756456e+01 @@ -3282,14 +3282,14 @@ Ca 1.408e-02 CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 (0) CaHSO4+ 1.628e-08 1.349e-08 -7.788 -7.870 -0.082 (0) CaOH+ 3.744e-09 3.102e-09 -8.427 -8.508 -0.082 (0) -H(0) 1.693e-33 - H2 8.464e-34 8.534e-34 -33.072 -33.069 0.004 (0) -O(0) 1.532e-15 - O2 7.658e-16 7.722e-16 -15.116 -15.112 0.004 (0) +H(0) 1.676e-33 + H2 8.380e-34 8.450e-34 -33.077 -33.073 0.004 (0) +O(0) 1.562e-15 + O2 7.811e-16 7.876e-16 -15.107 -15.104 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.439 -99.525 -0.085 (0) - H2S 0.000e+00 0.000e+00 -99.559 -99.556 0.004 (0) - S-2 0.000e+00 0.000e+00 -104.469 -104.786 -0.316 (0) + HS- 0.000e+00 0.000e+00 -99.457 -99.542 -0.085 (0) + H2S 0.000e+00 0.000e+00 -99.576 -99.573 0.004 (0) + S-2 0.000e+00 0.000e+00 -104.487 -104.803 -0.316 (0) S(6) 1.408e-02 SO4-2 8.941e-03 4.301e-03 -2.049 -2.366 -0.318 11.84 CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 (0) @@ -3300,13 +3300,13 @@ S(6) 1.408e-02 Phase SI log IAP log K(337 K, 1 atm) - Anhydrite 0.00 -4.73 -4.73 CaSO4 + Anhydrite -0.00 -4.73 -4.73 CaSO4 Gypsum -0.06 -4.73 -4.67 CaSO4:2H2O H2(g) -29.77 -33.07 -3.30 H2 H2O(g) -0.62 -0.00 0.62 H2O - H2S(g) -98.17 -99.56 -1.38 H2S - O2(g) -12.04 -15.11 -3.08 O2 - Sulfur -73.86 -69.79 4.08 S + H2S(g) -98.19 -99.57 -1.38 H2S + O2(g) -12.03 -15.10 -3.08 O2 + Sulfur -73.88 -69.80 4.08 S Reaction step 41. @@ -3333,7 +3333,7 @@ Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.621 Charge balance - pe = 8.199 Adjusted to redox equilibrium + pe = 8.202 Adjusted to redox equilibrium Specific Conductance (uS/cm, 65 oC) = 3714 Density (g/cm3) = 0.98249 Activity of water = 1.000 @@ -3343,9 +3343,9 @@ Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 65.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.266e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.756333e+01 @@ -3362,14 +3362,14 @@ Ca 1.378e-02 CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 (0) CaHSO4+ 1.656e-08 1.373e-08 -7.781 -7.862 -0.081 (0) CaOH+ 3.600e-09 2.986e-09 -8.444 -8.525 -0.081 (0) -H(0) 2.265e-33 - H2 1.132e-33 1.142e-33 -32.946 -32.943 0.004 (0) -O(0) 1.528e-15 - O2 7.641e-16 7.703e-16 -15.117 -15.113 0.004 (0) +H(0) 2.234e-33 + H2 1.117e-33 1.126e-33 -32.952 -32.949 0.004 (0) +O(0) 1.571e-15 + O2 7.855e-16 7.919e-16 -15.105 -15.101 0.004 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.034 -99.118 -0.085 (0) - H2S 0.000e+00 0.000e+00 -99.148 -99.144 0.004 (0) - S-2 0.000e+00 0.000e+00 -104.051 -104.366 -0.315 (0) + HS- 0.000e+00 0.000e+00 -99.058 -99.142 -0.085 (0) + H2S 0.000e+00 0.000e+00 -99.172 -99.169 0.004 (0) + S-2 0.000e+00 0.000e+00 -104.075 -104.390 -0.315 (0) S(6) 1.378e-02 SO4-2 8.767e-03 4.234e-03 -2.057 -2.373 -0.316 11.63 CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 (0) @@ -3382,11 +3382,11 @@ S(6) 1.378e-02 Anhydrite -0.00 -4.74 -4.74 CaSO4 Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O - H2(g) -29.64 -32.94 -3.30 H2 + H2(g) -29.65 -32.95 -3.30 H2 H2O(g) -0.60 -0.00 0.60 H2O - H2S(g) -97.75 -99.14 -1.39 H2S - O2(g) -12.04 -15.11 -3.08 O2 - Sulfur -73.56 -69.50 4.06 S + H2S(g) -97.78 -99.17 -1.39 H2S + O2(g) -12.02 -15.10 -3.08 O2 + Sulfur -73.58 -69.52 4.06 S Reaction step 42. @@ -3413,7 +3413,7 @@ Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.612 Charge balance - pe = 8.193 Adjusted to redox equilibrium + pe = 8.147 Adjusted to redox equilibrium Specific Conductance (uS/cm, 66 oC) = 3699 Density (g/cm3) = 0.98190 Activity of water = 1.000 @@ -3423,9 +3423,9 @@ Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 66.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.231e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.756211e+01 @@ -3442,14 +3442,14 @@ Ca 1.349e-02 CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 (0) CaHSO4+ 1.683e-08 1.397e-08 -7.774 -7.855 -0.081 (0) CaOH+ 3.462e-09 2.874e-09 -8.461 -8.541 -0.081 (0) -H(0) 2.415e-33 - H2 1.208e-33 1.217e-33 -32.918 -32.915 0.003 (0) -O(0) 2.392e-15 - O2 1.196e-15 1.205e-15 -14.922 -14.919 0.003 (0) +H(0) 2.979e-33 + H2 1.490e-33 1.501e-33 -32.827 -32.823 0.003 (0) +O(0) 1.572e-15 + O2 7.859e-16 7.921e-16 -15.105 -15.101 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.021 -99.106 -0.084 (0) - H2S 0.000e+00 0.000e+00 -99.130 -99.127 0.003 (0) - S-2 0.000e+00 0.000e+00 -104.027 -104.340 -0.313 (0) + HS- 0.000e+00 0.000e+00 -98.657 -98.741 -0.084 (0) + H2S 0.000e+00 0.000e+00 -98.766 -98.762 0.003 (0) + S-2 0.000e+00 0.000e+00 -103.662 -103.975 -0.313 (0) S(6) 1.349e-02 SO4-2 8.594e-03 4.167e-03 -2.066 -2.380 -0.314 11.42 CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 (0) @@ -3462,11 +3462,11 @@ S(6) 1.349e-02 Anhydrite 0.00 -4.75 -4.75 CaSO4 Gypsum -0.08 -4.75 -4.68 CaSO4:2H2O - H2(g) -29.61 -32.91 -3.31 H2 + H2(g) -29.52 -32.82 -3.31 H2 H2O(g) -0.58 -0.00 0.58 H2O - H2S(g) -97.72 -99.13 -1.40 H2S - O2(g) -11.84 -14.92 -3.08 O2 - Sulfur -73.56 -69.52 4.04 S + H2S(g) -97.36 -98.76 -1.40 H2S + O2(g) -12.02 -15.10 -3.08 O2 + Sulfur -73.28 -69.24 4.04 S Reaction step 43. @@ -3493,7 +3493,7 @@ Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.602 Charge balance - pe = 8.093 Adjusted to redox equilibrium + pe = 8.092 Adjusted to redox equilibrium Specific Conductance (uS/cm, 67 oC) = 3683 Density (g/cm3) = 0.98131 Activity of water = 1.000 @@ -3503,9 +3503,9 @@ Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 67.00 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.196e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.756089e+01 @@ -3522,16 +3522,16 @@ Ca 1.319e-02 CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 (0) CaHSO4+ 1.709e-08 1.420e-08 -7.767 -7.848 -0.080 (0) CaOH+ 3.329e-09 2.766e-09 -8.478 -8.558 -0.080 (0) -H(0) 3.969e-33 - H2 1.985e-33 2.000e-33 -32.702 -32.699 0.003 (0) -O(0) 1.570e-15 - O2 7.852e-16 7.913e-16 -15.105 -15.102 0.003 (0) +H(0) 3.977e-33 + H2 1.988e-33 2.004e-33 -32.701 -32.698 0.003 (0) +O(0) 1.565e-15 + O2 7.823e-16 7.883e-16 -15.107 -15.103 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.257 -98.341 -0.084 (0) - H2S 0.000e+00 0.000e+00 -98.361 -98.357 0.003 (0) - S-2 0.000e+00 0.000e+00 -103.250 -103.561 -0.311 (0) + HS- 0.000e+00 0.000e+00 -98.254 -98.337 -0.084 (0) + H2S 0.000e+00 0.000e+00 -98.357 -98.354 0.003 (0) + S-2 0.000e+00 0.000e+00 -103.247 -103.558 -0.311 (0) S(6) 1.319e-02 - SO4-2 8.422e-03 4.101e-03 -2.075 -2.387 -0.313 11.19 + SO4-2 8.422e-03 4.101e-03 -2.075 -2.387 -0.313 11.20 CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 (0) HSO4- 3.412e-07 2.835e-07 -6.467 -6.547 -0.080 (0) CaHSO4+ 1.709e-08 1.420e-08 -7.767 -7.848 -0.080 (0) @@ -3544,7 +3544,7 @@ S(6) 1.319e-02 Gypsum -0.09 -4.77 -4.68 CaSO4:2H2O H2(g) -29.39 -32.70 -3.31 H2 H2O(g) -0.56 -0.00 0.56 H2O - H2S(g) -96.95 -98.36 -1.41 H2S + H2S(g) -96.94 -98.35 -1.41 H2S O2(g) -12.02 -15.10 -3.08 O2 Sulfur -72.99 -68.97 4.02 S @@ -3560,7 +3560,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.78 -4.78 1.000e+00 1.987e+00 9.866e-01 +Anhydrite -0.00 -4.78 -4.78 1.000e+00 1.987e+00 9.866e-01 Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3583,9 +3583,9 @@ Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 68.00 - Electrical balance (eq) = -1.073e-10 + Electrical balance (eq) = -1.160e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.755969e+01 @@ -3602,16 +3602,16 @@ Ca 1.290e-02 CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 (0) CaHSO4+ 1.735e-08 1.443e-08 -7.761 -7.841 -0.080 (0) CaOH+ 3.201e-09 2.663e-09 -8.495 -8.575 -0.080 (0) -H(0) 5.299e-33 - H2 2.650e-33 2.670e-33 -32.577 -32.574 0.003 (0) -O(0) 1.558e-15 - O2 7.788e-16 7.847e-16 -15.109 -15.105 0.003 (0) +H(0) 5.295e-33 + H2 2.648e-33 2.668e-33 -32.577 -32.574 0.003 (0) +O(0) 1.560e-15 + O2 7.800e-16 7.859e-16 -15.108 -15.105 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.854 -97.937 -0.083 (0) - H2S 0.000e+00 0.000e+00 -97.952 -97.948 0.003 (0) - S-2 0.000e+00 0.000e+00 -102.834 -103.144 -0.309 (0) + HS- 0.000e+00 0.000e+00 -97.855 -97.938 -0.083 (0) + H2S 0.000e+00 0.000e+00 -97.953 -97.950 0.003 (0) + S-2 0.000e+00 0.000e+00 -102.836 -103.145 -0.309 (0) S(6) 1.290e-02 - SO4-2 8.252e-03 4.034e-03 -2.083 -2.394 -0.311 10.96 + SO4-2 8.252e-03 4.034e-03 -2.083 -2.394 -0.311 10.97 CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 (0) HSO4- 3.522e-07 2.929e-07 -6.453 -6.533 -0.080 (0) CaHSO4+ 1.735e-08 1.443e-08 -7.761 -7.841 -0.080 (0) @@ -3620,12 +3620,12 @@ S(6) 1.290e-02 Phase SI log IAP log K(341 K, 1 atm) - Anhydrite 0.00 -4.78 -4.78 CaSO4 + Anhydrite -0.00 -4.78 -4.78 CaSO4 Gypsum -0.10 -4.78 -4.69 CaSO4:2H2O H2(g) -29.26 -32.57 -3.31 H2 H2O(g) -0.54 -0.00 0.54 H2O H2S(g) -96.53 -97.95 -1.42 H2S - O2(g) -12.02 -15.11 -3.08 O2 + O2(g) -12.02 -15.10 -3.08 O2 Sulfur -72.69 -68.69 4.00 S @@ -3640,7 +3640,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.987e+00 9.869e-01 +Anhydrite -0.00 -4.80 -4.80 1.000e+00 1.987e+00 9.869e-01 Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3653,7 +3653,7 @@ Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.584 Charge balance - pe = 7.983 Adjusted to redox equilibrium + pe = 7.984 Adjusted to redox equilibrium Specific Conductance (uS/cm, 69 oC) = 3646 Density (g/cm3) = 0.98012 Activity of water = 1.000 @@ -3663,9 +3663,9 @@ Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 69.00 - Electrical balance (eq) = -1.068e-10 + Electrical balance (eq) = -1.127e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.755849e+01 @@ -3682,14 +3682,14 @@ Ca 1.261e-02 CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 (0) CaHSO4+ 1.760e-08 1.466e-08 -7.754 -7.834 -0.080 (0) CaOH+ 3.078e-09 2.563e-09 -8.512 -8.591 -0.080 (0) -H(0) 7.047e-33 - H2 3.524e-33 3.550e-33 -32.453 -32.450 0.003 (0) -O(0) 1.552e-15 - O2 7.759e-16 7.817e-16 -15.110 -15.107 0.003 (0) +H(0) 7.014e-33 + H2 3.507e-33 3.533e-33 -32.455 -32.452 0.003 (0) +O(0) 1.566e-15 + O2 7.832e-16 7.891e-16 -15.106 -15.103 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.456 -97.539 -0.083 (0) - H2S 0.000e+00 0.000e+00 -97.549 -97.546 0.003 (0) - S-2 0.000e+00 0.000e+00 -102.425 -102.733 -0.308 (0) + HS- 0.000e+00 0.000e+00 -97.465 -97.547 -0.083 (0) + H2S 0.000e+00 0.000e+00 -97.557 -97.554 0.003 (0) + S-2 0.000e+00 0.000e+00 -102.433 -102.741 -0.308 (0) S(6) 1.261e-02 SO4-2 8.083e-03 3.968e-03 -2.092 -2.401 -0.309 10.73 CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 (0) @@ -3700,13 +3700,13 @@ S(6) 1.261e-02 Phase SI log IAP log K(342 K, 1 atm) - Anhydrite 0.00 -4.80 -4.80 CaSO4 + Anhydrite -0.00 -4.80 -4.80 CaSO4 Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O - H2(g) -29.13 -32.45 -3.32 H2 + H2(g) -29.14 -32.45 -3.32 H2 H2O(g) -0.52 -0.00 0.52 H2O - H2S(g) -96.12 -97.55 -1.43 H2S - O2(g) -12.02 -15.11 -3.09 O2 - Sulfur -72.40 -68.41 3.99 S + H2S(g) -96.13 -97.55 -1.43 H2S + O2(g) -12.02 -15.10 -3.09 O2 + Sulfur -72.40 -68.42 3.99 S Reaction step 46. @@ -3720,7 +3720,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.81 -4.81 1.000e+00 1.987e+00 9.872e-01 +Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.987e+00 9.872e-01 Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3733,7 +3733,7 @@ Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.574 Charge balance - pe = 7.931 Adjusted to redox equilibrium + pe = 7.930 Adjusted to redox equilibrium Specific Conductance (uS/cm, 70 oC) = 3626 Density (g/cm3) = 0.97951 Activity of water = 1.000 @@ -3743,9 +3743,9 @@ Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 70.00 - Electrical balance (eq) = -1.062e-10 + Electrical balance (eq) = -1.099e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.755730e+01 @@ -3762,14 +3762,14 @@ Ca 1.233e-02 CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 (0) CaHSO4+ 1.785e-08 1.488e-08 -7.748 -7.827 -0.079 (0) CaOH+ 2.959e-09 2.467e-09 -8.529 -8.608 -0.079 (0) -H(0) 9.299e-33 - H2 4.649e-33 4.683e-33 -32.333 -32.329 0.003 (0) -O(0) 1.565e-15 - O2 7.826e-16 7.884e-16 -15.106 -15.103 0.003 (0) +H(0) 9.314e-33 + H2 4.657e-33 4.691e-33 -32.332 -32.329 0.003 (0) +O(0) 1.560e-15 + O2 7.801e-16 7.858e-16 -15.108 -15.105 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.073 -97.155 -0.082 (0) - H2S 0.000e+00 0.000e+00 -97.159 -97.156 0.003 (0) - S-2 0.000e+00 0.000e+00 -102.029 -102.335 -0.306 (0) + HS- 0.000e+00 0.000e+00 -97.070 -97.152 -0.082 (0) + H2S 0.000e+00 0.000e+00 -97.157 -97.153 0.003 (0) + S-2 0.000e+00 0.000e+00 -102.027 -102.332 -0.306 (0) S(6) 1.233e-02 SO4-2 7.916e-03 3.902e-03 -2.102 -2.409 -0.307 10.48 CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 (0) @@ -3780,13 +3780,13 @@ S(6) 1.233e-02 Phase SI log IAP log K(343 K, 1 atm) - Anhydrite -0.00 -4.81 -4.81 CaSO4 + Anhydrite 0.00 -4.81 -4.81 CaSO4 Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O H2(g) -29.01 -32.33 -3.32 H2 H2O(g) -0.50 -0.00 0.50 H2O - H2S(g) -95.72 -97.16 -1.44 H2S - O2(g) -12.01 -15.10 -3.09 O2 - Sulfur -72.11 -68.15 3.97 S + H2S(g) -95.72 -97.15 -1.44 H2S + O2(g) -12.02 -15.10 -3.09 O2 + Sulfur -72.11 -68.14 3.97 S Reaction step 47. @@ -3800,7 +3800,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.875e-01 +Anhydrite -0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.875e-01 Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3813,7 +3813,7 @@ Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.565 Charge balance - pe = 7.877 Adjusted to redox equilibrium + pe = 7.878 Adjusted to redox equilibrium Specific Conductance (uS/cm, 71 oC) = 3605 Density (g/cm3) = 0.97890 Activity of water = 1.000 @@ -3823,9 +3823,9 @@ Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 71.00 - Electrical balance (eq) = -1.058e-10 + Electrical balance (eq) = -1.088e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.755613e+01 @@ -3842,14 +3842,14 @@ Ca 1.204e-02 CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 (0) CaHSO4+ 1.809e-08 1.510e-08 -7.742 -7.821 -0.079 (0) CaOH+ 2.846e-09 2.375e-09 -8.546 -8.624 -0.079 (0) -H(0) 1.233e-32 - H2 6.166e-33 6.210e-33 -32.210 -32.207 0.003 (0) -O(0) 1.558e-15 - O2 7.788e-16 7.844e-16 -15.109 -15.105 0.003 (0) +H(0) 1.224e-32 + H2 6.122e-33 6.166e-33 -32.213 -32.210 0.003 (0) +O(0) 1.580e-15 + O2 7.900e-16 7.956e-16 -15.102 -15.099 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.680 -96.761 -0.082 (0) - H2S 0.000e+00 0.000e+00 -96.760 -96.757 0.003 (0) - S-2 0.000e+00 0.000e+00 -101.624 -101.928 -0.304 (0) + HS- 0.000e+00 0.000e+00 -96.692 -96.774 -0.082 (0) + H2S 0.000e+00 0.000e+00 -96.773 -96.770 0.003 (0) + S-2 0.000e+00 0.000e+00 -101.637 -101.941 -0.304 (0) S(6) 1.204e-02 SO4-2 7.750e-03 3.837e-03 -2.111 -2.416 -0.305 10.23 CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 (0) @@ -3860,13 +3860,13 @@ S(6) 1.204e-02 Phase SI log IAP log K(344 K, 1 atm) - Anhydrite 0.00 -4.83 -4.83 CaSO4 + Anhydrite -0.00 -4.83 -4.83 CaSO4 Gypsum -0.13 -4.83 -4.70 CaSO4:2H2O - H2(g) -28.88 -32.21 -3.32 H2 + H2(g) -28.89 -32.21 -3.32 H2 H2O(g) -0.48 -0.00 0.48 H2O - H2S(g) -95.31 -96.76 -1.44 H2S - O2(g) -12.01 -15.11 -3.09 O2 - Sulfur -71.82 -67.87 3.95 S + H2S(g) -95.32 -96.77 -1.44 H2S + O2(g) -12.01 -15.10 -3.09 O2 + Sulfur -71.83 -67.88 3.95 S Reaction step 48. @@ -3893,7 +3893,7 @@ Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.556 Charge balance - pe = 7.824 Adjusted to redox equilibrium + pe = 7.829 Adjusted to redox equilibrium Specific Conductance (uS/cm, 72 oC) = 3583 Density (g/cm3) = 0.97829 Activity of water = 1.000 @@ -3903,9 +3903,9 @@ Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 72.00 - Electrical balance (eq) = -1.056e-10 + Electrical balance (eq) = -1.086e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.755497e+01 @@ -3922,14 +3922,14 @@ Ca 1.176e-02 CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 (0) CaHSO4+ 1.833e-08 1.531e-08 -7.737 -7.815 -0.078 (0) CaOH+ 2.736e-09 2.286e-09 -8.563 -8.641 -0.078 (0) -H(0) 1.626e-32 - H2 8.130e-33 8.187e-33 -32.090 -32.087 0.003 (0) -O(0) 1.563e-15 - O2 7.816e-16 7.871e-16 -15.107 -15.104 0.003 (0) +H(0) 1.588e-32 + H2 7.938e-33 7.994e-33 -32.100 -32.097 0.003 (0) +O(0) 1.640e-15 + O2 8.198e-16 8.256e-16 -15.086 -15.083 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.296 -96.377 -0.081 (0) - H2S 0.000e+00 0.000e+00 -96.371 -96.368 0.003 (0) - S-2 0.000e+00 0.000e+00 -101.229 -101.531 -0.302 (0) + HS- 0.000e+00 0.000e+00 -96.338 -96.419 -0.081 (0) + H2S 0.000e+00 0.000e+00 -96.413 -96.410 0.003 (0) + S-2 0.000e+00 0.000e+00 -101.270 -101.573 -0.302 (0) S(6) 1.176e-02 SO4-2 7.585e-03 3.772e-03 -2.120 -2.423 -0.303 9.97 CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 (0) @@ -3942,11 +3942,11 @@ S(6) 1.176e-02 Anhydrite -0.00 -4.84 -4.84 CaSO4 Gypsum -0.14 -4.84 -4.70 CaSO4:2H2O - H2(g) -28.76 -32.09 -3.33 H2 + H2(g) -28.77 -32.10 -3.33 H2 H2O(g) -0.46 -0.00 0.46 H2O - H2S(g) -94.91 -96.37 -1.45 H2S - O2(g) -12.01 -15.10 -3.09 O2 - Sulfur -71.54 -67.61 3.93 S + H2S(g) -94.96 -96.41 -1.45 H2S + O2(g) -11.99 -15.08 -3.09 O2 + Sulfur -71.57 -67.64 3.93 S Reaction step 49. @@ -3960,7 +3960,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.86 -4.86 1.000e+00 1.988e+00 9.881e-01 +Anhydrite 0.00 -4.86 -4.86 1.000e+00 1.988e+00 9.881e-01 Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3973,7 +3973,7 @@ Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.547 Charge balance - pe = 7.769 Adjusted to redox equilibrium + pe = 7.786 Adjusted to redox equilibrium Specific Conductance (uS/cm, 73 oC) = 3559 Density (g/cm3) = 0.97767 Activity of water = 1.000 @@ -3983,9 +3983,9 @@ Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 73.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.084e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.755382e+01 @@ -4002,14 +4002,14 @@ Ca 1.149e-02 CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 (0) CaHSO4+ 1.856e-08 1.552e-08 -7.731 -7.809 -0.078 (0) CaOH+ 2.631e-09 2.200e-09 -8.580 -8.658 -0.078 (0) -H(0) 2.166e-32 - H2 1.083e-32 1.090e-32 -31.965 -31.962 0.003 (0) -O(0) 1.532e-15 - O2 7.660e-16 7.713e-16 -15.116 -15.113 0.003 (0) +H(0) 2.010e-32 + H2 1.005e-32 1.012e-32 -31.998 -31.995 0.003 (0) +O(0) 1.780e-15 + O2 8.900e-16 8.961e-16 -15.051 -15.048 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.895 -95.975 -0.081 (0) - H2S 0.000e+00 0.000e+00 -95.964 -95.961 0.003 (0) - S-2 0.000e+00 0.000e+00 -100.815 -101.116 -0.300 (0) + HS- 0.000e+00 0.000e+00 -96.025 -96.105 -0.081 (0) + H2S 0.000e+00 0.000e+00 -96.094 -96.091 0.003 (0) + S-2 0.000e+00 0.000e+00 -100.946 -101.246 -0.300 (0) S(6) 1.149e-02 SO4-2 7.423e-03 3.707e-03 -2.129 -2.431 -0.302 9.70 CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 (0) @@ -4020,13 +4020,13 @@ S(6) 1.149e-02 Phase SI log IAP log K(346 K, 1 atm) - Anhydrite -0.00 -4.86 -4.86 CaSO4 + Anhydrite 0.00 -4.86 -4.86 CaSO4 Gypsum -0.15 -4.86 -4.71 CaSO4:2H2O - H2(g) -28.63 -31.96 -3.33 H2 + H2(g) -28.67 -31.99 -3.33 H2 H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -94.50 -95.96 -1.46 H2S - O2(g) -12.02 -15.11 -3.09 O2 - Sulfur -71.24 -67.33 3.92 S + H2S(g) -94.63 -96.09 -1.46 H2S + O2(g) -11.95 -15.05 -3.09 O2 + Sulfur -71.34 -67.42 3.92 S Reaction step 50. @@ -4053,7 +4053,7 @@ Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.539 Charge balance - pe = 7.717 Adjusted to redox equilibrium + pe = 7.757 Adjusted to redox equilibrium Specific Conductance (uS/cm, 74 oC) = 3535 Density (g/cm3) = 0.97704 Activity of water = 1.000 @@ -4065,7 +4065,7 @@ Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 Temperature (deg C) = 74.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 16 Total H = 1.150124e+02 Total O = 5.755268e+01 @@ -4082,16 +4082,16 @@ Ca 1.121e-02 CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 (0) CaHSO4+ 1.878e-08 1.572e-08 -7.726 -7.803 -0.077 (0) CaOH+ 2.530e-09 2.118e-09 -8.597 -8.674 -0.077 (0) -H(0) 2.850e-32 - H2 1.425e-32 1.435e-32 -31.846 -31.843 0.003 (0) -O(0) 1.534e-15 - O2 7.669e-16 7.721e-16 -15.115 -15.112 0.003 (0) +H(0) 2.373e-32 + H2 1.186e-32 1.194e-32 -31.926 -31.923 0.003 (0) +O(0) 2.214e-15 + O2 1.107e-15 1.114e-15 -14.956 -14.953 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.514 -95.594 -0.080 (0) - H2S 0.000e+00 0.000e+00 -95.577 -95.574 0.003 (0) - S-2 0.000e+00 0.000e+00 -100.423 -100.721 -0.299 (0) + HS- 0.000e+00 0.000e+00 -95.833 -95.912 -0.080 (0) + H2S 0.000e+00 0.000e+00 -95.896 -95.893 0.003 (0) + S-2 0.000e+00 0.000e+00 -100.741 -101.040 -0.299 (0) S(6) 1.121e-02 - SO4-2 7.262e-03 3.642e-03 -2.139 -2.439 -0.300 9.42 + SO4-2 7.262e-03 3.642e-03 -2.139 -2.439 -0.300 9.43 CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 (0) HSO4- 4.230e-07 3.541e-07 -6.374 -6.451 -0.077 (0) CaHSO4+ 1.878e-08 1.572e-08 -7.726 -7.803 -0.077 (0) @@ -4102,11 +4102,11 @@ S(6) 1.121e-02 Anhydrite 0.00 -4.87 -4.87 CaSO4 Gypsum -0.16 -4.87 -4.71 CaSO4:2H2O - H2(g) -28.51 -31.84 -3.33 H2 + H2(g) -28.59 -31.92 -3.33 H2 H2O(g) -0.42 -0.00 0.42 H2O - H2S(g) -94.10 -95.57 -1.47 H2S - O2(g) -12.02 -15.11 -3.10 O2 - Sulfur -70.96 -67.06 3.90 S + H2S(g) -94.42 -95.89 -1.47 H2S + O2(g) -11.86 -14.95 -3.10 O2 + Sulfur -71.20 -67.30 3.90 S Reaction step 51. @@ -4133,7 +4133,7 @@ Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.530 Charge balance - pe = 7.664 Adjusted to redox equilibrium + pe = 7.688 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 3509 Density (g/cm3) = 0.97641 Activity of water = 1.000 @@ -4143,9 +4143,9 @@ Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 75.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.020e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 13 Total H = 1.150124e+02 Total O = 5.755156e+01 @@ -4162,14 +4162,14 @@ Ca 1.094e-02 CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 (0) CaHSO4+ 1.900e-08 1.592e-08 -7.721 -7.798 -0.077 (0) CaOH+ 2.432e-09 2.039e-09 -8.614 -8.691 -0.077 (0) -H(0) 3.755e-32 - H2 1.878e-32 1.890e-32 -31.726 -31.724 0.003 (0) -O(0) 1.527e-15 - O2 7.635e-16 7.685e-16 -15.117 -15.114 0.003 (0) +H(0) 3.364e-32 + H2 1.682e-32 1.693e-32 -31.774 -31.771 0.003 (0) +O(0) 1.903e-15 + O2 9.516e-16 9.578e-16 -15.022 -15.019 0.003 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.131 -95.210 -0.079 (0) - H2S 0.000e+00 0.000e+00 -95.188 -95.185 0.003 (0) - S-2 0.000e+00 0.000e+00 -100.028 -100.324 -0.297 (0) + HS- 0.000e+00 0.000e+00 -95.322 -95.401 -0.079 (0) + H2S 0.000e+00 0.000e+00 -95.379 -95.376 0.003 (0) + S-2 0.000e+00 0.000e+00 -100.219 -100.516 -0.297 (0) S(6) 1.094e-02 SO4-2 7.103e-03 3.579e-03 -2.149 -2.446 -0.298 9.14 CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 (0) @@ -4182,11 +4182,11 @@ S(6) 1.094e-02 Anhydrite -0.00 -4.89 -4.89 CaSO4 Gypsum -0.17 -4.89 -4.72 CaSO4:2H2O - H2(g) -28.39 -31.72 -3.34 H2 + H2(g) -28.44 -31.77 -3.34 H2 H2O(g) -0.40 -0.00 0.40 H2O - H2S(g) -93.71 -95.18 -1.48 H2S - O2(g) -12.02 -15.11 -3.10 O2 - Sulfur -70.68 -66.80 3.88 S + H2S(g) -93.90 -95.38 -1.48 H2S + O2(g) -11.92 -15.02 -3.10 O2 + Sulfur -70.82 -66.94 3.88 S ------------------ diff --git a/ex2.sel b/ex2.sel index 56fbdda4..29bc4785 100644 --- a/ex2.sel +++ b/ex2.sel @@ -1,53 +1,53 @@ sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06676 10.6858 25.000 -0.2197 0.0000 - 1 react 1 -99 0 2 7.05329 10.6167 26.000 -0.2157 0.0000 - 1 react 1 -99 0 3 7.03993 10.5472 27.000 -0.2115 0.0000 - 1 react 1 -99 0 4 7.02667 10.4794 28.000 -0.2071 0.0000 - 1 react 1 -99 0 5 7.01353 10.4117 29.000 -0.2025 -0.0000 - 1 react 1 -99 0 6 7.00051 10.3533 30.000 -0.1977 0.0000 - 1 react 1 -99 0 7 6.9876 10.2767 31.000 -0.1928 0.0000 - 1 react 1 -99 0 8 6.97482 10.2106 32.000 -0.1877 -0.0000 - 1 react 1 -99 0 9 6.96217 10.1506 33.000 -0.1824 0.0000 - 1 react 1 -99 0 10 6.94965 10.0794 34.000 -0.1769 0.0000 - 1 react 1 -99 0 11 6.93726 10.0126 35.000 -0.1713 -0.0000 - 1 react 1 -99 0 12 6.925 9.94892 36.000 -0.1655 -0.0000 - 1 react 1 -99 0 13 6.91288 9.88309 37.000 -0.1595 -0.0000 - 1 react 1 -99 0 14 6.90089 9.81981 38.000 -0.1533 -0.0000 - 1 react 1 -99 0 15 6.88905 9.76882 39.000 -0.1470 0.0000 - 1 react 1 -99 0 16 6.87734 9.69217 40.000 -0.1406 0.0000 - 1 react 1 -99 0 17 6.86578 9.62821 41.000 -0.1340 -0.0000 - 1 react 1 -99 0 18 6.85435 9.56599 42.000 -0.1272 -0.0000 - 1 react 1 -99 0 19 6.84307 9.50402 43.000 -0.1203 0.0000 - 1 react 1 -99 0 20 6.83193 9.44218 44.000 -0.1132 0.0000 - 1 react 1 -99 0 21 6.82093 9.37811 45.000 -0.1060 0.0000 - 1 react 1 -99 0 22 6.81008 9.31601 46.000 -0.0986 0.0000 - 1 react 1 -99 0 23 6.79936 9.25508 47.000 -0.0911 -0.0000 - 1 react 1 -99 0 24 6.78879 9.19389 48.000 -0.0835 0.0000 - 1 react 1 -99 0 25 6.77836 9.1336 49.000 -0.0757 0.0000 - 1 react 1 -99 0 26 6.76807 9.07324 50.000 -0.0678 -0.0000 - 1 react 1 -99 0 27 6.75793 9.01074 51.000 -0.0597 -0.0000 - 1 react 1 -99 0 28 6.74792 8.95305 52.000 -0.0515 0.0000 - 1 react 1 -99 0 29 6.73806 8.89279 53.000 -0.0432 -0.0000 - 1 react 1 -99 0 30 6.72833 8.83282 54.000 -0.0347 -0.0000 - 1 react 1 -99 0 31 6.71874 8.95775 55.000 -0.0261 -0.0000 - 1 react 1 -99 0 32 6.7093 8.71757 56.000 -0.0174 0.0000 - 1 react 1 -99 0 33 6.69999 8.70702 57.000 -0.0085 -0.0000 - 1 react 1 -99 0 34 6.69076 8.58988 58.000 0.0000 -0.0004 - 1 react 1 -99 0 35 6.68054 8.53567 59.000 0.0000 -0.0095 - 1 react 1 -99 0 36 6.67043 8.47654 60.000 0.0000 -0.0187 - 1 react 1 -99 0 37 6.66041 8.42145 61.000 0.0000 -0.0280 - 1 react 1 -99 0 38 6.65049 8.36431 62.000 0.0000 -0.0375 - 1 react 1 -99 0 39 6.64066 8.35738 63.000 0.0000 -0.0471 - 1 react 1 -99 0 40 6.63093 8.25393 64.000 0.0000 -0.0567 - 1 react 1 -99 0 41 6.62129 8.19871 65.000 0.0000 -0.0665 - 1 react 1 -99 0 42 6.61175 8.19266 66.000 0.0000 -0.0764 - 1 react 1 -99 0 43 6.6023 8.09257 67.000 0.0000 -0.0864 - 1 react 1 -99 0 44 6.59294 8.03756 68.000 0.0000 -0.0966 - 1 react 1 -99 0 45 6.58367 7.98331 69.000 0.0000 -0.1068 - 1 react 1 -99 0 46 6.57449 7.93069 70.000 0.0000 -0.1171 - 1 react 1 -99 0 47 6.5654 7.87687 71.000 0.0000 -0.1276 - 1 react 1 -99 0 48 6.55641 7.82424 72.000 0.0000 -0.1381 - 1 react 1 -99 0 49 6.5475 7.76931 73.000 0.0000 -0.1488 - 1 react 1 -99 0 50 6.53867 7.71696 74.000 0.0000 -0.1595 - 1 react 1 -99 0 51 6.52994 7.66426 75.000 0.0000 -0.1704 + 1 react 1 -99 0 1 7.06676 10.6851 25.000 -0.2197 0.0000 + 1 react 1 -99 0 2 7.05329 10.6154 26.000 -0.2157 0.0000 + 1 react 1 -99 0 3 7.03993 10.5471 27.000 -0.2115 0.0000 + 1 react 1 -99 0 4 7.02667 10.4783 28.000 -0.2071 0.0000 + 1 react 1 -99 0 5 7.01353 10.4114 29.000 -0.2025 -0.0000 + 1 react 1 -99 0 6 7.00051 10.3436 30.000 -0.1977 -0.0000 + 1 react 1 -99 0 7 6.9876 10.2776 31.000 -0.1928 0.0000 + 1 react 1 -99 0 8 6.97482 10.2104 32.000 -0.1877 0.0000 + 1 react 1 -99 0 9 6.96217 10.144 33.000 -0.1824 0.0000 + 1 react 1 -99 0 10 6.94965 10.2612 34.000 -0.1769 0.0000 + 1 react 1 -99 0 11 6.93726 10.1958 35.000 -0.1713 0.0000 + 1 react 1 -99 0 12 6.925 9.9496 36.000 -0.1655 0.0000 + 1 react 1 -99 0 13 6.91288 9.90322 37.000 -0.1595 0.0000 + 1 react 1 -99 0 14 6.90089 9.81939 38.000 -0.1533 0.0000 + 1 react 1 -99 0 15 6.88905 9.75543 39.000 -0.1470 -0.0000 + 1 react 1 -99 0 16 6.87734 9.69136 40.000 -0.1406 0.0000 + 1 react 1 -99 0 17 6.86578 9.62869 41.000 -0.1340 0.0000 + 1 react 1 -99 0 18 6.85435 9.56473 42.000 -0.1272 -0.0000 + 1 react 1 -99 0 19 6.84307 9.50543 43.000 -0.1203 0.0000 + 1 react 1 -99 0 20 6.83193 9.44024 44.000 -0.1132 -0.0000 + 1 react 1 -99 0 21 6.82093 9.37907 45.000 -0.1060 -0.0000 + 1 react 1 -99 0 22 6.81008 9.31609 46.000 -0.0986 -0.0000 + 1 react 1 -99 0 23 6.79936 9.25732 47.000 -0.0911 -0.0000 + 1 react 1 -99 0 24 6.78879 9.19569 48.000 -0.0835 -0.0000 + 1 react 1 -99 0 25 6.77836 9.13296 49.000 -0.0757 0.0000 + 1 react 1 -99 0 26 6.76807 9.25555 50.000 -0.0678 0.0000 + 1 react 1 -99 0 27 6.75793 9.01324 51.000 -0.0597 -0.0000 + 1 react 1 -99 0 28 6.74792 8.9526 52.000 -0.0515 0.0000 + 1 react 1 -99 0 29 6.73806 9.07595 53.000 -0.0432 -0.0000 + 1 react 1 -99 0 30 6.72833 8.83205 54.000 -0.0347 -0.0000 + 1 react 1 -99 0 31 6.71874 8.77496 55.000 -0.0261 -0.0000 + 1 react 1 -99 0 32 6.7093 8.71426 56.000 -0.0174 -0.0000 + 1 react 1 -99 0 33 6.69999 8.65853 57.000 -0.0085 -0.0000 + 1 react 1 -99 0 34 6.69076 8.59114 58.000 0.0000 -0.0004 + 1 react 1 -99 0 35 6.68054 8.53585 59.000 0.0000 -0.0095 + 1 react 1 -99 0 36 6.67043 8.47817 60.000 0.0000 -0.0187 + 1 react 1 -99 0 37 6.66041 8.42318 61.000 0.0000 -0.0280 + 1 react 1 -99 0 38 6.65049 8.36676 62.000 0.0000 -0.0375 + 1 react 1 -99 0 39 6.64066 8.31043 63.000 0.0000 -0.0471 + 1 react 1 -99 0 40 6.63093 8.25608 64.000 0.0000 -0.0567 + 1 react 1 -99 0 41 6.62129 8.20171 65.000 0.0000 -0.0665 + 1 react 1 -99 0 42 6.61175 8.14707 66.000 0.0000 -0.0764 + 1 react 1 -99 0 43 6.6023 8.09216 67.000 0.0000 -0.0864 + 1 react 1 -99 0 44 6.59294 8.03772 68.000 0.0000 -0.0966 + 1 react 1 -99 0 45 6.58367 7.98434 69.000 0.0000 -0.1068 + 1 react 1 -99 0 46 6.57449 7.93034 70.000 0.0000 -0.1171 + 1 react 1 -99 0 47 6.5654 7.87842 71.000 0.0000 -0.1276 + 1 react 1 -99 0 48 6.55641 7.82942 72.000 0.0000 -0.1381 + 1 react 1 -99 0 49 6.5475 7.78559 73.000 0.0000 -0.1488 + 1 react 1 -99 0 50 6.53867 7.75679 74.000 0.0000 -0.1595 + 1 react 1 -99 0 51 6.52994 7.68817 75.000 0.0000 -0.1704 diff --git a/ex20a.out b/ex20a.out index 04b22563..74b35b38 100644 --- a/ex20a.out +++ b/ex20a.out @@ -216,8 +216,8 @@ Calcite 2.54e-07 Isotope Ratio Ratio Input Units - R(D) 1.55760e-04 5.2204e-13 permil - R(18O) 2.00520e-03 -3.9447e-07 permil + R(D) 1.55760e-04 3.4803e-13 permil + R(18O) 2.00520e-03 -3.9446e-07 permil R(13C) 1.11802e-02 -0.00026756 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil R(18O) H2O(l) 2.00520e-03 -3.9135e-05 permil @@ -248,15 +248,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha D H2(aq)/H2O(l) 1 0 0 +Alpha D H2(aq)/H2O(l) 1 -3.6637e-12 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha D HCO3-/H2O(l) 1 2.258e-09 0 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha D HCO3-/H2O(l) 1 2.2582e-09 0 +Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.6396e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6405e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -4.2188e-12 0 -Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-12 0 +Alpha D CH4(aq)/H2O(l) 1 -3.9968e-12 0 +Alpha 13C 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 @@ -264,17 +264,17 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Elements Molality Moles - [13C] 2.218e-05 2.211e-05 - [18O] 1.114e-01 1.111e-01 C 1.984e-03 1.978e-03 Ca 3.097e-04 3.087e-04 D 1.734e-02 1.729e-02 Na 1.385e-03 1.380e-03 + [13C] 2.218e-05 2.211e-05 + [18O] 1.114e-01 1.111e-01 ----------------------------Description of solution---------------------------- pH = 8.199 Charge balance - pe = -2.783 Adjusted to redox equilibrium + pe = -2.782 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 2.300e-03 Mass of water (kg) = 9.968e-01 @@ -283,7 +283,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Temperature (deg C) = 25.00 Electrical balance (eq) = 1.660e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 41 + Iterations = 28 Total H = 1.109971e+02 Total O = 5.540110e+01 @@ -295,9 +295,9 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 (0) H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.106e-24 - CH4 3.104e-24 3.106e-24 -23.508 -23.508 0.000 (0) - CH3D 1.934e-27 1.935e-27 -26.714 -26.713 0.000 (0) +C(-4) 3.052e-24 + CH4 3.050e-24 3.052e-24 -23.516 -23.515 0.000 (0) + CH3D 1.900e-27 1.901e-27 -26.721 -26.721 0.000 (0) C(4) 1.984e-03 HCO3- 1.916e-03 1.818e-03 -2.718 -2.741 -0.023 (0) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) @@ -335,17 +335,17 @@ Ca 3.097e-04 CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) -D(0) 3.271e-18 - HD 3.270e-18 3.272e-18 -17.485 -17.485 0.000 (0) - D2 2.547e-22 2.548e-22 -21.594 -21.594 0.000 (0) +D(0) 3.256e-18 + HD 3.256e-18 3.258e-18 -17.487 -17.487 0.000 (0) + D2 2.536e-22 2.537e-22 -21.596 -21.596 0.000 (0) D(1) 1.734e-02 HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) -H(0) 2.100e-14 - H2 1.050e-14 1.050e-14 -13.979 -13.979 0.000 (0) - HD 3.270e-18 3.272e-18 -17.485 -17.485 0.000 (0) +H(0) 2.091e-14 + H2 1.045e-14 1.046e-14 -13.981 -13.981 0.000 (0) + HD 3.256e-18 3.258e-18 -17.487 -17.487 0.000 (0) Na 1.385e-03 Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) NaHCO3 1.341e-06 1.341e-06 -5.873 -5.872 0.000 (0) @@ -357,11 +357,11 @@ Na 1.385e-03 NaHC[18O]O2 2.688e-09 2.690e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.425 -64.425 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -66.822 -66.821 0.000 (0) -[13C](-4) 3.443e-26 - [13C]H4 3.441e-26 3.443e-26 -25.463 -25.463 0.000 (0) - [13C]H3D 2.144e-29 2.145e-29 -28.669 -28.669 0.000 (0) + O2 0.000e+00 0.000e+00 -64.421 -64.421 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -66.818 -66.818 0.000 (0) +[13C](-4) 3.383e-26 + [13C]H4 3.381e-26 3.383e-26 -25.471 -25.471 0.000 (0) + [13C]H3D 2.107e-29 2.108e-29 -28.676 -28.676 0.000 (0) [13C](4) 2.218e-05 H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) [13C]O2 2.879e-07 2.880e-07 -6.541 -6.541 0.000 (0) @@ -394,19 +394,19 @@ O(0) 0.000e+00 HCO[18O]O- 3.842e-06 3.645e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.645e-06 -5.415 -5.438 -0.023 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.822 -66.821 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -69.820 -69.820 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -66.818 -66.818 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -69.817 -69.816 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 - [13C]D4(g) -37.83 -40.69 -2.86 [13C]D4 - [13C]H2D2(g) -29.44 -33.08 -3.64 [13C]H2D2 - [13C]H3D(g) -25.81 -29.27 -3.46 [13C]H3D - [13C]H4(g) -22.60 -25.46 -2.86 [13C]H4 - [13C]HD3(g) -33.42 -36.89 -3.46 [13C]HD3 + [13C]D4(g) -37.84 -40.70 -2.86 [13C]D4 + [13C]H2D2(g) -29.45 -33.09 -3.64 [13C]H2D2 + [13C]H3D(g) -25.82 -29.28 -3.46 [13C]H3D + [13C]H4(g) -22.61 -25.47 -2.86 [13C]H4 + [13C]HD3(g) -33.43 -36.89 -3.46 [13C]HD3 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] [18O]2(g) -67.53 -69.82 -2.29 [18O]2 @@ -419,14 +419,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CD4(g) -35.88 -38.74 -2.86 CD4 - CH2D2(g) -27.48 -31.12 -3.64 CH2D2 - CH3D(g) -23.85 -27.32 -3.46 CH3D - CH4(g) -20.65 -23.51 -2.86 CH4 - CHD3(g) -31.47 -34.93 -3.46 CHD3 + CD4(g) -35.89 -38.75 -2.86 CD4 + CH2D2(g) -27.49 -31.13 -3.64 CH2D2 + CH3D(g) -23.86 -27.32 -3.46 CH3D + CH4(g) -20.66 -23.52 -2.86 CH4 + CHD3(g) -31.48 -34.94 -3.46 CHD3 CO2(g) -3.12 -4.59 -1.47 CO2 CO[18O](g) -5.50 -7.28 -1.79 CO[18O] - D2(g) -18.44 -21.59 -3.15 D2 + D2(g) -18.45 -21.60 -3.15 D2 D2[18O](g) -11.89 -10.31 1.58 D2[18O] D2O(g) -9.19 -7.62 1.58 D2O H2(g) -10.83 -13.98 -3.15 H2 diff --git a/ex20b.out b/ex20b.out index e64cba8e..a3c959d4 100644 --- a/ex20b.out +++ b/ex20b.out @@ -351,38 +351,38 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.7747e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -2.8312e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0991e-11 0 -----------------------------Solution composition------------------------------ Elements Molality Moles + C 3.912e-03 3.901e-03 + Ca 5.014e-04 5.000e-04 [13C] 4.280e-05 4.267e-05 [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.105e-01 - C 3.912e-03 3.901e-03 - Ca 5.014e-04 5.000e-04 ----------------------------Description of solution---------------------------- pH = 5.864 Charge balance - pe = 0.250 Adjusted to redox equilibrium + pe = 0.237 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 1.495e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.003e-03 Total CO2 (mol/kg) = 3.912e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.322e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -5.213e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540414e+01 @@ -394,8 +394,8 @@ Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 H3O+ 1.426e-06 1.369e-06 -5.846 -5.864 -0.018 (0) OH- 7.606e-09 7.283e-09 -8.119 -8.138 -0.019 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.991e-28 - CH4 8.991e-28 8.994e-28 -27.046 -27.046 0.000 (0) +C(-4) 1.139e-27 + CH4 1.139e-27 1.140e-27 -26.943 -26.943 0.000 (0) C(4) 3.912e-03 CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) @@ -418,13 +418,13 @@ Ca 5.014e-04 CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) -H(0) 8.423e-16 - H2 4.212e-16 4.213e-16 -15.376 -15.375 0.000 (0) +H(0) 8.937e-16 + H2 4.468e-16 4.470e-16 -15.350 -15.350 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.631 -61.631 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -64.030 -64.030 0.000 (0) -[13C](-4) 9.814e-30 - [13C]H4 9.814e-30 9.817e-30 -29.008 -29.008 0.000 (0) + O2 0.000e+00 0.000e+00 -61.682 -61.682 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.081 -64.081 0.000 (0) +[13C](-4) 1.244e-29 + [13C]H4 1.244e-29 1.244e-29 -28.905 -28.905 0.000 (0) [13C](4) 4.280e-05 [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) @@ -442,8 +442,8 @@ O(0) 0.000e+00 H[13C]O[18O]2- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]2O- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019 (0) -[14C](-4) 9.292e-40 - [14C]H4 9.292e-40 9.295e-40 -39.032 -39.032 0.000 (0) +[14C](-4) 1.177e-39 + [14C]H4 1.177e-39 1.178e-39 -38.929 -38.929 0.000 (0) [14C](4) 4.061e-15 [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-15 9.891e-16 -14.986 -15.005 -0.019 (0) @@ -469,22 +469,22 @@ O(0) 0.000e+00 HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -64.030 -64.030 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -67.031 -67.031 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.081 -64.081 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -67.083 -67.082 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.15 -29.01 -2.86 [13C]H4 + [13C]H4(g) -26.05 -28.91 -2.86 [13C]H4 [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.17 -39.03 -2.86 [14C]H4 + [14C]H4(g) -36.07 -38.93 -2.86 [14C]H4 [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.74 -67.03 -2.29 [18O]2 + [18O]2(g) -64.79 -67.08 -2.29 [18O]2 C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] @@ -498,14 +498,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.19 -27.05 -2.86 CH4 + CH4(g) -24.08 -26.94 -2.86 CH4 CO2(g) -1.07 -2.54 -1.47 CO2 CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.23 -15.38 -3.15 H2 + H2(g) -12.20 -15.35 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.74 -61.63 -2.89 O2 - O[18O](g) -61.44 -64.33 -2.89 O[18O] + O2(g) -58.79 -61.68 -2.89 O2 + O[18O](g) -61.49 -64.38 -2.89 O[18O] ------------------ @@ -607,12 +607,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2358e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2511e-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 -3.2818e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -3.133e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -620,25 +620,25 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Elements Molality Moles + C 4.408e-03 4.396e-03 + Ca 1.003e-03 1.000e-03 [13C] 4.835e-05 4.821e-05 [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.105e-01 - C 4.408e-03 4.396e-03 - Ca 1.003e-03 1.000e-03 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 11.770 Adjusted to redox equilibrium + pe = 11.785 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 2.970e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.006e-03 Total CO2 (mol/kg) = 4.408e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.338e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -1.322e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540564e+01 @@ -651,7 +651,7 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 1.821e-08 1.715e-08 -7.740 -7.766 -0.026 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.264 -122.263 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.381 -122.381 0.000 (0) C(4) 4.408e-03 CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) @@ -679,13 +679,13 @@ Ca 1.003e-03 CaHC[18O]O2+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.129e-09 2.131e-09 -8.672 -8.671 0.000 (0) CaCO2[18O] 1.158e-09 1.159e-09 -8.936 -8.936 0.000 (0) -H(0) 1.384e-39 - H2 6.920e-40 6.925e-40 -39.160 -39.160 0.000 (0) -O(0) 1.738e-14 - O2 8.653e-15 8.659e-15 -14.063 -14.063 0.000 (0) - O[18O] 3.453e-17 3.455e-17 -16.462 -16.462 0.000 (0) +H(0) 1.293e-39 + H2 6.466e-40 6.471e-40 -39.189 -39.189 0.000 (0) +O(0) 1.990e-14 + O2 9.910e-15 9.917e-15 -14.004 -14.004 0.000 (0) + O[18O] 3.954e-17 3.957e-17 -16.403 -16.403 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.225 -124.225 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.343 -124.343 0.000 (0) [13C](4) 4.835e-05 [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-05 2.028e-05 -4.667 -4.693 -0.026 (0) @@ -704,7 +704,7 @@ O(0) 1.738e-14 H[13C][18O]2O- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.303 -134.302 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.420 -134.420 0.000 (0) [14C](4) 4.061e-15 [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) @@ -728,23 +728,23 @@ O(0) 1.738e-14 HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) -[18O](0) 3.460e-17 - O[18O] 3.453e-17 3.455e-17 -16.462 -16.462 0.000 (0) - [18O]2 3.444e-20 3.447e-20 -19.463 -19.463 0.000 (0) +[18O](0) 3.962e-17 + O[18O] 3.954e-17 3.957e-17 -16.403 -16.403 0.000 (0) + [18O]2 3.945e-20 3.948e-20 -19.404 -19.404 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -121.36 -124.22 -2.86 [13C]H4 + [13C]H4(g) -121.48 -124.34 -2.86 [13C]H4 [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -131.44 -134.30 -2.86 [14C]H4 + [14C]H4(g) -131.56 -134.42 -2.86 [14C]H4 [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -17.17 -19.46 -2.29 [18O]2 + [18O]2(g) -17.11 -19.40 -2.29 [18O]2 C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] @@ -758,14 +758,14 @@ O(0) 1.738e-14 CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -119.40 -122.26 -2.86 CH4 + CH4(g) -119.52 -122.38 -2.86 CH4 CO2(g) -1.15 -2.62 -1.47 CO2 CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -36.01 -39.16 -3.15 H2 + H2(g) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.17 -14.06 -2.89 O2 - O[18O](g) -13.87 -16.76 -2.89 O[18O] + O2(g) -11.11 -14.00 -2.89 O2 + O[18O](g) -13.81 -16.70 -2.89 O[18O] ------------------ @@ -848,6 +848,7 @@ Calcite 0.00e+00 R(18O) H2O(l) 1.99517e-03 -5.0002 permil R(18O) OH- 1.92121e-03 -41.887 permil R(18O) H3O+ 2.04131e-03 18.007 permil + R(18O) O2(aq) 1.99517e-03 -5.0002 permil R(13C) CO2(aq) 1.09348e-02 -21.949 permil R(14C) CO2(aq) 8.19422e-13 69.685 pmc R(18O) CO2(aq) 2.07914e-03 36.873 permil @@ -857,8 +858,6 @@ Calcite 0.00e+00 R(18O) CO3-2 1.99517e-03 -5.0002 permil R(13C) CO3-2 1.10141e-02 -14.856 permil R(14C) CO3-2 8.31350e-13 70.7 pmc - R(13C) CH4(aq) 1.09348e-02 -21.949 permil - R(14C) CH4(aq) 8.19422e-13 69.685 pmc --------------------------------Isotope Alphas--------------------------------- @@ -868,39 +867,38 @@ 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 -2.2358e-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 -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 -1.9759e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -2.1209e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 -----------------------------Solution composition------------------------------ Elements Molality Moles + C 4.904e-03 4.890e-03 + Ca 1.504e-03 1.500e-03 [13C] 5.391e-05 5.375e-05 [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.105e-01 - C 4.904e-03 4.890e-03 - Ca 1.504e-03 1.500e-03 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = -1.122 Adjusted to redox equilibrium + pe = 11.443 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 4.428e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 3.009e-03 Total CO2 (mol/kg) = 4.904e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.293e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -1.289e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540714e+01 @@ -912,8 +910,8 @@ Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028 (0) OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.031 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.315e-22 - CH4 4.315e-22 4.320e-22 -21.365 -21.365 0.000 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.888 -121.888 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.566 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) @@ -941,13 +939,13 @@ Ca 1.504e-03 CaHC[18O]O2+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.266e-09 8.275e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.492e-09 4.497e-09 -8.348 -8.347 0.000 (0) -H(0) 2.457e-14 - H2 1.229e-14 1.230e-14 -13.911 -13.910 0.000 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.562 -64.561 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -66.961 -66.960 0.000 (0) -[13C](-4) 4.719e-24 - [13C]H4 4.719e-24 4.724e-24 -23.326 -23.326 0.000 (0) +H(0) 1.818e-39 + H2 9.089e-40 9.099e-40 -39.041 -39.041 0.000 (0) +O(0) 1.006e-14 + O2 5.010e-15 5.015e-15 -14.300 -14.300 0.000 (0) + O[18O] 1.999e-17 2.001e-17 -16.699 -16.699 0.000 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.850 -123.849 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) @@ -965,8 +963,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) -[14C](-4) 3.536e-34 - [14C]H4 3.536e-34 3.540e-34 -33.451 -33.451 0.000 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -133.975 -133.975 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) @@ -990,23 +988,23 @@ O(0) 0.000e+00 HCO2[18O]- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.961 -66.960 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -69.962 -69.961 0.000 (0) +[18O](0) 2.003e-17 + O[18O] 1.999e-17 2.001e-17 -16.699 -16.699 0.000 (0) + [18O]2 1.994e-20 1.997e-20 -19.700 -19.700 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 - [13C]H4(g) -20.47 -23.33 -2.86 [13C]H4 + [13C]H4(g) -120.99 -123.85 -2.86 [13C]H4 [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 - [14C]H4(g) -30.59 -33.45 -2.86 [14C]H4 + [14C]H4(g) -131.11 -133.97 -2.86 [14C]H4 [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] - [18O]2(g) -67.67 -69.96 -2.29 [18O]2 + [18O]2(g) -17.41 -19.70 -2.29 [18O]2 C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] @@ -1020,14 +1018,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 Calcite -0.87 -9.35 -8.48 CaCO3 - CH4(g) -18.50 -21.36 -2.86 CH4 + CH4(g) -119.03 -121.89 -2.86 CH4 CO2(g) -1.25 -2.72 -1.47 CO2 CO[18O](g) -3.63 -5.42 -1.79 CO[18O] - H2(g) -10.76 -13.91 -3.15 H2 + H2(g) -35.89 -39.04 -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) -61.67 -64.56 -2.89 O2 - O[18O](g) -64.37 -67.26 -2.89 O[18O] + O2(g) -11.41 -14.30 -2.89 O2 + O[18O](g) -14.11 -17.00 -2.89 O[18O] ------------------ @@ -1110,6 +1108,7 @@ Calcite 0.00e+00 R(18O) H2O(l) 1.99518e-03 -4.9985 permil R(18O) OH- 1.92121e-03 -41.886 permil R(18O) H3O+ 2.04131e-03 18.009 permil + R(18O) O2(aq) 1.99518e-03 -4.9985 permil R(13C) CO2(aq) 1.09420e-02 -21.306 permil R(14C) CO2(aq) 7.42536e-13 63.147 pmc R(18O) CO2(aq) 2.07914e-03 36.875 permil @@ -1119,8 +1118,6 @@ Calcite 0.00e+00 R(18O) CO3-2 1.99518e-03 -4.9985 permil R(13C) CO3-2 1.10214e-02 -14.208 permil R(14C) CO3-2 7.53345e-13 64.066 pmc - R(13C) CH4(aq) 1.09420e-02 -21.306 permil - R(14C) CH4(aq) 7.42536e-13 63.147 pmc --------------------------------Isotope Alphas--------------------------------- @@ -1130,39 +1127,38 @@ 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 -2.2552e-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 -4.5519e-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 -1.7687e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.539e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 6.8834e-12 0 -----------------------------Solution composition------------------------------ Elements Molality Moles + C 5.400e-03 5.384e-03 + Ca 2.006e-03 2.000e-03 [13C] 5.947e-05 5.929e-05 [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.106e-01 - C 5.400e-03 5.384e-03 - Ca 2.006e-03 2.000e-03 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = -1.450 Adjusted to redox equilibrium + pe = 11.217 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 5.871e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.012e-03 Total CO2 (mol/kg) = 5.400e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -2.819e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540863e+01 @@ -1174,8 +1170,8 @@ Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 H3O+ 1.913e-07 1.778e-07 -6.718 -6.750 -0.032 (0) OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.420e-21 - CH4 1.420e-21 1.422e-21 -20.848 -20.847 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.182 -122.182 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.566e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) @@ -1205,13 +1201,13 @@ Ca 2.006e-03 CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034 (0) Ca[13C]O3 2.444e-08 2.447e-08 -7.612 -7.611 0.001 (0) CaCO2[18O] 1.327e-08 1.329e-08 -7.877 -7.877 0.001 (0) -H(0) 3.562e-14 - H2 1.781e-14 1.784e-14 -13.749 -13.749 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.885 -64.884 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.284 -67.283 0.001 (0) -[13C](-4) 1.554e-23 - [13C]H4 1.554e-23 1.556e-23 -22.808 -22.808 0.001 (0) +H(0) 1.652e-39 + H2 8.262e-40 8.273e-40 -39.083 -39.082 0.001 (0) +O(0) 1.217e-14 + O2 6.058e-15 6.067e-15 -14.218 -14.217 0.001 (0) + O[18O] 2.417e-17 2.421e-17 -16.617 -16.616 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.143 -124.142 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) @@ -1231,8 +1227,8 @@ O(0) 0.000e+00 Ca[13C]O2[18O] 1.463e-10 1.465e-10 -9.835 -9.834 0.001 (0) [13C]O2[18O]-2 8.576e-11 6.193e-11 -10.067 -10.208 -0.141 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) -[14C](-4) 1.055e-33 - [14C]H4 1.055e-33 1.056e-33 -32.977 -32.976 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.311 -134.311 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) @@ -1261,23 +1257,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.284 -67.283 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.285 -70.284 0.001 (0) +[18O](0) 2.422e-17 + O[18O] 2.417e-17 2.421e-17 -16.617 -16.616 0.001 (0) + [18O]2 2.412e-20 2.415e-20 -19.618 -19.617 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -19.95 -22.81 -2.86 [13C]H4 + [13C]H4(g) -121.28 -124.14 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -30.12 -32.98 -2.86 [14C]H4 + [14C]H4(g) -131.45 -134.31 -2.86 [14C]H4 [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -67.99 -70.28 -2.29 [18O]2 + [18O]2(g) -17.33 -19.62 -2.29 [18O]2 C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] @@ -1291,14 +1287,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -17.99 -20.85 -2.86 CH4 + CH4(g) -119.32 -122.18 -2.86 CH4 CO2(g) -1.38 -2.84 -1.47 CO2 CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -10.60 -13.75 -3.15 H2 + H2(g) -35.93 -39.08 -3.15 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) -11.32 -14.22 -2.89 O2 + O[18O](g) -14.02 -16.92 -2.89 O[18O] ------------------ @@ -1405,14 +1401,14 @@ Calcite 5.63e-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 CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7985e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8547e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.1094e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.9936e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.4433e-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 @@ -1421,25 +1417,25 @@ 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] 6.440e-05 6.422e-05 [14C] 4.023e-15 4.011e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.830 Adjusted to redox equilibrium + pe = -1.026 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -2.808e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1451,8 +1447,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.342e-20 - CH4 1.342e-20 1.345e-20 -19.872 -19.871 0.001 (0) +C(-4) 4.981e-27 + CH4 4.981e-27 4.989e-27 -26.303 -26.302 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -1481,13 +1477,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 6.834e-14 - H2 3.417e-14 3.423e-14 -13.466 -13.466 0.001 (0) +H(0) 1.687e-15 + H2 8.434e-16 8.448e-16 -15.074 -15.073 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.451 -65.451 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.850 -67.849 0.001 (0) -[13C](-4) 1.470e-22 - [13C]H4 1.470e-22 1.472e-22 -21.833 -21.832 0.001 (0) + O2 0.000e+00 0.000e+00 -62.236 -62.235 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -64.635 -64.634 0.001 (0) +[13C](-4) 5.454e-29 + [13C]H4 5.454e-29 5.463e-29 -28.263 -28.263 0.001 (0) [13C](4) 6.440e-05 H[13C]O3- 5.194e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.962 0.001 (0) @@ -1506,8 +1502,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039 (0) [13C]O2[18O]-2 1.848e-10 1.295e-10 -9.733 -9.888 -0.154 (0) -[14C](-4) 9.114e-33 - [14C]H4 9.114e-33 9.129e-33 -32.040 -32.040 0.001 (0) +[14C](-4) 3.382e-39 + [14C]H4 3.382e-39 3.387e-39 -38.471 -38.470 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.249e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.764e-16 6.775e-16 -15.170 -15.169 0.001 (0) @@ -1536,22 +1532,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.850 -67.849 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.851 -70.851 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -64.635 -64.634 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -67.636 -67.635 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) -18.97 -21.83 -2.86 [13C]H4 + [13C]H4(g) -25.40 -28.26 -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) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -29.18 -32.04 -2.86 [14C]H4 + [14C]H4(g) -35.61 -38.47 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -68.56 -70.85 -2.29 [18O]2 + [18O]2(g) -65.34 -67.64 -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] @@ -1565,14 +1561,14 @@ 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) -17.01 -19.87 -2.86 CH4 + CH4(g) -23.44 -26.30 -2.86 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) -11.92 -15.07 -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) -62.56 -65.45 -2.89 O2 - O[18O](g) -65.26 -68.15 -2.89 O[18O] + O2(g) -59.34 -62.24 -2.89 O2 + O[18O](g) -62.04 -64.94 -2.89 O[18O] ------------------ @@ -1655,6 +1651,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9969 permil R(13C) CO2(aq) 1.09594e-02 -19.75 permil R(14C) CO2(aq) 6.25455e-13 53.19 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -1664,8 +1661,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9969 permil R(13C) CO3-2 1.10389e-02 -12.641 permil R(14C) CO3-2 6.34559e-13 53.964 pmc - R(13C) CH4(aq) 1.09594e-02 -19.75 permil - R(14C) CH4(aq) 6.25455e-13 53.19 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10766e-02 -9.2638 permil R(14C) Calcite 6.38908e-13 54.334 pmc @@ -1678,15 +1673,14 @@ 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 -2.255e-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 -5.218e-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 -1.7993e-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 2.2204e-13 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 @@ -1695,25 +1689,25 @@ 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] 6.447e-05 6.428e-05 [14C] 3.706e-15 3.695e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.818 Adjusted to redox equilibrium + pe = 10.931 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Electrical balance (eq) = -2.794e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1725,8 +1719,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.082e-20 - CH4 1.082e-20 1.084e-20 -19.966 -19.965 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.955 -121.954 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -1755,13 +1749,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 6.475e-14 - H2 3.238e-14 3.243e-14 -13.490 -13.489 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.404 -65.404 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.803 -67.803 0.001 (0) -[13C](-4) 1.186e-22 - [13C]H4 1.186e-22 1.188e-22 -21.926 -21.925 0.001 (0) +H(0) 2.061e-39 + H2 1.030e-39 1.032e-39 -38.987 -38.986 0.001 (0) +O(0) 7.814e-15 + O2 3.891e-15 3.898e-15 -14.410 -14.409 0.001 (0) + O[18O] 1.553e-17 1.555e-17 -16.809 -16.808 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.915 -123.914 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.199e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) @@ -1780,8 +1774,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.296e-10 -9.733 -9.887 -0.154 (0) -[14C](-4) 6.767e-33 - [14C]H4 6.767e-33 6.778e-33 -32.170 -32.169 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.159 -134.158 0.001 (0) [14C](4) 3.706e-15 H[14C]O3- 2.993e-15 2.739e-15 -14.524 -14.562 -0.039 (0) [14C]O2 6.231e-16 6.241e-16 -15.205 -15.205 0.001 (0) @@ -1809,23 +1803,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.803 -67.803 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.804 -70.804 0.001 (0) +[18O](0) 1.556e-17 + O[18O] 1.553e-17 1.555e-17 -16.809 -16.808 0.001 (0) + [18O]2 1.549e-20 1.552e-20 -19.810 -19.809 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) -19.07 -21.93 -2.86 [13C]H4 + [13C]H4(g) -121.05 -123.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.31 -32.17 -2.86 [14C]H4 + [14C]H4(g) -131.30 -134.16 -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) -68.51 -70.80 -2.29 [18O]2 + [18O]2(g) -17.52 -19.81 -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] @@ -1839,14 +1833,14 @@ 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) -119.09 -121.95 -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) -10.34 -13.49 -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) -62.51 -65.40 -2.89 O2 - O[18O](g) -65.21 -68.10 -2.89 O[18O] + O2(g) -11.52 -14.41 -2.89 O2 + O[18O](g) -14.22 -17.11 -2.89 O[18O] ------------------ @@ -1953,14 +1947,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8472e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8157e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1969,25 +1963,25 @@ 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] 6.452e-05 6.434e-05 [14C] 3.414e-15 3.404e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.809 Adjusted to redox equilibrium + pe = -1.799 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -2.810e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1999,8 +1993,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.183e-21 - CH4 9.183e-21 9.198e-21 -20.037 -20.036 0.001 (0) +C(-4) 7.608e-21 + CH4 7.608e-21 7.621e-21 -20.119 -20.118 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -2029,13 +2023,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 6.215e-14 - H2 3.108e-14 3.113e-14 -13.508 -13.507 0.001 (0) +H(0) 5.930e-14 + H2 2.965e-14 2.970e-14 -13.528 -13.527 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.369 -65.368 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.768 -67.767 0.001 (0) -[13C](-4) 1.007e-22 - [13C]H4 1.007e-22 1.009e-22 -21.997 -21.996 0.001 (0) + O2 0.000e+00 0.000e+00 -65.328 -65.327 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.727 -67.726 0.001 (0) +[13C](-4) 8.346e-23 + [13C]H4 8.346e-23 8.360e-23 -22.079 -22.078 0.001 (0) [13C](4) 6.452e-05 H[13C]O3- 5.204e-05 4.762e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) @@ -2054,8 +2048,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.154 (0) -[14C](-4) 5.291e-33 - [14C]H4 5.291e-33 5.300e-33 -32.276 -32.276 0.001 (0) +[14C](-4) 4.384e-33 + [14C]H4 4.384e-33 4.391e-33 -32.358 -32.357 0.001 (0) [14C](4) 3.414e-15 H[14C]O3- 2.757e-15 2.523e-15 -14.560 -14.598 -0.039 (0) [14C]O2 5.740e-16 5.750e-16 -15.241 -15.240 0.001 (0) @@ -2084,22 +2078,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.768 -67.767 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.769 -70.768 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.727 -67.726 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.728 -70.727 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) -19.14 -22.00 -2.86 [13C]H4 + [13C]H4(g) -19.22 -22.08 -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) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -29.42 -32.28 -2.86 [14C]H4 + [14C]H4(g) -29.50 -32.36 -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) -68.48 -70.77 -2.29 [18O]2 + [18O]2(g) -68.44 -70.73 -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] @@ -2113,14 +2107,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.18 -20.04 -2.86 CH4 + CH4(g) -17.26 -20.12 -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) -10.36 -13.51 -3.15 H2 + H2(g) -10.38 -13.53 -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) -62.48 -65.37 -2.89 O2 - O[18O](g) -65.18 -68.07 -2.89 O[18O] + O2(g) -62.43 -65.33 -2.89 O2 + O[18O](g) -65.13 -68.03 -2.89 O[18O] ------------------ @@ -2227,14 +2221,14 @@ 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 -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 -1.5674e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8068e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -1.0103e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.3259e-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 @@ -2243,25 +2237,25 @@ 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] 6.458e-05 6.439e-05 [14C] 3.145e-15 3.136e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.624 Adjusted to redox equilibrium + pe = -1.636 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -2.803e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2273,8 +2267,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.033e-22 - CH4 3.033e-22 3.038e-22 -21.518 -21.517 0.001 (0) +C(-4) 3.806e-22 + CH4 3.806e-22 3.813e-22 -21.419 -21.419 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -2303,13 +2297,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 2.650e-14 - H2 1.325e-14 1.327e-14 -13.878 -13.877 0.001 (0) +H(0) 2.804e-14 + H2 1.402e-14 1.405e-14 -13.853 -13.852 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.628 -64.628 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.027 -67.027 0.001 (0) -[13C](-4) 3.330e-24 - [13C]H4 3.330e-24 3.336e-24 -23.478 -23.477 0.001 (0) + O2 0.000e+00 0.000e+00 -64.678 -64.677 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.077 -67.076 0.001 (0) +[13C](-4) 4.179e-24 + [13C]H4 4.179e-24 4.186e-24 -23.379 -23.378 0.001 (0) [13C](4) 6.458e-05 H[13C]O3- 5.208e-05 4.766e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.095e-05 -4.961 -4.960 0.001 (0) @@ -2328,8 +2322,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.299e-10 -9.732 -9.887 -0.154 (0) -[14C](-4) 1.610e-34 - [14C]H4 1.610e-34 1.613e-34 -33.793 -33.792 0.001 (0) +[14C](-4) 2.020e-34 + [14C]H4 2.020e-34 2.024e-34 -33.695 -33.694 0.001 (0) [14C](4) 3.145e-15 H[14C]O3- 2.540e-15 2.324e-15 -14.595 -14.634 -0.039 (0) [14C]O2 5.288e-16 5.297e-16 -15.277 -15.276 0.001 (0) @@ -2358,22 +2352,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.027 -67.027 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.028 -70.028 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.077 -67.076 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.078 -70.077 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) -20.62 -23.48 -2.86 [13C]H4 + [13C]H4(g) -20.52 -23.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -30.93 -33.79 -2.86 [14C]H4 + [14C]H4(g) -30.83 -33.69 -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) -67.74 -70.03 -2.29 [18O]2 + [18O]2(g) -67.79 -70.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2387,14 +2381,14 @@ 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) -18.66 -21.52 -2.86 CH4 + CH4(g) -18.56 -21.42 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.73 -13.88 -3.15 H2 + H2(g) -10.70 -13.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.74 -64.63 -2.89 O2 - O[18O](g) -64.44 -67.33 -2.89 O[18O] + O2(g) -61.78 -64.68 -2.89 O2 + O[18O](g) -64.48 -67.38 -2.89 O[18O] ------------------ @@ -2501,14 +2495,14 @@ 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 -7.6605e-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 -1.6311e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5933e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-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 @@ -2517,25 +2511,25 @@ 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] 6.462e-05 6.444e-05 [14C] 2.897e-15 2.889e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.760 Adjusted to redox equilibrium + pe = -1.866 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Electrical balance (eq) = -2.803e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2547,8 +2541,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.679e-21 - CH4 3.679e-21 3.685e-21 -20.434 -20.434 0.001 (0) +C(-4) 2.605e-20 + CH4 2.605e-20 2.609e-20 -19.584 -19.584 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -2577,13 +2571,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 4.945e-14 - H2 2.472e-14 2.477e-14 -13.607 -13.606 0.001 (0) +H(0) 8.066e-14 + H2 4.033e-14 4.040e-14 -13.394 -13.394 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.170 -65.169 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.569 -67.568 0.001 (0) -[13C](-4) 4.042e-23 - [13C]H4 4.042e-23 4.049e-23 -22.393 -22.393 0.001 (0) + O2 0.000e+00 0.000e+00 -65.595 -65.594 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.994 -67.993 0.001 (0) +[13C](-4) 2.862e-22 + [13C]H4 2.862e-22 2.866e-22 -21.543 -21.543 0.001 (0) [13C](4) 6.462e-05 H[13C]O3- 5.212e-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) @@ -2602,8 +2596,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.154 (0) -[14C](-4) 1.799e-33 - [14C]H4 1.799e-33 1.802e-33 -32.745 -32.744 0.001 (0) +[14C](-4) 1.274e-32 + [14C]H4 1.274e-32 1.276e-32 -31.895 -31.894 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 4.871e-16 4.879e-16 -15.312 -15.312 0.001 (0) @@ -2632,22 +2626,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.569 -67.568 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.570 -70.569 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.994 -67.993 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.995 -70.994 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) -19.53 -22.39 -2.86 [13C]H4 + [13C]H4(g) -18.68 -21.54 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -29.88 -32.74 -2.86 [14C]H4 + [14C]H4(g) -29.03 -31.89 -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) -68.28 -70.57 -2.29 [18O]2 + [18O]2(g) -68.70 -70.99 -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] @@ -2661,14 +2655,14 @@ 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) -17.57 -20.43 -2.86 CH4 + CH4(g) -16.72 -19.58 -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) -10.46 -13.61 -3.15 H2 + H2(g) -10.24 -13.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.28 -65.17 -2.89 O2 - O[18O](g) -64.98 -67.87 -2.89 O[18O] + O2(g) -62.70 -65.59 -2.89 O2 + O[18O](g) -65.40 -68.29 -2.89 O[18O] ------------------ @@ -2775,14 +2769,14 @@ 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 -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 -1.7156e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7387e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.5479e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2791,25 +2785,25 @@ 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] 6.467e-05 6.448e-05 [14C] 2.669e-15 2.661e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.650 Adjusted to redox equilibrium + pe = -1.853 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.791e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2821,8 +2815,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.933e-22 - CH4 4.933e-22 4.941e-22 -21.307 -21.306 0.001 (0) +C(-4) 2.075e-20 + CH4 2.075e-20 2.078e-20 -19.683 -19.682 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -2851,13 +2845,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.992e-14 - H2 1.496e-14 1.499e-14 -13.825 -13.824 0.001 (0) +H(0) 7.620e-14 + H2 3.810e-14 3.816e-14 -13.419 -13.418 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.734 -64.733 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.133 -67.132 0.001 (0) -[13C](-4) 5.423e-24 - [13C]H4 5.423e-24 5.432e-24 -23.266 -23.265 0.001 (0) + O2 0.000e+00 0.000e+00 -65.546 -65.545 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.945 -67.944 0.001 (0) +[13C](-4) 2.281e-22 + [13C]H4 2.281e-22 2.285e-22 -21.642 -21.641 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.216e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) @@ -2876,8 +2870,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.154 (0) -[14C](-4) 2.222e-34 - [14C]H4 2.222e-34 2.226e-34 -33.653 -33.653 0.001 (0) +[14C](-4) 9.346e-33 + [14C]H4 9.346e-33 9.361e-33 -32.029 -32.029 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 4.488e-16 4.495e-16 -15.348 -15.347 0.001 (0) @@ -2906,22 +2900,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.133 -67.132 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.134 -70.133 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.945 -67.944 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.946 -70.945 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) -20.41 -23.27 -2.86 [13C]H4 + [13C]H4(g) -18.78 -21.64 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -30.79 -33.65 -2.86 [14C]H4 + [14C]H4(g) -29.17 -32.03 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -67.84 -70.13 -2.29 [18O]2 + [18O]2(g) -68.65 -70.95 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2935,14 +2929,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.45 -21.31 -2.86 CH4 + CH4(g) -16.82 -19.68 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.67 -13.82 -3.15 H2 + H2(g) -10.27 -13.42 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.84 -64.73 -2.89 O2 - O[18O](g) -64.54 -67.43 -2.89 O[18O] + O2(g) -62.65 -65.55 -2.89 O2 + O[18O](g) -65.35 -68.25 -2.89 O[18O] ------------------ @@ -3025,7 +3019,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9962 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9962 permil R(13C) CO2(aq) 1.10015e-02 -15.986 permil R(14C) CO2(aq) 4.14991e-13 35.292 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -3035,6 +3028,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9962 permil R(13C) CO3-2 1.10813e-02 -8.8501 permil R(14C) CO3-2 4.21033e-13 35.806 pmc + R(13C) CH4(aq) 1.10015e-02 -15.986 permil + R(14C) CH4(aq) 4.14991e-13 35.292 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11192e-02 -5.4597 permil R(14C) Calcite 4.23918e-13 36.051 pmc @@ -3047,14 +3042,15 @@ 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 -2.2534e-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 -6.5503e-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 -1.6993e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7231e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 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 @@ -3063,25 +3059,25 @@ 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] 6.471e-05 6.452e-05 [14C] 2.459e-15 2.451e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.017 Adjusted to redox equilibrium + pe = -1.625 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.872e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -2.786e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3093,8 +3089,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.649 -122.648 0.001 (0) +C(-4) 3.087e-22 + CH4 3.087e-22 3.092e-22 -21.510 -21.510 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -3123,13 +3119,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 1.382e-39 - H2 6.909e-40 6.920e-40 -39.161 -39.160 0.001 (0) -O(0) 1.738e-14 - O2 8.655e-15 8.670e-15 -14.063 -14.062 0.001 (0) - O[18O] 3.454e-17 3.459e-17 -16.462 -16.461 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.608 -124.607 0.001 (0) +H(0) 2.661e-14 + H2 1.331e-14 1.333e-14 -13.876 -13.875 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.632 -64.631 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.031 -67.030 0.001 (0) +[13C](-4) 3.396e-24 + [13C]H4 3.396e-24 3.401e-24 -23.469 -23.468 0.001 (0) [13C](4) 6.471e-05 H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -3148,8 +3144,8 @@ O(0) 1.738e-14 H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.301e-10 -9.731 -9.886 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.031 -135.030 0.001 (0) +[14C](-4) 1.281e-34 + [14C]H4 1.281e-34 1.283e-34 -33.892 -33.892 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 4.134e-16 4.141e-16 -15.384 -15.383 0.001 (0) @@ -3177,23 +3173,23 @@ O(0) 1.738e-14 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.461e-17 - O[18O] 3.454e-17 3.459e-17 -16.462 -16.461 0.001 (0) - [18O]2 3.445e-20 3.451e-20 -19.463 -19.462 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.031 -67.030 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.032 -70.031 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) -121.75 -124.61 -2.86 [13C]H4 + [13C]H4(g) -20.61 -23.47 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -132.17 -135.03 -2.86 [14C]H4 + [14C]H4(g) -31.03 -33.89 -2.86 [14C]H4 [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] - [18O]2(g) -17.17 -19.46 -2.29 [18O]2 + [18O]2(g) -67.74 -70.03 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -3207,14 +3203,14 @@ O(0) 1.738e-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) -119.79 -122.65 -2.86 CH4 + CH4(g) -18.65 -21.51 -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) -36.01 -39.16 -3.15 H2 + H2(g) -10.73 -13.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.17 -14.06 -2.89 O2 - O[18O](g) -13.87 -16.76 -2.89 O[18O] + O2(g) -61.74 -64.63 -2.89 O2 + O[18O](g) -64.44 -67.33 -2.89 O[18O] ------------------ @@ -3297,7 +3293,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9961 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9961 permil R(13C) CO2(aq) 1.10080e-02 -15.401 permil R(14C) CO2(aq) 3.82302e-13 32.512 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -3307,6 +3302,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9961 permil R(13C) CO3-2 1.10878e-02 -8.2607 permil R(14C) CO3-2 3.87868e-13 32.985 pmc + R(13C) CH4(aq) 1.10080e-02 -15.401 permil + R(14C) CH4(aq) 3.82302e-13 32.512 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11258e-02 -4.8683 permil R(14C) Calcite 3.90526e-13 33.211 pmc @@ -3319,14 +3316,15 @@ 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 -2.2597e-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 -8.8818e-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 -1.6557e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7417e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.5495e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3335,25 +3333,25 @@ 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] 6.475e-05 6.456e-05 [14C] 2.265e-15 2.258e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.073 Adjusted to redox equilibrium + pe = -1.670 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.872e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -2.789e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3365,8 +3363,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.092 -123.092 0.001 (0) +C(-4) 7.028e-22 + CH4 7.028e-22 7.040e-22 -21.153 -21.152 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -3395,13 +3393,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 1.071e-39 - H2 5.353e-40 5.362e-40 -39.271 -39.271 0.001 (0) -O(0) 2.895e-14 - O2 1.442e-14 1.444e-14 -13.841 -13.840 0.001 (0) - O[18O] 5.753e-17 5.762e-17 -16.240 -16.239 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.051 -125.050 0.001 (0) +H(0) 3.269e-14 + H2 1.635e-14 1.637e-14 -13.787 -13.786 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.811 -64.810 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.210 -67.209 0.001 (0) +[13C](-4) 7.737e-24 + [13C]H4 7.737e-24 7.750e-24 -23.111 -23.111 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.222e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -3420,8 +3418,8 @@ O(0) 2.895e-14 H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.510 -135.509 0.001 (0) +[14C](-4) 2.687e-34 + [14C]H4 2.687e-34 2.691e-34 -33.571 -33.570 0.001 (0) [14C](4) 2.265e-15 H[14C]O3- 1.829e-15 1.674e-15 -14.738 -14.776 -0.039 (0) [14C]O2 3.808e-16 3.815e-16 -15.419 -15.419 0.001 (0) @@ -3449,23 +3447,23 @@ O(0) 2.895e-14 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.764e-17 - O[18O] 5.753e-17 5.762e-17 -16.240 -16.239 0.001 (0) - [18O]2 5.739e-20 5.748e-20 -19.241 -19.240 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.210 -67.209 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.211 -70.210 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) -20.25 -23.11 -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) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -132.65 -135.51 -2.86 [14C]H4 + [14C]H4(g) -30.71 -33.57 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -16.95 -19.24 -2.29 [18O]2 + [18O]2(g) -67.92 -70.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3479,14 +3477,14 @@ O(0) 2.895e-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) -18.29 -21.15 -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) -36.12 -39.27 -3.15 H2 + H2(g) -10.64 -13.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.95 -13.84 -2.89 O2 - O[18O](g) -13.65 -16.54 -2.89 O[18O] + O2(g) -61.92 -64.81 -2.89 O2 + O[18O](g) -64.62 -67.51 -2.89 O[18O] ------------------ @@ -3569,7 +3567,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9959 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9959 permil R(13C) CO2(aq) 1.10140e-02 -14.862 permil R(14C) CO2(aq) 3.52188e-13 29.951 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -3579,6 +3576,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9959 permil R(13C) CO3-2 1.10939e-02 -7.7177 permil R(14C) CO3-2 3.57315e-13 30.387 pmc + R(13C) CH4(aq) 1.10140e-02 -14.862 permil + R(14C) CH4(aq) 3.52188e-13 29.951 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11319e-02 -4.3234 permil R(14C) Calcite 3.59764e-13 30.595 pmc @@ -3591,14 +3590,15 @@ 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 -2.2589e-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 -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 -1.79e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7346e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-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 @@ -3607,25 +3607,25 @@ 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] 6.478e-05 6.459e-05 [14C] 2.087e-15 2.080e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.094 Adjusted to redox equilibrium + pe = -1.573 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -2.791e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3637,8 +3637,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.264 -123.264 0.001 (0) +C(-4) 1.195e-22 + CH4 1.195e-22 1.197e-22 -21.923 -21.922 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -3667,13 +3667,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 9.698e-40 - H2 4.849e-40 4.857e-40 -39.314 -39.314 0.001 (0) -O(0) 3.528e-14 - O2 1.757e-14 1.760e-14 -13.755 -13.754 0.001 (0) - O[18O] 7.012e-17 7.023e-17 -16.154 -16.153 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.222 -125.222 0.001 (0) +H(0) 2.099e-14 + H2 1.050e-14 1.051e-14 -13.979 -13.978 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.426 -64.425 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.825 -66.824 0.001 (0) +[13C](-4) 1.316e-24 + [13C]H4 1.316e-24 1.318e-24 -23.881 -23.880 0.001 (0) [13C](4) 6.478e-05 H[13C]O3- 5.225e-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) @@ -3692,8 +3692,8 @@ O(0) 3.528e-14 H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.717 -135.717 0.001 (0) +[14C](-4) 4.209e-35 + [14C]H4 4.209e-35 4.215e-35 -34.376 -34.375 0.001 (0) [14C](4) 2.087e-15 H[14C]O3- 1.685e-15 1.542e-15 -14.773 -14.812 -0.039 (0) [14C]O2 3.508e-16 3.514e-16 -15.455 -15.454 0.001 (0) @@ -3721,23 +3721,23 @@ O(0) 3.528e-14 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.026e-17 - O[18O] 7.012e-17 7.023e-17 -16.154 -16.153 0.001 (0) - [18O]2 6.995e-20 7.007e-20 -19.155 -19.154 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.825 -66.824 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.826 -69.825 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) -122.36 -125.22 -2.86 [13C]H4 + [13C]H4(g) -21.02 -23.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -132.86 -135.72 -2.86 [14C]H4 + [14C]H4(g) -31.52 -34.38 -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) -16.86 -19.15 -2.29 [18O]2 + [18O]2(g) -67.53 -69.83 -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] @@ -3751,14 +3751,14 @@ O(0) 3.528e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.40 -123.26 -2.86 CH4 + CH4(g) -19.06 -21.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.16 -39.31 -3.15 H2 + H2(g) -10.83 -13.98 -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) -10.86 -13.75 -2.89 O2 - O[18O](g) -13.56 -16.45 -2.89 O[18O] + O2(g) -61.53 -64.43 -2.89 O2 + O[18O](g) -64.23 -67.13 -2.89 O[18O] ------------------ @@ -3841,7 +3841,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9958 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9958 permil R(13C) CO2(aq) 1.10196e-02 -14.365 permil R(14C) CO2(aq) 3.24446e-13 27.592 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -3851,6 +3850,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9958 permil R(13C) CO3-2 1.10995e-02 -7.2172 permil R(14C) CO3-2 3.29169e-13 27.993 pmc + R(13C) CH4(aq) 1.10196e-02 -14.365 permil + R(14C) CH4(aq) 3.24446e-13 27.592 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11375e-02 -3.8212 permil R(14C) Calcite 3.31425e-13 28.185 pmc @@ -3863,14 +3864,15 @@ 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 -2.2237e-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 -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 -1.6394e-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 13C CH4(aq)/CO2(aq) 1 1.7542e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.5535e-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 @@ -3879,25 +3881,25 @@ 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] 6.482e-05 6.463e-05 [14C] 1.922e-15 1.917e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.737 Adjusted to redox equilibrium + pe = -1.751 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -2.780e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3909,8 +3911,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.410 -120.410 0.001 (0) +C(-4) 3.136e-21 + CH4 3.136e-21 3.141e-21 -20.504 -20.503 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -3939,13 +3941,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 5.014e-39 - H2 2.507e-39 2.511e-39 -38.601 -38.600 0.001 (0) -O(0) 1.320e-15 - O2 6.574e-16 6.585e-16 -15.182 -15.181 0.001 (0) - O[18O] 2.623e-18 2.628e-18 -17.581 -17.580 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.368 -122.367 0.001 (0) +H(0) 4.751e-14 + H2 2.376e-14 2.380e-14 -13.624 -13.623 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.135 -65.135 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.534 -67.534 0.001 (0) +[13C](-4) 3.456e-23 + [13C]H4 3.456e-23 3.462e-23 -22.461 -22.461 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 1.098e-05 1.100e-05 -4.960 -4.959 0.001 (0) @@ -3964,8 +3966,8 @@ O(0) 1.320e-15 H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -132.899 -132.898 0.001 (0) +[14C](-4) 1.018e-33 + [14C]H4 1.018e-33 1.019e-33 -32.992 -32.992 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 3.232e-16 3.237e-16 -15.491 -15.490 0.001 (0) @@ -3993,23 +3995,23 @@ O(0) 1.320e-15 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.629e-18 - O[18O] 2.623e-18 2.628e-18 -17.581 -17.580 0.001 (0) - [18O]2 2.617e-21 2.621e-21 -20.582 -20.581 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.534 -67.534 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.536 -70.535 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) -119.51 -122.37 -2.86 [13C]H4 + [13C]H4(g) -19.60 -22.46 -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) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -130.04 -132.90 -2.86 [14C]H4 + [14C]H4(g) -30.13 -32.99 -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) -18.29 -20.58 -2.29 [18O]2 + [18O]2(g) -68.24 -70.53 -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] @@ -4023,14 +4025,14 @@ O(0) 1.320e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.55 -120.41 -2.86 CH4 + CH4(g) -17.64 -20.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.45 -38.60 -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) -12.29 -15.18 -2.89 O2 - O[18O](g) -14.99 -17.88 -2.89 O[18O] + O2(g) -62.24 -65.13 -2.89 O2 + O[18O](g) -64.94 -67.83 -2.89 O[18O] ------------------ @@ -4137,14 +4139,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7172e-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 1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2323e-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 @@ -4153,25 +4155,25 @@ 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] 6.485e-05 6.466e-05 [14C] 1.771e-15 1.766e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.436 Adjusted to redox equilibrium + pe = -1.855 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Electrical balance (eq) = -2.779e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4183,8 +4185,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.426e-24 - CH4 9.426e-24 9.441e-24 -23.026 -23.025 0.001 (0) +C(-4) 2.119e-20 + CH4 2.119e-20 2.122e-20 -19.674 -19.673 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -4213,13 +4215,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.113e-14 - H2 5.563e-15 5.572e-15 -14.255 -14.254 0.001 (0) +H(0) 7.660e-14 + H2 3.830e-14 3.836e-14 -13.417 -13.416 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.874 -63.874 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.273 -66.273 0.001 (0) -[13C](-4) 1.039e-25 - [13C]H4 1.039e-25 1.041e-25 -24.983 -24.983 0.001 (0) + O2 0.000e+00 0.000e+00 -65.550 -65.550 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.949 -67.949 0.001 (0) +[13C](-4) 2.336e-22 + [13C]H4 2.336e-22 2.340e-22 -21.632 -21.631 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.230e-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) @@ -4238,8 +4240,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154 (0) -[14C](-4) 2.817e-36 - [14C]H4 2.817e-36 2.822e-36 -35.550 -35.549 0.001 (0) +[14C](-4) 6.333e-33 + [14C]H4 6.333e-33 6.343e-33 -32.198 -32.198 0.001 (0) [14C](4) 1.771e-15 H[14C]O3- 1.430e-15 1.309e-15 -14.845 -14.883 -0.039 (0) [14C]O2 2.977e-16 2.982e-16 -15.526 -15.525 0.001 (0) @@ -4268,22 +4270,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.273 -66.273 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.274 -69.274 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.949 -67.949 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.950 -70.950 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) -22.12 -24.98 -2.86 [13C]H4 + [13C]H4(g) -18.77 -21.63 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -32.69 -35.55 -2.86 [14C]H4 + [14C]H4(g) -29.34 -32.20 -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) -66.98 -69.27 -2.29 [18O]2 + [18O]2(g) -68.66 -70.95 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4297,14 +4299,14 @@ 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) -20.16 -23.02 -2.86 CH4 + CH4(g) -16.81 -19.67 -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) -11.10 -14.25 -3.15 H2 + H2(g) -10.27 -13.42 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.98 -63.87 -2.89 O2 - O[18O](g) -63.68 -66.57 -2.89 O[18O] + O2(g) -62.66 -65.55 -2.89 O2 + O[18O](g) -65.36 -68.25 -2.89 O[18O] ------------------ @@ -4411,14 +4413,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 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 -1.6237e-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 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.5432e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4427,25 +4429,25 @@ 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] 6.487e-05 6.468e-05 [14C] 1.631e-15 1.626e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.922 Adjusted to redox equilibrium + pe = -1.966 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Electrical balance (eq) = -2.793e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4457,8 +4459,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.311e-20 - CH4 7.311e-20 7.323e-20 -19.136 -19.135 0.001 (0) +C(-4) 1.638e-19 + CH4 1.638e-19 1.640e-19 -18.786 -18.785 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -4487,13 +4489,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 1.044e-13 - H2 5.220e-14 5.229e-14 -13.282 -13.282 0.001 (0) +H(0) 1.277e-13 + H2 6.386e-14 6.397e-14 -13.195 -13.194 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.819 -65.819 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.218 -68.218 0.001 (0) -[13C](-4) 8.064e-22 - [13C]H4 8.064e-22 8.077e-22 -21.093 -21.093 0.001 (0) + O2 0.000e+00 0.000e+00 -65.994 -65.994 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.393 -68.393 0.001 (0) +[13C](-4) 1.806e-21 + [13C]H4 1.806e-21 1.809e-21 -20.743 -20.743 0.001 (0) [13C](4) 6.487e-05 H[13C]O3- 5.232e-05 4.787e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -4512,8 +4514,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154 (0) -[14C](-4) 2.013e-32 - [14C]H4 2.013e-32 2.016e-32 -31.696 -31.695 0.001 (0) +[14C](-4) 4.509e-32 + [14C]H4 4.509e-32 4.516e-32 -31.346 -31.345 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 2.743e-16 2.747e-16 -15.562 -15.561 0.001 (0) @@ -4542,22 +4544,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.218 -68.218 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.219 -71.219 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.393 -68.393 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.394 -71.394 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.23 -21.09 -2.86 [13C]H4 + [13C]H4(g) -17.88 -20.74 -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) -19.46 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 + [14C]H4(g) -28.49 -31.35 -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) -68.93 -71.22 -2.29 [18O]2 + [18O]2(g) -69.10 -71.39 -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] @@ -4571,14 +4573,14 @@ 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) -16.28 -19.14 -2.86 CH4 + CH4(g) -15.93 -18.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.13 -13.28 -3.15 H2 + H2(g) -10.04 -13.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.93 -65.82 -2.89 O2 - O[18O](g) -65.63 -68.52 -2.89 O[18O] + O2(g) -63.10 -65.99 -2.89 O2 + O[18O](g) -65.80 -68.69 -2.89 O[18O] ------------------ @@ -4685,14 +4687,14 @@ 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 -3.8858e-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 -1.7004e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7626e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.6629e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.6597e-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 @@ -4701,25 +4703,25 @@ 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] 6.490e-05 6.471e-05 [14C] 1.503e-15 1.498e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.989 Adjusted to redox equilibrium + pe = -2.041 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Electrical balance (eq) = -2.777e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4731,8 +4733,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.499e-19 - CH4 2.499e-19 2.503e-19 -18.602 -18.602 0.001 (0) +C(-4) 6.564e-19 + CH4 6.564e-19 6.575e-19 -18.183 -18.182 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -4761,13 +4763,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 1.420e-13 - H2 7.098e-14 7.109e-14 -13.149 -13.148 0.001 (0) +H(0) 1.807e-13 + H2 9.036e-14 9.051e-14 -13.044 -13.043 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.086 -66.085 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.485 -68.484 0.001 (0) -[13C](-4) 2.757e-21 - [13C]H4 2.757e-21 2.761e-21 -20.560 -20.559 0.001 (0) + O2 0.000e+00 0.000e+00 -66.296 -66.295 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.695 -68.694 0.001 (0) +[13C](-4) 7.243e-21 + [13C]H4 7.243e-21 7.255e-21 -20.140 -20.139 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 1.101e-05 -4.959 -4.958 0.001 (0) @@ -4786,8 +4788,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 6.338e-32 - [14C]H4 6.338e-32 6.348e-32 -31.198 -31.197 0.001 (0) +[14C](-4) 1.665e-31 + [14C]H4 1.665e-31 1.668e-31 -30.779 -30.778 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 2.527e-16 2.531e-16 -15.597 -15.597 0.001 (0) @@ -4816,22 +4818,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.485 -68.484 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.486 -71.485 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.695 -68.694 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.696 -71.695 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) -17.70 -20.56 -2.86 [13C]H4 + [13C]H4(g) -17.28 -20.14 -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) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -28.34 -31.20 -2.86 [14C]H4 + [14C]H4(g) -27.92 -30.78 -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) -69.20 -71.49 -2.29 [18O]2 + [18O]2(g) -69.40 -71.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4845,14 +4847,14 @@ 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) -15.74 -18.60 -2.86 CH4 + CH4(g) -15.32 -18.18 -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) -10.00 -13.15 -3.15 H2 + H2(g) -9.89 -13.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.19 -66.09 -2.89 O2 - O[18O](g) -65.89 -68.79 -2.89 O[18O] + O2(g) -63.40 -66.30 -2.89 O2 + O[18O](g) -66.10 -69.00 -2.89 O[18O] ------------------ @@ -4959,14 +4961,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7374e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.727e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 9.3259e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4975,25 +4977,25 @@ 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] 6.492e-05 6.473e-05 [14C] 1.384e-15 1.380e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.985 Adjusted to redox equilibrium + pe = -1.980 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -2.777e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5005,8 +5007,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.330e-19 - CH4 2.330e-19 2.334e-19 -18.633 -18.632 0.001 (0) +C(-4) 2.135e-19 + CH4 2.135e-19 2.139e-19 -18.671 -18.670 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -5035,13 +5037,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 1.395e-13 - H2 6.975e-14 6.986e-14 -13.156 -13.156 0.001 (0) +H(0) 1.365e-13 + H2 6.824e-14 6.836e-14 -13.166 -13.165 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.071 -66.070 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.470 -68.469 0.001 (0) -[13C](-4) 2.572e-21 - [13C]H4 2.572e-21 2.576e-21 -20.590 -20.589 0.001 (0) + O2 0.000e+00 0.000e+00 -66.052 -66.051 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.451 -68.450 0.001 (0) +[13C](-4) 2.357e-21 + [13C]H4 2.357e-21 2.361e-21 -20.628 -20.627 0.001 (0) [13C](4) 6.492e-05 H[13C]O3- 5.236e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -5060,8 +5062,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 5.444e-32 - [14C]H4 5.444e-32 5.453e-32 -31.264 -31.263 0.001 (0) +[14C](-4) 4.990e-32 + [14C]H4 4.990e-32 4.998e-32 -31.302 -31.301 0.001 (0) [14C](4) 1.384e-15 H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0) [14C]O2 2.328e-16 2.332e-16 -15.633 -15.632 0.001 (0) @@ -5090,22 +5092,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.470 -68.469 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.471 -71.470 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.451 -68.450 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.452 -71.451 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.73 -20.59 -2.86 [13C]H4 + [13C]H4(g) -17.77 -20.63 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 + [14C]H4(g) -28.44 -31.30 -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) -69.18 -71.47 -2.29 [18O]2 + [18O]2(g) -69.16 -71.45 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5119,14 +5121,14 @@ 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) -15.77 -18.63 -2.86 CH4 + CH4(g) -15.81 -18.67 -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) -10.01 -13.16 -3.15 H2 + H2(g) -10.02 -13.17 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.18 -66.07 -2.89 O2 - O[18O](g) -65.88 -68.77 -2.89 O[18O] + O2(g) -63.16 -66.05 -2.89 O2 + O[18O](g) -65.86 -68.75 -2.89 O[18O] ------------------ @@ -5233,14 +5235,14 @@ 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 -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 -1.6979e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6824e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-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 @@ -5249,25 +5251,25 @@ 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] 6.494e-05 6.475e-05 [14C] 1.275e-15 1.272e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.022 Adjusted to redox equilibrium + pe = -2.000 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Electrical balance (eq) = -2.781e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5279,8 +5281,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.658e-19 - CH4 4.658e-19 4.666e-19 -18.332 -18.331 0.001 (0) +C(-4) 3.079e-19 + CH4 3.079e-19 3.084e-19 -18.512 -18.511 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -5309,13 +5311,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.659e-13 - H2 8.294e-14 8.307e-14 -13.081 -13.081 0.001 (0) +H(0) 1.496e-13 + H2 7.478e-14 7.491e-14 -13.126 -13.125 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.221 -66.221 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.620 -68.620 0.001 (0) -[13C](-4) 5.144e-21 - [13C]H4 5.144e-21 5.152e-21 -20.289 -20.288 0.001 (0) + O2 0.000e+00 0.000e+00 -66.132 -66.131 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.531 -68.530 0.001 (0) +[13C](-4) 3.400e-21 + [13C]H4 3.400e-21 3.406e-21 -20.469 -20.468 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 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -5334,8 +5336,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 1.003e-31 - [14C]H4 1.003e-31 1.004e-31 -30.999 -30.998 0.001 (0) +[14C](-4) 6.629e-32 + [14C]H4 6.629e-32 6.640e-32 -31.179 -31.178 0.001 (0) [14C](4) 1.275e-15 H[14C]O3- 1.030e-15 9.425e-16 -14.987 -15.026 -0.039 (0) [14C]O2 2.144e-16 2.148e-16 -15.669 -15.668 0.001 (0) @@ -5364,22 +5366,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.620 -68.620 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.621 -71.621 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.531 -68.530 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.532 -71.531 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.43 -20.29 -2.86 [13C]H4 + [13C]H4(g) -17.61 -20.47 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -28.14 -31.00 -2.86 [14C]H4 + [14C]H4(g) -28.32 -31.18 -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) -69.33 -71.62 -2.29 [18O]2 + [18O]2(g) -69.24 -71.53 -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] @@ -5393,14 +5395,14 @@ 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) -15.47 -18.33 -2.86 CH4 + CH4(g) -15.65 -18.51 -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) -9.93 -13.08 -3.15 H2 + H2(g) -9.98 -13.13 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.33 -66.22 -2.89 O2 - O[18O](g) -66.03 -68.92 -2.89 O[18O] + O2(g) -63.24 -66.13 -2.89 O2 + O[18O](g) -65.94 -68.83 -2.89 O[18O] ------------------ @@ -5507,14 +5509,14 @@ 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 -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 -1.6402e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6881e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5321e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7097e-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 @@ -5523,25 +5525,25 @@ 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] 6.496e-05 6.477e-05 [14C] 1.175e-15 1.171e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.036 Adjusted to redox equilibrium + pe = -2.017 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.875e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Electrical balance (eq) = -2.795e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5553,8 +5555,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.997e-19 - CH4 5.997e-19 6.007e-19 -18.222 -18.221 0.001 (0) +C(-4) 4.190e-19 + CH4 4.190e-19 4.197e-19 -18.378 -18.377 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -5583,13 +5585,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.767e-13 - H2 8.835e-14 8.849e-14 -13.054 -13.053 0.001 (0) +H(0) 1.615e-13 + H2 8.077e-14 8.090e-14 -13.093 -13.092 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.276 -66.276 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.675 -68.675 0.001 (0) -[13C](-4) 6.624e-21 - [13C]H4 6.624e-21 6.635e-21 -20.179 -20.178 0.001 (0) + O2 0.000e+00 0.000e+00 -66.198 -66.198 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.597 -68.597 0.001 (0) +[13C](-4) 4.628e-21 + [13C]H4 4.628e-21 4.635e-21 -20.335 -20.334 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) @@ -5608,8 +5610,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 1.189e-31 - [14C]H4 1.189e-31 1.191e-31 -30.925 -30.924 0.001 (0) +[14C](-4) 8.309e-32 + [14C]H4 8.309e-32 8.323e-32 -31.080 -31.080 0.001 (0) [14C](4) 1.175e-15 H[14C]O3- 9.489e-16 8.683e-16 -15.023 -15.061 -0.039 (0) [14C]O2 1.975e-16 1.979e-16 -15.704 -15.704 0.001 (0) @@ -5638,22 +5640,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.675 -68.675 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.676 -71.676 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.597 -68.597 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.598 -71.598 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.32 -20.18 -2.86 [13C]H4 + [13C]H4(g) -17.47 -20.33 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -28.06 -30.92 -2.86 [14C]H4 + [14C]H4(g) -28.22 -31.08 -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) -69.39 -71.68 -2.29 [18O]2 + [18O]2(g) -69.31 -71.60 -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] @@ -5667,14 +5669,14 @@ 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) -15.36 -18.22 -2.86 CH4 + CH4(g) -15.52 -18.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.90 -13.05 -3.15 H2 + H2(g) -9.94 -13.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.38 -66.28 -2.89 O2 - O[18O](g) -66.08 -68.98 -2.89 O[18O] + O2(g) -63.31 -66.20 -2.89 O2 + O[18O](g) -66.01 -68.90 -2.89 O[18O] ------------------ @@ -5781,14 +5783,14 @@ 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 -1.3323e-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 -1.7126e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6891e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.6613e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-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 @@ -5797,25 +5799,25 @@ 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] 6.498e-05 6.479e-05 [14C] 1.082e-15 1.079e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.094 Adjusted to redox equilibrium + pe = -2.050 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Electrical balance (eq) = -2.801e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5827,8 +5829,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.749e-18 - CH4 1.749e-18 1.751e-18 -17.757 -17.757 0.001 (0) +C(-4) 7.743e-19 + CH4 7.743e-19 7.755e-19 -18.111 -18.110 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -5857,13 +5859,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.309e-13 - H2 1.154e-13 1.156e-13 -12.938 -12.937 0.001 (0) +H(0) 1.883e-13 + H2 9.417e-14 9.433e-14 -13.026 -13.025 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.509 -66.508 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.908 -68.907 0.001 (0) -[13C](-4) 1.932e-20 - [13C]H4 1.932e-20 1.935e-20 -19.714 -19.713 0.001 (0) + O2 0.000e+00 0.000e+00 -66.332 -66.331 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.731 -68.730 0.001 (0) +[13C](-4) 8.554e-21 + [13C]H4 8.554e-21 8.568e-21 -20.068 -20.067 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 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -5882,8 +5884,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 3.194e-31 - [14C]H4 3.194e-31 3.200e-31 -30.496 -30.495 0.001 (0) +[14C](-4) 1.415e-31 + [14C]H4 1.415e-31 1.417e-31 -30.849 -30.849 0.001 (0) [14C](4) 1.082e-15 H[14C]O3- 8.742e-16 7.999e-16 -15.058 -15.097 -0.039 (0) [14C]O2 1.820e-16 1.823e-16 -15.740 -15.739 0.001 (0) @@ -5912,22 +5914,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.908 -68.907 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.909 -71.908 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.731 -68.730 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.732 -71.731 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI 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]H4(g) -17.21 -20.07 -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) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -27.63 -30.49 -2.86 [14C]H4 + [14C]H4(g) -27.99 -30.85 -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) -69.62 -71.91 -2.29 [18O]2 + [18O]2(g) -69.44 -71.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5941,14 +5943,14 @@ 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) -15.25 -18.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.79 -12.94 -3.15 H2 + H2(g) -9.88 -13.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.62 -66.51 -2.89 O2 - O[18O](g) -66.32 -69.21 -2.89 O[18O] + O2(g) -63.44 -66.33 -2.89 O2 + O[18O](g) -66.14 -69.03 -2.89 O[18O] ------------------ @@ -6055,14 +6057,14 @@ 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 -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 -1.7812e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7548e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 13C CH4(aq)/CO2(aq) 1 1.6431e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.992e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6071,25 +6073,25 @@ 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] 6.500e-05 6.481e-05 [14C] 9.970e-16 9.941e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.113 Adjusted to redox equilibrium + pe = -2.024 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -2.819e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6101,8 +6103,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.479e-18 - CH4 2.479e-18 2.483e-18 -17.606 -17.605 0.001 (0) +C(-4) 4.842e-19 + CH4 4.842e-19 4.850e-19 -18.315 -18.314 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -6131,13 +6133,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.519e-13 - H2 1.260e-13 1.262e-13 -12.900 -12.899 0.001 (0) +H(0) 1.675e-13 + H2 8.374e-14 8.388e-14 -13.077 -13.076 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.584 -66.584 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.983 -68.983 0.001 (0) -[13C](-4) 2.739e-20 - [13C]H4 2.739e-20 2.744e-20 -19.562 -19.562 0.001 (0) + 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) 5.351e-21 + [13C]H4 5.351e-21 5.360e-21 -20.272 -20.271 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.242e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -6156,8 +6158,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 4.171e-31 - [14C]H4 4.171e-31 4.178e-31 -30.380 -30.379 0.001 (0) +[14C](-4) 8.149e-32 + [14C]H4 8.149e-32 8.162e-32 -31.089 -31.088 0.001 (0) [14C](4) 9.970e-16 H[14C]O3- 8.053e-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) @@ -6186,22 +6188,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.983 -68.983 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.984 -71.984 0.001 (0) + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.70 -19.56 -2.86 [13C]H4 + [13C]H4(g) -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] [14C][18O]2(g) -19.67 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -27.52 -30.38 -2.86 [14C]H4 + [14C]H4(g) -28.23 -31.09 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -69.69 -71.98 -2.29 [18O]2 + [18O]2(g) -69.34 -71.63 -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] @@ -6215,14 +6217,14 @@ 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) -14.75 -17.61 -2.86 CH4 + CH4(g) -15.45 -18.31 -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) -9.75 -12.90 -3.15 H2 + H2(g) -9.93 -13.08 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.69 -66.58 -2.89 O2 - O[18O](g) -66.39 -69.28 -2.89 O[18O] + O2(g) -63.34 -66.23 -2.89 O2 + O[18O](g) -66.04 -68.93 -2.89 O[18O] ------------------ @@ -6329,14 +6331,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7811e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7498e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6345,25 +6347,25 @@ 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] 6.501e-05 6.482e-05 [14C] 9.185e-16 9.158e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.079 Adjusted to redox equilibrium + pe = -1.919 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.814e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6375,8 +6377,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.316e-18 - CH4 1.316e-18 1.318e-18 -17.881 -17.880 0.001 (0) +C(-4) 6.916e-20 + CH4 6.916e-20 6.928e-20 -19.160 -19.159 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -6405,13 +6407,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.150e-13 - H2 1.075e-13 1.077e-13 -12.969 -12.968 0.001 (0) +H(0) 1.030e-13 + H2 5.148e-14 5.157e-14 -13.288 -13.288 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.447 -66.446 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) -[13C](-4) 1.454e-20 - [13C]H4 1.454e-20 1.457e-20 -19.837 -19.837 0.001 (0) + O2 0.000e+00 0.000e+00 -65.807 -65.807 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.206 -68.205 0.001 (0) +[13C](-4) 7.645e-22 + [13C]H4 7.645e-22 7.657e-22 -21.117 -21.116 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 1.103e-05 -4.958 -4.957 0.001 (0) @@ -6430,8 +6432,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 2.040e-31 - [14C]H4 2.040e-31 2.043e-31 -30.690 -30.690 0.001 (0) +[14C](-4) 1.072e-32 + [14C]H4 1.072e-32 1.074e-32 -31.970 -31.969 0.001 (0) [14C](4) 9.185e-16 H[14C]O3- 7.419e-16 6.788e-16 -15.130 -15.168 -0.039 (0) [14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0) @@ -6460,22 +6462,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.847 -71.846 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.206 -68.205 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.207 -71.207 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.98 -19.84 -2.86 [13C]H4 + [13C]H4(g) -18.26 -21.12 -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) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -27.83 -30.69 -2.86 [14C]H4 + [14C]H4(g) -29.11 -31.97 -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) -69.56 -71.85 -2.29 [18O]2 + [18O]2(g) -68.92 -71.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6489,14 +6491,14 @@ 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) -15.02 -17.88 -2.86 CH4 + CH4(g) -16.30 -19.16 -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) -9.82 -12.97 -3.15 H2 + H2(g) -10.14 -13.29 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.55 -66.45 -2.89 O2 - O[18O](g) -66.25 -69.15 -2.89 O[18O] + O2(g) -62.91 -65.81 -2.89 O2 + O[18O](g) -65.61 -68.51 -2.89 O[18O] ------------------ @@ -6603,14 +6605,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.6941e-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 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6619,25 +6621,25 @@ 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] 6.503e-05 6.484e-05 [14C] 8.461e-16 8.437e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.146 Adjusted to redox equilibrium + pe = -1.985 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Electrical balance (eq) = -2.818e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6649,8 +6651,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.566e-18 - CH4 4.566e-18 4.573e-18 -17.341 -17.340 0.001 (0) +C(-4) 2.339e-19 + CH4 2.339e-19 2.343e-19 -18.631 -18.630 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -6679,13 +6681,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.935e-13 - H2 1.467e-13 1.470e-13 -12.833 -12.833 0.001 (0) +H(0) 1.396e-13 + H2 6.982e-14 6.993e-14 -13.156 -13.155 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.717 -66.716 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.116 -69.115 0.001 (0) -[13C](-4) 5.048e-20 - [13C]H4 5.048e-20 5.056e-20 -19.297 -19.296 0.001 (0) + O2 0.000e+00 0.000e+00 -66.072 -66.071 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.471 -68.470 0.001 (0) +[13C](-4) 2.586e-21 + [13C]H4 2.586e-21 2.590e-21 -20.587 -20.587 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 -4.957 0.001 (0) @@ -6704,8 +6706,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 6.521e-31 - [14C]H4 6.521e-31 6.532e-31 -30.186 -30.185 0.001 (0) +[14C](-4) 3.341e-32 + [14C]H4 3.341e-32 3.347e-32 -31.476 -31.475 0.001 (0) [14C](4) 8.461e-16 H[14C]O3- 6.834e-16 6.253e-16 -15.165 -15.204 -0.039 (0) [14C]O2 1.423e-16 1.425e-16 -15.847 -15.846 0.001 (0) @@ -6734,22 +6736,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.116 -69.115 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.117 -72.116 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.471 -68.470 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.472 -71.471 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI 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) -17.73 -20.59 -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) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -27.32 -30.18 -2.86 [14C]H4 + [14C]H4(g) -28.62 -31.48 -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) -69.83 -72.12 -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] @@ -6763,14 +6765,14 @@ 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) -14.48 -17.34 -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) -9.68 -12.83 -3.15 H2 + H2(g) -10.01 -13.16 -3.15 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 -66.72 -2.89 O2 - O[18O](g) -66.52 -69.42 -2.89 O[18O] + O2(g) -63.18 -66.07 -2.89 O2 + O[18O](g) -65.88 -68.77 -2.89 O[18O] ------------------ @@ -6877,14 +6879,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-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 -1.6777e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7748e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 1.0436e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.992e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6893,25 +6895,25 @@ 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] 6.504e-05 6.485e-05 [14C] 7.795e-16 7.772e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.173 Adjusted to redox equilibrium + pe = -2.022 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -2.832e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6923,8 +6925,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.531e-18 - CH4 7.531e-18 7.543e-18 -17.123 -17.122 0.001 (0) +C(-4) 4.599e-19 + CH4 4.599e-19 4.607e-19 -18.337 -18.337 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -6953,13 +6955,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.326e-13 - H2 1.663e-13 1.666e-13 -12.779 -12.778 0.001 (0) +H(0) 1.653e-13 + H2 8.267e-14 8.281e-14 -13.083 -13.082 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.826 -66.825 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.225 -69.224 0.001 (0) -[13C](-4) 8.328e-20 - [13C]H4 8.328e-20 8.342e-20 -19.079 -19.079 0.001 (0) + O2 0.000e+00 0.000e+00 -66.219 -66.218 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.618 -68.617 0.001 (0) +[13C](-4) 5.086e-21 + [13C]H4 5.086e-21 5.094e-21 -20.294 -20.293 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 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -6978,8 +6980,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 9.909e-31 - [14C]H4 9.909e-31 9.925e-31 -30.004 -30.003 0.001 (0) +[14C](-4) 6.051e-32 + [14C]H4 6.051e-32 6.061e-32 -31.218 -31.217 0.001 (0) [14C](4) 7.795e-16 H[14C]O3- 6.296e-16 5.761e-16 -15.201 -15.240 -0.039 (0) [14C]O2 1.311e-16 1.313e-16 -15.883 -15.882 0.001 (0) @@ -7008,22 +7010,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.225 -69.224 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.226 -72.225 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.618 -68.617 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.619 -71.618 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) -16.22 -19.08 -2.86 [13C]H4 + [13C]H4(g) -17.43 -20.29 -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) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -27.14 -30.00 -2.86 [14C]H4 + [14C]H4(g) -28.36 -31.22 -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) -69.93 -72.23 -2.29 [18O]2 + [18O]2(g) -69.33 -71.62 -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] @@ -7037,14 +7039,14 @@ 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) -15.48 -18.34 -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) -9.63 -12.78 -3.15 H2 + H2(g) -9.93 -13.08 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.93 -66.83 -2.89 O2 - O[18O](g) -66.63 -69.53 -2.89 O[18O] + O2(g) -63.33 -66.22 -2.89 O2 + O[18O](g) -66.03 -68.92 -2.89 O[18O] ------------------ @@ -7151,14 +7153,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7011e-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 -3.3307e-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 -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 @@ -7167,25 +7169,25 @@ 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] 6.505e-05 6.486e-05 [14C] 7.181e-16 7.160e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.225 Adjusted to redox equilibrium + pe = -2.091 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.471e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -2.848e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 41 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7197,8 +7199,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.963e-17 - CH4 1.963e-17 1.966e-17 -16.707 -16.706 0.001 (0) +C(-4) 1.664e-18 + CH4 1.664e-18 1.666e-18 -17.779 -17.778 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -7227,13 +7229,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.226e-13 - H2 2.113e-13 2.117e-13 -12.675 -12.674 0.001 (0) +H(0) 2.280e-13 + H2 1.140e-13 1.142e-13 -12.943 -12.942 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.034 -67.033 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.433 -69.432 0.001 (0) -[13C](-4) 2.171e-19 - [13C]H4 2.171e-19 2.175e-19 -18.663 -18.663 0.001 (0) + O2 0.000e+00 0.000e+00 -66.498 -66.497 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.897 -68.896 0.001 (0) +[13C](-4) 1.840e-20 + [13C]H4 1.840e-20 1.843e-20 -19.735 -19.734 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 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -7252,8 +7254,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 2.379e-30 - [14C]H4 2.379e-30 2.383e-30 -29.624 -29.623 0.001 (0) +[14C](-4) 2.016e-31 + [14C]H4 2.016e-31 2.020e-31 -30.695 -30.695 0.001 (0) [14C](4) 7.181e-16 H[14C]O3- 5.800e-16 5.307e-16 -15.237 -15.275 -0.039 (0) [14C]O2 1.207e-16 1.209e-16 -15.918 -15.917 0.001 (0) @@ -7282,22 +7284,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.433 -69.432 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.434 -72.433 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.897 -68.896 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.898 -71.897 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.80 -18.66 -2.86 [13C]H4 + [13C]H4(g) -16.87 -19.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -26.76 -29.62 -2.86 [14C]H4 + [14C]H4(g) -27.83 -30.69 -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) -70.14 -72.43 -2.29 [18O]2 + [18O]2(g) -69.61 -71.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7311,14 +7313,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.85 -16.71 -2.86 CH4 + CH4(g) -14.92 -17.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.52 -12.67 -3.15 H2 + H2(g) -9.79 -12.94 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.14 -67.03 -2.89 O2 - O[18O](g) -66.84 -69.73 -2.89 O[18O] + O2(g) -63.60 -66.50 -2.89 O2 + O[18O](g) -66.30 -69.20 -2.89 O[18O] ------------------ @@ -7425,14 +7427,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.9041e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5681e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 1.3323e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7441,25 +7443,25 @@ 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] 6.506e-05 6.487e-05 [14C] 6.615e-16 6.596e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.211 Adjusted to redox equilibrium + pe = -2.087 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.854e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7471,8 +7473,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.513e-17 - CH4 1.513e-17 1.515e-17 -16.820 -16.819 0.001 (0) +C(-4) 1.544e-18 + CH4 1.544e-18 1.546e-18 -17.811 -17.811 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -7501,13 +7503,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.960e-13 - H2 1.980e-13 1.983e-13 -12.703 -12.703 0.001 (0) +H(0) 2.238e-13 + H2 1.119e-13 1.121e-13 -12.951 -12.950 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.977 -66.976 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.376 -69.375 0.001 (0) -[13C](-4) 1.674e-19 - [13C]H4 1.674e-19 1.676e-19 -18.776 -18.776 0.001 (0) + O2 0.000e+00 0.000e+00 -66.482 -66.481 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.881 -68.880 0.001 (0) +[13C](-4) 1.708e-20 + [13C]H4 1.708e-20 1.711e-20 -19.768 -19.767 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-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) @@ -7526,8 +7528,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.689e-30 - [14C]H4 1.689e-30 1.692e-30 -29.772 -29.772 0.001 (0) +[14C](-4) 1.724e-31 + [14C]H4 1.724e-31 1.727e-31 -30.764 -30.763 0.001 (0) [14C](4) 6.615e-16 H[14C]O3- 5.343e-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) @@ -7556,22 +7558,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.376 -69.375 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.377 -72.377 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.881 -68.880 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.882 -71.881 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.92 -18.78 -2.86 [13C]H4 + [13C]H4(g) -16.91 -19.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -26.91 -29.77 -2.86 [14C]H4 + [14C]H4(g) -27.90 -30.76 -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) -70.09 -72.38 -2.29 [18O]2 + [18O]2(g) -69.59 -71.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7585,14 +7587,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.96 -16.82 -2.86 CH4 + CH4(g) -14.95 -17.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.55 -12.70 -3.15 H2 + H2(g) -9.80 -12.95 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.08 -66.98 -2.89 O2 - O[18O](g) -66.78 -69.68 -2.89 O[18O] + O2(g) -63.59 -66.48 -2.89 O2 + O[18O](g) -66.29 -69.18 -2.89 O[18O] ------------------ @@ -7699,14 +7701,14 @@ 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 -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 -1.6935e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6246e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 13C CH4(aq)/CO2(aq) 1 5.107e-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 @@ -7715,25 +7717,25 @@ 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] 6.507e-05 6.488e-05 [14C] 6.094e-16 6.076e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.216 Adjusted to redox equilibrium + pe = -2.102 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.850e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7745,8 +7747,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.647e-17 - CH4 1.647e-17 1.650e-17 -16.783 -16.783 0.001 (0) +C(-4) 2.013e-18 + CH4 2.013e-18 2.016e-18 -17.696 -17.695 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -7775,13 +7777,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.045e-13 - H2 2.022e-13 2.026e-13 -12.694 -12.693 0.001 (0) +H(0) 2.392e-13 + H2 1.196e-13 1.198e-13 -12.922 -12.922 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) 1.822e-19 - [13C]H4 1.822e-19 1.825e-19 -18.739 -18.739 0.001 (0) + O2 0.000e+00 0.000e+00 -66.539 -66.539 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.938 -68.937 0.001 (0) +[13C](-4) 2.227e-20 + [13C]H4 2.227e-20 2.231e-20 -19.652 -19.652 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 1.104e-05 -4.958 -4.957 0.001 (0) @@ -7800,8 +7802,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.694e-30 - [14C]H4 1.694e-30 1.697e-30 -29.771 -29.770 0.001 (0) +[14C](-4) 2.071e-31 + [14C]H4 2.071e-31 2.074e-31 -30.684 -30.683 0.001 (0) [14C](4) 6.094e-16 H[14C]O3- 4.922e-16 4.504e-16 -15.308 -15.346 -0.039 (0) [14C]O2 1.025e-16 1.026e-16 -15.989 -15.989 0.001 (0) @@ -7830,22 +7832,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.395 -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 -68.938 -68.937 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.939 -71.939 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI 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) -16.79 -19.65 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -26.91 -29.77 -2.86 [14C]H4 + [14C]H4(g) -27.82 -30.68 -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) -70.10 -72.39 -2.29 [18O]2 + [18O]2(g) -69.65 -71.94 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7859,14 +7861,14 @@ 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) -14.84 -17.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.54 -12.69 -3.15 H2 + H2(g) -9.77 -12.92 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.10 -66.99 -2.89 O2 - O[18O](g) -66.80 -69.69 -2.89 O[18O] + O2(g) -63.65 -66.54 -2.89 O2 + O[18O](g) -66.35 -69.24 -2.89 O[18O] ------------------ @@ -7973,14 +7975,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-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 -1.5391e-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 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-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 @@ -7989,25 +7991,25 @@ 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] 6.508e-05 6.489e-05 [14C] 5.614e-16 5.597e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.184 Adjusted to redox equilibrium + pe = -2.077 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.472e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -2.844e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8019,8 +8021,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.132e-18 - CH4 9.132e-18 9.147e-18 -17.039 -17.039 0.001 (0) +C(-4) 1.272e-18 + CH4 1.272e-18 1.274e-18 -17.896 -17.895 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -8049,13 +8051,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.490e-13 - H2 1.745e-13 1.748e-13 -12.758 -12.757 0.001 (0) +H(0) 2.132e-13 + H2 1.066e-13 1.068e-13 -12.972 -12.971 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.868 -66.867 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.267 -69.266 0.001 (0) -[13C](-4) 1.010e-19 - [13C]H4 1.010e-19 1.012e-19 -18.995 -18.995 0.001 (0) + O2 0.000e+00 0.000e+00 -66.440 -66.439 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.838 -68.838 0.001 (0) +[13C](-4) 1.407e-20 + [13C]H4 1.407e-20 1.410e-20 -19.852 -19.851 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-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) @@ -8074,8 +8076,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 8.653e-31 - [14C]H4 8.653e-31 8.668e-31 -30.063 -30.062 0.001 (0) +[14C](-4) 1.205e-31 + [14C]H4 1.205e-31 1.207e-31 -30.919 -30.918 0.001 (0) [14C](4) 5.614e-16 H[14C]O3- 4.534e-16 4.149e-16 -15.343 -15.382 -0.039 (0) [14C]O2 9.440e-17 9.455e-17 -16.025 -16.024 0.001 (0) @@ -8104,22 +8106,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.267 -69.266 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.268 -72.267 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.838 -68.838 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.840 -71.839 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) -16.13 -18.99 -2.86 [13C]H4 + [13C]H4(g) -16.99 -19.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -27.20 -30.06 -2.86 [14C]H4 + [14C]H4(g) -28.06 -30.92 -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) -69.98 -72.27 -2.29 [18O]2 + [18O]2(g) -69.55 -71.84 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8133,14 +8135,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.18 -17.04 -2.86 CH4 + CH4(g) -15.03 -17.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.61 -12.76 -3.15 H2 + H2(g) -9.82 -12.97 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.97 -66.87 -2.89 O2 - O[18O](g) -66.67 -69.57 -2.89 O[18O] + O2(g) -63.55 -66.44 -2.89 O2 + O[18O](g) -66.25 -69.14 -2.89 O[18O] ------------------ @@ -8247,14 +8249,14 @@ 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 -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 -1.6264e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7522e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 1.7764e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-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 @@ -8263,25 +8265,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.172e-16 5.157e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.180 Adjusted to redox equilibrium + pe = -2.072 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.472e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -2.846e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8293,8 +8295,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.554e-18 - CH4 8.554e-18 8.569e-18 -17.068 -17.067 0.001 (0) +C(-4) 1.156e-18 + CH4 1.156e-18 1.158e-18 -17.937 -17.936 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -8323,13 +8325,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.434e-13 - H2 1.717e-13 1.720e-13 -12.765 -12.765 0.001 (0) +H(0) 2.082e-13 + H2 1.041e-13 1.043e-13 -12.983 -12.982 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.853 -66.853 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.252 -69.252 0.001 (0) -[13C](-4) 9.467e-20 - [13C]H4 9.467e-20 9.483e-20 -19.024 -19.023 0.001 (0) + O2 0.000e+00 0.000e+00 -66.419 -66.418 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.818 -68.817 0.001 (0) +[13C](-4) 1.279e-20 + [13C]H4 1.279e-20 1.281e-20 -19.893 -19.892 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) @@ -8348,8 +8350,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 7.468e-31 - [14C]H4 7.468e-31 7.480e-31 -30.127 -30.126 0.001 (0) +[14C](-4) 1.009e-31 + [14C]H4 1.009e-31 1.011e-31 -30.996 -30.995 0.001 (0) [14C](4) 5.172e-16 H[14C]O3- 4.177e-16 3.822e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001 (0) @@ -8378,22 +8380,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.252 -69.252 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.253 -72.253 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.818 -68.817 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.819 -71.818 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.16 -19.02 -2.86 [13C]H4 + [13C]H4(g) -17.03 -19.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -27.27 -30.13 -2.86 [14C]H4 + [14C]H4(g) -28.14 -31.00 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -69.96 -72.25 -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] @@ -8407,14 +8409,14 @@ 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) -14.21 -17.07 -2.86 CH4 + CH4(g) -15.08 -17.94 -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) -9.61 -12.76 -3.15 H2 + H2(g) -9.83 -12.98 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.96 -66.85 -2.89 O2 - O[18O](g) -66.66 -69.55 -2.89 O[18O] + O2(g) -63.53 -66.42 -2.89 O2 + O[18O](g) -66.23 -69.12 -2.89 O[18O] ------------------ @@ -8521,14 +8523,14 @@ 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 -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 -1.6426e-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 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8537,25 +8539,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.764e-16 4.750e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.121 Adjusted to redox equilibrium + pe = -1.989 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.471e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.846e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8567,8 +8569,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.891e-18 - CH4 2.891e-18 2.896e-18 -17.539 -17.538 0.001 (0) +C(-4) 2.538e-19 + CH4 2.538e-19 2.542e-19 -18.596 -18.595 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -8597,13 +8599,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.618e-13 - H2 1.309e-13 1.311e-13 -12.883 -12.882 0.001 (0) +H(0) 1.425e-13 + H2 7.125e-14 7.137e-14 -13.147 -13.146 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.618 -66.617 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.017 -69.016 0.001 (0) -[13C](-4) 3.200e-20 - [13C]H4 3.200e-20 3.206e-20 -19.495 -19.494 0.001 (0) + O2 0.000e+00 0.000e+00 -66.090 -66.089 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.488 -68.488 0.001 (0) +[13C](-4) 2.809e-21 + [13C]H4 2.809e-21 2.813e-21 -20.551 -20.551 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 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -8622,8 +8624,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 2.325e-31 - [14C]H4 2.325e-31 2.329e-31 -30.634 -30.633 0.001 (0) +[14C](-4) 2.041e-32 + [14C]H4 2.041e-32 2.044e-32 -31.690 -31.689 0.001 (0) [14C](4) 4.764e-16 H[14C]O3- 3.848e-16 3.521e-16 -15.415 -15.453 -0.039 (0) [14C]O2 8.011e-17 8.024e-17 -16.096 -16.096 0.001 (0) @@ -8652,22 +8654,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.017 -69.016 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.018 -72.017 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.488 -68.488 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.490 -71.489 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 + [13C]H4(g) -17.69 -20.55 -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) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -27.77 -30.63 -2.86 [14C]H4 + [14C]H4(g) -28.83 -31.69 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -69.73 -72.02 -2.29 [18O]2 + [18O]2(g) -69.20 -71.49 -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] @@ -8681,14 +8683,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.68 -17.54 -2.86 CH4 + CH4(g) -15.73 -18.59 -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) -9.73 -12.88 -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) -63.72 -66.62 -2.89 O2 - O[18O](g) -66.42 -69.32 -2.89 O[18O] + O2(g) -63.20 -66.09 -2.89 O2 + O[18O](g) -65.90 -68.79 -2.89 O[18O] ------------------ @@ -8795,14 +8797,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-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 -1.7644e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8797e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.5876e-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 @@ -8811,25 +8813,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.511e-05 6.492e-05 [14C] 4.389e-16 4.376e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.134 Adjusted to redox equilibrium + pe = -2.031 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -2.846e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8841,8 +8843,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.612e-18 - CH4 3.612e-18 3.618e-18 -17.442 -17.442 0.001 (0) +C(-4) 5.477e-19 + CH4 5.477e-19 5.486e-19 -18.261 -18.261 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -8871,13 +8873,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.768e-13 - H2 1.384e-13 1.386e-13 -12.859 -12.858 0.001 (0) +H(0) 1.727e-13 + H2 8.637e-14 8.651e-14 -13.064 -13.063 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.666 -66.665 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.065 -69.064 0.001 (0) -[13C](-4) 3.998e-20 - [13C]H4 3.998e-20 4.005e-20 -19.398 -19.397 0.001 (0) + O2 0.000e+00 0.000e+00 -66.257 -66.256 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.656 -68.655 0.001 (0) +[13C](-4) 6.063e-21 + [13C]H4 6.063e-21 6.073e-21 -20.217 -20.217 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) @@ -8896,8 +8898,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 2.676e-31 - [14C]H4 2.676e-31 2.680e-31 -30.573 -30.572 0.001 (0) +[14C](-4) 4.058e-32 + [14C]H4 4.058e-32 4.065e-32 -31.392 -31.391 0.001 (0) [14C](4) 4.389e-16 H[14C]O3- 3.545e-16 3.244e-16 -15.450 -15.489 -0.039 (0) [14C]O2 7.380e-17 7.392e-17 -16.132 -16.131 0.001 (0) @@ -8926,22 +8928,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.065 -69.064 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.066 -72.065 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.656 -68.655 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.657 -71.656 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.54 -19.40 -2.86 [13C]H4 + [13C]H4(g) -17.36 -20.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -27.71 -30.57 -2.86 [14C]H4 + [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -69.78 -72.07 -2.29 [18O]2 + [18O]2(g) -69.37 -71.66 -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] @@ -8955,14 +8957,14 @@ 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) -14.58 -17.44 -2.86 CH4 + CH4(g) -15.40 -18.26 -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) -9.71 -12.86 -3.15 H2 + H2(g) -9.91 -13.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.77 -66.67 -2.89 O2 - O[18O](g) -66.47 -69.37 -2.89 O[18O] + O2(g) -63.36 -66.26 -2.89 O2 + O[18O](g) -66.06 -68.96 -2.89 O[18O] ------------------ @@ -9069,14 +9071,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7342e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7771e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 1.954e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9085,25 +9087,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.512e-05 6.493e-05 [14C] 4.043e-16 4.031e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.163 Adjusted to redox equilibrium + pe = -2.062 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.471e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 53 + Electrical balance (eq) = -2.850e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 41 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9115,8 +9117,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.210e-18 - CH4 6.210e-18 6.220e-18 -17.207 -17.206 0.001 (0) +C(-4) 9.762e-19 + CH4 9.762e-19 9.778e-19 -18.010 -18.010 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -9145,13 +9147,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.170e-13 - H2 1.585e-13 1.587e-13 -12.800 -12.799 0.001 (0) +H(0) 1.996e-13 + H2 9.979e-14 9.995e-14 -13.001 -13.000 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.784 -66.783 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.183 -69.182 0.001 (0) -[13C](-4) 6.875e-20 - [13C]H4 6.875e-20 6.886e-20 -19.163 -19.162 0.001 (0) + O2 0.000e+00 0.000e+00 -66.382 -66.381 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.781 -68.780 0.001 (0) +[13C](-4) 1.081e-20 + [13C]H4 1.081e-20 1.082e-20 -19.966 -19.966 0.001 (0) [13C](4) 6.512e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) @@ -9170,8 +9172,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 4.238e-31 - [14C]H4 4.238e-31 4.245e-31 -30.373 -30.372 0.001 (0) +[14C](-4) 6.662e-32 + [14C]H4 6.662e-32 6.673e-32 -31.176 -31.176 0.001 (0) [14C](4) 4.043e-16 H[14C]O3- 3.266e-16 2.988e-16 -15.486 -15.525 -0.039 (0) [14C]O2 6.798e-17 6.810e-17 -16.168 -16.167 0.001 (0) @@ -9200,22 +9202,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.183 -69.182 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.184 -72.183 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.781 -68.780 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.782 -71.781 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.30 -19.16 -2.86 [13C]H4 + [13C]H4(g) -17.11 -19.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -27.51 -30.37 -2.86 [14C]H4 + [14C]H4(g) -28.32 -31.18 -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) -69.89 -72.18 -2.29 [18O]2 + [18O]2(g) -69.49 -71.78 -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] @@ -9229,14 +9231,14 @@ 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) -14.35 -17.21 -2.86 CH4 + CH4(g) -15.15 -18.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.65 -12.80 -3.15 H2 + H2(g) -9.85 -13.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.89 -66.78 -2.89 O2 - O[18O](g) -66.59 -69.48 -2.89 O[18O] + O2(g) -63.49 -66.38 -2.89 O2 + O[18O](g) -66.19 -69.08 -2.89 O[18O] ------------------ @@ -9343,14 +9345,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-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 -1.7628e-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 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.1054e-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 @@ -9359,25 +9361,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.512e-05 6.493e-05 [14C] 3.725e-16 3.714e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.160 Adjusted to redox equilibrium + pe = -2.043 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Electrical balance (eq) = -2.851e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9389,8 +9391,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.879e-18 - CH4 5.879e-18 5.888e-18 -17.231 -17.230 0.001 (0) +C(-4) 6.824e-19 + CH4 6.824e-19 6.835e-19 -18.166 -18.165 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -9419,13 +9421,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.126e-13 - H2 1.563e-13 1.566e-13 -12.806 -12.805 0.001 (0) +H(0) 1.825e-13 + H2 9.124e-14 9.139e-14 -13.040 -13.039 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.772 -66.771 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.171 -69.170 0.001 (0) -[13C](-4) 6.509e-20 - [13C]H4 6.509e-20 6.519e-20 -19.187 -19.186 0.001 (0) + O2 0.000e+00 0.000e+00 -66.304 -66.304 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.703 -68.703 0.001 (0) +[13C](-4) 7.555e-21 + [13C]H4 7.555e-21 7.568e-21 -20.122 -20.121 0.001 (0) [13C](4) 6.512e-05 H[13C]O3- 5.252e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -9444,8 +9446,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 3.696e-31 - [14C]H4 3.696e-31 3.702e-31 -30.432 -30.432 0.001 (0) +[14C](-4) 4.290e-32 + [14C]H4 4.290e-32 4.297e-32 -31.368 -31.367 0.001 (0) [14C](4) 3.725e-16 H[14C]O3- 3.008e-16 2.753e-16 -15.522 -15.560 -0.039 (0) [14C]O2 6.263e-17 6.273e-17 -16.203 -16.203 0.001 (0) @@ -9474,22 +9476,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.171 -69.170 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.172 -72.171 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.703 -68.703 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.704 -71.704 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI 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) -17.26 -20.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -27.57 -30.43 -2.86 [14C]H4 + [14C]H4(g) -28.51 -31.37 -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) -69.88 -72.17 -2.29 [18O]2 + [18O]2(g) -69.41 -71.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9503,14 +9505,14 @@ 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) -14.37 -17.23 -2.86 CH4 + CH4(g) -15.31 -18.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.66 -12.81 -3.15 H2 + H2(g) -9.89 -13.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.88 -66.77 -2.89 O2 - O[18O](g) -66.58 -69.47 -2.89 O[18O] + O2(g) -63.41 -66.30 -2.89 O2 + O[18O](g) -66.11 -69.00 -2.89 O[18O] ------------------ @@ -9617,14 +9619,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.763e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.83e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9633,25 +9635,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.513e-05 6.494e-05 [14C] 3.431e-16 3.421e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.114 Adjusted to redox equilibrium + pe = -1.970 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -2.855e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9663,8 +9665,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.538e-18 - CH4 2.538e-18 2.542e-18 -17.596 -17.595 0.001 (0) +C(-4) 1.788e-19 + CH4 1.788e-19 1.791e-19 -18.748 -18.747 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -9693,13 +9695,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.534e-13 - H2 1.267e-13 1.269e-13 -12.897 -12.896 0.001 (0) +H(0) 1.306e-13 + H2 6.528e-14 6.539e-14 -13.185 -13.184 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.590 -66.589 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.989 -68.988 0.001 (0) -[13C](-4) 2.810e-20 - [13C]H4 2.810e-20 2.815e-20 -19.551 -19.551 0.001 (0) + O2 0.000e+00 0.000e+00 -66.014 -66.013 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.412 -68.412 0.001 (0) +[13C](-4) 1.980e-21 + [13C]H4 1.980e-21 1.983e-21 -20.703 -20.703 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 1.105e-05 -4.957 -4.957 0.001 (0) @@ -9718,8 +9720,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.310e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.470e-31 - [14C]H4 1.470e-31 1.472e-31 -30.833 -30.832 0.001 (0) +[14C](-4) 1.036e-32 + [14C]H4 1.036e-32 1.037e-32 -31.985 -31.984 0.001 (0) [14C](4) 3.431e-16 H[14C]O3- 2.771e-16 2.536e-16 -15.557 -15.596 -0.039 (0) [14C]O2 5.770e-17 5.779e-17 -16.239 -16.238 0.001 (0) @@ -9748,22 +9750,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.989 -68.988 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.990 -71.989 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.412 -68.412 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.414 -71.413 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.69 -19.55 -2.86 [13C]H4 + [13C]H4(g) -17.84 -20.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 + [14C]H4(g) -29.12 -31.98 -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) -69.70 -71.99 -2.29 [18O]2 + [18O]2(g) -69.12 -71.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9777,14 +9779,14 @@ 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) -14.73 -17.59 -2.86 CH4 + CH4(g) -15.89 -18.75 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.75 -12.90 -3.15 H2 + H2(g) -10.03 -13.18 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.70 -66.59 -2.89 O2 - O[18O](g) -66.40 -69.29 -2.89 O[18O] + O2(g) -63.12 -66.01 -2.89 O2 + O[18O](g) -65.82 -68.71 -2.89 O[18O] ------------------ @@ -9891,14 +9893,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-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 -1.6929e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6857e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1546e-11 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 @@ -9907,25 +9909,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.513e-05 6.494e-05 [14C] 3.161e-16 3.152e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.119 Adjusted to redox equilibrium + pe = -1.981 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.471e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 74 + Electrical balance (eq) = -2.843e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9937,8 +9939,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.750e-18 - CH4 2.750e-18 2.754e-18 -17.561 -17.560 0.001 (0) +C(-4) 2.190e-19 + CH4 2.190e-19 2.193e-19 -18.660 -18.659 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -9967,13 +9969,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.585e-13 - H2 1.293e-13 1.295e-13 -12.888 -12.888 0.001 (0) +H(0) 1.374e-13 + H2 6.868e-14 6.879e-14 -13.163 -13.162 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.607 -66.606 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.006 -69.005 0.001 (0) -[13C](-4) 3.045e-20 - [13C]H4 3.045e-20 3.050e-20 -19.516 -19.516 0.001 (0) + O2 0.000e+00 0.000e+00 -66.058 -66.057 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.456 -68.456 0.001 (0) +[13C](-4) 2.425e-21 + [13C]H4 2.425e-21 2.429e-21 -20.615 -20.615 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.807e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -9992,8 +9994,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.467e-31 - [14C]H4 1.467e-31 1.470e-31 -30.834 -30.833 0.001 (0) +[14C](-4) 1.168e-32 + [14C]H4 1.168e-32 1.170e-32 -31.932 -31.932 0.001 (0) [14C](4) 3.161e-16 H[14C]O3- 2.553e-16 2.336e-16 -15.593 -15.632 -0.039 (0) [14C]O2 5.315e-17 5.324e-17 -16.274 -16.274 0.001 (0) @@ -10022,22 +10024,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.006 -69.005 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.007 -72.006 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.456 -68.456 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.458 -71.457 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.66 -19.52 -2.86 [13C]H4 + [13C]H4(g) -17.75 -20.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 + [14C]H4(g) -29.07 -31.93 -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) -69.72 -72.01 -2.29 [18O]2 + [18O]2(g) -69.17 -71.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10051,14 +10053,14 @@ 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) -14.70 -17.56 -2.86 CH4 + CH4(g) -15.80 -18.66 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.74 -12.89 -3.15 H2 + H2(g) -10.01 -13.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.71 -66.61 -2.89 O2 - O[18O](g) -66.41 -69.31 -2.89 O[18O] + O2(g) -63.16 -66.06 -2.89 O2 + O[18O](g) -65.86 -68.76 -2.89 O[18O] ------------------ @@ -10165,14 +10167,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7583e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8845e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.4377e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-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 @@ -10181,25 +10183,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.514e-05 6.495e-05 [14C] 2.912e-16 2.903e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.114 Adjusted to redox equilibrium + pe = -2.035 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Electrical balance (eq) = -2.854e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10211,8 +10213,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.516e-18 - CH4 2.516e-18 2.521e-18 -17.599 -17.599 0.001 (0) +C(-4) 5.834e-19 + CH4 5.834e-19 5.844e-19 -18.234 -18.233 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -10241,13 +10243,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.529e-13 - H2 1.264e-13 1.267e-13 -12.898 -12.897 0.001 (0) +H(0) 1.755e-13 + H2 8.774e-14 8.788e-14 -13.057 -13.056 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.588 -66.587 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.987 -68.986 0.001 (0) -[13C](-4) 2.787e-20 - [13C]H4 2.787e-20 2.791e-20 -19.555 -19.554 0.001 (0) + O2 0.000e+00 0.000e+00 -66.270 -66.270 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.669 -68.669 0.001 (0) +[13C](-4) 6.461e-21 + [13C]H4 6.461e-21 6.472e-21 -20.190 -20.189 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 -4.957 -4.957 0.001 (0) @@ -10266,8 +10268,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.237e-31 - [14C]H4 1.237e-31 1.239e-31 -30.908 -30.907 0.001 (0) +[14C](-4) 2.868e-32 + [14C]H4 2.868e-32 2.873e-32 -31.542 -31.542 0.001 (0) [14C](4) 2.912e-16 H[14C]O3- 2.352e-16 2.152e-16 -15.629 -15.667 -0.039 (0) [14C]O2 4.896e-17 4.904e-17 -16.310 -16.309 0.001 (0) @@ -10296,22 +10298,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.987 -68.986 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.988 -71.987 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.669 -68.669 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.670 -71.670 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) -16.69 -19.55 -2.86 [13C]H4 + [13C]H4(g) -17.33 -20.19 -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) -20.21 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -28.05 -30.91 -2.86 [14C]H4 + [14C]H4(g) -28.68 -31.54 -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) -69.70 -71.99 -2.29 [18O]2 + [18O]2(g) -69.38 -71.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10325,14 +10327,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.74 -17.60 -2.86 CH4 + CH4(g) -15.37 -18.23 -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) -9.75 -12.90 -3.15 H2 + H2(g) -9.91 -13.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.69 -66.59 -2.89 O2 - O[18O](g) -66.39 -69.29 -2.89 O[18O] + O2(g) -63.38 -66.27 -2.89 O2 + O[18O](g) -66.08 -68.97 -2.89 O[18O] ------------------ @@ -10439,14 +10441,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-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 -1.7226e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7097e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -4.774e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10455,25 +10457,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.514e-05 6.495e-05 [14C] 2.683e-16 2.675e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.112 Adjusted to redox equilibrium + pe = -1.994 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Electrical balance (eq) = -2.855e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10485,8 +10487,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.414e-18 - CH4 2.414e-18 2.418e-18 -17.617 -17.617 0.001 (0) +C(-4) 2.760e-19 + CH4 2.760e-19 2.764e-19 -18.559 -18.558 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -10515,13 +10517,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.503e-13 - H2 1.251e-13 1.253e-13 -12.903 -12.902 0.001 (0) +H(0) 1.455e-13 + H2 7.276e-14 7.288e-14 -13.138 -13.137 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.579 -66.578 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.978 -68.977 0.001 (0) -[13C](-4) 2.673e-20 - [13C]H4 2.673e-20 2.678e-20 -19.573 -19.572 0.001 (0) + O2 0.000e+00 0.000e+00 -66.108 -66.107 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.507 -68.506 0.001 (0) +[13C](-4) 3.057e-21 + [13C]H4 3.057e-21 3.062e-21 -20.515 -20.514 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 -4.957 -4.957 0.001 (0) @@ -10540,8 +10542,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.093e-31 - [14C]H4 1.093e-31 1.095e-31 -30.961 -30.961 0.001 (0) +[14C](-4) 1.250e-32 + [14C]H4 1.250e-32 1.252e-32 -31.903 -31.902 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 4.511e-17 4.518e-17 -16.346 -16.345 0.001 (0) @@ -10570,22 +10572,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.978 -68.977 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.979 -71.978 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.507 -68.506 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.508 -71.507 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) -16.71 -19.57 -2.86 [13C]H4 + [13C]H4(g) -17.65 -20.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 - [14C]H4(g) -28.10 -30.96 -2.86 [14C]H4 + [14C]H4(g) -29.04 -31.90 -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) -69.69 -71.98 -2.29 [18O]2 + [18O]2(g) -69.22 -71.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10599,14 +10601,14 @@ 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) -14.76 -17.62 -2.86 CH4 + CH4(g) -15.70 -18.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.75 -12.90 -3.15 H2 + H2(g) -9.99 -13.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.69 -66.58 -2.89 O2 - O[18O](g) -66.39 -69.28 -2.89 O[18O] + O2(g) -63.21 -66.11 -2.89 O2 + O[18O](g) -65.91 -68.81 -2.89 O[18O] ------------------ @@ -10713,14 +10715,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.8678e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7319e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-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 @@ -10729,25 +10731,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.515e-05 6.496e-05 [14C] 2.471e-16 2.464e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.140 Adjusted to redox equilibrium + pe = -1.983 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -2.859e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10759,8 +10761,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.041e-18 - CH4 4.041e-18 4.047e-18 -17.394 -17.393 0.001 (0) +C(-4) 2.265e-19 + CH4 2.265e-19 2.268e-19 -18.645 -18.644 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -10789,13 +10791,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.847e-13 - H2 1.423e-13 1.426e-13 -12.847 -12.846 0.001 (0) +H(0) 1.385e-13 + H2 6.926e-14 6.937e-14 -13.160 -13.159 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.691 -66.690 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.090 -69.089 0.001 (0) -[13C](-4) 4.476e-20 - [13C]H4 4.476e-20 4.483e-20 -19.349 -19.348 0.001 (0) + O2 0.000e+00 0.000e+00 -66.065 -66.064 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.464 -68.463 0.001 (0) +[13C](-4) 2.508e-21 + [13C]H4 2.508e-21 2.513e-21 -20.601 -20.600 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.254e-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) @@ -10814,8 +10816,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.686e-31 - [14C]H4 1.686e-31 1.688e-31 -30.773 -30.773 0.001 (0) +[14C](-4) 9.447e-33 + [14C]H4 9.447e-33 9.463e-33 -32.025 -32.024 0.001 (0) [14C](4) 2.471e-16 H[14C]O3- 1.996e-16 1.826e-16 -15.700 -15.738 -0.039 (0) [14C]O2 4.155e-17 4.162e-17 -16.381 -16.381 0.001 (0) @@ -10844,22 +10846,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.090 -69.089 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.091 -72.090 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.464 -68.463 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.465 -71.464 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.49 -19.35 -2.86 [13C]H4 + [13C]H4(g) -17.74 -20.60 -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) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -29.16 -32.02 -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) -69.80 -72.09 -2.29 [18O]2 + [18O]2(g) -69.17 -71.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10873,14 +10875,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.53 -17.39 -2.86 CH4 + CH4(g) -15.78 -18.64 -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) -9.70 -12.85 -3.15 H2 + H2(g) -10.01 -13.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.80 -66.69 -2.89 O2 - O[18O](g) -66.50 -69.39 -2.89 O[18O] + O2(g) -63.17 -66.06 -2.89 O2 + O[18O](g) -65.87 -68.76 -2.89 O[18O] ------------------ @@ -10987,14 +10989,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.6092e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.79e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11003,25 +11005,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.515e-05 6.496e-05 [14C] 2.277e-16 2.270e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.126 Adjusted to redox equilibrium + pe = -1.957 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -2.867e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11033,8 +11035,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.164e-18 - CH4 3.164e-18 3.169e-18 -17.500 -17.499 0.001 (0) +C(-4) 1.391e-19 + CH4 1.391e-19 1.394e-19 -18.857 -18.856 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -11063,13 +11065,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.678e-13 - H2 1.339e-13 1.341e-13 -12.873 -12.873 0.001 (0) +H(0) 1.226e-13 + H2 6.132e-14 6.142e-14 -13.212 -13.212 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.637 -66.637 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.036 -69.036 0.001 (0) -[13C](-4) 3.504e-20 - [13C]H4 3.504e-20 3.510e-20 -19.455 -19.455 0.001 (0) + O2 0.000e+00 0.000e+00 -65.959 -65.958 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.358 -68.357 0.001 (0) +[13C](-4) 1.541e-21 + [13C]H4 1.541e-21 1.544e-21 -20.812 -20.811 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) @@ -11088,8 +11090,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.216e-31 - [14C]H4 1.216e-31 1.218e-31 -30.915 -30.914 0.001 (0) +[14C](-4) 5.347e-33 + [14C]H4 5.347e-33 5.356e-33 -32.272 -32.271 0.001 (0) [14C](4) 2.277e-16 H[14C]O3- 1.839e-16 1.682e-16 -15.735 -15.774 -0.039 (0) [14C]O2 3.828e-17 3.834e-17 -16.417 -16.416 0.001 (0) @@ -11118,22 +11120,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.036 -69.036 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.037 -72.037 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.358 -68.357 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.359 -71.358 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.59 -19.45 -2.86 [13C]H4 + [13C]H4(g) -17.95 -20.81 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -28.05 -30.91 -2.86 [14C]H4 + [14C]H4(g) -29.41 -32.27 -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) -69.75 -72.04 -2.29 [18O]2 + [18O]2(g) -69.07 -71.36 -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] @@ -11147,14 +11149,14 @@ 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) -14.64 -17.50 -2.86 CH4 + CH4(g) -16.00 -18.86 -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) -9.72 -12.87 -3.15 H2 + H2(g) -10.06 -13.21 -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) -63.74 -66.64 -2.89 O2 - O[18O](g) -66.44 -69.34 -2.89 O[18O] + O2(g) -63.07 -65.96 -2.89 O2 + O[18O](g) -65.77 -68.66 -2.89 O[18O] ------------------ @@ -11261,14 +11263,14 @@ 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 -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 -1.7674e-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 13C CH4(aq)/CO2(aq) 1 1.4433e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0658e-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 @@ -11277,24 +11279,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.515e-05 6.496e-05 [14C] 2.097e-16 2.091e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.081 Adjusted to redox equilibrium + pe = -1.883 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -2.862e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11307,8 +11309,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.367e-18 - CH4 1.367e-18 1.369e-18 -17.864 -17.863 0.001 (0) +C(-4) 3.594e-20 + CH4 3.594e-20 3.600e-20 -19.444 -19.444 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -11337,13 +11339,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.171e-13 - H2 1.086e-13 1.087e-13 -12.964 -12.964 0.001 (0) +H(0) 8.742e-14 + H2 4.371e-14 4.378e-14 -13.359 -13.359 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.455 -66.454 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.854 -68.853 0.001 (0) -[13C](-4) 1.514e-20 - [13C]H4 1.514e-20 1.517e-20 -19.820 -19.819 0.001 (0) + O2 0.000e+00 0.000e+00 -65.665 -65.664 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.064 -68.063 0.001 (0) +[13C](-4) 3.982e-22 + [13C]H4 3.982e-22 3.988e-22 -21.400 -21.399 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) @@ -11362,8 +11364,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 4.840e-32 - [14C]H4 4.840e-32 4.848e-32 -31.315 -31.314 0.001 (0) +[14C](-4) 1.272e-33 + [14C]H4 1.272e-33 1.275e-33 -32.895 -32.895 0.001 (0) [14C](4) 2.097e-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) @@ -11392,22 +11394,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.854 -68.853 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.855 -71.855 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.064 -68.063 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.065 -71.064 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.96 -19.82 -2.86 [13C]H4 + [13C]H4(g) -18.54 -21.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.45 -31.31 -2.86 [14C]H4 + [14C]H4(g) -30.03 -32.89 -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) -69.56 -71.85 -2.29 [18O]2 + [18O]2(g) -68.77 -71.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11421,14 +11423,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.00 -17.86 -2.86 CH4 + CH4(g) -16.58 -19.44 -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) -9.81 -12.96 -3.15 H2 + H2(g) -10.21 -13.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.56 -66.45 -2.89 O2 - O[18O](g) -66.26 -69.15 -2.89 O[18O] + O2(g) -62.77 -65.66 -2.89 O2 + O[18O](g) -65.47 -68.36 -2.89 O[18O] ------------------ @@ -11535,14 +11537,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7506e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7137e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6209e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-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 @@ -11551,25 +11553,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.516e-05 6.497e-05 [14C] 1.932e-16 1.926e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.048 Adjusted to redox equilibrium + pe = -1.734 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Electrical balance (eq) = -2.871e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11581,8 +11583,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.480e-19 - CH4 7.480e-19 7.492e-19 -18.126 -18.125 0.001 (0) +C(-4) 2.302e-21 + CH4 2.302e-21 2.306e-21 -20.638 -20.637 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -11611,13 +11613,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.867e-13 - H2 9.336e-14 9.352e-14 -13.030 -13.029 0.001 (0) +H(0) 4.398e-14 + H2 2.199e-14 2.203e-14 -13.658 -13.657 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.324 -66.324 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.723 -68.723 0.001 (0) -[13C](-4) 8.286e-21 - [13C]H4 8.286e-21 8.300e-21 -20.082 -20.081 0.001 (0) + O2 0.000e+00 0.000e+00 -65.068 -65.068 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.467 -67.467 0.001 (0) +[13C](-4) 2.550e-23 + [13C]H4 2.550e-23 2.554e-23 -22.593 -22.593 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -11636,8 +11638,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 2.439e-32 - [14C]H4 2.439e-32 2.443e-32 -31.613 -31.612 0.001 (0) +[14C](-4) 7.507e-35 + [14C]H4 7.507e-35 7.520e-35 -34.125 -34.124 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 3.249e-17 3.254e-17 -16.488 -16.488 0.001 (0) @@ -11666,22 +11668,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.723 -68.723 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.724 -71.724 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.467 -67.467 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.468 -70.468 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) -17.22 -20.08 -2.86 [13C]H4 + [13C]H4(g) -19.73 -22.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -28.75 -31.61 -2.86 [14C]H4 + [14C]H4(g) -31.26 -34.12 -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) -69.43 -71.72 -2.29 [18O]2 + [18O]2(g) -68.18 -70.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11695,14 +11697,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.27 -18.13 -2.86 CH4 + CH4(g) -17.78 -20.64 -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) -9.88 -13.03 -3.15 H2 + H2(g) -10.51 -13.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.43 -66.32 -2.89 O2 - O[18O](g) -66.13 -69.02 -2.89 O[18O] + O2(g) -62.18 -65.07 -2.89 O2 + O[18O](g) -64.88 -67.77 -2.89 O[18O] ------------------ @@ -11785,6 +11787,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9918 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9918 permil R(13C) CO2(aq) 1.10787e-02 -9.0788 permil R(14C) CO2(aq) 3.00437e-14 2.555 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil @@ -11794,8 +11797,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9918 permil R(13C) CO3-2 1.11590e-02 -1.8923 permil R(14C) CO3-2 3.04811e-14 2.5922 pmc - R(13C) CH4(aq) 1.10787e-02 -9.0788 permil - R(14C) CH4(aq) 3.00437e-14 2.555 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11972e-02 1.5218 permil R(14C) Calcite 3.06900e-14 2.6099 pmc @@ -11808,15 +11809,14 @@ 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 -2.2589e-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 -6.6613e-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 -1.6709e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11825,25 +11825,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.516e-05 6.497e-05 [14C] 1.780e-16 1.775e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.004 Adjusted to redox equilibrium + pe = 10.754 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.471e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -2.859e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11855,8 +11855,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.347e-19 - CH4 3.347e-19 3.352e-19 -18.475 -18.475 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.544 -120.544 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -11885,13 +11885,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.527e-13 - H2 7.636e-14 7.648e-14 -13.117 -13.116 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.150 -66.149 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.549 -68.548 0.001 (0) -[13C](-4) 3.708e-21 - [13C]H4 3.708e-21 3.714e-21 -20.431 -20.430 0.001 (0) +H(0) 4.641e-39 + H2 2.321e-39 2.324e-39 -38.634 -38.634 0.001 (0) +O(0) 1.541e-15 + O2 7.672e-16 7.685e-16 -15.115 -15.114 0.001 (0) + O[18O] 3.061e-18 3.066e-18 -17.514 -17.513 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.500 -122.499 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.255e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -11910,8 +11910,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.005e-32 - [14C]H4 1.005e-32 1.007e-32 -31.998 -31.997 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.067 -134.066 0.001 (0) [14C](4) 1.780e-16 H[14C]O3- 1.438e-16 1.315e-16 -15.842 -15.881 -0.039 (0) [14C]O2 2.993e-17 2.998e-17 -16.524 -16.523 0.001 (0) @@ -11939,23 +11939,23 @@ 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 -68.549 -68.548 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.550 -71.549 0.001 (0) +[18O](0) 3.067e-18 + O[18O] 3.061e-18 3.066e-18 -17.514 -17.513 0.001 (0) + [18O]2 3.054e-21 3.059e-21 -20.515 -20.514 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.57 -20.43 -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) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -29.14 -32.00 -2.86 [14C]H4 + [14C]H4(g) -131.21 -134.07 -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) -69.26 -71.55 -2.29 [18O]2 + [18O]2(g) -18.22 -20.51 -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] @@ -11969,14 +11969,14 @@ 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) -15.61 -18.47 -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) -9.97 -13.12 -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) -63.26 -66.15 -2.89 O2 - O[18O](g) -65.96 -68.85 -2.89 O[18O] + O2(g) -12.22 -15.11 -2.89 O2 + O[18O](g) -14.92 -17.81 -2.89 O[18O] ------------------ @@ -12083,14 +12083,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.8776e-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 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3767e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.521e-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 @@ -12099,25 +12099,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.516e-05 6.497e-05 [14C] 1.640e-16 1.635e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.045 Adjusted to redox equilibrium + pe = -1.504 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Electrical balance (eq) = -2.873e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12129,8 +12129,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.112e-19 - CH4 7.112e-19 7.124e-19 -18.148 -18.147 0.001 (0) +C(-4) 3.303e-23 + CH4 3.303e-23 3.308e-23 -22.481 -22.480 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -12159,13 +12159,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.844e-13 - H2 9.219e-14 9.234e-14 -13.035 -13.035 0.001 (0) +H(0) 1.522e-14 + H2 7.611e-15 7.623e-15 -14.119 -14.118 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.313 -66.313 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.712 -68.712 0.001 (0) -[13C](-4) 7.880e-21 - [13C]H4 7.880e-21 7.893e-21 -20.103 -20.103 0.001 (0) + O2 0.000e+00 0.000e+00 -64.147 -64.146 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.546 -66.545 0.001 (0) +[13C](-4) 3.659e-25 + [13C]H4 3.659e-25 3.665e-25 -24.437 -24.436 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 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -12184,8 +12184,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.968e-32 - [14C]H4 1.968e-32 1.972e-32 -31.706 -31.705 0.001 (0) +[14C](-4) 9.142e-37 + [14C]H4 9.142e-37 9.157e-37 -36.039 -36.038 0.001 (0) [14C](4) 1.640e-16 H[14C]O3- 1.324e-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) @@ -12214,22 +12214,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.712 -68.712 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.713 -71.713 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.546 -66.545 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.547 -69.546 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.24 -20.10 -2.86 [13C]H4 + [13C]H4(g) -21.58 -24.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.85 -31.71 -2.86 [14C]H4 + [14C]H4(g) -33.18 -36.04 -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) -69.42 -71.71 -2.29 [18O]2 + [18O]2(g) -67.26 -69.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12243,14 +12243,14 @@ 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) -15.29 -18.15 -2.86 CH4 + CH4(g) -19.62 -22.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.88 -13.03 -3.15 H2 + H2(g) -10.97 -14.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.42 -66.31 -2.89 O2 - O[18O](g) -66.12 -69.01 -2.89 O[18O] + O2(g) -61.25 -64.15 -2.89 O2 + O[18O](g) -63.95 -66.85 -2.89 O[18O] ------------------ @@ -12357,14 +12357,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6446e-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 -4.4409e-13 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 @@ -12373,25 +12373,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.517e-05 6.498e-05 [14C] 1.510e-16 1.506e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.052 Adjusted to redox equilibrium + pe = -1.580 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -2.856e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12403,8 +12403,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.998e-19 - CH4 7.998e-19 8.011e-19 -18.097 -18.096 0.001 (0) +C(-4) 1.340e-22 + CH4 1.340e-22 1.342e-22 -21.873 -21.872 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -12433,13 +12433,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.899e-13 - H2 9.494e-14 9.510e-14 -13.023 -13.022 0.001 (0) +H(0) 2.160e-14 + H2 1.080e-14 1.082e-14 -13.967 -13.966 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.339 -66.338 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.738 -68.737 0.001 (0) -[13C](-4) 8.862e-21 - [13C]H4 8.862e-21 8.876e-21 -20.052 -20.052 0.001 (0) + O2 0.000e+00 0.000e+00 -64.451 -64.450 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.850 -66.849 0.001 (0) +[13C](-4) 1.485e-24 + [13C]H4 1.485e-24 1.487e-24 -23.828 -23.828 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 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -12458,8 +12458,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 2.039e-32 - [14C]H4 2.039e-32 2.043e-32 -31.691 -31.690 0.001 (0) +[14C](-4) 3.416e-36 + [14C]H4 3.416e-36 3.422e-36 -35.466 -35.466 0.001 (0) [14C](4) 1.510e-16 H[14C]O3- 1.220e-16 1.116e-16 -15.914 -15.952 -0.039 (0) [14C]O2 2.540e-17 2.544e-17 -16.595 -16.594 0.001 (0) @@ -12488,22 +12488,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.738 -68.737 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.739 -71.738 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.850 -66.849 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.851 -69.850 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.19 -20.05 -2.86 [13C]H4 + [13C]H4(g) -20.97 -23.83 -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) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -28.83 -31.69 -2.86 [14C]H4 + [14C]H4(g) -32.61 -35.47 -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) -69.45 -71.74 -2.29 [18O]2 + [18O]2(g) -67.56 -69.85 -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] @@ -12517,14 +12517,14 @@ 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) -15.24 -18.10 -2.86 CH4 + CH4(g) -19.01 -21.87 -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) -9.87 -13.02 -3.15 H2 + H2(g) -10.82 -13.97 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.45 -66.34 -2.89 O2 - O[18O](g) -66.15 -69.04 -2.89 O[18O] + O2(g) -61.56 -64.45 -2.89 O2 + O[18O](g) -64.26 -67.15 -2.89 O[18O] ------------------ @@ -12631,14 +12631,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-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 -1.7665e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7113e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12647,25 +12647,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.517e-05 6.498e-05 [14C] 1.391e-16 1.387e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.091 Adjusted to redox equilibrium + pe = -1.669 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 + Electrical balance (eq) = -2.858e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12677,8 +12677,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.660e-18 - CH4 1.660e-18 1.663e-18 -17.780 -17.779 0.001 (0) +C(-4) 6.927e-22 + CH4 6.927e-22 6.939e-22 -21.159 -21.159 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -12707,13 +12707,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.279e-13 - H2 1.140e-13 1.141e-13 -12.943 -12.943 0.001 (0) +H(0) 3.257e-14 + H2 1.629e-14 1.631e-14 -13.788 -13.787 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.497 -66.497 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.896 -68.896 0.001 (0) -[13C](-4) 1.839e-20 - [13C]H4 1.839e-20 1.842e-20 -19.735 -19.735 0.001 (0) + O2 0.000e+00 0.000e+00 -64.808 -64.807 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.207 -67.206 0.001 (0) +[13C](-4) 7.676e-24 + [13C]H4 7.676e-24 7.688e-24 -23.115 -23.114 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -12732,8 +12732,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 3.899e-32 - [14C]H4 3.899e-32 3.905e-32 -31.409 -31.408 0.001 (0) +[14C](-4) 1.627e-35 + [14C]H4 1.627e-35 1.630e-35 -34.789 -34.788 0.001 (0) [14C](4) 1.391e-16 H[14C]O3- 1.124e-16 1.028e-16 -15.949 -15.988 -0.039 (0) [14C]O2 2.340e-17 2.344e-17 -16.631 -16.630 0.001 (0) @@ -12762,22 +12762,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.896 -68.896 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.897 -71.897 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.207 -67.206 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.208 -70.207 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.87 -19.73 -2.86 [13C]H4 + [13C]H4(g) -20.25 -23.11 -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) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 + [14C]H4(g) -31.93 -34.79 -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) -69.61 -71.90 -2.29 [18O]2 + [18O]2(g) -67.92 -70.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12791,14 +12791,14 @@ 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) -14.92 -17.78 -2.86 CH4 + CH4(g) -18.30 -21.16 -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) -9.79 -12.94 -3.15 H2 + H2(g) -10.64 -13.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.60 -66.50 -2.89 O2 - O[18O](g) -66.30 -69.20 -2.89 O[18O] + O2(g) -61.91 -64.81 -2.89 O2 + O[18O](g) -64.61 -67.51 -2.89 O[18O] ------------------ @@ -12881,6 +12881,7 @@ Calcite 5.00e-04 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) 2.16379e-14 1.8401 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -12890,8 +12891,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9912 permil R(13C) CO3-2 1.11608e-02 -1.7394 permil R(14C) CO3-2 2.19529e-14 1.8669 pmc - R(13C) CH4(aq) 1.10804e-02 -8.927 permil - R(14C) CH4(aq) 2.16379e-14 1.8401 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11989e-02 1.6753 permil R(14C) Calcite 2.21033e-14 1.8797 pmc @@ -12904,15 +12903,14 @@ 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 -2.2797e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6918e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6989e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.4211e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12921,25 +12919,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.517e-05 6.498e-05 [14C] 1.282e-16 1.278e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.043 Adjusted to redox equilibrium + pe = 11.033 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -2.871e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12951,8 +12949,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.840e-19 - CH4 6.840e-19 6.851e-19 -18.165 -18.164 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.778 -122.777 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -12981,13 +12979,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.826e-13 - H2 9.130e-14 9.145e-14 -13.040 -13.039 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.305 -66.304 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.704 -68.703 0.001 (0) -[13C](-4) 7.579e-21 - [13C]H4 7.579e-21 7.592e-21 -20.120 -20.120 0.001 (0) +H(0) 1.283e-39 + H2 6.416e-40 6.426e-40 -39.193 -39.192 0.001 (0) +O(0) 2.016e-14 + O2 1.004e-14 1.005e-14 -13.998 -13.998 0.001 (0) + O[18O] 4.005e-17 4.012e-17 -16.397 -16.397 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.733 -124.733 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -13006,8 +13004,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.480e-32 - [14C]H4 1.480e-32 1.483e-32 -31.830 -31.829 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.443 -136.442 0.001 (0) [14C](4) 1.282e-16 H[14C]O3- 1.035e-16 9.473e-17 -15.985 -16.023 -0.039 (0) [14C]O2 2.155e-17 2.159e-17 -16.666 -16.666 0.001 (0) @@ -13035,23 +13033,23 @@ 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 -68.704 -68.703 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.705 -71.704 0.001 (0) +[18O](0) 4.013e-17 + O[18O] 4.005e-17 4.012e-17 -16.397 -16.397 0.001 (0) + [18O]2 3.996e-20 4.002e-20 -19.398 -19.398 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.26 -20.12 -2.86 [13C]H4 + [13C]H4(g) -121.87 -124.73 -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) -20.56 -22.07 -1.50 [14C][18O]2 - [14C]H4(g) -28.97 -31.83 -2.86 [14C]H4 + [14C]H4(g) -133.58 -136.44 -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) -69.41 -71.70 -2.29 [18O]2 + [18O]2(g) -17.11 -19.40 -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] @@ -13065,14 +13063,14 @@ 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) -15.30 -18.16 -2.86 CH4 + CH4(g) -119.92 -122.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.89 -13.04 -3.15 H2 + H2(g) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.41 -66.30 -2.89 O2 - O[18O](g) -66.11 -69.00 -2.89 O[18O] + O2(g) -11.11 -14.00 -2.89 O2 + O[18O](g) -13.81 -16.70 -2.89 O[18O] ------------------ @@ -13155,6 +13153,7 @@ Calcite 5.00e-04 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 -8.8961 permil R(14C) CO2(aq) 1.99333e-14 1.6952 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -13164,8 +13163,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9911 permil R(13C) CO3-2 1.11611e-02 -1.7084 permil R(14C) CO3-2 2.02235e-14 1.7199 pmc - R(13C) CH4(aq) 1.10807e-02 -8.8961 permil - R(14C) CH4(aq) 1.99333e-14 1.6952 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11993e-02 1.7064 permil R(14C) Calcite 2.03621e-14 1.7316 pmc @@ -13178,15 +13175,14 @@ 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 -2.2756e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-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 -1.6339e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7047e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.218e-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 @@ -13195,24 +13191,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.517e-05 6.498e-05 [14C] 1.181e-16 1.177e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.920 Adjusted to redox equilibrium + pe = 11.120 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -2.886e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13225,8 +13221,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.105e-20 - CH4 7.105e-20 7.116e-20 -19.148 -19.148 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.472 -123.472 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -13255,13 +13251,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.037e-13 - H2 5.183e-14 5.192e-14 -13.285 -13.285 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.813 -65.812 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.212 -68.211 0.001 (0) -[13C](-4) 7.873e-22 - [13C]H4 7.873e-22 7.886e-22 -21.104 -21.103 0.001 (0) +H(0) 8.602e-40 + H2 4.301e-40 4.308e-40 -39.366 -39.366 0.001 (0) +O(0) 4.484e-14 + O2 2.233e-14 2.237e-14 -13.651 -13.650 0.001 (0) + O[18O] 8.911e-17 8.926e-17 -16.050 -16.049 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) 6.517e-05 H[13C]O3- 5.256e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -13280,8 +13276,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.416e-33 - [14C]H4 1.416e-33 1.419e-33 -32.849 -32.848 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.173 -137.172 0.001 (0) [14C](4) 1.181e-16 H[14C]O3- 9.538e-17 8.727e-17 -16.021 -16.059 -0.039 (0) [14C]O2 1.986e-17 1.989e-17 -16.702 -16.701 0.001 (0) @@ -13309,23 +13305,23 @@ 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 -68.212 -68.211 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.213 -71.212 0.001 (0) +[18O](0) 8.929e-17 + O[18O] 8.911e-17 8.926e-17 -16.050 -16.049 0.001 (0) + [18O]2 8.890e-20 8.904e-20 -19.051 -19.050 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.24 -21.10 -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) -20.60 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -29.99 -32.85 -2.86 [14C]H4 + [14C]H4(g) -134.31 -137.17 -2.86 [14C]H4 [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] - [18O]2(g) -68.92 -71.21 -2.29 [18O]2 + [18O]2(g) -16.76 -19.05 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13339,14 +13335,14 @@ 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) -16.29 -19.15 -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) -10.13 -13.28 -3.15 H2 + H2(g) -36.22 -39.37 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.92 -65.81 -2.89 O2 - O[18O](g) -65.62 -68.51 -2.89 O[18O] + O2(g) -10.76 -13.65 -2.89 O2 + O[18O](g) -13.46 -16.35 -2.89 O[18O] ------------------ @@ -13429,6 +13425,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9909 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9909 permil R(13C) CO2(aq) 1.10811e-02 -8.8677 permil R(14C) CO2(aq) 1.83631e-14 1.5616 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -13438,8 +13435,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9909 permil R(13C) CO3-2 1.11614e-02 -1.6798 permil R(14C) CO3-2 1.86304e-14 1.5844 pmc - R(13C) CH4(aq) 1.10811e-02 -8.8677 permil - R(14C) CH4(aq) 1.83631e-14 1.5616 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11996e-02 1.7351 permil R(14C) Calcite 1.87581e-14 1.5952 pmc @@ -13452,15 +13447,14 @@ 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 -2.2741e-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 -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 -1.756e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.751e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.3315e-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 @@ -13469,25 +13463,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.517e-05 6.498e-05 [14C] 1.088e-16 1.085e-16 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.902 Adjusted to redox equilibrium + pe = 11.157 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.890e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13499,8 +13493,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.030e-20 - CH4 5.030e-20 5.038e-20 -19.298 -19.298 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.764 -123.763 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -13529,13 +13523,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.509e-14 - H2 4.754e-14 4.762e-14 -13.323 -13.322 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.738 -65.737 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.137 -68.136 0.001 (0) -[13C](-4) 5.573e-22 - [13C]H4 5.573e-22 5.583e-22 -21.254 -21.253 0.001 (0) +H(0) 7.274e-40 + H2 3.637e-40 3.643e-40 -39.439 -39.439 0.001 (0) +O(0) 6.272e-14 + O2 3.123e-14 3.129e-14 -13.505 -13.505 0.001 (0) + O[18O] 1.246e-16 1.248e-16 -15.904 -15.904 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.719 -125.719 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -13554,8 +13548,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 9.236e-34 - [14C]H4 9.236e-34 9.251e-34 -33.035 -33.034 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.500 -137.499 0.001 (0) [14C](4) 1.088e-16 H[14C]O3- 8.787e-17 8.040e-17 -16.056 -16.095 -0.039 (0) [14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0) @@ -13583,23 +13577,23 @@ 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 -68.137 -68.136 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.138 -71.137 0.001 (0) +[18O](0) 1.249e-16 + O[18O] 1.246e-16 1.248e-16 -15.904 -15.904 0.001 (0) + [18O]2 1.243e-19 1.245e-19 -18.905 -18.905 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.39 -21.25 -2.86 [13C]H4 + [13C]H4(g) -122.86 -125.72 -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) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -30.17 -33.03 -2.86 [14C]H4 + [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] - [18O]2(g) -68.85 -71.14 -2.29 [18O]2 + [18O]2(g) -16.61 -18.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13613,14 +13607,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.44 -19.30 -2.86 CH4 + CH4(g) -120.90 -123.76 -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) -10.17 -13.32 -3.15 H2 + H2(g) -36.29 -39.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.85 -65.74 -2.89 O2 - O[18O](g) -65.55 -68.44 -2.89 O[18O] + O2(g) -10.61 -13.50 -2.89 O2 + O[18O](g) -13.31 -16.20 -2.89 O[18O] ------------------ @@ -13703,6 +13697,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9908 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9908 permil R(13C) CO2(aq) 1.10813e-02 -8.8416 permil R(14C) CO2(aq) 1.69165e-14 1.4386 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -13712,8 +13707,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9908 permil R(13C) CO3-2 1.11617e-02 -1.6534 permil R(14C) CO3-2 1.71628e-14 1.4596 pmc - R(13C) CH4(aq) 1.10813e-02 -8.8416 permil - R(14C) CH4(aq) 1.69165e-14 1.4386 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11999e-02 1.7616 permil R(14C) Calcite 1.72804e-14 1.4696 pmc @@ -13726,15 +13719,14 @@ 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 -2.243e-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 -4.774e-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 -1.6207e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6787e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -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 @@ -13743,25 +13735,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.518e-05 6.499e-05 [14C] 1.002e-16 9.992e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.940 Adjusted to redox equilibrium + pe = 11.138 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.471e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.891e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13773,8 +13765,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.016e-19 - CH4 1.016e-19 1.018e-19 -18.993 -18.992 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.616 -123.615 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -13803,13 +13795,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.134e-13 - H2 5.668e-14 5.678e-14 -13.247 -13.246 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.891 -65.890 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.290 -68.289 0.001 (0) -[13C](-4) 1.126e-21 - [13C]H4 1.126e-21 1.128e-21 -20.948 -20.948 0.001 (0) +H(0) 7.921e-40 + H2 3.961e-40 3.967e-40 -39.402 -39.402 0.001 (0) +O(0) 5.289e-14 + O2 2.634e-14 2.638e-14 -13.579 -13.579 0.001 (0) + O[18O] 1.051e-16 1.053e-16 -15.978 -15.978 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.571 -125.570 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -13828,8 +13820,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.719e-33 - [14C]H4 1.719e-33 1.722e-33 -32.765 -32.764 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.387 -137.387 0.001 (0) [14C](4) 1.002e-16 H[14C]O3- 8.094e-17 7.406e-17 -16.092 -16.130 -0.039 (0) [14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0) @@ -13857,23 +13849,23 @@ 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 -68.290 -68.289 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.291 -71.290 0.001 (0) +[18O](0) 1.053e-16 + O[18O] 1.051e-16 1.053e-16 -15.978 -15.978 0.001 (0) + [18O]2 1.048e-19 1.050e-19 -18.979 -18.979 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.09 -20.95 -2.86 [13C]H4 + [13C]H4(g) -122.71 -125.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -29.90 -32.76 -2.86 [14C]H4 + [14C]H4(g) -134.53 -137.39 -2.86 [14C]H4 [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] - [18O]2(g) -69.00 -71.29 -2.29 [18O]2 + [18O]2(g) -16.69 -18.98 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13887,14 +13879,14 @@ 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) -16.13 -18.99 -2.86 CH4 + CH4(g) -120.76 -123.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.10 -13.25 -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) -63.00 -65.89 -2.89 O2 - O[18O](g) -65.70 -68.59 -2.89 O[18O] + O2(g) -10.69 -13.58 -2.89 O2 + O[18O](g) -13.39 -16.28 -2.89 O[18O] ------------------ @@ -13977,6 +13969,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9907 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9907 permil R(13C) CO2(aq) 1.10816e-02 -8.8175 permil R(14C) CO2(aq) 1.55839e-14 1.3253 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -13986,8 +13979,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9907 permil R(13C) CO3-2 1.11620e-02 -1.6291 permil R(14C) CO3-2 1.58107e-14 1.3446 pmc - R(13C) CH4(aq) 1.10816e-02 -8.8175 permil - R(14C) CH4(aq) 1.55839e-14 1.3253 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.12002e-02 1.786 permil R(14C) Calcite 1.59191e-14 1.3538 pmc @@ -14000,15 +13991,14 @@ 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 -2.2768e-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 -6.3283e-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 -1.758e-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 13C CH4(aq)/CO2(aq) 1 1.2657e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14017,25 +14007,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.518e-05 6.499e-05 [14C] 9.232e-17 9.205e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.939 Adjusted to redox equilibrium + pe = 11.052 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 45 + Electrical balance (eq) = -2.884e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14047,8 +14037,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.011e-19 - CH4 1.011e-19 1.013e-19 -18.995 -18.995 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.926 -122.925 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -14077,13 +14067,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.132e-13 - H2 5.661e-14 5.670e-14 -13.247 -13.246 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.890 -65.889 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.289 -68.288 0.001 (0) -[13C](-4) 1.120e-21 - [13C]H4 1.120e-21 1.122e-21 -20.951 -20.950 0.001 (0) +H(0) 1.179e-39 + H2 5.893e-40 5.902e-40 -39.230 -39.229 0.001 (0) +O(0) 2.389e-14 + O2 1.190e-14 1.192e-14 -13.925 -13.924 0.001 (0) + O[18O] 4.748e-17 4.756e-17 -16.323 -16.323 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.881 -124.880 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -14102,8 +14092,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.576e-33 - [14C]H4 1.576e-33 1.578e-33 -32.803 -32.802 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.733 -136.732 0.001 (0) [14C](4) 9.232e-17 H[14C]O3- 7.457e-17 6.823e-17 -16.127 -16.166 -0.039 (0) [14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0) @@ -14131,23 +14121,23 @@ 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 -68.289 -68.288 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.290 -71.289 0.001 (0) +[18O](0) 4.757e-17 + O[18O] 4.748e-17 4.756e-17 -16.323 -16.323 0.001 (0) + [18O]2 4.737e-20 4.744e-20 -19.325 -19.324 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.09 -20.95 -2.86 [13C]H4 + [13C]H4(g) -122.02 -124.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -29.94 -32.80 -2.86 [14C]H4 + [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] - [18O]2(g) -69.00 -71.29 -2.29 [18O]2 + [18O]2(g) -17.03 -19.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14161,14 +14151,14 @@ 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) -16.13 -18.99 -2.86 CH4 + CH4(g) -120.06 -122.92 -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) -10.10 -13.25 -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) -63.00 -65.89 -2.89 O2 - O[18O](g) -65.70 -68.59 -2.89 O[18O] + O2(g) -11.03 -13.92 -2.89 O2 + O[18O](g) -13.73 -16.62 -2.89 O[18O] ------------------ @@ -14251,6 +14241,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9905 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9905 permil R(13C) CO2(aq) 1.10819e-02 -8.7953 permil R(14C) CO2(aq) 1.43562e-14 1.2209 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -14260,8 +14251,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9905 permil R(13C) CO3-2 1.11622e-02 -1.6067 permil R(14C) CO3-2 1.45652e-14 1.2387 pmc - R(13C) CH4(aq) 1.10819e-02 -8.7953 permil - R(14C) CH4(aq) 1.43562e-14 1.2209 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.12004e-02 1.8084 permil R(14C) Calcite 1.46650e-14 1.2471 pmc @@ -14274,15 +14263,14 @@ 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 -2.2536e-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 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.751e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7771e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 9.5479e-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 @@ -14291,25 +14279,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.518e-05 6.499e-05 [14C] 8.505e-17 8.480e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.883 Adjusted to redox equilibrium + pe = 11.080 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -2.898e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 42 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14321,8 +14309,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.592e-20 - CH4 3.592e-20 3.598e-20 -19.445 -19.444 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.148 -123.147 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -14351,13 +14339,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.741e-14 - H2 4.371e-14 4.378e-14 -13.359 -13.359 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.665 -65.664 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.064 -68.063 0.001 (0) -[13C](-4) 3.981e-22 - [13C]H4 3.981e-22 3.988e-22 -21.400 -21.399 0.001 (0) +H(0) 1.037e-39 + H2 5.186e-40 5.194e-40 -39.285 -39.284 0.001 (0) +O(0) 3.085e-14 + O2 1.536e-14 1.539e-14 -13.814 -13.813 0.001 (0) + O[18O] 6.131e-17 6.141e-17 -16.212 -16.212 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.103 -125.102 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -14376,8 +14364,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 5.157e-34 - [14C]H4 5.157e-34 5.166e-34 -33.288 -33.287 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.991 -136.990 0.001 (0) [14C](4) 8.505e-17 H[14C]O3- 6.869e-17 6.285e-17 -16.163 -16.202 -0.039 (0) [14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0) @@ -14405,23 +14393,23 @@ 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 -68.064 -68.063 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.065 -71.064 0.001 (0) +[18O](0) 6.143e-17 + O[18O] 6.131e-17 6.141e-17 -16.212 -16.212 0.001 (0) + [18O]2 6.116e-20 6.126e-20 -19.214 -19.213 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.54 -21.40 -2.86 [13C]H4 + [13C]H4(g) -122.24 -125.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -30.43 -33.29 -2.86 [14C]H4 + [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.06 -2.29 [18O]2 + [18O]2(g) -16.92 -19.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14435,14 +14423,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.58 -19.44 -2.86 CH4 + CH4(g) -120.29 -123.15 -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) -10.21 -13.36 -3.15 H2 + H2(g) -36.13 -39.28 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.66 -2.89 O2 - O[18O](g) -65.47 -68.36 -2.89 O[18O] + O2(g) -10.92 -13.81 -2.89 O2 + O[18O](g) -13.62 -16.51 -2.89 O[18O] ------------------ @@ -14525,17 +14513,16 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9904 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9904 permil R(13C) CO2(aq) 1.10821e-02 -8.7748 permil R(14C) CO2(aq) 1.32253e-14 1.1247 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 -0.15125 permil + R(13C) HCO3- 1.11785e-02 -0.15126 permil R(14C) HCO3- 1.34564e-14 1.1444 pmc R(18O) CO3-2 1.99519e-03 -4.9904 permil R(13C) CO3-2 1.11625e-02 -1.5861 permil R(14C) CO3-2 1.34178e-14 1.1411 pmc - R(13C) CH4(aq) 1.10821e-02 -8.7748 permil - R(14C) CH4(aq) 1.32253e-14 1.1247 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.12006e-02 1.8291 permil R(14C) Calcite 1.35098e-14 1.1489 pmc @@ -14548,15 +14535,14 @@ 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 -2.2675e-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 13C HCO3-/CO2(aq) 1.0087 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 -1.7026e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14565,25 +14551,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.518e-05 6.499e-05 [14C] 7.835e-17 7.812e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.987 Adjusted to redox equilibrium + pe = 11.019 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.471e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Electrical balance (eq) = -2.885e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14595,8 +14581,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.451e-19 - CH4 2.451e-19 2.455e-19 -18.611 -18.610 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.662 -122.661 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -14625,13 +14611,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.413e-13 - H2 7.064e-14 7.075e-14 -13.151 -13.150 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.082 -66.081 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.481 -68.480 0.001 (0) -[13C](-4) 2.716e-21 - [13C]H4 2.716e-21 2.721e-21 -20.566 -20.565 0.001 (0) +H(0) 1.372e-39 + H2 6.859e-40 6.870e-40 -39.164 -39.163 0.001 (0) +O(0) 1.763e-14 + O2 8.781e-15 8.796e-15 -14.056 -14.056 0.001 (0) + O[18O] 3.504e-17 3.510e-17 -16.455 -16.455 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.617 -124.616 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -14650,8 +14636,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 3.241e-33 - [14C]H4 3.241e-33 3.247e-33 -32.489 -32.489 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.540 -136.540 0.001 (0) [14C](4) 7.835e-17 H[14C]O3- 6.328e-17 5.790e-17 -16.199 -16.237 -0.039 (0) [14C]O2 1.317e-17 1.320e-17 -16.880 -16.880 0.001 (0) @@ -14679,23 +14665,23 @@ 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 -68.481 -68.480 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.482 -71.481 0.001 (0) +[18O](0) 3.511e-17 + O[18O] 3.504e-17 3.510e-17 -16.455 -16.455 0.001 (0) + [18O]2 3.496e-20 3.501e-20 -19.456 -19.456 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.71 -20.57 -2.86 [13C]H4 + [13C]H4(g) -121.76 -124.62 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -29.63 -32.49 -2.86 [14C]H4 + [14C]H4(g) -133.68 -136.54 -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) -69.19 -71.48 -2.29 [18O]2 + [18O]2(g) -17.17 -19.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14709,14 +14695,14 @@ 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) -15.75 -18.61 -2.86 CH4 + CH4(g) -119.80 -122.66 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.00 -13.15 -3.15 H2 + H2(g) -36.01 -39.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.19 -66.08 -2.89 O2 - O[18O](g) -65.89 -68.78 -2.89 O[18O] + O2(g) -11.16 -14.06 -2.89 O2 + O[18O](g) -13.86 -16.76 -2.89 O[18O] ------------------ @@ -14799,6 +14785,7 @@ Calcite 5.00e-04 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(18O) O2(aq) 1.99519e-03 -4.9902 permil R(13C) CO2(aq) 1.10823e-02 -8.7559 permil R(14C) CO2(aq) 1.21835e-14 1.0361 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -14808,8 +14795,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9902 permil R(13C) CO3-2 1.11627e-02 -1.5671 permil R(14C) CO3-2 1.23608e-14 1.0512 pmc - R(13C) CH4(aq) 1.10823e-02 -8.7559 permil - R(14C) CH4(aq) 1.21835e-14 1.0361 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.12009e-02 1.8482 permil R(14C) Calcite 1.24455e-14 1.0584 pmc @@ -14822,15 +14807,14 @@ 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 -2.2845e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-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 -1.6326e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7857e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6209e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14839,25 +14823,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.518e-05 6.499e-05 [14C] 7.218e-17 7.196e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.018 Adjusted to redox equilibrium + pe = 11.037 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -2.892e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14869,8 +14853,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.333e-19 - CH4 4.333e-19 4.341e-19 -18.363 -18.362 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.806 -122.805 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -14899,13 +14883,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.629e-13 - H2 8.145e-14 8.159e-14 -13.089 -13.088 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.206 -66.205 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.605 -68.604 0.001 (0) -[13C](-4) 4.802e-21 - [13C]H4 4.802e-21 4.810e-21 -20.319 -20.318 0.001 (0) +H(0) 1.263e-39 + H2 6.314e-40 6.324e-40 -39.200 -39.199 0.001 (0) +O(0) 2.081e-14 + O2 1.036e-14 1.038e-14 -13.984 -13.984 0.001 (0) + O[18O] 4.136e-17 4.142e-17 -16.383 -16.383 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.761 -124.760 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -14924,8 +14908,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 5.280e-33 - [14C]H4 5.280e-33 5.288e-33 -32.277 -32.277 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.720 -136.719 0.001 (0) [14C](4) 7.218e-17 H[14C]O3- 5.830e-17 5.334e-17 -16.234 -16.273 -0.039 (0) [14C]O2 1.214e-17 1.216e-17 -16.916 -16.915 0.001 (0) @@ -14953,23 +14937,23 @@ 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 -68.605 -68.604 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.606 -71.605 0.001 (0) +[18O](0) 4.144e-17 + O[18O] 4.136e-17 4.142e-17 -16.383 -16.383 0.001 (0) + [18O]2 4.126e-20 4.133e-20 -19.385 -19.384 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.46 -20.32 -2.86 [13C]H4 + [13C]H4(g) -121.90 -124.76 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -29.42 -32.28 -2.86 [14C]H4 + [14C]H4(g) -133.86 -136.72 -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) -69.31 -71.61 -2.29 [18O]2 + [18O]2(g) -17.09 -19.38 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14983,14 +14967,14 @@ 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) -15.50 -18.36 -2.86 CH4 + CH4(g) -119.94 -122.80 -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) -9.94 -13.09 -3.15 H2 + H2(g) -36.05 -39.20 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.31 -66.21 -2.89 O2 - O[18O](g) -66.01 -68.91 -2.89 O[18O] + O2(g) -11.09 -13.98 -2.89 O2 + O[18O](g) -13.79 -16.68 -2.89 O[18O] ------------------ @@ -15073,6 +15057,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9901 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9901 permil R(13C) CO2(aq) 1.10825e-02 -8.7385 permil R(14C) CO2(aq) 1.12237e-14 0.95449 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -15082,8 +15067,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9901 permil R(13C) CO3-2 1.11629e-02 -1.5496 permil R(14C) CO3-2 1.13871e-14 0.96838 pmc - R(13C) CH4(aq) 1.10825e-02 -8.7385 permil - R(14C) CH4(aq) 1.12237e-14 0.95449 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.12011e-02 1.8657 permil R(14C) Calcite 1.14651e-14 0.97502 pmc @@ -15096,15 +15079,14 @@ 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 -2.2612e-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 -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 -1.6986e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5715e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.9651e-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 @@ -15113,25 +15095,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.518e-05 6.499e-05 [14C] 6.649e-17 6.630e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.958 Adjusted to redox equilibrium + pe = 11.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -2.915e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15143,8 +15125,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.413e-19 - CH4 1.413e-19 1.416e-19 -18.850 -18.849 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.634 -123.634 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -15173,13 +15155,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.231e-13 - H2 6.156e-14 6.166e-14 -13.211 -13.210 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.962 -65.962 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.361 -68.361 0.001 (0) -[13C](-4) 1.566e-21 - [13C]H4 1.566e-21 1.569e-21 -20.805 -20.804 0.001 (0) +H(0) 7.837e-40 + H2 3.918e-40 3.925e-40 -39.407 -39.406 0.001 (0) +O(0) 5.403e-14 + O2 2.691e-14 2.695e-14 -13.570 -13.569 0.001 (0) + O[18O] 1.074e-16 1.076e-16 -15.969 -15.968 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.590 -125.589 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -15198,8 +15180,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.586e-33 - [14C]H4 1.586e-33 1.589e-33 -32.800 -32.799 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.584 -137.584 0.001 (0) [14C](4) 6.649e-17 H[14C]O3- 5.370e-17 4.914e-17 -16.270 -16.309 -0.039 (0) [14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0) @@ -15227,23 +15209,23 @@ 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 -68.361 -68.361 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.362 -71.362 0.001 (0) +[18O](0) 1.076e-16 + O[18O] 1.074e-16 1.076e-16 -15.969 -15.968 0.001 (0) + [18O]2 1.071e-19 1.073e-19 -18.970 -18.969 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.94 -20.80 -2.86 [13C]H4 + [13C]H4(g) -122.73 -125.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.94 -32.80 -2.86 [14C]H4 + [14C]H4(g) -134.72 -137.58 -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) -69.07 -71.36 -2.29 [18O]2 + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15257,14 +15239,14 @@ 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) -15.99 -18.85 -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) -10.06 -13.21 -3.15 H2 + H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.07 -65.96 -2.89 O2 - O[18O](g) -65.77 -68.66 -2.89 O[18O] + O2(g) -10.68 -13.57 -2.89 O2 + O[18O](g) -13.38 -16.27 -2.89 O[18O] ------------------ @@ -15347,6 +15329,7 @@ Calcite 5.00e-04 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(18O) O2(aq) 1.99519e-03 -4.99 permil R(13C) CO2(aq) 1.10827e-02 -8.7225 permil R(14C) CO2(aq) 1.03395e-14 0.8793 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -15356,8 +15339,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.99 permil R(13C) CO3-2 1.11631e-02 -1.5335 permil R(14C) CO3-2 1.04901e-14 0.8921 pmc - R(13C) CH4(aq) 1.10827e-02 -8.7225 permil - R(14C) CH4(aq) 1.03395e-14 0.8793 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.12012e-02 1.8819 permil R(14C) Calcite 1.05619e-14 0.89821 pmc @@ -15370,15 +15351,14 @@ 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 -2.2569e-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 1.1102e-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 -1.7835e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7231e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -4.4409e-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 @@ -15387,25 +15367,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.518e-05 6.499e-05 [14C] 6.125e-17 6.107e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.952 Adjusted to redox equilibrium + pe = 11.153 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -2.235e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15417,8 +15397,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.270e-19 - CH4 1.270e-19 1.272e-19 -18.896 -18.896 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.733 -123.732 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -15447,13 +15427,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.199e-13 - H2 5.993e-14 6.003e-14 -13.222 -13.222 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.939 -65.938 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.338 -68.337 0.001 (0) -[13C](-4) 1.407e-21 - [13C]H4 1.407e-21 1.410e-21 -20.852 -20.851 0.001 (0) +H(0) 7.406e-40 + H2 3.703e-40 3.709e-40 -39.431 -39.431 0.001 (0) +O(0) 6.051e-14 + O2 3.013e-14 3.018e-14 -13.521 -13.520 0.001 (0) + O[18O] 1.202e-16 1.204e-16 -15.920 -15.919 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.688 -125.687 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -15472,8 +15452,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.313e-33 - [14C]H4 1.313e-33 1.315e-33 -32.882 -32.881 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.718 -137.717 0.001 (0) [14C](4) 6.125e-17 H[14C]O3- 4.947e-17 4.527e-17 -16.306 -16.344 -0.039 (0) [14C]O2 1.030e-17 1.032e-17 -16.987 -16.986 0.001 (0) @@ -15501,23 +15481,23 @@ 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 -68.338 -68.337 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.339 -71.339 0.001 (0) +[18O](0) 1.205e-16 + O[18O] 1.202e-16 1.204e-16 -15.920 -15.919 0.001 (0) + [18O]2 1.200e-19 1.202e-19 -18.921 -18.920 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.99 -20.85 -2.86 [13C]H4 + [13C]H4(g) -122.83 -125.69 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 - [14C]H4(g) -30.02 -32.88 -2.86 [14C]H4 + [14C]H4(g) -134.86 -137.72 -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) -69.05 -71.34 -2.29 [18O]2 + [18O]2(g) -16.63 -18.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15531,14 +15511,14 @@ 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) -16.04 -18.90 -2.86 CH4 + CH4(g) -120.87 -123.73 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.07 -13.22 -3.15 H2 + H2(g) -36.28 -39.43 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.05 -65.94 -2.89 O2 - O[18O](g) -65.75 -68.64 -2.89 O[18O] + O2(g) -10.63 -13.52 -2.89 O2 + O[18O](g) -13.33 -16.22 -2.89 O[18O] ------------------ @@ -15621,17 +15601,16 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9898 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9898 permil R(13C) CO2(aq) 1.10828e-02 -8.7078 permil R(14C) CO2(aq) 9.52503e-15 0.81003 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 -0.083647 permil - R(14C) HCO3- 9.69148e-15 0.82418 pmc + R(14C) HCO3- 9.69149e-15 0.82418 pmc R(18O) CO3-2 1.99519e-03 -4.9898 permil R(13C) CO3-2 1.11632e-02 -1.5186 permil R(14C) CO3-2 9.66369e-15 0.82182 pmc - R(13C) CH4(aq) 1.10828e-02 -8.7078 permil - R(14C) CH4(aq) 9.52503e-15 0.81003 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12014e-02 1.8968 permil R(14C) Calcite 9.72991e-15 0.82745 pmc @@ -15644,15 +15623,14 @@ 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 -2.2541e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-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 -1.7204e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.837e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.4377e-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 @@ -15661,25 +15639,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.518e-05 6.499e-05 [14C] 5.643e-17 5.626e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.018 Adjusted to redox equilibrium + pe = 11.104 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Electrical balance (eq) = -2.235e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15691,8 +15669,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.329e-19 - CH4 4.329e-19 4.336e-19 -18.364 -18.363 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.341 -123.341 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -15721,13 +15699,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.629e-13 - H2 8.143e-14 8.157e-14 -13.089 -13.088 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.205 -66.205 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.604 -68.604 0.001 (0) -[13C](-4) 4.798e-21 - [13C]H4 4.798e-21 4.806e-21 -20.319 -20.318 0.001 (0) +H(0) 9.277e-40 + H2 4.638e-40 4.646e-40 -39.334 -39.333 0.001 (0) +O(0) 3.856e-14 + O2 1.920e-14 1.923e-14 -13.717 -13.716 0.001 (0) + O[18O] 7.663e-17 7.675e-17 -16.116 -16.115 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.297 -125.296 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 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -15746,8 +15724,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 4.123e-33 - [14C]H4 4.123e-33 4.130e-33 -32.385 -32.384 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.362 -137.362 0.001 (0) [14C](4) 5.643e-17 H[14C]O3- 4.558e-17 4.170e-17 -16.341 -16.380 -0.039 (0) [14C]O2 9.488e-18 9.504e-18 -17.023 -17.022 0.001 (0) @@ -15775,23 +15753,23 @@ 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 -68.604 -68.604 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.606 -71.605 0.001 (0) +[18O](0) 7.678e-17 + O[18O] 7.663e-17 7.675e-17 -16.116 -16.115 0.001 (0) + [18O]2 7.644e-20 7.657e-20 -19.117 -19.116 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.46 -20.32 -2.86 [13C]H4 + [13C]H4(g) -122.44 -125.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -29.52 -32.38 -2.86 [14C]H4 + [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 [14C]O[18O](g) -17.93 -19.72 -1.79 [14C]O[18O] - [18O]2(g) -69.31 -71.60 -2.29 [18O]2 + [18O]2(g) -16.83 -19.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15805,14 +15783,14 @@ 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) -15.50 -18.36 -2.86 CH4 + CH4(g) -120.48 -123.34 -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) -9.94 -13.09 -3.15 H2 + H2(g) -36.18 -39.33 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.31 -66.20 -2.89 O2 - O[18O](g) -66.01 -68.90 -2.89 O[18O] + O2(g) -10.82 -13.72 -2.89 O2 + O[18O](g) -13.52 -16.42 -2.89 O[18O] ------------------ @@ -15895,6 +15873,7 @@ Calcite 5.00e-04 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 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9897 permil R(13C) CO2(aq) 1.10830e-02 -8.6942 permil R(14C) CO2(aq) 8.77468e-15 0.74622 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -15904,8 +15883,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9897 permil R(13C) CO3-2 1.11634e-02 -1.5049 permil R(14C) CO3-2 8.90242e-15 0.75708 pmc - R(13C) CH4(aq) 1.10830e-02 -8.6942 permil - R(14C) CH4(aq) 8.77468e-15 0.74622 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12016e-02 1.9106 permil R(14C) Calcite 8.96343e-15 0.76227 pmc @@ -15918,15 +15895,14 @@ 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 -2.256e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7656e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6726e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.7732e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15935,25 +15911,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.499e-05 [14C] 5.198e-17 5.183e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.081 Adjusted to redox equilibrium + pe = 11.054 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.467e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Electrical balance (eq) = -2.224e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15965,8 +15941,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.369e-18 - CH4 1.369e-18 1.371e-18 -17.864 -17.863 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.945 -122.944 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -15995,13 +15971,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.172e-13 - H2 1.086e-13 1.088e-13 -12.964 -12.964 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.455 -66.455 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.854 -68.854 0.001 (0) -[13C](-4) 1.517e-20 - [13C]H4 1.517e-20 1.519e-20 -19.819 -19.818 0.001 (0) +H(0) 1.166e-39 + H2 5.829e-40 5.838e-40 -39.234 -39.234 0.001 (0) +O(0) 2.442e-14 + O2 1.216e-14 1.218e-14 -13.915 -13.914 0.001 (0) + O[18O] 4.853e-17 4.861e-17 -16.314 -16.313 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.900 -124.899 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -16020,8 +15996,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.201e-32 - [14C]H4 1.201e-32 1.203e-32 -31.920 -31.920 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.001 -137.001 0.001 (0) [14C](4) 5.198e-17 H[14C]O3- 4.199e-17 3.842e-17 -16.377 -16.415 -0.039 (0) [14C]O2 8.741e-18 8.755e-18 -17.058 -17.058 0.001 (0) @@ -16049,23 +16025,23 @@ 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 -68.854 -68.854 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.855 -71.855 0.001 (0) +[18O](0) 4.863e-17 + O[18O] 4.853e-17 4.861e-17 -16.314 -16.313 0.001 (0) + [18O]2 4.841e-20 4.849e-20 -19.315 -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) -16.96 -19.82 -2.86 [13C]H4 + [13C]H4(g) -122.04 -124.90 -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) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.06 -31.92 -2.86 [14C]H4 + [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] - [18O]2(g) -69.56 -71.85 -2.29 [18O]2 + [18O]2(g) -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] @@ -16079,14 +16055,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.00 -17.86 -2.86 CH4 + CH4(g) -120.08 -122.94 -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) -9.81 -12.96 -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) -63.56 -66.45 -2.89 O2 - O[18O](g) -66.26 -69.15 -2.89 O[18O] + O2(g) -11.02 -13.91 -2.89 O2 + O[18O](g) -13.72 -16.61 -2.89 O[18O] ------------------ @@ -16169,6 +16145,7 @@ Calcite 5.00e-04 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 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9896 permil R(13C) CO2(aq) 1.10831e-02 -8.6816 permil R(14C) CO2(aq) 8.08345e-15 0.68743 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -16178,8 +16155,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9896 permil R(13C) CO3-2 1.11635e-02 -1.4923 permil R(14C) CO3-2 8.20112e-15 0.69744 pmc - R(13C) CH4(aq) 1.10831e-02 -8.6816 permil - R(14C) CH4(aq) 8.08345e-15 0.68743 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12017e-02 1.9233 permil R(14C) Calcite 8.25732e-15 0.70222 pmc @@ -16192,15 +16167,14 @@ 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 -2.2943e-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 -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 -1.705e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8132e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16209,25 +16183,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 4.789e-17 4.775e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.016 Adjusted to redox equilibrium + pe = 11.120 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.220e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16239,8 +16213,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.126e-19 - CH4 4.126e-19 4.133e-19 -18.384 -18.384 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.472 -123.472 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -16269,13 +16243,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.609e-13 - H2 8.046e-14 8.059e-14 -13.094 -13.094 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.195 -66.194 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.594 -68.593 0.001 (0) -[13C](-4) 4.573e-21 - [13C]H4 4.573e-21 4.581e-21 -20.340 -20.339 0.001 (0) +H(0) 8.602e-40 + H2 4.301e-40 4.308e-40 -39.366 -39.366 0.001 (0) +O(0) 4.484e-14 + O2 2.233e-14 2.237e-14 -13.651 -13.650 0.001 (0) + O[18O] 8.912e-17 8.926e-17 -16.050 -16.049 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) 6.519e-05 H[13C]O3- 5.257e-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) @@ -16294,8 +16268,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 3.335e-33 - [14C]H4 3.335e-33 3.341e-33 -32.477 -32.476 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.565 -137.564 0.001 (0) [14C](4) 4.789e-17 H[14C]O3- 3.868e-17 3.539e-17 -16.413 -16.451 -0.039 (0) [14C]O2 8.052e-18 8.065e-18 -17.094 -17.093 0.001 (0) @@ -16323,23 +16297,23 @@ 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 -68.594 -68.593 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.595 -71.594 0.001 (0) +[18O](0) 8.929e-17 + O[18O] 8.912e-17 8.926e-17 -16.050 -16.049 0.001 (0) + [18O]2 8.890e-20 8.905e-20 -19.051 -19.050 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.48 -20.34 -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) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.62 -32.48 -2.86 [14C]H4 + [14C]H4(g) -134.70 -137.56 -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) -69.30 -71.59 -2.29 [18O]2 + [18O]2(g) -16.76 -19.05 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16353,14 +16327,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.52 -18.38 -2.86 CH4 + CH4(g) -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) -9.94 -13.09 -3.15 H2 + H2(g) -36.22 -39.37 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.30 -66.19 -2.89 O2 - O[18O](g) -66.00 -68.89 -2.89 O[18O] + O2(g) -10.76 -13.65 -2.89 O2 + O[18O](g) -13.46 -16.35 -2.89 O[18O] ------------------ @@ -16443,6 +16417,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9894 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9894 permil R(13C) CO2(aq) 1.10833e-02 -8.6701 permil R(14C) CO2(aq) 7.44666e-15 0.63328 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -16452,8 +16427,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9894 permil R(13C) CO3-2 1.11636e-02 -1.4807 permil R(14C) CO3-2 7.55507e-15 0.6425 pmc - R(13C) CH4(aq) 1.10833e-02 -8.6701 permil - R(14C) CH4(aq) 7.44666e-15 0.63328 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12018e-02 1.9349 permil R(14C) Calcite 7.60684e-15 0.6469 pmc @@ -16466,15 +16439,14 @@ 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 -2.2718e-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 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7383e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6364e-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 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 @@ -16483,24 +16455,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 4.411e-17 4.399e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.987 Adjusted to redox equilibrium + pe = 11.166 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.471e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -2.208e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16513,8 +16485,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.424e-19 - CH4 2.424e-19 2.428e-19 -18.615 -18.615 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.840 -123.839 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -16543,13 +16515,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.409e-13 - H2 7.044e-14 7.056e-14 -13.152 -13.151 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.080 -66.079 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.479 -68.478 0.001 (0) -[13C](-4) 2.687e-21 - [13C]H4 2.687e-21 2.691e-21 -20.571 -20.570 0.001 (0) +H(0) 6.964e-40 + H2 3.482e-40 3.488e-40 -39.458 -39.457 0.001 (0) +O(0) 6.843e-14 + O2 3.408e-14 3.413e-14 -13.468 -13.467 0.001 (0) + O[18O] 1.360e-16 1.362e-16 -15.867 -15.866 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.795 -125.794 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) @@ -16568,8 +16540,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.805e-33 - [14C]H4 1.805e-33 1.808e-33 -32.743 -32.743 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.968 -137.967 0.001 (0) [14C](4) 4.411e-17 H[14C]O3- 3.563e-17 3.260e-17 -16.448 -16.487 -0.039 (0) [14C]O2 7.418e-18 7.430e-18 -17.130 -17.129 0.001 (0) @@ -16597,23 +16569,23 @@ 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 -68.479 -68.478 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.480 -71.479 0.001 (0) +[18O](0) 1.363e-16 + O[18O] 1.360e-16 1.362e-16 -15.867 -15.866 0.001 (0) + [18O]2 1.357e-19 1.359e-19 -18.868 -18.867 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.71 -20.57 -2.86 [13C]H4 + [13C]H4(g) -122.93 -125.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.88 -32.74 -2.86 [14C]H4 + [14C]H4(g) -135.11 -137.97 -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) -69.19 -71.48 -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] @@ -16627,14 +16599,14 @@ 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) -15.75 -18.61 -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) -10.00 -13.15 -3.15 H2 + H2(g) -36.31 -39.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.19 -66.08 -2.89 O2 - O[18O](g) -65.89 -68.78 -2.89 O[18O] + O2(g) -10.57 -13.47 -2.89 O2 + O[18O](g) -13.27 -16.17 -2.89 O[18O] ------------------ @@ -16717,6 +16689,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9893 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9893 permil R(13C) CO2(aq) 1.10834e-02 -8.6594 permil R(14C) CO2(aq) 6.86004e-15 0.58339 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -16726,8 +16699,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9893 permil R(13C) CO3-2 1.11638e-02 -1.4699 permil R(14C) CO3-2 6.95991e-15 0.59189 pmc - R(13C) CH4(aq) 1.10834e-02 -8.6594 permil - R(14C) CH4(aq) 6.86004e-15 0.58339 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12020e-02 1.9457 permil R(14C) Calcite 7.00760e-15 0.59594 pmc @@ -16740,15 +16711,14 @@ 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 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-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 -1.6634e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8259e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4544e-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 @@ -16757,25 +16727,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 4.064e-17 4.052e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.015 Adjusted to redox equilibrium + pe = 11.117 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -2.207e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 82 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16787,8 +16757,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.099e-19 - CH4 4.099e-19 4.105e-19 -18.387 -18.387 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.450 -123.450 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -16817,13 +16787,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.607e-13 - H2 8.033e-14 8.046e-14 -13.095 -13.094 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.194 -66.193 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.593 -68.592 0.001 (0) -[13C](-4) 4.543e-21 - [13C]H4 4.543e-21 4.550e-21 -20.343 -20.342 0.001 (0) +H(0) 8.712e-40 + H2 4.356e-40 4.363e-40 -39.361 -39.360 0.001 (0) +O(0) 4.372e-14 + O2 2.177e-14 2.181e-14 -13.662 -13.661 0.001 (0) + O[18O] 8.688e-17 8.702e-17 -16.061 -16.060 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.406 -125.405 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) @@ -16842,8 +16812,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.812e-33 - [14C]H4 2.812e-33 2.816e-33 -32.551 -32.550 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.614 -137.613 0.001 (0) [14C](4) 4.064e-17 H[14C]O3- 3.282e-17 3.003e-17 -16.484 -16.522 -0.039 (0) [14C]O2 6.833e-18 6.845e-18 -17.165 -17.165 0.001 (0) @@ -16871,23 +16841,23 @@ 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 -68.593 -68.592 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.594 -71.593 0.001 (0) +[18O](0) 8.705e-17 + O[18O] 8.688e-17 8.702e-17 -16.061 -16.060 0.001 (0) + [18O]2 8.667e-20 8.681e-20 -19.062 -19.061 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.48 -20.34 -2.86 [13C]H4 + [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) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -29.69 -32.55 -2.86 [14C]H4 + [14C]H4(g) -134.75 -137.61 -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) -69.30 -71.59 -2.29 [18O]2 + [18O]2(g) -16.77 -19.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16901,14 +16871,14 @@ 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) -15.53 -18.39 -2.86 CH4 + CH4(g) -120.59 -123.45 -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) -9.94 -13.09 -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) -63.30 -66.19 -2.89 O2 - O[18O](g) -66.00 -68.89 -2.89 O[18O] + O2(g) -10.77 -13.66 -2.89 O2 + O[18O](g) -13.47 -16.36 -2.89 O[18O] ------------------ @@ -16991,6 +16961,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9891 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9891 permil R(13C) CO2(aq) 1.10835e-02 -8.6496 permil R(14C) CO2(aq) 6.31963e-15 0.53744 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -17000,8 +16971,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9891 permil R(13C) CO3-2 1.11639e-02 -1.4601 permil R(14C) CO3-2 6.41163e-15 0.54526 pmc - R(13C) CH4(aq) 1.10835e-02 -8.6496 permil - R(14C) CH4(aq) 6.31963e-15 0.53744 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12021e-02 1.9556 permil R(14C) Calcite 6.45557e-15 0.549 pmc @@ -17014,15 +16983,14 @@ 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 -2.243e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-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 -1.6891e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7122e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-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 @@ -17031,25 +16999,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 3.744e-17 3.733e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.001 Adjusted to redox equilibrium + pe = 11.065 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 46 + Electrical balance (eq) = -2.222e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17061,8 +17029,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.169e-19 - CH4 3.169e-19 3.175e-19 -18.499 -18.498 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.027 -123.026 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -17091,13 +17059,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.507e-13 - H2 7.533e-14 7.545e-14 -13.123 -13.122 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.138 -66.137 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.537 -68.536 0.001 (0) -[13C](-4) 3.513e-21 - [13C]H4 3.513e-21 3.519e-21 -20.454 -20.454 0.001 (0) +H(0) 1.112e-39 + H2 5.559e-40 5.568e-40 -39.255 -39.254 0.001 (0) +O(0) 2.685e-14 + O2 1.337e-14 1.339e-14 -13.874 -13.873 0.001 (0) + O[18O] 5.336e-17 5.344e-17 -16.273 -16.272 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.982 -124.982 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) @@ -17116,8 +17084,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.003e-33 - [14C]H4 2.003e-33 2.006e-33 -32.698 -32.698 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.226 -137.226 0.001 (0) [14C](4) 3.744e-17 H[14C]O3- 3.024e-17 2.767e-17 -16.519 -16.558 -0.039 (0) [14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0) @@ -17145,23 +17113,23 @@ 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 -68.537 -68.536 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.538 -71.537 0.001 (0) +[18O](0) 5.346e-17 + O[18O] 5.336e-17 5.344e-17 -16.273 -16.272 0.001 (0) + [18O]2 5.323e-20 5.332e-20 -19.274 -19.273 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.59 -20.45 -2.86 [13C]H4 + [13C]H4(g) -122.12 -124.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.84 -32.70 -2.86 [14C]H4 + [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] - [18O]2(g) -69.25 -71.54 -2.29 [18O]2 + [18O]2(g) -16.98 -19.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17175,14 +17143,14 @@ 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) -15.64 -18.50 -2.86 CH4 + CH4(g) -120.17 -123.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.97 -13.12 -3.15 H2 + H2(g) -36.10 -39.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.24 -66.14 -2.89 O2 - O[18O](g) -65.94 -68.84 -2.89 O[18O] + O2(g) -10.98 -13.87 -2.89 O2 + O[18O](g) -13.68 -16.57 -2.89 O[18O] ------------------ @@ -17265,6 +17233,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.989 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.989 permil R(13C) CO2(aq) 1.10836e-02 -8.6406 permil R(14C) CO2(aq) 5.82180e-15 0.4951 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -17274,8 +17243,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.989 permil R(13C) CO3-2 1.11640e-02 -1.451 permil R(14C) CO3-2 5.90655e-15 0.50231 pmc - R(13C) CH4(aq) 1.10836e-02 -8.6406 permil - R(14C) CH4(aq) 5.82180e-15 0.4951 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12022e-02 1.9647 permil R(14C) Calcite 5.94702e-15 0.50575 pmc @@ -17288,15 +17255,14 @@ 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 -2.2677e-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 -1.3323e-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 -1.6215e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8439e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17305,25 +17271,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 3.449e-17 3.439e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.043 Adjusted to redox equilibrium + pe = 11.056 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Electrical balance (eq) = -2.220e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17335,8 +17301,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.821e-19 - CH4 6.821e-19 6.832e-19 -18.166 -18.165 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.956 -122.955 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -17365,13 +17331,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.825e-13 - H2 9.124e-14 9.139e-14 -13.040 -13.039 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.304 -66.304 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.703 -68.703 0.001 (0) -[13C](-4) 7.560e-21 - [13C]H4 7.560e-21 7.573e-21 -20.121 -20.121 0.001 (0) +H(0) 1.158e-39 + H2 5.791e-40 5.801e-40 -39.237 -39.237 0.001 (0) +O(0) 2.474e-14 + O2 1.232e-14 1.234e-14 -13.909 -13.909 0.001 (0) + O[18O] 4.916e-17 4.924e-17 -16.308 -16.308 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.911 -124.910 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) @@ -17390,8 +17356,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 3.971e-33 - [14C]H4 3.971e-33 3.978e-33 -32.401 -32.400 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.191 -137.190 0.001 (0) [14C](4) 3.449e-17 H[14C]O3- 2.786e-17 2.549e-17 -16.555 -16.594 -0.039 (0) [14C]O2 5.799e-18 5.809e-18 -17.237 -17.236 0.001 (0) @@ -17419,23 +17385,23 @@ 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 -68.703 -68.703 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.704 -71.704 0.001 (0) +[18O](0) 4.925e-17 + O[18O] 4.916e-17 4.924e-17 -16.308 -16.308 0.001 (0) + [18O]2 4.904e-20 4.912e-20 -19.309 -19.309 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.26 -20.12 -2.86 [13C]H4 + [13C]H4(g) -122.05 -124.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 + [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] - [18O]2(g) -69.41 -71.70 -2.29 [18O]2 + [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] @@ -17449,14 +17415,14 @@ 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) -15.31 -18.17 -2.86 CH4 + CH4(g) -120.10 -122.96 -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) -9.89 -13.04 -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) -63.41 -66.30 -2.89 O2 - O[18O](g) -66.11 -69.00 -2.89 O[18O] + O2(g) -11.02 -13.91 -2.89 O2 + O[18O](g) -13.72 -16.61 -2.89 O[18O] ------------------ @@ -17539,6 +17505,7 @@ Calcite 5.00e-04 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(18O) O2(aq) 1.99520e-03 -4.9889 permil R(13C) CO2(aq) 1.10837e-02 -8.6323 permil R(14C) CO2(aq) 5.36318e-15 0.4561 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -17548,8 +17515,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9889 permil R(13C) CO3-2 1.11641e-02 -1.4426 permil R(14C) CO3-2 5.44125e-15 0.46274 pmc - R(13C) CH4(aq) 1.10837e-02 -8.6323 permil - R(14C) CH4(aq) 5.36318e-15 0.4561 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12023e-02 1.9731 permil R(14C) Calcite 5.47854e-15 0.46591 pmc @@ -17562,15 +17527,14 @@ 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 -2.2964e-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 -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 -1.7508e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6965e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 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 @@ -17579,25 +17543,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 3.177e-17 3.168e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.076 Adjusted to redox equilibrium + pe = 11.101 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.470e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Electrical balance (eq) = -2.223e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17609,8 +17573,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.255e-18 - CH4 1.255e-18 1.257e-18 -17.901 -17.901 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.317 -123.316 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -17639,13 +17603,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.125e-13 - H2 1.063e-13 1.064e-13 -12.974 -12.973 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.437 -66.436 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.836 -68.835 0.001 (0) -[13C](-4) 1.391e-20 - [13C]H4 1.391e-20 1.393e-20 -19.857 -19.856 0.001 (0) +H(0) 9.409e-40 + H2 4.704e-40 4.712e-40 -39.327 -39.327 0.001 (0) +O(0) 3.748e-14 + O2 1.867e-14 1.870e-14 -13.729 -13.728 0.001 (0) + O[18O] 7.449e-17 7.461e-17 -16.128 -16.127 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.272 -125.271 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) @@ -17664,8 +17628,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 6.732e-33 - [14C]H4 6.732e-33 6.743e-33 -32.172 -32.171 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.587 -137.587 0.001 (0) [14C](4) 3.177e-17 H[14C]O3- 2.566e-17 2.348e-17 -16.591 -16.629 -0.039 (0) [14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0) @@ -17693,23 +17657,23 @@ 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 -68.836 -68.835 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.837 -71.836 0.001 (0) +[18O](0) 7.464e-17 + O[18O] 7.449e-17 7.461e-17 -16.128 -16.127 0.001 (0) + [18O]2 7.431e-20 7.443e-20 -19.129 -19.128 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI 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]H4(g) -122.41 -125.27 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -29.31 -32.17 -2.86 [14C]H4 + [14C]H4(g) -134.73 -137.59 -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) -69.55 -71.84 -2.29 [18O]2 + [18O]2(g) -16.84 -19.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17723,14 +17687,14 @@ 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) -15.04 -17.90 -2.86 CH4 + CH4(g) -120.46 -123.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.82 -12.97 -3.15 H2 + H2(g) -36.18 -39.33 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.54 -66.44 -2.89 O2 - O[18O](g) -66.24 -69.14 -2.89 O[18O] + O2(g) -10.84 -13.73 -2.89 O2 + O[18O](g) -13.54 -16.43 -2.89 O[18O] ------------------ @@ -17813,17 +17777,16 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9887 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9887 permil R(13C) CO2(aq) 1.10838e-02 -8.6246 permil R(14C) CO2(aq) 4.94069e-15 0.42017 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 0.00024387 permil + R(13C) HCO3- 1.11802e-02 0.00024386 permil R(14C) HCO3- 5.02703e-15 0.42751 pmc R(18O) CO3-2 1.99520e-03 -4.9887 permil R(13C) CO3-2 1.11642e-02 -1.4348 permil R(14C) CO3-2 5.01261e-15 0.42628 pmc - R(13C) CH4(aq) 1.10838e-02 -8.6246 permil - R(14C) CH4(aq) 4.94069e-15 0.42017 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12023e-02 1.9809 permil R(14C) Calcite 5.04696e-15 0.4292 pmc @@ -17836,15 +17799,14 @@ 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 -2.2337e-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 -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 -1.7608e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6305e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17853,25 +17815,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 2.927e-17 2.918e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.137 Adjusted to redox equilibrium + pe = 11.011 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -2.235e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17883,8 +17845,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.873e-18 - CH4 3.873e-18 3.880e-18 -17.412 -17.411 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.596 -122.595 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -17913,13 +17875,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.817e-13 - H2 1.408e-13 1.411e-13 -12.851 -12.851 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.681 -66.681 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.080 -69.080 0.001 (0) -[13C](-4) 4.293e-20 - [13C]H4 4.293e-20 4.300e-20 -19.367 -19.367 0.001 (0) +H(0) 1.425e-39 + H2 7.123e-40 7.135e-40 -39.147 -39.147 0.001 (0) +O(0) 1.635e-14 + O2 8.143e-15 8.156e-15 -14.089 -14.089 0.001 (0) + O[18O] 3.249e-17 3.255e-17 -16.488 -16.488 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.551 -124.551 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) @@ -17938,8 +17900,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.914e-32 - [14C]H4 1.914e-32 1.917e-32 -31.718 -31.717 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.902 -136.902 0.001 (0) [14C](4) 2.927e-17 H[14C]O3- 2.364e-17 2.163e-17 -16.626 -16.665 -0.039 (0) [14C]O2 4.921e-18 4.930e-18 -17.308 -17.307 0.001 (0) @@ -17967,23 +17929,23 @@ 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 -69.080 -69.080 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.081 -72.081 0.001 (0) +[18O](0) 3.256e-17 + O[18O] 3.249e-17 3.255e-17 -16.488 -16.488 0.001 (0) + [18O]2 3.241e-20 3.247e-20 -19.489 -19.489 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.51 -19.37 -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) -21.20 -22.71 -1.50 [14C][18O]2 - [14C]H4(g) -28.86 -31.72 -2.86 [14C]H4 + [14C]H4(g) -134.04 -136.90 -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) -69.79 -72.08 -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) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17997,14 +17959,14 @@ 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) -14.55 -17.41 -2.86 CH4 + CH4(g) -119.74 -122.60 -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) -9.70 -12.85 -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) -63.79 -66.68 -2.89 O2 - O[18O](g) -66.49 -69.38 -2.89 O[18O] + O2(g) -11.20 -14.09 -2.89 O2 + O[18O](g) -13.90 -16.79 -2.89 O[18O] ------------------ @@ -18087,6 +18049,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9886 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9886 permil R(13C) CO2(aq) 1.10839e-02 -8.6175 permil R(14C) CO2(aq) 4.55148e-15 0.38707 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -18096,8 +18059,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9886 permil R(13C) CO3-2 1.11642e-02 -1.4277 permil R(14C) CO3-2 4.61773e-15 0.3927 pmc - R(13C) CH4(aq) 1.10839e-02 -8.6175 permil - R(14C) CH4(aq) 4.55148e-15 0.38707 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12024e-02 1.988 permil R(14C) Calcite 4.64938e-15 0.39539 pmc @@ -18110,15 +18071,14 @@ 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 -1.5543e-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 -1.8057e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6713e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -3.9968e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18127,25 +18087,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 2.696e-17 2.688e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.094 Adjusted to redox equilibrium + pe = 11.065 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Electrical balance (eq) = -2.249e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 45 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18157,8 +18117,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.753e-18 - CH4 1.753e-18 1.756e-18 -17.756 -17.755 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.029 -123.028 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -18187,13 +18147,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.310e-13 - H2 1.155e-13 1.157e-13 -12.937 -12.937 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.509 -66.509 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.908 -68.908 0.001 (0) -[13C](-4) 1.943e-20 - [13C]H4 1.943e-20 1.947e-20 -19.711 -19.711 0.001 (0) +H(0) 1.110e-39 + H2 5.552e-40 5.561e-40 -39.256 -39.255 0.001 (0) +O(0) 2.691e-14 + O2 1.340e-14 1.342e-14 -13.873 -13.872 0.001 (0) + O[18O] 5.348e-17 5.357e-17 -16.272 -16.271 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.984 -124.984 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) @@ -18212,8 +18172,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 7.980e-33 - [14C]H4 7.980e-33 7.994e-33 -32.098 -32.097 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.371 -137.370 0.001 (0) [14C](4) 2.696e-17 H[14C]O3- 2.178e-17 1.993e-17 -16.662 -16.701 -0.039 (0) [14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0) @@ -18241,23 +18201,23 @@ 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 -68.908 -68.908 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.909 -71.909 0.001 (0) +[18O](0) 5.359e-17 + O[18O] 5.348e-17 5.357e-17 -16.272 -16.271 0.001 (0) + [18O]2 5.335e-20 5.344e-20 -19.273 -19.272 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI 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]H4(g) -122.12 -124.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 + [14C]H4(g) -134.51 -137.37 -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) -69.62 -71.91 -2.29 [18O]2 + [18O]2(g) -16.98 -19.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18271,14 +18231,14 @@ 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) -120.17 -123.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.79 -12.94 -3.15 H2 + H2(g) -36.10 -39.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.62 -66.51 -2.89 O2 - O[18O](g) -66.32 -69.21 -2.89 O[18O] + O2(g) -10.98 -13.87 -2.89 O2 + O[18O](g) -13.68 -16.57 -2.89 O[18O] ------------------ @@ -18361,6 +18321,7 @@ Calcite 5.00e-04 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 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9884 permil R(13C) CO2(aq) 1.10839e-02 -8.611 permil R(14C) CO2(aq) 4.19293e-15 0.35658 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -18370,8 +18331,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9884 permil R(13C) CO3-2 1.11643e-02 -1.4212 permil R(14C) CO3-2 4.25396e-15 0.36177 pmc - R(13C) CH4(aq) 1.10839e-02 -8.611 permil - R(14C) CH4(aq) 4.19293e-15 0.35658 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12025e-02 1.9946 permil R(14C) Calcite 4.28312e-15 0.36425 pmc @@ -18384,15 +18343,14 @@ 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 -2.2564e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8441e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7706e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -1.8874e-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 @@ -18401,25 +18359,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 2.484e-17 2.477e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.117 Adjusted to redox equilibrium + pe = 11.094 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.469e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Electrical balance (eq) = -2.249e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18431,8 +18389,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.663e-18 - CH4 2.663e-18 2.667e-18 -17.575 -17.574 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.259 -123.258 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -18461,13 +18419,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.565e-13 - H2 1.282e-13 1.285e-13 -12.892 -12.891 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.600 -66.599 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.999 -68.998 0.001 (0) -[13C](-4) 2.951e-20 - [13C]H4 2.951e-20 2.956e-20 -19.530 -19.529 0.001 (0) +H(0) 9.728e-40 + H2 4.864e-40 4.872e-40 -39.313 -39.312 0.001 (0) +O(0) 3.506e-14 + O2 1.746e-14 1.749e-14 -13.758 -13.757 0.001 (0) + O[18O] 6.968e-17 6.979e-17 -16.157 -16.156 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.214 -125.213 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 1.106e-05 -4.957 -4.956 0.001 (0) @@ -18486,8 +18444,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.116e-32 - [14C]H4 1.116e-32 1.118e-32 -31.952 -31.951 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.636 -137.636 0.001 (0) [14C](4) 2.484e-17 H[14C]O3- 2.006e-17 1.836e-17 -16.698 -16.736 -0.039 (0) [14C]O2 4.177e-18 4.183e-18 -17.379 -17.378 0.001 (0) @@ -18515,23 +18473,23 @@ 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 -68.999 -68.998 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.000 -71.999 0.001 (0) +[18O](0) 6.982e-17 + O[18O] 6.968e-17 6.979e-17 -16.157 -16.156 0.001 (0) + [18O]2 6.951e-20 6.963e-20 -19.158 -19.157 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.67 -19.53 -2.86 [13C]H4 + [13C]H4(g) -122.35 -125.21 -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) -21.27 -22.78 -1.50 [14C][18O]2 - [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 + [14C]H4(g) -134.78 -137.64 -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) -69.71 -72.00 -2.29 [18O]2 + [18O]2(g) -16.87 -19.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18545,14 +18503,14 @@ 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) -14.71 -17.57 -2.86 CH4 + CH4(g) -120.40 -123.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.74 -12.89 -3.15 H2 + H2(g) -36.16 -39.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.71 -66.60 -2.89 O2 - O[18O](g) -66.41 -69.30 -2.89 O[18O] + O2(g) -10.86 -13.76 -2.89 O2 + O[18O](g) -13.56 -16.46 -2.89 O[18O] ------------------ @@ -18635,6 +18593,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9883 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9883 permil R(13C) CO2(aq) 1.10840e-02 -8.605 permil R(14C) CO2(aq) 3.86262e-15 0.32849 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -18644,8 +18603,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9883 permil R(13C) CO3-2 1.11644e-02 -1.4151 permil R(14C) CO3-2 3.91885e-15 0.33327 pmc - R(13C) CH4(aq) 1.10840e-02 -8.605 permil - R(14C) CH4(aq) 3.86262e-15 0.32849 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12026e-02 2.0007 permil R(14C) Calcite 3.94571e-15 0.33555 pmc @@ -18658,15 +18615,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2382e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8145e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7163e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18675,25 +18631,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 2.288e-17 2.282e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.148 Adjusted to redox equilibrium + pe = 11.042 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.473e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.158e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18705,8 +18661,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.727e-18 - CH4 4.727e-18 4.735e-18 -17.325 -17.325 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.848 -122.848 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -18735,13 +18691,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.961e-13 - H2 1.480e-13 1.483e-13 -12.830 -12.829 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.725 -66.724 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.124 -69.123 0.001 (0) -[13C](-4) 5.239e-20 - [13C]H4 5.239e-20 5.248e-20 -19.281 -19.280 0.001 (0) +H(0) 1.232e-39 + H2 6.161e-40 6.171e-40 -39.210 -39.210 0.001 (0) +O(0) 2.186e-14 + O2 1.089e-14 1.090e-14 -13.963 -13.962 0.001 (0) + O[18O] 4.344e-17 4.351e-17 -16.362 -16.361 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.804 -124.803 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) @@ -18760,8 +18716,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.826e-32 - [14C]H4 1.826e-32 1.829e-32 -31.739 -31.738 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.261 -137.261 0.001 (0) [14C](4) 2.288e-17 H[14C]O3- 1.848e-17 1.691e-17 -16.733 -16.772 -0.039 (0) [14C]O2 3.848e-18 3.854e-18 -17.415 -17.414 0.001 (0) @@ -18789,23 +18745,23 @@ 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 -69.124 -69.123 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.125 -72.124 0.001 (0) +[18O](0) 4.352e-17 + O[18O] 4.344e-17 4.351e-17 -16.362 -16.361 0.001 (0) + [18O]2 4.333e-20 4.341e-20 -19.363 -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) -16.42 -19.28 -2.86 [13C]H4 + [13C]H4(g) -121.94 -124.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.88 -31.74 -2.86 [14C]H4 + [14C]H4(g) -134.40 -137.26 -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) -69.83 -72.12 -2.29 [18O]2 + [18O]2(g) -17.07 -19.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18819,14 +18775,14 @@ 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) -14.46 -17.32 -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) -9.68 -12.83 -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) -63.83 -66.72 -2.89 O2 - O[18O](g) -66.53 -69.42 -2.89 O[18O] + O2(g) -11.07 -13.96 -2.89 O2 + O[18O](g) -13.77 -16.66 -2.89 O[18O] ------------------ @@ -18909,6 +18865,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9882 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9882 permil R(13C) CO2(aq) 1.10841e-02 -8.5995 permil R(14C) CO2(aq) 3.55834e-15 0.30261 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -18918,8 +18875,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9882 permil R(13C) CO3-2 1.11644e-02 -1.4095 permil R(14C) CO3-2 3.61014e-15 0.30701 pmc - R(13C) CH4(aq) 1.10841e-02 -8.5995 permil - R(14C) CH4(aq) 3.55834e-15 0.30261 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12026e-02 2.0063 permil R(14C) Calcite 3.63488e-15 0.30912 pmc @@ -18932,15 +18887,14 @@ 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 -2.263e-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 -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 -1.6571e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.753e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18949,25 +18903,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 2.108e-17 2.102e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.170 Adjusted to redox equilibrium + pe = 11.029 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.475e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 46 + Electrical balance (eq) = -2.165e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18979,8 +18933,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.118e-18 - CH4 7.118e-18 7.130e-18 -17.148 -17.147 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.739 -122.738 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -19009,13 +18963,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.280e-13 - H2 1.640e-13 1.643e-13 -12.785 -12.784 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.813 -66.813 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.212 -69.212 0.001 (0) -[13C](-4) 7.890e-20 - [13C]H4 7.890e-20 7.903e-20 -19.103 -19.102 0.001 (0) +H(0) 1.312e-39 + H2 6.562e-40 6.573e-40 -39.183 -39.182 0.001 (0) +O(0) 1.926e-14 + O2 9.594e-15 9.610e-15 -14.018 -14.017 0.001 (0) + O[18O] 3.828e-17 3.835e-17 -16.417 -16.416 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.694 -124.693 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) @@ -19034,8 +18988,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.533e-32 - [14C]H4 2.533e-32 2.537e-32 -31.596 -31.596 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.187 -137.187 0.001 (0) [14C](4) 2.108e-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) @@ -19063,23 +19017,23 @@ 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 -69.212 -69.212 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.214 -72.213 0.001 (0) +[18O](0) 3.836e-17 + O[18O] 3.828e-17 3.835e-17 -16.417 -16.416 0.001 (0) + [18O]2 3.819e-20 3.825e-20 -19.418 -19.417 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI 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) -121.83 -124.69 -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) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.74 -31.60 -2.86 [14C]H4 + [14C]H4(g) -134.33 -137.19 -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) -69.92 -72.21 -2.29 [18O]2 + [18O]2(g) -17.13 -19.42 -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] @@ -19093,14 +19047,14 @@ 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) -14.29 -17.15 -2.86 CH4 + CH4(g) -119.88 -122.74 -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) -9.63 -12.78 -3.15 H2 + H2(g) -36.03 -39.18 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.92 -66.81 -2.89 O2 - O[18O](g) -66.62 -69.51 -2.89 O[18O] + O2(g) -11.12 -14.02 -2.89 O2 + O[18O](g) -13.82 -16.72 -2.89 O[18O] ------------------ @@ -19183,6 +19137,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.988 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.988 permil R(13C) CO2(aq) 1.10841e-02 -8.5944 permil R(14C) CO2(aq) 3.27803e-15 0.27877 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -19192,8 +19147,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.988 permil R(13C) CO3-2 1.11645e-02 -1.4044 permil R(14C) CO3-2 3.32575e-15 0.28283 pmc - R(13C) CH4(aq) 1.10841e-02 -8.5944 permil - R(14C) CH4(aq) 3.27803e-15 0.27877 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12027e-02 2.0114 permil R(14C) Calcite 3.34854e-15 0.28477 pmc @@ -19206,15 +19159,14 @@ 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 -2.2253e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7054e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7717e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -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 @@ -19223,25 +19175,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.942e-17 1.936e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.176 Adjusted to redox equilibrium + pe = 11.074 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.478e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 + Electrical balance (eq) = -2.160e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19253,8 +19205,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.831e-18 - CH4 7.831e-18 7.844e-18 -17.106 -17.105 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.104 -123.103 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -19283,13 +19235,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.359e-13 - H2 1.679e-13 1.682e-13 -12.775 -12.774 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.834 -66.833 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.233 -69.232 0.001 (0) -[13C](-4) 8.680e-20 - [13C]H4 8.680e-20 8.694e-20 -19.061 -19.061 0.001 (0) +H(0) 1.064e-39 + H2 5.319e-40 5.328e-40 -39.274 -39.273 0.001 (0) +O(0) 2.932e-14 + O2 1.460e-14 1.463e-14 -13.836 -13.835 0.001 (0) + O[18O] 5.828e-17 5.837e-17 -16.235 -16.234 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.059 -125.058 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) @@ -19308,8 +19260,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.567e-32 - [14C]H4 2.567e-32 2.571e-32 -31.591 -31.590 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.588 -137.587 0.001 (0) [14C](4) 1.942e-17 H[14C]O3- 1.569e-17 1.435e-17 -16.805 -16.843 -0.039 (0) [14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0) @@ -19337,23 +19289,23 @@ 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 -69.233 -69.232 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.234 -72.234 0.001 (0) +[18O](0) 5.839e-17 + O[18O] 5.828e-17 5.837e-17 -16.235 -16.234 0.001 (0) + [18O]2 5.814e-20 5.823e-20 -19.236 -19.235 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.20 -19.06 -2.86 [13C]H4 + [13C]H4(g) -122.20 -125.06 -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) -21.38 -22.89 -1.50 [14C][18O]2 - [14C]H4(g) -28.73 -31.59 -2.86 [14C]H4 + [14C]H4(g) -134.73 -137.59 -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) -69.94 -72.23 -2.29 [18O]2 + [18O]2(g) -16.94 -19.23 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19367,14 +19319,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.25 -17.11 -2.86 CH4 + CH4(g) -120.24 -123.10 -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) -9.62 -12.77 -3.15 H2 + H2(g) -36.12 -39.27 -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) -63.94 -66.83 -2.89 O2 - O[18O](g) -66.64 -69.53 -2.89 O[18O] + O2(g) -10.94 -13.83 -2.89 O2 + O[18O](g) -13.64 -16.53 -2.89 O[18O] ------------------ @@ -19457,6 +19409,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9879 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9879 permil R(13C) CO2(aq) 1.10842e-02 -8.5897 permil R(14C) CO2(aq) 3.01980e-15 0.25681 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -19466,8 +19419,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9879 permil R(13C) CO3-2 1.11646e-02 -1.3997 permil R(14C) CO3-2 3.06376e-15 0.26055 pmc - R(13C) CH4(aq) 1.10842e-02 -8.5897 permil - R(14C) CH4(aq) 3.01980e-15 0.25681 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12027e-02 2.0162 permil R(14C) Calcite 3.08475e-15 0.26233 pmc @@ -19480,15 +19431,14 @@ 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 -2.2505e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-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 -1.5776e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8071e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0658e-11 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 @@ -19497,25 +19447,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.789e-17 1.784e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.171 Adjusted to redox equilibrium + pe = 11.056 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.477e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -2.166e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19527,8 +19477,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.216e-18 - CH4 7.216e-18 7.228e-18 -17.142 -17.141 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.962 -122.961 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -19557,13 +19507,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.291e-13 - H2 1.645e-13 1.648e-13 -12.784 -12.783 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.816 -66.816 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.215 -69.215 0.001 (0) -[13C](-4) 7.998e-20 - [13C]H4 7.998e-20 8.011e-20 -19.097 -19.096 0.001 (0) +H(0) 1.154e-39 + H2 5.770e-40 5.780e-40 -39.239 -39.238 0.001 (0) +O(0) 2.492e-14 + O2 1.241e-14 1.243e-14 -13.906 -13.906 0.001 (0) + O[18O] 4.952e-17 4.960e-17 -16.305 -16.305 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.917 -124.917 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) @@ -19582,8 +19532,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.179e-32 - [14C]H4 2.179e-32 2.183e-32 -31.662 -31.661 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.482 -137.481 0.001 (0) [14C](4) 1.789e-17 H[14C]O3- 1.445e-17 1.322e-17 -16.840 -16.879 -0.039 (0) [14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0) @@ -19611,23 +19561,23 @@ 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 -69.215 -69.215 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.216 -72.216 0.001 (0) +[18O](0) 4.961e-17 + O[18O] 4.952e-17 4.960e-17 -16.305 -16.305 0.001 (0) + [18O]2 4.940e-20 4.948e-20 -19.306 -19.306 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI 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) -122.06 -124.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.80 -31.66 -2.86 [14C]H4 + [14C]H4(g) -134.62 -137.48 -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) -69.93 -72.22 -2.29 [18O]2 + [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] @@ -19641,14 +19591,14 @@ 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) -120.10 -122.96 -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) -9.63 -12.78 -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) -63.92 -66.82 -2.89 O2 - O[18O](g) -66.62 -69.52 -2.89 O[18O] + O2(g) -11.01 -13.91 -2.89 O2 + O[18O](g) -13.71 -16.61 -2.89 O[18O] ------------------ @@ -19731,6 +19681,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9878 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9878 permil R(13C) CO2(aq) 1.10842e-02 -8.5854 permil R(14C) CO2(aq) 2.78191e-15 0.23658 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -19740,8 +19691,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9878 permil R(13C) CO3-2 1.11646e-02 -1.3953 permil R(14C) CO3-2 2.82240e-15 0.24002 pmc - R(13C) CH4(aq) 1.10842e-02 -8.5854 permil - R(14C) CH4(aq) 2.78191e-15 0.23658 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12028e-02 2.0206 permil R(14C) Calcite 2.84175e-15 0.24167 pmc @@ -19754,15 +19703,14 @@ 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 -2.26e-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 -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 -1.6948e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8477e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19771,25 +19719,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.648e-17 1.643e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.158 Adjusted to redox equilibrium + pe = 11.133 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.478e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -2.180e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19801,8 +19749,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.664e-18 - CH4 5.664e-18 5.673e-18 -17.247 -17.246 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.573 -123.572 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -19831,13 +19779,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.097e-13 - H2 1.549e-13 1.551e-13 -12.810 -12.809 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.764 -66.763 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.163 -69.162 0.001 (0) -[13C](-4) 6.278e-20 - [13C]H4 6.278e-20 6.288e-20 -19.202 -19.201 0.001 (0) +H(0) 8.120e-40 + H2 4.060e-40 4.067e-40 -39.391 -39.391 0.001 (0) +O(0) 5.032e-14 + O2 2.506e-14 2.510e-14 -13.601 -13.600 0.001 (0) + O[18O] 1.000e-16 1.002e-16 -16.000 -15.999 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.528 -125.527 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) @@ -19856,8 +19804,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.576e-32 - [14C]H4 1.576e-32 1.578e-32 -31.803 -31.802 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.128 -138.128 0.001 (0) [14C](4) 1.648e-17 H[14C]O3- 1.331e-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) @@ -19885,23 +19833,23 @@ 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 -69.163 -69.162 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.164 -72.163 0.001 (0) +[18O](0) 1.002e-16 + O[18O] 1.000e-16 1.002e-16 -16.000 -15.999 0.001 (0) + [18O]2 9.977e-20 9.993e-20 -19.001 -19.000 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.34 -19.20 -2.86 [13C]H4 + [13C]H4(g) -122.67 -125.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.94 -31.80 -2.86 [14C]H4 + [14C]H4(g) -135.27 -138.13 -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) -69.87 -72.16 -2.29 [18O]2 + [18O]2(g) -16.71 -19.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19915,14 +19863,14 @@ 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) -14.39 -17.25 -2.86 CH4 + CH4(g) -120.71 -123.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.66 -12.81 -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) -63.87 -66.76 -2.89 O2 - O[18O](g) -66.57 -69.46 -2.89 O[18O] + O2(g) -10.71 -13.60 -2.89 O2 + O[18O](g) -13.41 -16.30 -2.89 O[18O] ------------------ @@ -20005,6 +19953,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9876 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9876 permil R(13C) CO2(aq) 1.10843e-02 -8.5814 permil R(14C) CO2(aq) 2.56276e-15 0.21794 pmc R(18O) CO2(aq) 2.07916e-03 36.887 permil @@ -20014,8 +19963,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9876 permil R(13C) CO3-2 1.11646e-02 -1.3913 permil R(14C) CO3-2 2.60007e-15 0.22112 pmc - R(13C) CH4(aq) 1.10843e-02 -8.5814 permil - R(14C) CH4(aq) 2.56276e-15 0.21794 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12028e-02 2.0246 permil R(14C) Calcite 2.61788e-15 0.22263 pmc @@ -20028,15 +19975,14 @@ 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 -2.2745e-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 -4.5519e-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 -1.6913e-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 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.7311e-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 @@ -20045,25 +19991,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.518e-17 1.514e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.106 Adjusted to redox equilibrium + pe = 11.196 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.481e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -2.165e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 59 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20075,8 +20021,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.165e-18 - CH4 2.165e-18 2.169e-18 -17.665 -17.664 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.079 -124.078 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -20105,13 +20051,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.436e-13 - H2 1.218e-13 1.220e-13 -12.914 -12.914 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.555 -66.554 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.954 -68.953 0.001 (0) -[13C](-4) 2.400e-20 - [13C]H4 2.400e-20 2.404e-20 -19.620 -19.619 0.001 (0) +H(0) 6.067e-40 + H2 3.034e-40 3.039e-40 -39.518 -39.517 0.001 (0) +O(0) 9.014e-14 + O2 4.489e-14 4.497e-14 -13.348 -13.347 0.001 (0) + O[18O] 1.791e-16 1.794e-16 -15.747 -15.746 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.034 -126.034 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -20130,8 +20076,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 5.548e-33 - [14C]H4 5.548e-33 5.558e-33 -32.256 -32.255 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.670 -138.670 0.001 (0) [14C](4) 1.518e-17 H[14C]O3- 1.226e-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) @@ -20159,23 +20105,23 @@ 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 -68.954 -68.953 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.955 -71.954 0.001 (0) +[18O](0) 1.795e-16 + O[18O] 1.791e-16 1.794e-16 -15.747 -15.746 0.001 (0) + [18O]2 1.787e-19 1.790e-19 -18.748 -18.747 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.76 -19.62 -2.86 [13C]H4 + [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -29.40 -32.26 -2.86 [14C]H4 + [14C]H4(g) -135.81 -138.67 -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) -69.66 -71.95 -2.29 [18O]2 + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20189,14 +20135,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.80 -17.66 -2.86 CH4 + CH4(g) -121.22 -124.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.66 -66.55 -2.89 O2 - O[18O](g) -66.36 -69.25 -2.89 O[18O] + O2(g) -10.45 -13.35 -2.89 O2 + O[18O](g) -13.15 -16.05 -2.89 O[18O] ------------------ @@ -20279,6 +20225,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9875 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9875 permil R(13C) CO2(aq) 1.10843e-02 -8.5777 permil R(14C) CO2(aq) 2.36087e-15 0.20077 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -20288,8 +20235,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9875 permil R(13C) CO3-2 1.11647e-02 -1.3876 permil R(14C) CO3-2 2.39524e-15 0.2037 pmc - R(13C) CH4(aq) 1.10843e-02 -8.5777 permil - R(14C) CH4(aq) 2.36087e-15 0.20077 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12029e-02 2.0283 permil R(14C) Calcite 2.41166e-15 0.20509 pmc @@ -20302,15 +20247,14 @@ 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 -2.2297e-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 -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 -1.8134e-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 1.7542e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20319,25 +20263,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.399e-17 1.394e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.100 Adjusted to redox equilibrium + pe = 11.208 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.482e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Electrical balance (eq) = -2.184e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20349,8 +20293,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.956e-18 - CH4 1.956e-18 1.959e-18 -17.709 -17.708 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.172 -124.171 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -20379,13 +20323,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.374e-13 - H2 1.187e-13 1.189e-13 -12.925 -12.925 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.533 -66.532 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.932 -68.931 0.001 (0) -[13C](-4) 2.168e-20 - [13C]H4 2.168e-20 2.171e-20 -19.664 -19.663 0.001 (0) +H(0) 5.751e-40 + H2 2.875e-40 2.880e-40 -39.541 -39.541 0.001 (0) +O(0) 1.003e-13 + O2 4.997e-14 5.005e-14 -13.301 -13.301 0.001 (0) + O[18O] 1.994e-16 1.997e-16 -15.700 -15.700 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.127 -126.127 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) @@ -20404,8 +20348,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 4.617e-33 - [14C]H4 4.617e-33 4.625e-33 -32.336 -32.335 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.799 -138.798 0.001 (0) [14C](4) 1.399e-17 H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.986 -0.039 (0) [14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0) @@ -20433,23 +20377,23 @@ 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 -68.932 -68.931 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.933 -71.932 0.001 (0) +[18O](0) 1.998e-16 + O[18O] 1.994e-16 1.997e-16 -15.700 -15.700 0.001 (0) + [18O]2 1.989e-19 1.993e-19 -18.701 -18.701 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.80 -19.66 -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) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -29.47 -32.33 -2.86 [14C]H4 + [14C]H4(g) -135.94 -138.80 -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) -69.64 -71.93 -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] @@ -20463,14 +20407,14 @@ 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) -14.85 -17.71 -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) -9.77 -12.92 -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) -63.64 -66.53 -2.89 O2 - O[18O](g) -66.34 -69.23 -2.89 O[18O] + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] ------------------ @@ -20553,6 +20497,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9873 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9873 permil R(13C) CO2(aq) 1.10843e-02 -8.5743 permil R(14C) CO2(aq) 2.17489e-15 0.18496 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -20562,8 +20507,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9873 permil R(13C) CO3-2 1.11647e-02 -1.3842 permil R(14C) CO3-2 2.20655e-15 0.18765 pmc - R(13C) CH4(aq) 1.10843e-02 -8.5743 permil - R(14C) CH4(aq) 2.17489e-15 0.18496 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12029e-02 2.0317 permil R(14C) Calcite 2.22167e-15 0.18894 pmc @@ -20576,15 +20519,14 @@ 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 -2.248e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7674e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6573e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 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 @@ -20593,25 +20535,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.288e-17 1.285e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.022 Adjusted to redox equilibrium + pe = 11.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.482e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 + Electrical balance (eq) = -2.191e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20623,8 +20565,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.661e-19 - CH4 4.661e-19 4.669e-19 -18.332 -18.331 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.226 -124.225 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -20653,13 +20595,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.659e-13 - H2 8.295e-14 8.309e-14 -13.081 -13.080 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.222 -66.221 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.621 -68.620 0.001 (0) -[13C](-4) 5.167e-21 - [13C]H4 5.167e-21 5.175e-21 -20.287 -20.286 0.001 (0) +H(0) 5.574e-40 + H2 2.787e-40 2.792e-40 -39.555 -39.554 0.001 (0) +O(0) 1.068e-13 + O2 5.318e-14 5.327e-14 -13.274 -13.274 0.001 (0) + O[18O] 2.122e-16 2.126e-16 -15.673 -15.672 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.181 -126.181 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) @@ -20678,8 +20620,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.014e-33 - [14C]H4 1.014e-33 1.015e-33 -32.994 -32.993 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.889 -138.888 0.001 (0) [14C](4) 1.288e-17 H[14C]O3- 1.041e-17 9.522e-18 -16.983 -17.021 -0.039 (0) [14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0) @@ -20707,23 +20649,23 @@ 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 -68.621 -68.620 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.622 -71.621 0.001 (0) +[18O](0) 2.126e-16 + O[18O] 2.122e-16 2.126e-16 -15.673 -15.672 0.001 (0) + [18O]2 2.117e-19 2.121e-19 -18.674 -18.674 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.43 -20.29 -2.86 [13C]H4 + [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -30.13 -32.99 -2.86 [14C]H4 + [14C]H4(g) -136.03 -138.89 -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) -69.33 -71.62 -2.29 [18O]2 + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20737,14 +20679,14 @@ 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) -15.47 -18.33 -2.86 CH4 + CH4(g) -121.37 -124.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.93 -13.08 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.33 -66.22 -2.89 O2 - O[18O](g) -66.03 -68.92 -2.89 O[18O] + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] ------------------ @@ -20827,6 +20769,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9872 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9872 permil R(13C) CO2(aq) 1.10844e-02 -8.5712 permil R(14C) CO2(aq) 2.00356e-15 0.17039 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -20836,8 +20779,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9872 permil R(13C) CO3-2 1.11648e-02 -1.381 permil R(14C) CO3-2 2.03273e-15 0.17287 pmc - R(13C) CH4(aq) 1.10844e-02 -8.5712 permil - R(14C) CH4(aq) 2.00356e-15 0.17039 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12030e-02 2.0349 permil R(14C) Calcite 2.04666e-15 0.17405 pmc @@ -20850,15 +20791,14 @@ 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 -2.2825e-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 -1.7331e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6253e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.2434e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20867,25 +20807,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.187e-17 1.183e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.020 Adjusted to redox equilibrium + pe = 11.230 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.482e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -2.204e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20897,8 +20837,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.443e-19 - CH4 4.443e-19 4.450e-19 -18.352 -18.352 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.352 -124.352 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -20927,13 +20867,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.639e-13 - H2 8.196e-14 8.210e-14 -13.086 -13.086 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.211 -66.210 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.610 -68.609 0.001 (0) -[13C](-4) 4.924e-21 - [13C]H4 4.924e-21 4.932e-21 -20.308 -20.307 0.001 (0) +H(0) 5.184e-40 + H2 2.592e-40 2.596e-40 -39.586 -39.586 0.001 (0) +O(0) 1.235e-13 + O2 6.150e-14 6.160e-14 -13.211 -13.210 0.001 (0) + O[18O] 2.454e-16 2.458e-16 -15.610 -15.609 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.308 -126.307 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) @@ -20952,8 +20892,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 8.901e-34 - [14C]H4 8.901e-34 8.916e-34 -33.051 -33.050 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.051 -139.050 0.001 (0) [14C](4) 1.187e-17 H[14C]O3- 9.587e-18 8.772e-18 -17.018 -17.057 -0.039 (0) [14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0) @@ -20981,23 +20921,23 @@ 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 -68.610 -68.609 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.611 -71.610 0.001 (0) +[18O](0) 2.459e-16 + O[18O] 2.454e-16 2.458e-16 -15.610 -15.609 0.001 (0) + [18O]2 2.448e-19 2.452e-19 -18.611 -18.610 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.45 -20.31 -2.86 [13C]H4 + [13C]H4(g) -123.45 -126.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -30.19 -33.05 -2.86 [14C]H4 + [14C]H4(g) -136.19 -139.05 -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) -69.32 -71.61 -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] @@ -21011,14 +20951,14 @@ 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) -15.49 -18.35 -2.86 CH4 + CH4(g) -121.49 -124.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.94 -13.09 -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) -63.32 -66.21 -2.89 O2 - O[18O](g) -66.02 -68.91 -2.89 O[18O] + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] ------------------ @@ -21101,6 +21041,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9871 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9871 permil R(13C) CO2(aq) 1.10844e-02 -8.5683 permil R(14C) CO2(aq) 1.84573e-15 0.15696 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -21110,8 +21051,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9871 permil R(13C) CO3-2 1.11648e-02 -1.3781 permil R(14C) CO3-2 1.87260e-15 0.15925 pmc - R(13C) CH4(aq) 1.10844e-02 -8.5683 permil - R(14C) CH4(aq) 1.84573e-15 0.15696 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12030e-02 2.0378 permil R(14C) Calcite 1.88543e-15 0.16034 pmc @@ -21124,15 +21063,14 @@ 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 -2.2549e-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 -8.8818e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7748e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7651e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-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 @@ -21141,25 +21079,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.093e-17 1.090e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.003 Adjusted to redox equilibrium + pe = 11.223 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.482e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Electrical balance (eq) = -1.907e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21171,8 +21109,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.257e-19 - CH4 3.257e-19 3.263e-19 -18.487 -18.486 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.294 -124.293 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -21201,13 +21139,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.517e-13 - H2 7.584e-14 7.597e-14 -13.120 -13.119 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.144 -66.143 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.543 -68.542 0.001 (0) -[13C](-4) 3.610e-21 - [13C]H4 3.610e-21 3.616e-21 -20.442 -20.442 0.001 (0) +H(0) 5.361e-40 + H2 2.681e-40 2.685e-40 -39.572 -39.571 0.001 (0) +O(0) 1.154e-13 + O2 5.749e-14 5.759e-14 -13.240 -13.240 0.001 (0) + O[18O] 2.294e-16 2.298e-16 -15.639 -15.639 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.249 -126.248 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) @@ -21226,8 +21164,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 6.012e-34 - [14C]H4 6.012e-34 6.022e-34 -33.221 -33.220 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.028 -139.027 0.001 (0) [14C](4) 1.093e-17 H[14C]O3- 8.832e-18 8.081e-18 -17.054 -17.093 -0.039 (0) [14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0) @@ -21255,23 +21193,23 @@ 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 -68.543 -68.542 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.544 -71.543 0.001 (0) +[18O](0) 2.299e-16 + O[18O] 2.294e-16 2.298e-16 -15.639 -15.639 0.001 (0) + [18O]2 2.289e-19 2.293e-19 -18.640 -18.640 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.58 -20.44 -2.86 [13C]H4 + [13C]H4(g) -123.39 -126.25 -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) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -30.36 -33.22 -2.86 [14C]H4 + [14C]H4(g) -136.17 -139.03 -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) -69.25 -71.54 -2.29 [18O]2 + [18O]2(g) -16.35 -18.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21285,14 +21223,14 @@ 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) -15.63 -18.49 -2.86 CH4 + CH4(g) -121.43 -124.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.97 -13.12 -3.15 H2 + H2(g) -36.42 -39.57 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.25 -66.14 -2.89 O2 - O[18O](g) -65.95 -68.84 -2.89 O[18O] + O2(g) -10.35 -13.24 -2.89 O2 + O[18O](g) -13.05 -15.94 -2.89 O[18O] ------------------ @@ -21375,6 +21313,7 @@ Calcite 5.00e-04 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) 1.10844e-02 -8.5657 permil R(14C) CO2(aq) 1.70033e-15 0.1446 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -21384,8 +21323,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9869 permil R(13C) CO3-2 1.11648e-02 -1.3755 permil R(14C) CO3-2 1.72508e-15 0.1467 pmc - R(13C) CH4(aq) 1.10844e-02 -8.5657 permil - R(14C) CH4(aq) 1.70033e-15 0.1446 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12030e-02 2.0405 permil R(14C) Calcite 1.73690e-15 0.14771 pmc @@ -21398,15 +21335,14 @@ 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 -2.2773e-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 -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 -1.7967e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7608e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.77e-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 @@ -21415,25 +21351,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 1.007e-17 1.004e-17 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.947 Adjusted to redox equilibrium + pe = 11.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.482e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Electrical balance (eq) = -1.866e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21445,8 +21381,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.158e-19 - CH4 1.158e-19 1.160e-19 -18.936 -18.936 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.474 -124.473 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -21475,13 +21411,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.171e-13 - H2 5.856e-14 5.866e-14 -13.232 -13.232 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.919 -65.918 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.318 -68.317 0.001 (0) -[13C](-4) 1.283e-21 - [13C]H4 1.283e-21 1.286e-21 -20.892 -20.891 0.001 (0) +H(0) 4.833e-40 + H2 2.416e-40 2.420e-40 -39.617 -39.616 0.001 (0) +O(0) 1.421e-13 + O2 7.076e-14 7.087e-14 -13.150 -13.150 0.001 (0) + O[18O] 2.824e-16 2.828e-16 -15.549 -15.548 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.429 -126.429 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) @@ -21500,8 +21436,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.969e-34 - [14C]H4 1.969e-34 1.972e-34 -33.706 -33.705 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.244 -139.243 0.001 (0) [14C](4) 1.007e-17 H[14C]O3- 8.136e-18 7.444e-18 -17.090 -17.128 -0.039 (0) [14C]O2 1.694e-18 1.696e-18 -17.771 -17.770 0.001 (0) @@ -21529,23 +21465,23 @@ 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 -68.318 -68.317 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.319 -71.318 0.001 (0) +[18O](0) 2.829e-16 + O[18O] 2.824e-16 2.828e-16 -15.549 -15.548 0.001 (0) + [18O]2 2.817e-19 2.821e-19 -18.550 -18.550 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) -18.03 -20.89 -2.86 [13C]H4 + [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -30.85 -33.71 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -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) -69.03 -71.32 -2.29 [18O]2 + [18O]2(g) -16.26 -18.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21559,14 +21495,14 @@ 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) -16.08 -18.94 -2.86 CH4 + CH4(g) -121.61 -124.47 -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) -10.08 -13.23 -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) -63.03 -65.92 -2.89 O2 - O[18O](g) -65.73 -68.62 -2.89 O[18O] + O2(g) -10.26 -13.15 -2.89 O2 + O[18O](g) -12.96 -15.85 -2.89 O[18O] ------------------ @@ -21649,6 +21585,7 @@ Calcite 5.00e-04 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) 1.10845e-02 -8.5632 permil R(14C) CO2(aq) 1.56638e-15 0.13321 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -21658,8 +21595,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11648e-02 -1.373 permil R(14C) CO3-2 1.58919e-15 0.13515 pmc - R(13C) CH4(aq) 1.10845e-02 -8.5632 permil - R(14C) CH4(aq) 1.56638e-15 0.13321 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12030e-02 2.0429 permil R(14C) Calcite 1.60008e-15 0.13607 pmc @@ -21672,15 +21607,14 @@ 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 -2.2669e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7181e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6106e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21689,25 +21623,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 9.279e-18 9.252e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.929 Adjusted to redox equilibrium + pe = 11.249 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.482e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -1.866e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21719,8 +21653,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.284e-20 - CH4 8.284e-20 8.298e-20 -19.082 -19.081 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.504 -124.504 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -21749,13 +21683,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.077e-13 - H2 5.386e-14 5.395e-14 -13.269 -13.268 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.846 -65.846 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.245 -68.245 0.001 (0) -[13C](-4) 9.182e-22 - [13C]H4 9.182e-22 9.198e-22 -21.037 -21.036 0.001 (0) +H(0) 4.749e-40 + H2 2.375e-40 2.378e-40 -39.624 -39.624 0.001 (0) +O(0) 1.471e-13 + O2 7.327e-14 7.339e-14 -13.135 -13.134 0.001 (0) + O[18O] 2.924e-16 2.929e-16 -15.534 -15.533 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.460 -126.459 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) @@ -21774,8 +21708,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.298e-34 - [14C]H4 1.298e-34 1.300e-34 -33.887 -33.886 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.310 -139.309 0.001 (0) [14C](4) 9.279e-18 H[14C]O3- 7.495e-18 6.858e-18 -17.125 -17.164 -0.039 (0) [14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0) @@ -21803,23 +21737,23 @@ 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 -68.245 -68.245 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.246 -71.246 0.001 (0) +[18O](0) 2.930e-16 + O[18O] 2.924e-16 2.929e-16 -15.534 -15.533 0.001 (0) + [18O]2 2.917e-19 2.922e-19 -18.535 -18.534 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.18 -21.04 -2.86 [13C]H4 + [13C]H4(g) -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) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -31.03 -33.89 -2.86 [14C]H4 + [14C]H4(g) -136.45 -139.31 -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) -68.96 -71.25 -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] @@ -21833,14 +21767,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.22 -19.08 -2.86 CH4 + CH4(g) -121.64 -124.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.12 -13.27 -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) -62.95 -65.85 -2.89 O2 - O[18O](g) -65.65 -68.55 -2.89 O[18O] + O2(g) -10.24 -13.13 -2.89 O2 + O[18O](g) -12.94 -15.83 -2.89 O[18O] ------------------ @@ -21923,6 +21857,7 @@ Calcite 5.00e-04 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 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9866 permil R(13C) CO2(aq) 1.10845e-02 -8.561 permil R(14C) CO2(aq) 1.44299e-15 0.12271 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -21932,8 +21867,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9866 permil R(13C) CO3-2 1.11649e-02 -1.3707 permil R(14C) CO3-2 1.46400e-15 0.1245 pmc - R(13C) CH4(aq) 1.10845e-02 -8.561 permil - R(14C) CH4(aq) 1.44299e-15 0.12271 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.0452 permil R(14C) Calcite 1.47403e-15 0.12535 pmc @@ -21946,15 +21879,14 @@ 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 -2.2299e-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 -2.2204e-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 -1.845e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6857e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21963,25 +21895,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 8.548e-18 8.523e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.910 Adjusted to redox equilibrium + pe = 11.267 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.481e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -1.862e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21993,8 +21925,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.910e-20 - CH4 5.910e-20 5.919e-20 -19.228 -19.228 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.643 -124.642 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -22023,13 +21955,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.900e-14 - H2 4.950e-14 4.958e-14 -13.305 -13.305 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.773 -65.772 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.172 -68.171 0.001 (0) -[13C](-4) 6.550e-22 - [13C]H4 6.550e-22 6.561e-22 -21.184 -21.183 0.001 (0) +H(0) 4.386e-40 + H2 2.193e-40 2.197e-40 -39.659 -39.658 0.001 (0) +O(0) 1.725e-13 + O2 8.590e-14 8.604e-14 -13.066 -13.065 0.001 (0) + O[18O] 3.428e-16 3.433e-16 -15.465 -15.464 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.598 -126.597 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) @@ -22048,8 +21980,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 8.527e-35 - [14C]H4 8.527e-35 8.541e-35 -34.069 -34.068 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.483 -139.483 0.001 (0) [14C](4) 8.548e-18 H[14C]O3- 6.905e-18 6.318e-18 -17.161 -17.199 -0.039 (0) [14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0) @@ -22077,23 +22009,23 @@ 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 -68.172 -68.171 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.173 -71.172 0.001 (0) +[18O](0) 3.435e-16 + O[18O] 3.428e-16 3.433e-16 -15.465 -15.464 0.001 (0) + [18O]2 3.419e-19 3.425e-19 -18.466 -18.465 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.32 -21.18 -2.86 [13C]H4 + [13C]H4(g) -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) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -31.21 -34.07 -2.86 [14C]H4 + [14C]H4(g) -136.62 -139.48 -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) -68.88 -71.17 -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] @@ -22107,14 +22039,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.37 -19.23 -2.86 CH4 + CH4(g) -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) -10.15 -13.30 -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) -62.88 -65.77 -2.89 O2 - O[18O](g) -65.58 -68.47 -2.89 O[18O] + O2(g) -10.17 -13.07 -2.89 O2 + O[18O](g) -12.87 -15.77 -2.89 O[18O] ------------------ @@ -22197,6 +22129,7 @@ Calcite 5.00e-04 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) 1.10845e-02 -8.5589 permil R(14C) CO2(aq) 1.32932e-15 0.11305 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -22206,8 +22139,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9865 permil R(13C) CO3-2 1.11649e-02 -1.3687 permil R(14C) CO3-2 1.34867e-15 0.11469 pmc - R(13C) CH4(aq) 1.10845e-02 -8.5589 permil - R(14C) CH4(aq) 1.32932e-15 0.11305 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.0473 permil R(14C) Calcite 1.35791e-15 0.11548 pmc @@ -22220,15 +22151,14 @@ 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 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7328e-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 -9.1038e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0991e-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 @@ -22237,25 +22167,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 7.875e-18 7.852e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.876 Adjusted to redox equilibrium + pe = 11.288 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.480e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Electrical balance (eq) = -1.879e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22267,8 +22197,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.157e-20 - CH4 3.157e-20 3.162e-20 -19.501 -19.500 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.814 -124.813 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -22297,13 +22227,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.464e-14 - H2 4.232e-14 4.239e-14 -13.373 -13.373 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.637 -65.636 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.036 -68.035 0.001 (0) -[13C](-4) 3.500e-22 - [13C]H4 3.500e-22 3.505e-22 -21.456 -21.455 0.001 (0) +H(0) 3.974e-40 + H2 1.987e-40 1.990e-40 -39.702 -39.701 0.001 (0) +O(0) 2.101e-13 + O2 1.046e-13 1.048e-13 -12.980 -12.980 0.001 (0) + O[18O] 4.176e-16 4.183e-16 -15.379 -15.379 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.769 -126.769 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) @@ -22322,8 +22252,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 4.197e-35 - [14C]H4 4.197e-35 4.204e-35 -34.377 -34.376 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.690 -139.690 0.001 (0) [14C](4) 7.875e-18 H[14C]O3- 6.361e-18 5.820e-18 -17.196 -17.235 -0.039 (0) [14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0) @@ -22351,23 +22281,23 @@ 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 -68.036 -68.035 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.037 -71.036 0.001 (0) +[18O](0) 4.184e-16 + O[18O] 4.176e-16 4.183e-16 -15.379 -15.379 0.001 (0) + [18O]2 4.166e-19 4.173e-19 -18.380 -18.380 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.60 -21.46 -2.86 [13C]H4 + [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -31.52 -34.38 -2.86 [14C]H4 + [14C]H4(g) -136.83 -139.69 -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) -68.75 -71.04 -2.29 [18O]2 + [18O]2(g) -16.09 -18.38 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22381,14 +22311,14 @@ 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) -16.64 -19.50 -2.86 CH4 + CH4(g) -121.95 -124.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.22 -13.37 -3.15 H2 + H2(g) -36.55 -39.70 -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) -62.74 -65.64 -2.89 O2 - O[18O](g) -65.44 -68.34 -2.89 O[18O] + O2(g) -10.09 -12.98 -2.89 O2 + O[18O](g) -12.79 -15.68 -2.89 O[18O] ------------------ @@ -22471,6 +22401,7 @@ Calcite 5.00e-04 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) 1.10845e-02 -8.557 permil R(14C) CO2(aq) 1.22460e-15 0.10414 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -22480,8 +22411,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9864 permil R(13C) CO3-2 1.11649e-02 -1.3667 permil R(14C) CO3-2 1.24242e-15 0.10566 pmc - R(13C) CH4(aq) 1.10845e-02 -8.557 permil - R(14C) CH4(aq) 1.22460e-15 0.10414 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.0492 permil R(14C) Calcite 1.25094e-15 0.10638 pmc @@ -22494,15 +22423,14 @@ 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 -2.2525e-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 -1.7408e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6936e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 1.7764e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22511,25 +22439,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 7.255e-18 7.233e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.914 Adjusted to redox equilibrium + pe = 11.296 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.481e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Electrical balance (eq) = -1.899e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22541,8 +22469,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.383e-20 - CH4 6.383e-20 6.393e-20 -19.195 -19.194 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.882 -124.881 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -22571,13 +22499,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.009e-13 - H2 5.046e-14 5.054e-14 -13.297 -13.296 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.790 -65.789 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.189 -68.188 0.001 (0) -[13C](-4) 7.075e-22 - [13C]H4 7.075e-22 7.086e-22 -21.150 -21.150 0.001 (0) +H(0) 3.821e-40 + H2 1.911e-40 1.914e-40 -39.719 -39.718 0.001 (0) +O(0) 2.273e-13 + O2 1.132e-13 1.134e-13 -12.946 -12.945 0.001 (0) + O[18O] 4.517e-16 4.524e-16 -15.345 -15.344 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.837 -126.837 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) @@ -22596,8 +22524,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 7.816e-35 - [14C]H4 7.816e-35 7.829e-35 -34.107 -34.106 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.794 -139.793 0.001 (0) [14C](4) 7.255e-18 H[14C]O3- 5.860e-18 5.361e-18 -17.232 -17.271 -0.039 (0) [14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0) @@ -22625,23 +22553,23 @@ 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 -68.189 -68.188 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.190 -71.189 0.001 (0) +[18O](0) 4.526e-16 + O[18O] 4.517e-16 4.524e-16 -15.345 -15.344 0.001 (0) + [18O]2 4.506e-19 4.513e-19 -18.346 -18.346 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.29 -21.15 -2.86 [13C]H4 + [13C]H4(g) -123.98 -126.84 -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) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -31.25 -34.11 -2.86 [14C]H4 + [14C]H4(g) -136.93 -139.79 -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) -68.90 -71.19 -2.29 [18O]2 + [18O]2(g) -16.06 -18.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22655,14 +22583,14 @@ 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) -16.33 -19.19 -2.86 CH4 + CH4(g) -122.02 -124.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.15 -13.30 -3.15 H2 + H2(g) -36.57 -39.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.90 -65.79 -2.89 O2 - O[18O](g) -65.60 -68.49 -2.89 O[18O] + O2(g) -10.05 -12.95 -2.89 O2 + O[18O](g) -12.75 -15.65 -2.89 O[18O] ------------------ @@ -22745,6 +22673,7 @@ Calcite 5.00e-04 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) 1.10846e-02 -8.5552 permil R(14C) CO2(aq) 1.12813e-15 0.095938 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -22754,8 +22683,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9862 permil R(13C) CO3-2 1.11649e-02 -1.365 permil R(14C) CO3-2 1.14455e-15 0.097335 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5552 permil - R(14C) CH4(aq) 1.12813e-15 0.095938 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.051 permil R(14C) Calcite 1.15239e-15 0.098002 pmc @@ -22768,15 +22695,14 @@ 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 -2.2475e-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 -5.218e-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 -1.6789e-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 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22785,25 +22711,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 6.683e-18 6.664e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.967 Adjusted to redox equilibrium + pe = 11.300 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.479e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -1.848e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22815,8 +22741,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.696e-19 - CH4 1.696e-19 1.699e-19 -18.771 -18.770 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.912 -124.911 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -22845,13 +22771,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.288e-13 - H2 6.442e-14 6.453e-14 -13.191 -13.190 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.002 -66.001 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.401 -68.400 0.001 (0) -[13C](-4) 1.880e-21 - [13C]H4 1.880e-21 1.883e-21 -20.726 -20.725 0.001 (0) +H(0) 3.756e-40 + H2 1.878e-40 1.881e-40 -39.726 -39.726 0.001 (0) +O(0) 2.352e-13 + O2 1.171e-13 1.173e-13 -12.931 -12.931 0.001 (0) + O[18O] 4.674e-16 4.682e-16 -15.330 -15.330 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.867 -126.867 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) @@ -22870,8 +22796,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.913e-34 - [14C]H4 1.913e-34 1.916e-34 -33.718 -33.718 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.860 -139.859 0.001 (0) [14C](4) 6.683e-18 H[14C]O3- 5.398e-18 4.939e-18 -17.268 -17.306 -0.039 (0) [14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0) @@ -22899,23 +22825,23 @@ 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 -68.401 -68.400 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.402 -71.401 0.001 (0) +[18O](0) 4.684e-16 + O[18O] 4.674e-16 4.682e-16 -15.330 -15.330 0.001 (0) + [18O]2 4.663e-19 4.671e-19 -18.331 -18.331 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.87 -20.73 -2.86 [13C]H4 + [13C]H4(g) -124.01 -126.87 -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) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -30.86 -33.72 -2.86 [14C]H4 + [14C]H4(g) -137.00 -139.86 -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) -69.11 -71.40 -2.29 [18O]2 + [18O]2(g) -16.04 -18.33 -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] @@ -22929,14 +22855,14 @@ 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) -15.91 -18.77 -2.86 CH4 + CH4(g) -122.05 -124.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.04 -13.19 -3.15 H2 + H2(g) -36.58 -39.73 -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) -63.11 -66.00 -2.89 O2 - O[18O](g) -65.81 -68.70 -2.89 O[18O] + O2(g) -10.04 -12.93 -2.89 O2 + O[18O](g) -12.74 -15.63 -2.89 O[18O] ------------------ @@ -23019,6 +22945,7 @@ Calcite 5.00e-04 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) 1.10846e-02 -8.5536 permil R(14C) CO2(aq) 1.03926e-15 0.088381 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -23028,8 +22955,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9861 permil R(13C) CO3-2 1.11650e-02 -1.3633 permil R(14C) CO3-2 1.05439e-15 0.089667 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5536 permil - R(14C) CH4(aq) 1.03926e-15 0.088381 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.0527 permil R(14C) Calcite 1.06161e-15 0.090282 pmc @@ -23042,15 +22967,14 @@ 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 -2.2727e-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 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7276e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6621e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -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 @@ -23059,25 +22983,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 6.157e-18 6.139e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.984 Adjusted to redox equilibrium + pe = 11.300 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.479e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -1.844e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23089,8 +23013,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.301e-19 - CH4 2.301e-19 2.305e-19 -18.638 -18.637 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.909 -124.908 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -23119,13 +23043,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.391e-13 - H2 6.953e-14 6.965e-14 -13.158 -13.157 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.068 -66.068 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.467 -68.467 0.001 (0) -[13C](-4) 2.551e-21 - [13C]H4 2.551e-21 2.555e-21 -20.593 -20.593 0.001 (0) +H(0) 3.764e-40 + H2 1.882e-40 1.885e-40 -39.725 -39.725 0.001 (0) +O(0) 2.343e-13 + O2 1.167e-13 1.169e-13 -12.933 -12.932 0.001 (0) + O[18O] 4.656e-16 4.663e-16 -15.332 -15.331 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.864 -126.863 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) @@ -23144,8 +23068,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.391e-34 - [14C]H4 2.391e-34 2.395e-34 -33.621 -33.621 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.892 -139.891 0.001 (0) [14C](4) 6.157e-18 H[14C]O3- 4.973e-18 4.550e-18 -17.303 -17.342 -0.039 (0) [14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0) @@ -23173,23 +23097,23 @@ 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 -68.467 -68.467 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.468 -71.468 0.001 (0) +[18O](0) 4.665e-16 + O[18O] 4.656e-16 4.663e-16 -15.332 -15.331 0.001 (0) + [18O]2 4.645e-19 4.652e-19 -18.333 -18.332 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.73 -20.59 -2.86 [13C]H4 + [13C]H4(g) -124.00 -126.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -30.76 -33.62 -2.86 [14C]H4 + [14C]H4(g) -137.03 -139.89 -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) -69.18 -71.47 -2.29 [18O]2 + [18O]2(g) -16.04 -18.33 -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] @@ -23203,14 +23127,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.78 -18.64 -2.86 CH4 + CH4(g) -122.05 -124.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.01 -13.16 -3.15 H2 + H2(g) -36.57 -39.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.18 -66.07 -2.89 O2 - O[18O](g) -65.88 -68.77 -2.89 O[18O] + O2(g) -10.04 -12.93 -2.89 O2 + O[18O](g) -12.74 -15.63 -2.89 O[18O] ------------------ @@ -23293,6 +23217,7 @@ Calcite 5.00e-04 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) 1.10846e-02 -8.5521 permil R(14C) CO2(aq) 9.57389e-16 0.081418 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -23302,8 +23227,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.986 permil R(13C) CO3-2 1.11650e-02 -1.3618 permil R(14C) CO3-2 9.71326e-16 0.082604 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5521 permil - R(14C) CH4(aq) 9.57389e-16 0.081418 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0542 permil R(14C) Calcite 9.77982e-16 0.08317 pmc @@ -23316,15 +23239,14 @@ 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 -2.2721e-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 -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 -1.6752e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6739e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23333,24 +23255,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 5.672e-18 5.655e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.926 Adjusted to redox equilibrium + pe = 11.310 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.479e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -1.860e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23363,8 +23285,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.887e-20 - CH4 7.887e-20 7.900e-20 -19.103 -19.102 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.991 -124.990 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -23393,13 +23315,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.064e-13 - H2 5.320e-14 5.329e-14 -13.274 -13.273 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.836 -65.835 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.235 -68.234 0.001 (0) -[13C](-4) 8.742e-22 - [13C]H4 8.742e-22 8.757e-22 -21.058 -21.058 0.001 (0) +H(0) 3.589e-40 + H2 1.795e-40 1.798e-40 -39.746 -39.745 0.001 (0) +O(0) 2.576e-13 + O2 1.283e-13 1.285e-13 -12.892 -12.891 0.001 (0) + O[18O] 5.119e-16 5.127e-16 -15.291 -15.290 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.946 -126.945 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) @@ -23418,8 +23340,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 7.551e-35 - [14C]H4 7.551e-35 7.563e-35 -34.122 -34.121 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -140.010 -140.009 0.001 (0) [14C](4) 5.672e-18 H[14C]O3- 4.581e-18 4.192e-18 -17.339 -17.378 -0.039 (0) [14C]O2 9.537e-19 9.552e-19 -18.021 -18.020 0.001 (0) @@ -23447,23 +23369,23 @@ 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 -68.235 -68.234 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.236 -71.235 0.001 (0) +[18O](0) 5.129e-16 + O[18O] 5.119e-16 5.127e-16 -15.291 -15.290 0.001 (0) + [18O]2 5.107e-19 5.115e-19 -18.292 -18.291 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.20 -21.06 -2.86 [13C]H4 + [13C]H4(g) -124.09 -126.95 -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) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -31.26 -34.12 -2.86 [14C]H4 + [14C]H4(g) -137.15 -140.01 -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) -68.94 -71.24 -2.29 [18O]2 + [18O]2(g) -16.00 -18.29 -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] @@ -23477,14 +23399,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.24 -19.10 -2.86 CH4 + CH4(g) -122.13 -124.99 -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) -10.12 -13.27 -3.15 H2 + H2(g) -36.60 -39.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.94 -65.84 -2.89 O2 - O[18O](g) -65.64 -68.54 -2.89 O[18O] + O2(g) -10.00 -12.89 -2.89 O2 + O[18O](g) -12.70 -15.59 -2.89 O[18O] ------------------ @@ -23567,6 +23489,7 @@ Calcite 5.00e-04 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) 1.10846e-02 -8.5507 permil R(14C) CO2(aq) 8.81969e-16 0.075005 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -23576,8 +23499,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9858 permil R(13C) CO3-2 1.11650e-02 -1.3604 permil R(14C) CO3-2 8.94808e-16 0.076096 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5507 permil - R(14C) CH4(aq) 8.81969e-16 0.075005 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0556 permil R(14C) Calcite 9.00941e-16 0.076618 pmc @@ -23590,15 +23511,14 @@ 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 -2.246e-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 -4.5519e-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 -1.7855e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6426e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1435e-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 @@ -23607,24 +23527,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 5.225e-18 5.210e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.998 Adjusted to redox equilibrium + pe = 11.307 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.479e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -1.856e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23637,8 +23557,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.989e-19 - CH4 2.989e-19 2.994e-19 -18.524 -18.524 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.966 -124.965 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -23667,13 +23587,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.485e-13 - H2 7.423e-14 7.435e-14 -13.129 -13.129 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.125 -66.124 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.524 -68.523 0.001 (0) -[13C](-4) 3.313e-21 - [13C]H4 3.313e-21 3.319e-21 -20.480 -20.479 0.001 (0) +H(0) 3.642e-40 + H2 1.821e-40 1.824e-40 -39.740 -39.739 0.001 (0) +O(0) 2.502e-13 + O2 1.246e-13 1.248e-13 -12.904 -12.904 0.001 (0) + O[18O] 4.972e-16 4.980e-16 -15.303 -15.303 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.921 -126.920 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) @@ -23692,8 +23612,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.636e-34 - [14C]H4 2.636e-34 2.641e-34 -33.579 -33.578 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -140.020 -140.020 0.001 (0) [14C](4) 5.225e-18 H[14C]O3- 4.220e-18 3.861e-18 -17.375 -17.413 -0.039 (0) [14C]O2 8.785e-19 8.800e-19 -18.056 -18.056 0.001 (0) @@ -23721,23 +23641,23 @@ 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 -68.524 -68.523 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.525 -71.524 0.001 (0) +[18O](0) 4.982e-16 + O[18O] 4.972e-16 4.980e-16 -15.303 -15.303 0.001 (0) + [18O]2 4.960e-19 4.968e-19 -18.304 -18.304 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.62 -20.48 -2.86 [13C]H4 + [13C]H4(g) -124.06 -126.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -30.72 -33.58 -2.86 [14C]H4 + [14C]H4(g) -137.16 -140.02 -2.86 [14C]H4 [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] - [18O]2(g) -69.23 -71.52 -2.29 [18O]2 + [18O]2(g) -16.01 -18.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23751,14 +23671,14 @@ 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) -15.66 -18.52 -2.86 CH4 + CH4(g) -122.10 -124.96 -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) -9.98 -13.13 -3.15 H2 + H2(g) -36.59 -39.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.23 -66.12 -2.89 O2 - O[18O](g) -65.93 -68.82 -2.89 O[18O] + O2(g) -10.01 -12.90 -2.89 O2 + O[18O](g) -12.71 -15.60 -2.89 O[18O] ------------------ @@ -23841,6 +23761,7 @@ Calcite 5.00e-04 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) 1.10846e-02 -8.5495 permil R(14C) CO2(aq) 8.12491e-16 0.069096 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -23850,8 +23771,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9857 permil R(13C) CO3-2 1.11650e-02 -1.3592 permil R(14C) CO3-2 8.24319e-16 0.070102 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5495 permil - R(14C) CH4(aq) 8.12491e-16 0.069096 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0568 permil R(14C) Calcite 8.29968e-16 0.070582 pmc @@ -23864,15 +23783,14 @@ 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 -2.2616e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-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 -1.8461e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.631e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -7.8826e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23881,25 +23799,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 4.813e-18 4.799e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.933 Adjusted to redox equilibrium + pe = 11.315 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.481e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -1.855e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23911,8 +23829,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.971e-20 - CH4 8.971e-20 8.985e-20 -19.047 -19.046 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.029 -125.028 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -23941,13 +23859,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.099e-13 - H2 5.494e-14 5.503e-14 -13.260 -13.259 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.864 -65.863 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.263 -68.262 0.001 (0) -[13C](-4) 9.944e-22 - [13C]H4 9.944e-22 9.960e-22 -21.002 -21.002 0.001 (0) +H(0) 3.512e-40 + H2 1.756e-40 1.759e-40 -39.755 -39.755 0.001 (0) +O(0) 2.690e-13 + O2 1.340e-13 1.342e-13 -12.873 -12.872 0.001 (0) + O[18O] 5.346e-16 5.354e-16 -15.272 -15.271 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.984 -126.983 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) @@ -23966,8 +23884,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 7.289e-35 - [14C]H4 7.289e-35 7.301e-35 -34.137 -34.137 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -140.119 -140.118 0.001 (0) [14C](4) 4.813e-18 H[14C]O3- 3.888e-18 3.557e-18 -17.410 -17.449 -0.039 (0) [14C]O2 8.093e-19 8.107e-19 -18.092 -18.091 0.001 (0) @@ -23995,23 +23913,23 @@ 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 -68.263 -68.262 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.264 -71.263 0.001 (0) +[18O](0) 5.356e-16 + O[18O] 5.346e-16 5.354e-16 -15.272 -15.271 0.001 (0) + [18O]2 5.333e-19 5.342e-19 -18.273 -18.272 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.14 -21.00 -2.86 [13C]H4 + [13C]H4(g) -124.12 -126.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -31.28 -34.14 -2.86 [14C]H4 + [14C]H4(g) -137.26 -140.12 -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) -68.97 -71.26 -2.29 [18O]2 + [18O]2(g) -15.98 -18.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24025,14 +23943,14 @@ 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) -16.19 -19.05 -2.86 CH4 + CH4(g) -122.17 -125.03 -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) -10.11 -13.26 -3.15 H2 + H2(g) -36.60 -39.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.97 -65.86 -2.89 O2 - O[18O](g) -65.67 -68.56 -2.89 O[18O] + O2(g) -9.98 -12.87 -2.89 O2 + O[18O](g) -12.68 -15.57 -2.89 O[18O] ------------------ @@ -24115,6 +24033,7 @@ Calcite 5.00e-04 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 18.022 permil + R(18O) O2(aq) 1.99520e-03 -4.9855 permil R(13C) CO2(aq) 1.10846e-02 -8.5483 permil R(14C) CO2(aq) 7.48486e-16 0.063653 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -24124,8 +24043,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9855 permil R(13C) CO3-2 1.11650e-02 -1.358 permil R(14C) CO3-2 7.59382e-16 0.064579 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5483 permil - R(14C) CH4(aq) 7.48486e-16 0.063653 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.058 permil R(14C) Calcite 7.64586e-16 0.065022 pmc @@ -24138,15 +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 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 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7122e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6963e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.881e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8208e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24155,25 +24071,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 4.434e-18 4.421e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.686 Adjusted to redox equilibrium + pe = 11.326 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.483e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -1.868e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24185,8 +24101,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.475e-22 - CH4 9.475e-22 9.491e-22 -21.023 -21.023 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.119 -125.119 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -24215,13 +24131,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.523e-14 - H2 1.761e-14 1.764e-14 -13.754 -13.753 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.876 -64.875 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.275 -67.274 0.001 (0) -[13C](-4) 1.050e-23 - [13C]H4 1.050e-23 1.052e-23 -22.979 -22.978 0.001 (0) +H(0) 3.333e-40 + H2 1.667e-40 1.669e-40 -39.778 -39.777 0.001 (0) +O(0) 2.987e-13 + O2 1.487e-13 1.490e-13 -12.828 -12.827 0.001 (0) + O[18O] 5.935e-16 5.945e-16 -15.227 -15.226 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -127.075 -127.074 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) @@ -24240,8 +24156,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 7.092e-37 - [14C]H4 7.092e-37 7.104e-37 -36.149 -36.149 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -140.245 -140.245 0.001 (0) [14C](4) 4.434e-18 H[14C]O3- 3.581e-18 3.277e-18 -17.446 -17.485 -0.039 (0) [14C]O2 7.456e-19 7.468e-19 -18.128 -18.127 0.001 (0) @@ -24269,23 +24185,23 @@ 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 -67.275 -67.274 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.276 -70.275 0.001 (0) +[18O](0) 5.947e-16 + O[18O] 5.935e-16 5.945e-16 -15.227 -15.226 0.001 (0) + [18O]2 5.921e-19 5.931e-19 -18.228 -18.227 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.12 -22.98 -2.86 [13C]H4 + [13C]H4(g) -124.21 -127.07 -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) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -33.29 -36.15 -2.86 [14C]H4 + [14C]H4(g) -137.38 -140.24 -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) -67.98 -70.27 -2.29 [18O]2 + [18O]2(g) -15.94 -18.23 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24299,14 +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) -18.16 -21.02 -2.86 CH4 + CH4(g) -122.26 -125.12 -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) -10.60 -13.75 -3.15 H2 + H2(g) -36.63 -39.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.98 -64.87 -2.89 O2 - O[18O](g) -64.68 -67.57 -2.89 O[18O] + O2(g) -9.93 -12.83 -2.89 O2 + O[18O](g) -12.63 -15.53 -2.89 O[18O] ------------------ @@ -24389,6 +24305,7 @@ Calcite 5.00e-04 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) 1.10846e-02 -8.5472 permil R(14C) CO2(aq) 6.89523e-16 0.058638 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -24398,8 +24315,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9854 permil R(13C) CO3-2 1.11650e-02 -1.3569 permil R(14C) CO3-2 6.99560e-16 0.059492 pmc - R(13C) CH4(aq) 1.10846e-02 -8.5472 permil - R(14C) CH4(aq) 6.89523e-16 0.058638 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0591 permil R(14C) Calcite 7.04354e-16 0.0599 pmc @@ -24412,15 +24327,14 @@ 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 -2.28e-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 -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 -1.7191e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7658e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.0214e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24429,25 +24343,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 4.085e-18 4.073e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.985 Adjusted to redox equilibrium + pe = 11.311 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.485e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -1.868e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24459,8 +24373,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.360e-19 - CH4 2.360e-19 2.364e-19 -18.627 -18.626 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.999 -124.998 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -24489,13 +24403,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.400e-13 - H2 6.998e-14 7.009e-14 -13.155 -13.154 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.074 -66.073 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.473 -68.472 0.001 (0) -[13C](-4) 2.616e-21 - [13C]H4 2.616e-21 2.621e-21 -20.582 -20.582 0.001 (0) +H(0) 3.573e-40 + H2 1.787e-40 1.789e-40 -39.748 -39.747 0.001 (0) +O(0) 2.599e-13 + O2 1.294e-13 1.297e-13 -12.888 -12.887 0.001 (0) + O[18O] 5.165e-16 5.174e-16 -15.287 -15.286 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.954 -126.953 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) @@ -24514,8 +24428,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.628e-34 - [14C]H4 1.628e-34 1.630e-34 -33.788 -33.788 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -140.160 -140.159 0.001 (0) [14C](4) 4.085e-18 H[14C]O3- 3.299e-18 3.019e-18 -17.482 -17.520 -0.039 (0) [14C]O2 6.868e-19 6.880e-19 -18.163 -18.162 0.001 (0) @@ -24543,23 +24457,23 @@ 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 -68.473 -68.472 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.474 -71.473 0.001 (0) +[18O](0) 5.176e-16 + O[18O] 5.165e-16 5.174e-16 -15.287 -15.286 0.001 (0) + [18O]2 5.153e-19 5.161e-19 -18.288 -18.287 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.72 -20.58 -2.86 [13C]H4 + [13C]H4(g) -124.09 -126.95 -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) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -30.93 -33.79 -2.86 [14C]H4 + [14C]H4(g) -137.30 -140.16 -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) -69.18 -71.47 -2.29 [18O]2 + [18O]2(g) -16.00 -18.29 -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] @@ -24573,14 +24487,14 @@ 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) -15.77 -18.63 -2.86 CH4 + CH4(g) -122.14 -125.00 -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) -10.00 -13.15 -3.15 H2 + H2(g) -36.60 -39.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.18 -66.07 -2.89 O2 - O[18O](g) -65.88 -68.77 -2.89 O[18O] + O2(g) -9.99 -12.89 -2.89 O2 + O[18O](g) -12.69 -15.59 -2.89 O[18O] ------------------ @@ -24663,6 +24577,7 @@ Calcite 5.00e-04 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) 1.10847e-02 -8.5462 permil R(14C) CO2(aq) 6.35205e-16 0.054019 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -24672,8 +24587,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9853 permil R(13C) CO3-2 1.11650e-02 -1.3559 permil R(14C) CO3-2 6.44452e-16 0.054806 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5462 permil - R(14C) CH4(aq) 6.35205e-16 0.054019 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0601 permil R(14C) Calcite 6.48868e-16 0.055181 pmc @@ -24686,15 +24599,14 @@ 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 -2.2534e-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 -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 -1.7143e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6283e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24703,25 +24615,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 3.763e-18 3.752e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.090 Adjusted to redox equilibrium + pe = 11.298 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.486e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -1.868e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24733,8 +24645,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.610e-18 - CH4 1.610e-18 1.613e-18 -17.793 -17.792 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.893 -124.893 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -24763,13 +24675,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.262e-13 - H2 1.131e-13 1.133e-13 -12.947 -12.946 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.491 -66.490 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.890 -68.889 0.001 (0) -[13C](-4) 1.785e-20 - [13C]H4 1.785e-20 1.788e-20 -19.748 -19.748 0.001 (0) +H(0) 3.797e-40 + H2 1.898e-40 1.902e-40 -39.722 -39.721 0.001 (0) +O(0) 2.302e-13 + O2 1.146e-13 1.148e-13 -12.941 -12.940 0.001 (0) + O[18O] 4.575e-16 4.582e-16 -15.340 -15.339 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.849 -126.848 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) @@ -24788,8 +24700,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.023e-33 - [14C]H4 1.023e-33 1.024e-33 -32.990 -32.990 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -140.090 -140.090 0.001 (0) [14C](4) 3.763e-18 H[14C]O3- 3.039e-18 2.781e-18 -17.517 -17.556 -0.039 (0) [14C]O2 6.327e-19 6.338e-19 -18.199 -18.198 0.001 (0) @@ -24817,23 +24729,23 @@ 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 -68.890 -68.889 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.891 -71.890 0.001 (0) +[18O](0) 4.584e-16 + O[18O] 4.575e-16 4.582e-16 -15.340 -15.339 0.001 (0) + [18O]2 4.564e-19 4.571e-19 -18.341 -18.340 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.89 -19.75 -2.86 [13C]H4 + [13C]H4(g) -123.99 -126.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -30.13 -32.99 -2.86 [14C]H4 + [14C]H4(g) -137.23 -140.09 -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) -69.60 -71.89 -2.29 [18O]2 + [18O]2(g) -16.05 -18.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24847,14 +24759,14 @@ 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) -122.03 -124.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.80 -12.95 -3.15 H2 + H2(g) -36.57 -39.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.60 -66.49 -2.89 O2 - O[18O](g) -66.30 -69.19 -2.89 O[18O] + O2(g) -10.05 -12.94 -2.89 O2 + O[18O](g) -12.75 -15.64 -2.89 O[18O] ------------------ @@ -24937,6 +24849,7 @@ Calcite 5.00e-04 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) 1.10847e-02 -8.5453 permil R(14C) CO2(aq) 5.85166e-16 0.049764 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -24946,8 +24859,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9851 permil R(13C) CO3-2 1.11651e-02 -1.355 permil R(14C) CO3-2 5.93684e-16 0.050488 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5453 permil - R(14C) CH4(aq) 5.85166e-16 0.049764 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.061 permil R(14C) Calcite 5.97752e-16 0.050834 pmc @@ -24960,15 +24871,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O 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 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.783e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6913e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24977,25 +24887,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 3.467e-18 3.456e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.128 Adjusted to redox equilibrium + pe = 11.295 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.486e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Electrical balance (eq) = -1.862e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25007,8 +24917,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.245e-18 - CH4 3.245e-18 3.250e-18 -17.489 -17.488 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.868 -124.867 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -25037,13 +24947,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.695e-13 - H2 1.347e-13 1.350e-13 -12.870 -12.870 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.643 -66.642 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.042 -69.041 0.001 (0) -[13C](-4) 3.597e-20 - [13C]H4 3.597e-20 3.603e-20 -19.444 -19.443 0.001 (0) +H(0) 3.853e-40 + H2 1.927e-40 1.930e-40 -39.715 -39.714 0.001 (0) +O(0) 2.235e-13 + O2 1.113e-13 1.115e-13 -12.954 -12.953 0.001 (0) + O[18O] 4.441e-16 4.449e-16 -15.352 -15.352 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.823 -126.822 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) @@ -25062,8 +24972,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.899e-33 - [14C]H4 1.899e-33 1.902e-33 -32.722 -32.721 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -140.100 -140.100 0.001 (0) [14C](4) 3.467e-18 H[14C]O3- 2.800e-18 2.562e-18 -17.553 -17.591 -0.039 (0) [14C]O2 5.829e-19 5.838e-19 -18.234 -18.234 0.001 (0) @@ -25091,23 +25001,23 @@ 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 -69.042 -69.041 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.043 -72.042 0.001 (0) +[18O](0) 4.450e-16 + O[18O] 4.441e-16 4.449e-16 -15.352 -15.352 0.001 (0) + [18O]2 4.431e-19 4.438e-19 -18.354 -18.353 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.58 -19.44 -2.86 [13C]H4 + [13C]H4(g) -123.96 -126.82 -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) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -29.86 -32.72 -2.86 [14C]H4 + [14C]H4(g) -137.24 -140.10 -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) -69.75 -72.04 -2.29 [18O]2 + [18O]2(g) -16.06 -18.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25121,14 +25031,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.63 -17.49 -2.86 CH4 + CH4(g) -122.01 -124.87 -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) -9.72 -12.87 -3.15 H2 + H2(g) -36.56 -39.71 -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) -63.75 -66.64 -2.89 O2 - O[18O](g) -66.45 -69.34 -2.89 O[18O] + O2(g) -10.06 -12.95 -2.89 O2 + O[18O](g) -12.76 -15.65 -2.89 O[18O] ------------------ @@ -25211,6 +25121,7 @@ Calcite 5.00e-04 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) 1.10847e-02 -8.5445 permil R(14C) CO2(aq) 5.39068e-16 0.045844 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -25220,8 +25131,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.985 permil R(13C) CO3-2 1.11651e-02 -1.3541 permil R(14C) CO3-2 5.46916e-16 0.046511 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5445 permil - R(14C) CH4(aq) 5.39068e-16 0.045844 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0619 permil R(14C) Calcite 5.50664e-16 0.04683 pmc @@ -25234,15 +25143,14 @@ 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 -2.2904e-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 -2.9976e-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 -1.6991e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6726e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -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 @@ -25251,25 +25159,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.519e-05 6.500e-05 [14C] 3.193e-18 3.184e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.186 Adjusted to redox equilibrium + pe = 11.280 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.486e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Electrical balance (eq) = -1.862e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25281,8 +25189,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.430e-18 - CH4 9.430e-18 9.445e-18 -17.026 -17.025 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.753 -124.753 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -25311,13 +25219,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.518e-13 - H2 1.759e-13 1.762e-13 -12.755 -12.754 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.875 -66.874 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.274 -69.273 0.001 (0) -[13C](-4) 1.045e-19 - [13C]H4 1.045e-19 1.047e-19 -18.981 -18.980 0.001 (0) +H(0) 4.115e-40 + H2 2.057e-40 2.061e-40 -39.687 -39.686 0.001 (0) +O(0) 1.960e-13 + O2 9.759e-14 9.775e-14 -13.011 -13.010 0.001 (0) + O[18O] 3.894e-16 3.901e-16 -15.410 -15.409 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.709 -126.708 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) @@ -25336,8 +25244,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 5.083e-33 - [14C]H4 5.083e-33 5.092e-33 -32.294 -32.293 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -140.022 -140.021 0.001 (0) [14C](4) 3.193e-18 H[14C]O3- 2.579e-18 2.360e-18 -17.588 -17.627 -0.039 (0) [14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0) @@ -25365,23 +25273,23 @@ 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 -69.274 -69.273 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.275 -72.274 0.001 (0) +[18O](0) 3.902e-16 + O[18O] 3.894e-16 3.901e-16 -15.410 -15.409 0.001 (0) + [18O]2 3.885e-19 3.891e-19 -18.411 -18.410 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.12 -18.98 -2.86 [13C]H4 + [13C]H4(g) -123.85 -126.71 -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) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -29.43 -32.29 -2.86 [14C]H4 + [14C]H4(g) -137.16 -140.02 -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) -69.98 -72.27 -2.29 [18O]2 + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25395,14 +25303,14 @@ 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) -14.16 -17.02 -2.86 CH4 + CH4(g) -121.89 -124.75 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.60 -12.75 -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) -63.98 -66.87 -2.89 O2 - O[18O](g) -66.68 -69.57 -2.89 O[18O] + O2(g) -10.12 -13.01 -2.89 O2 + O[18O](g) -12.82 -15.71 -2.89 O[18O] ------------------ @@ -25485,6 +25393,7 @@ Calcite 5.00e-04 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 18.023 permil + R(18O) O2(aq) 1.99520e-03 -4.9848 permil R(13C) CO2(aq) 1.10847e-02 -8.5437 permil R(14C) CO2(aq) 4.96602e-16 0.042232 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -25494,8 +25403,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9848 permil R(13C) CO3-2 1.11651e-02 -1.3533 permil R(14C) CO3-2 5.03832e-16 0.042847 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5437 permil - R(14C) CH4(aq) 4.96602e-16 0.042232 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0627 permil R(14C) Calcite 5.07284e-16 0.043141 pmc @@ -25508,15 +25415,14 @@ 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 -2.2562e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8724e-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 1.0214e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25525,25 +25431,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.520e-05 6.500e-05 [14C] 2.942e-18 2.933e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.231 Adjusted to redox equilibrium + pe = 11.254 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.487e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -1.864e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25555,8 +25461,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.188e-17 - CH4 2.188e-17 2.192e-17 -16.660 -16.659 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.546 -124.545 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -25585,13 +25491,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.343e-13 - H2 2.171e-13 2.175e-13 -12.663 -12.663 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.057 -67.057 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.456 -69.456 0.001 (0) -[13C](-4) 2.426e-19 - [13C]H4 2.426e-19 2.430e-19 -18.615 -18.614 0.001 (0) +H(0) 4.638e-40 + H2 2.319e-40 2.323e-40 -39.635 -39.634 0.001 (0) +O(0) 1.542e-13 + O2 7.682e-14 7.694e-14 -13.115 -13.114 0.001 (0) + O[18O] 3.065e-16 3.070e-16 -15.514 -15.513 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.501 -126.500 0.001 (0) [13C](4) 6.520e-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) @@ -25610,8 +25516,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.087e-32 - [14C]H4 1.087e-32 1.089e-32 -31.964 -31.963 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.850 -139.849 0.001 (0) [14C](4) 2.942e-18 H[14C]O3- 2.376e-18 2.174e-18 -17.624 -17.663 -0.039 (0) [14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0) @@ -25639,23 +25545,23 @@ 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 -69.456 -69.456 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.457 -72.457 0.001 (0) +[18O](0) 3.071e-16 + O[18O] 3.065e-16 3.070e-16 -15.514 -15.513 0.001 (0) + [18O]2 3.058e-19 3.063e-19 -18.515 -18.514 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.75 -18.61 -2.86 [13C]H4 + [13C]H4(g) -123.64 -126.50 -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) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 + [14C]H4(g) -136.99 -139.85 -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) -70.17 -72.46 -2.29 [18O]2 + [18O]2(g) -16.22 -18.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25669,14 +25575,14 @@ 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) -13.80 -16.66 -2.86 CH4 + CH4(g) -121.68 -124.54 -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) -9.51 -12.66 -3.15 H2 + H2(g) -36.48 -39.63 -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) -64.16 -67.06 -2.89 O2 - O[18O](g) -66.86 -69.76 -2.89 O[18O] + O2(g) -10.22 -13.11 -2.89 O2 + O[18O](g) -12.92 -15.81 -2.89 O[18O] ------------------ @@ -25759,6 +25665,7 @@ Calcite 5.00e-04 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) 1.10847e-02 -8.543 permil R(14C) CO2(aq) 4.57482e-16 0.038905 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -25768,8 +25675,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9847 permil R(13C) CO3-2 1.11651e-02 -1.3526 permil R(14C) CO3-2 4.64142e-16 0.039472 pmc - R(13C) CH4(aq) 1.10847e-02 -8.543 permil - R(14C) CH4(aq) 4.57482e-16 0.038905 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0634 permil R(14C) Calcite 4.67322e-16 0.039742 pmc @@ -25782,15 +25687,14 @@ 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 -2.2292e-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 -1.6124e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5765e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.881e-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 @@ -25799,25 +25703,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.520e-05 6.500e-05 [14C] 2.710e-18 2.702e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.237 Adjusted to redox equilibrium + pe = 11.239 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.485e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Electrical balance (eq) = -1.863e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25829,8 +25733,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.443e-17 - CH4 2.443e-17 2.447e-17 -16.612 -16.611 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.419 -124.419 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -25859,13 +25763,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.464e-13 - H2 2.232e-13 2.236e-13 -12.651 -12.651 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.081 -67.081 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.480 -69.480 0.001 (0) -[13C](-4) 2.708e-19 - [13C]H4 2.708e-19 2.712e-19 -18.567 -18.567 0.001 (0) +H(0) 4.988e-40 + H2 2.494e-40 2.498e-40 -39.603 -39.602 0.001 (0) +O(0) 1.334e-13 + O2 6.643e-14 6.654e-14 -13.178 -13.177 0.001 (0) + O[18O] 2.651e-16 2.655e-16 -15.577 -15.576 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.375 -126.374 0.001 (0) [13C](4) 6.520e-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) @@ -25884,8 +25788,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.118e-32 - [14C]H4 1.118e-32 1.119e-32 -31.952 -31.951 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.759 -139.758 0.001 (0) [14C](4) 2.710e-18 H[14C]O3- 2.189e-18 2.003e-18 -17.660 -17.698 -0.039 (0) [14C]O2 4.557e-19 4.564e-19 -18.341 -18.341 0.001 (0) @@ -25913,23 +25817,23 @@ 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 -69.480 -69.480 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.481 -72.481 0.001 (0) +[18O](0) 2.656e-16 + O[18O] 2.651e-16 2.655e-16 -15.577 -15.576 0.001 (0) + [18O]2 2.644e-19 2.649e-19 -18.578 -18.577 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.71 -18.57 -2.86 [13C]H4 + [13C]H4(g) -123.51 -126.37 -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) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 + [14C]H4(g) -136.90 -139.76 -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) -70.19 -72.48 -2.29 [18O]2 + [18O]2(g) -16.29 -18.58 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25943,14 +25847,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.75 -16.61 -2.86 CH4 + CH4(g) -121.56 -124.42 -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) -9.50 -12.65 -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) -64.19 -67.08 -2.89 O2 - O[18O](g) -66.89 -69.78 -2.89 O[18O] + O2(g) -10.28 -13.18 -2.89 O2 + O[18O](g) -12.98 -15.88 -2.89 O[18O] ------------------ @@ -26033,6 +25937,7 @@ Calcite 5.00e-04 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) 1.10847e-02 -8.5423 permil R(14C) CO2(aq) 4.21443e-16 0.03584 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -26042,8 +25947,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9846 permil R(13C) CO3-2 1.11651e-02 -1.3519 permil R(14C) CO3-2 4.27578e-16 0.036362 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5423 permil - R(14C) CH4(aq) 4.21443e-16 0.03584 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0641 permil R(14C) Calcite 4.30508e-16 0.036611 pmc @@ -26056,15 +25959,14 @@ 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 -2.2768e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8098e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6984e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -1.8874e-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 @@ -26073,25 +25975,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.520e-05 6.500e-05 [14C] 2.497e-18 2.489e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.269 Adjusted to redox equilibrium + pe = 11.232 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.486e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Electrical balance (eq) = -1.880e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26103,8 +26005,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.411e-17 - CH4 4.411e-17 4.419e-17 -16.355 -16.355 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.367 -124.367 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -26133,13 +26035,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.175e-13 - H2 2.587e-13 2.592e-13 -12.587 -12.586 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.210 -67.209 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.609 -69.608 0.001 (0) -[13C](-4) 4.890e-19 - [13C]H4 4.890e-19 4.898e-19 -18.311 -18.310 0.001 (0) +H(0) 5.139e-40 + H2 2.570e-40 2.574e-40 -39.590 -39.589 0.001 (0) +O(0) 1.256e-13 + O2 6.257e-14 6.267e-14 -13.204 -13.203 0.001 (0) + O[18O] 2.497e-16 2.501e-16 -15.603 -15.602 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.323 -126.322 0.001 (0) [13C](4) 6.520e-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) @@ -26158,8 +26060,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.859e-32 - [14C]H4 1.859e-32 1.862e-32 -31.731 -31.730 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.743 -139.742 0.001 (0) [14C](4) 2.497e-18 H[14C]O3- 2.017e-18 1.845e-18 -17.695 -17.734 -0.039 (0) [14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) @@ -26187,23 +26089,23 @@ 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 -69.609 -69.608 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.610 -72.609 0.001 (0) +[18O](0) 2.502e-16 + O[18O] 2.497e-16 2.501e-16 -15.603 -15.602 0.001 (0) + [18O]2 2.491e-19 2.495e-19 -18.604 -18.603 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.45 -18.31 -2.86 [13C]H4 + [13C]H4(g) -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) -22.27 -23.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.87 -31.73 -2.86 [14C]H4 + [14C]H4(g) -136.88 -139.74 -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) -70.32 -72.61 -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] @@ -26217,14 +26119,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.49 -16.35 -2.86 CH4 + CH4(g) -121.51 -124.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.44 -12.59 -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) -64.32 -67.21 -2.89 O2 - O[18O](g) -67.02 -69.91 -2.89 O[18O] + O2(g) -10.31 -13.20 -2.89 O2 + O[18O](g) -13.01 -15.90 -2.89 O[18O] ------------------ @@ -26307,17 +26209,16 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99521e-03 -4.9844 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.9844 permil R(13C) CO2(aq) 1.10847e-02 -8.5417 permil R(14C) CO2(aq) 3.88243e-16 0.033017 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 0.083871 permil + R(13C) HCO3- 1.11811e-02 0.083872 permil R(14C) HCO3- 3.95028e-16 0.033594 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 3.93895e-16 0.033498 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5417 permil - R(14C) CH4(aq) 3.88243e-16 0.033017 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0647 permil R(14C) Calcite 3.96594e-16 0.033727 pmc @@ -26330,15 +26231,14 @@ 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 -2.2528e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-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 -1.6998e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8073e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 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 @@ -26347,25 +26247,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.520e-05 6.500e-05 [14C] 2.300e-18 2.293e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.293 Adjusted to redox equilibrium + pe = 11.209 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.487e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Electrical balance (eq) = -1.271e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26377,8 +26277,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.848e-17 - CH4 6.848e-17 6.859e-17 -16.164 -16.164 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.186 -124.186 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -26407,13 +26307,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.776e-13 - H2 2.888e-13 2.893e-13 -12.539 -12.539 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.305 -67.304 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.704 -69.703 0.001 (0) -[13C](-4) 7.591e-19 - [13C]H4 7.591e-19 7.603e-19 -18.120 -18.119 0.001 (0) +H(0) 5.704e-40 + H2 2.852e-40 2.857e-40 -39.545 -39.544 0.001 (0) +O(0) 1.020e-13 + O2 5.079e-14 5.088e-14 -13.294 -13.293 0.001 (0) + O[18O] 2.027e-16 2.030e-16 -15.693 -15.692 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.142 -126.141 0.001 (0) [13C](4) 6.520e-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) @@ -26432,8 +26332,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.659e-32 - [14C]H4 2.659e-32 2.663e-32 -31.575 -31.575 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.597 -139.596 0.001 (0) [14C](4) 2.300e-18 H[14C]O3- 1.858e-18 1.700e-18 -17.731 -17.770 -0.039 (0) [14C]O2 3.867e-19 3.874e-19 -18.413 -18.412 0.001 (0) @@ -26461,23 +26361,23 @@ 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 -69.704 -69.703 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.705 -72.704 0.001 (0) +[18O](0) 2.031e-16 + O[18O] 2.027e-16 2.030e-16 -15.693 -15.692 0.001 (0) + [18O]2 2.022e-19 2.025e-19 -18.694 -18.693 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) -15.26 -18.12 -2.86 [13C]H4 + [13C]H4(g) -123.28 -126.14 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 + [14C]H4(g) -136.74 -139.60 -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) -70.41 -72.70 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26491,14 +26391,14 @@ 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) -13.30 -16.16 -2.86 CH4 + CH4(g) -121.33 -124.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.39 -12.54 -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) -64.41 -67.30 -2.89 O2 - O[18O](g) -67.11 -70.00 -2.89 O[18O] + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] ------------------ @@ -26581,17 +26481,16 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99521e-03 -4.9843 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.9843 permil R(13C) CO2(aq) 1.10847e-02 -8.5411 permil R(14C) CO2(aq) 3.57659e-16 0.030416 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 0.084436 permil + R(13C) HCO3- 1.11811e-02 0.084437 permil R(14C) HCO3- 3.63909e-16 0.030948 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 3.62865e-16 0.030859 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5411 permil - R(14C) CH4(aq) 3.57659e-16 0.030416 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0653 permil R(14C) Calcite 3.65352e-16 0.03107 pmc @@ -26604,15 +26503,14 @@ 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 -2.2523e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.693e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7971e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26621,25 +26519,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.520e-05 6.500e-05 [14C] 2.119e-18 2.113e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.296 Adjusted to redox equilibrium + pe = 11.199 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.487e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -1.270e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26651,8 +26549,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.178e-17 - CH4 7.178e-17 7.190e-17 -16.144 -16.143 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.105 -124.104 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -26681,13 +26579,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.844e-13 - H2 2.922e-13 2.927e-13 -12.534 -12.534 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.315 -67.315 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.714 -69.714 0.001 (0) -[13C](-4) 7.957e-19 - [13C]H4 7.957e-19 7.970e-19 -18.099 -18.099 0.001 (0) +H(0) 5.977e-40 + H2 2.989e-40 2.994e-40 -39.525 -39.524 0.001 (0) +O(0) 9.287e-14 + O2 4.625e-14 4.633e-14 -13.335 -13.334 0.001 (0) + O[18O] 1.846e-16 1.849e-16 -15.734 -15.733 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.060 -126.059 0.001 (0) [13C](4) 6.520e-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) @@ -26706,8 +26604,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.567e-32 - [14C]H4 2.567e-32 2.572e-32 -31.591 -31.590 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.551 -139.551 0.001 (0) [14C](4) 2.119e-18 H[14C]O3- 1.711e-18 1.566e-18 -17.767 -17.805 -0.039 (0) [14C]O2 3.563e-19 3.569e-19 -18.448 -18.448 0.001 (0) @@ -26735,23 +26633,23 @@ 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 -69.714 -69.714 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.715 -72.715 0.001 (0) +[18O](0) 1.849e-16 + O[18O] 1.846e-16 1.849e-16 -15.734 -15.733 0.001 (0) + [18O]2 1.841e-19 1.844e-19 -18.735 -18.734 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.24 -18.10 -2.86 [13C]H4 + [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.73 -31.59 -2.86 [14C]H4 + [14C]H4(g) -136.69 -139.55 -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) -70.42 -72.71 -2.29 [18O]2 + [18O]2(g) -16.44 -18.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26765,14 +26663,14 @@ 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) -13.28 -16.14 -2.86 CH4 + CH4(g) -121.24 -124.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.38 -12.53 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.42 -67.31 -2.89 O2 - O[18O](g) -67.12 -70.01 -2.89 O[18O] + O2(g) -10.44 -13.33 -2.89 O2 + O[18O](g) -13.14 -16.03 -2.89 O[18O] ------------------ @@ -26855,17 +26753,16 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99521e-03 -4.9842 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.9842 permil R(13C) CO2(aq) 1.10847e-02 -8.5406 permil R(14C) CO2(aq) 3.29484e-16 0.02802 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 0.084957 permil + R(13C) HCO3- 1.11811e-02 0.084958 permil R(14C) HCO3- 3.35242e-16 0.02851 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 3.34280e-16 0.028428 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5406 permil - R(14C) CH4(aq) 3.29484e-16 0.02802 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0658 permil R(14C) Calcite 3.36571e-16 0.028623 pmc @@ -26878,15 +26775,14 @@ 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 -2.2278e-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 -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 -1.7183e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7494e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26895,25 +26791,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.520e-05 6.500e-05 [14C] 1.952e-18 1.946e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.305 Adjusted to redox equilibrium + pe = 11.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.485e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -1.296e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26925,8 +26821,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.557e-17 - CH4 8.557e-17 8.571e-17 -16.068 -16.067 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.196 -124.195 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -26955,13 +26851,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.107e-13 - H2 3.053e-13 3.058e-13 -12.515 -12.515 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.353 -67.353 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.752 -69.752 0.001 (0) -[13C](-4) 9.485e-19 - [13C]H4 9.485e-19 9.501e-19 -18.023 -18.022 0.001 (0) +H(0) 5.673e-40 + H2 2.837e-40 2.841e-40 -39.547 -39.546 0.001 (0) +O(0) 1.031e-13 + O2 5.134e-14 5.143e-14 -13.290 -13.289 0.001 (0) + O[18O] 2.049e-16 2.052e-16 -15.689 -15.688 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.151 -126.150 0.001 (0) [13C](4) 6.520e-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) @@ -26980,8 +26876,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.819e-32 - [14C]H4 2.819e-32 2.824e-32 -31.550 -31.549 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.678 -139.677 0.001 (0) [14C](4) 1.952e-18 H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0) [14C]O2 3.282e-19 3.287e-19 -18.484 -18.483 0.001 (0) @@ -27009,23 +26905,23 @@ 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 -69.752 -69.752 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.753 -72.753 0.001 (0) +[18O](0) 2.053e-16 + O[18O] 2.049e-16 2.052e-16 -15.689 -15.688 0.001 (0) + [18O]2 2.044e-19 2.047e-19 -18.690 -18.689 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.16 -18.02 -2.86 [13C]H4 + [13C]H4(g) -123.29 -126.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -28.69 -31.55 -2.86 [14C]H4 + [14C]H4(g) -136.82 -139.68 -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) -70.46 -72.75 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27039,14 +26935,14 @@ 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) -13.21 -16.07 -2.86 CH4 + CH4(g) -121.33 -124.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.36 -12.51 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.46 -67.35 -2.89 O2 - O[18O](g) -67.16 -70.05 -2.89 O[18O] + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] ------------------ @@ -27129,17 +27025,16 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99521e-03 -4.984 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.984 permil R(13C) CO2(aq) 1.10847e-02 -8.5401 permil R(14C) CO2(aq) 3.03528e-16 0.025813 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 0.085437 permil + R(13C) HCO3- 1.11812e-02 0.085438 permil R(14C) HCO3- 3.08833e-16 0.026264 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 3.07947e-16 0.026188 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5401 permil - R(14C) CH4(aq) 3.03528e-16 0.025813 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.12033e-02 2.0663 permil R(14C) Calcite 3.10057e-16 0.026368 pmc @@ -27152,15 +27047,14 @@ 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 -2.246e-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 -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 -1.6424e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5965e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27169,25 +27063,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.520e-05 6.500e-05 [14C] 1.798e-18 1.793e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.316 Adjusted to redox equilibrium + pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.489e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -1.312e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27199,8 +27093,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.049e-16 - CH4 1.049e-16 1.050e-16 -15.979 -15.979 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.972 -123.971 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -27229,13 +27123,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.425e-13 - H2 3.213e-13 3.218e-13 -12.493 -12.492 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.398 -67.397 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.797 -69.796 0.001 (0) -[13C](-4) 1.162e-18 - [13C]H4 1.162e-18 1.164e-18 -17.935 -17.934 0.001 (0) +H(0) 6.453e-40 + H2 3.226e-40 3.232e-40 -39.491 -39.491 0.001 (0) +O(0) 7.970e-14 + O2 3.969e-14 3.976e-14 -13.401 -13.401 0.001 (0) + O[18O] 1.584e-16 1.586e-16 -15.800 -15.800 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.927 -125.927 0.001 (0) [13C](4) 6.520e-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) @@ -27254,8 +27148,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 3.183e-32 - [14C]H4 3.183e-32 3.188e-32 -31.497 -31.496 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -139.490 -139.489 0.001 (0) [14C](4) 1.798e-18 H[14C]O3- 1.452e-18 1.329e-18 -17.838 -17.877 -0.039 (0) [14C]O2 3.023e-19 3.028e-19 -18.519 -18.519 0.001 (0) @@ -27283,23 +27177,23 @@ 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 -69.797 -69.796 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.798 -72.797 0.001 (0) +[18O](0) 1.587e-16 + O[18O] 1.584e-16 1.586e-16 -15.800 -15.800 0.001 (0) + [18O]2 1.580e-19 1.583e-19 -18.801 -18.801 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.07 -17.93 -2.86 [13C]H4 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 + [14C]H4(g) -136.63 -139.49 -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) -70.51 -72.80 -2.29 [18O]2 + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27313,14 +27207,14 @@ 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) -13.12 -15.98 -2.86 CH4 + CH4(g) -121.11 -123.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.34 -12.49 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.50 -67.40 -2.89 O2 - O[18O](g) -67.20 -70.10 -2.89 O[18O] + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] ------------------ @@ -27403,17 +27297,16 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99521e-03 -4.9839 permil R(18O) OH- 1.92124e-03 -41.871 permil R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.9839 permil R(13C) CO2(aq) 1.10847e-02 -8.5397 permil R(14C) CO2(aq) 2.79617e-16 0.023779 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 0.085879 permil + R(13C) HCO3- 1.11812e-02 0.08588 permil R(14C) HCO3- 2.84504e-16 0.024195 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 2.83688e-16 0.024125 pmc - R(13C) CH4(aq) 1.10847e-02 -8.5397 permil - R(14C) CH4(aq) 2.79617e-16 0.023779 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.12033e-02 2.0667 permil R(14C) Calcite 2.85632e-16 0.024291 pmc @@ -27426,15 +27319,14 @@ 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 -2.2399e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 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 -1.7404e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.5099e-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 @@ -27443,25 +27335,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.839e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.520e-05 6.500e-05 [14C] 1.656e-18 1.652e-18 [18O] 1.109e-01 1.106e-01 - C 5.839e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.339 Adjusted to redox equilibrium + pe = 11.083 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.487e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -1.181e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27473,8 +27365,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.590e-16 - CH4 1.590e-16 1.593e-16 -15.798 -15.798 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.171 -123.170 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -27503,13 +27395,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.130e-13 - H2 3.565e-13 3.571e-13 -12.448 -12.447 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.488 -67.487 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.887 -69.886 0.001 (0) -[13C](-4) 1.763e-18 - [13C]H4 1.763e-18 1.766e-18 -17.754 -17.753 0.001 (0) +H(0) 1.023e-39 + H2 5.116e-40 5.125e-40 -39.291 -39.290 0.001 (0) +O(0) 3.169e-14 + O2 1.578e-14 1.581e-14 -13.802 -13.801 0.001 (0) + O[18O] 6.298e-17 6.309e-17 -16.201 -16.200 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.126 -125.126 0.001 (0) [13C](4) 6.520e-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) @@ -27528,8 +27420,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 4.447e-32 - [14C]H4 4.447e-32 4.454e-32 -31.352 -31.351 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -138.724 -138.724 0.001 (0) [14C](4) 1.656e-18 H[14C]O3- 1.338e-18 1.224e-18 -17.874 -17.912 -0.039 (0) [14C]O2 2.785e-19 2.790e-19 -18.555 -18.554 0.001 (0) @@ -27557,23 +27449,23 @@ 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 -69.887 -69.886 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.888 -72.887 0.001 (0) +[18O](0) 6.311e-17 + O[18O] 6.298e-17 6.309e-17 -16.201 -16.200 0.001 (0) + [18O]2 6.283e-20 6.294e-20 -19.202 -19.201 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.89 -17.75 -2.86 [13C]H4 + [13C]H4(g) -122.27 -125.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -28.49 -31.35 -2.86 [14C]H4 + [14C]H4(g) -135.86 -138.72 -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) -70.60 -72.89 -2.29 [18O]2 + [18O]2(g) -16.91 -19.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27587,14 +27479,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.94 -15.80 -2.86 CH4 + CH4(g) -120.31 -123.17 -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) -9.30 -12.45 -3.15 H2 + H2(g) -36.14 -39.29 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.49 -2.89 O2 - O[18O](g) -67.29 -70.19 -2.89 O[18O] + O2(g) -10.91 -13.80 -2.89 O2 + O[18O](g) -13.61 -16.50 -2.89 O[18O] ------------------ @@ -27856,38 +27748,38 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.7747e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -2.8312e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0991e-11 0 -----------------------------Solution composition------------------------------ Elements Molality Moles + C 3.912e-03 3.901e-03 + Ca 5.014e-04 5.000e-04 [13C] 4.280e-05 4.267e-05 [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.105e-01 - C 3.912e-03 3.901e-03 - Ca 5.014e-04 5.000e-04 ----------------------------Description of solution---------------------------- pH = 5.864 Charge balance - pe = 0.250 Adjusted to redox equilibrium + pe = 0.237 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 1.495e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.003e-03 Total CO2 (mol/kg) = 3.912e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.322e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -5.213e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540414e+01 @@ -27899,8 +27791,8 @@ Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 H3O+ 1.426e-06 1.369e-06 -5.846 -5.864 -0.018 (0) OH- 7.606e-09 7.283e-09 -8.119 -8.138 -0.019 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.991e-28 - CH4 8.991e-28 8.994e-28 -27.046 -27.046 0.000 (0) +C(-4) 1.139e-27 + CH4 1.139e-27 1.140e-27 -26.943 -26.943 0.000 (0) C(4) 3.912e-03 CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) @@ -27923,13 +27815,13 @@ Ca 5.014e-04 CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) -H(0) 8.423e-16 - H2 4.212e-16 4.213e-16 -15.376 -15.375 0.000 (0) +H(0) 8.937e-16 + H2 4.468e-16 4.470e-16 -15.350 -15.350 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.631 -61.631 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -64.030 -64.030 0.000 (0) -[13C](-4) 9.814e-30 - [13C]H4 9.814e-30 9.817e-30 -29.008 -29.008 0.000 (0) + O2 0.000e+00 0.000e+00 -61.682 -61.682 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.081 -64.081 0.000 (0) +[13C](-4) 1.244e-29 + [13C]H4 1.244e-29 1.244e-29 -28.905 -28.905 0.000 (0) [13C](4) 4.280e-05 [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) @@ -27947,8 +27839,8 @@ O(0) 0.000e+00 H[13C]O[18O]2- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]2O- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019 (0) -[14C](-4) 9.292e-40 - [14C]H4 9.292e-40 9.295e-40 -39.032 -39.032 0.000 (0) +[14C](-4) 1.177e-39 + [14C]H4 1.177e-39 1.178e-39 -38.929 -38.929 0.000 (0) [14C](4) 4.061e-15 [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-15 9.891e-16 -14.986 -15.005 -0.019 (0) @@ -27974,22 +27866,22 @@ O(0) 0.000e+00 HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -64.030 -64.030 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -67.031 -67.031 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.081 -64.081 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -67.083 -67.082 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.15 -29.01 -2.86 [13C]H4 + [13C]H4(g) -26.05 -28.91 -2.86 [13C]H4 [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.17 -39.03 -2.86 [14C]H4 + [14C]H4(g) -36.07 -38.93 -2.86 [14C]H4 [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.74 -67.03 -2.29 [18O]2 + [18O]2(g) -64.79 -67.08 -2.29 [18O]2 C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] @@ -28003,14 +27895,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.19 -27.05 -2.86 CH4 + CH4(g) -24.08 -26.94 -2.86 CH4 CO2(g) -1.07 -2.54 -1.47 CO2 CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.23 -15.38 -3.15 H2 + H2(g) -12.20 -15.35 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.74 -61.63 -2.89 O2 - O[18O](g) -61.44 -64.33 -2.89 O[18O] + O2(g) -58.79 -61.68 -2.89 O2 + O[18O](g) -61.49 -64.38 -2.89 O[18O] Reaction step 2. @@ -28095,12 +27987,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2358e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2511e-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 -3.2818e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -3.133e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -28108,25 +28000,25 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Elements Molality Moles + C 4.408e-03 4.396e-03 + Ca 1.003e-03 1.000e-03 [13C] 4.835e-05 4.821e-05 [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.105e-01 - C 4.408e-03 4.396e-03 - Ca 1.003e-03 1.000e-03 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 11.770 Adjusted to redox equilibrium + pe = 11.785 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 2.970e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.006e-03 Total CO2 (mol/kg) = 4.408e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.338e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -1.322e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540564e+01 @@ -28139,7 +28031,7 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 1.821e-08 1.715e-08 -7.740 -7.766 -0.026 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.264 -122.263 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.381 -122.381 0.000 (0) C(4) 4.408e-03 CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) @@ -28167,13 +28059,13 @@ Ca 1.003e-03 CaHC[18O]O2+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.129e-09 2.131e-09 -8.672 -8.671 0.000 (0) CaCO2[18O] 1.158e-09 1.159e-09 -8.936 -8.936 0.000 (0) -H(0) 1.384e-39 - H2 6.920e-40 6.925e-40 -39.160 -39.160 0.000 (0) -O(0) 1.738e-14 - O2 8.653e-15 8.659e-15 -14.063 -14.063 0.000 (0) - O[18O] 3.453e-17 3.455e-17 -16.462 -16.462 0.000 (0) +H(0) 1.293e-39 + H2 6.466e-40 6.471e-40 -39.189 -39.189 0.000 (0) +O(0) 1.990e-14 + O2 9.910e-15 9.917e-15 -14.004 -14.004 0.000 (0) + O[18O] 3.954e-17 3.957e-17 -16.403 -16.403 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.225 -124.225 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.343 -124.343 0.000 (0) [13C](4) 4.835e-05 [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-05 2.028e-05 -4.667 -4.693 -0.026 (0) @@ -28192,7 +28084,7 @@ O(0) 1.738e-14 H[13C][18O]2O- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.303 -134.302 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.420 -134.420 0.000 (0) [14C](4) 4.061e-15 [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) @@ -28216,23 +28108,23 @@ O(0) 1.738e-14 HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) -[18O](0) 3.460e-17 - O[18O] 3.453e-17 3.455e-17 -16.462 -16.462 0.000 (0) - [18O]2 3.444e-20 3.447e-20 -19.463 -19.463 0.000 (0) +[18O](0) 3.962e-17 + O[18O] 3.954e-17 3.957e-17 -16.403 -16.403 0.000 (0) + [18O]2 3.945e-20 3.948e-20 -19.404 -19.404 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -121.36 -124.22 -2.86 [13C]H4 + [13C]H4(g) -121.48 -124.34 -2.86 [13C]H4 [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -131.44 -134.30 -2.86 [14C]H4 + [14C]H4(g) -131.56 -134.42 -2.86 [14C]H4 [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -17.17 -19.46 -2.29 [18O]2 + [18O]2(g) -17.11 -19.40 -2.29 [18O]2 C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] @@ -28246,14 +28138,14 @@ O(0) 1.738e-14 CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -119.40 -122.26 -2.86 CH4 + CH4(g) -119.52 -122.38 -2.86 CH4 CO2(g) -1.15 -2.62 -1.47 CO2 CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -36.01 -39.16 -3.15 H2 + H2(g) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.17 -14.06 -2.89 O2 - O[18O](g) -13.87 -16.76 -2.89 O[18O] + O2(g) -11.11 -14.00 -2.89 O2 + O[18O](g) -13.81 -16.70 -2.89 O[18O] Reaction step 3. @@ -28319,6 +28211,7 @@ Calcite 0.00e+00 R(18O) H2O(l) 1.99517e-03 -5.0002 permil R(18O) OH- 1.92121e-03 -41.887 permil R(18O) H3O+ 2.04131e-03 18.007 permil + R(18O) O2(aq) 1.99517e-03 -5.0002 permil R(13C) CO2(aq) 1.09348e-02 -21.949 permil R(14C) CO2(aq) 8.19422e-13 69.685 pmc R(18O) CO2(aq) 2.07914e-03 36.873 permil @@ -28328,8 +28221,6 @@ Calcite 0.00e+00 R(18O) CO3-2 1.99517e-03 -5.0002 permil R(13C) CO3-2 1.10141e-02 -14.856 permil R(14C) CO3-2 8.31350e-13 70.7 pmc - R(13C) CH4(aq) 1.09348e-02 -21.949 permil - R(14C) CH4(aq) 8.19422e-13 69.685 pmc --------------------------------Isotope Alphas--------------------------------- @@ -28339,39 +28230,38 @@ 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 -2.2358e-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 -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 -1.9759e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -2.1209e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 -----------------------------Solution composition------------------------------ Elements Molality Moles + C 4.904e-03 4.890e-03 + Ca 1.504e-03 1.500e-03 [13C] 5.391e-05 5.375e-05 [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.105e-01 - C 4.904e-03 4.890e-03 - Ca 1.504e-03 1.500e-03 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = -1.122 Adjusted to redox equilibrium + pe = 11.443 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 4.428e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 3.009e-03 Total CO2 (mol/kg) = 4.904e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.293e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -1.289e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540714e+01 @@ -28383,8 +28273,8 @@ Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028 (0) OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.031 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.315e-22 - CH4 4.315e-22 4.320e-22 -21.365 -21.365 0.000 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.888 -121.888 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.566 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) @@ -28412,13 +28302,13 @@ Ca 1.504e-03 CaHC[18O]O2+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.266e-09 8.275e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.492e-09 4.497e-09 -8.348 -8.347 0.000 (0) -H(0) 2.457e-14 - H2 1.229e-14 1.230e-14 -13.911 -13.910 0.000 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.562 -64.561 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -66.961 -66.960 0.000 (0) -[13C](-4) 4.719e-24 - [13C]H4 4.719e-24 4.724e-24 -23.326 -23.326 0.000 (0) +H(0) 1.818e-39 + H2 9.089e-40 9.099e-40 -39.041 -39.041 0.000 (0) +O(0) 1.006e-14 + O2 5.010e-15 5.015e-15 -14.300 -14.300 0.000 (0) + O[18O] 1.999e-17 2.001e-17 -16.699 -16.699 0.000 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.850 -123.849 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) @@ -28436,8 +28326,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) -[14C](-4) 3.536e-34 - [14C]H4 3.536e-34 3.540e-34 -33.451 -33.451 0.000 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -133.975 -133.975 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) @@ -28461,23 +28351,23 @@ O(0) 0.000e+00 HCO2[18O]- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.961 -66.960 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -69.962 -69.961 0.000 (0) +[18O](0) 2.003e-17 + O[18O] 1.999e-17 2.001e-17 -16.699 -16.699 0.000 (0) + [18O]2 1.994e-20 1.997e-20 -19.700 -19.700 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 - [13C]H4(g) -20.47 -23.33 -2.86 [13C]H4 + [13C]H4(g) -120.99 -123.85 -2.86 [13C]H4 [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 - [14C]H4(g) -30.59 -33.45 -2.86 [14C]H4 + [14C]H4(g) -131.11 -133.97 -2.86 [14C]H4 [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] - [18O]2(g) -67.67 -69.96 -2.29 [18O]2 + [18O]2(g) -17.41 -19.70 -2.29 [18O]2 C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] @@ -28491,14 +28381,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 Calcite -0.87 -9.35 -8.48 CaCO3 - CH4(g) -18.50 -21.36 -2.86 CH4 + CH4(g) -119.03 -121.89 -2.86 CH4 CO2(g) -1.25 -2.72 -1.47 CO2 CO[18O](g) -3.63 -5.42 -1.79 CO[18O] - H2(g) -10.76 -13.91 -3.15 H2 + H2(g) -35.89 -39.04 -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) -61.67 -64.56 -2.89 O2 - O[18O](g) -64.37 -67.26 -2.89 O[18O] + O2(g) -11.41 -14.30 -2.89 O2 + O[18O](g) -14.11 -17.00 -2.89 O[18O] Reaction step 4. @@ -28564,6 +28454,7 @@ Calcite 0.00e+00 R(18O) H2O(l) 1.99518e-03 -4.9985 permil R(18O) OH- 1.92121e-03 -41.886 permil R(18O) H3O+ 2.04131e-03 18.009 permil + R(18O) O2(aq) 1.99518e-03 -4.9985 permil R(13C) CO2(aq) 1.09420e-02 -21.306 permil R(14C) CO2(aq) 7.42536e-13 63.147 pmc R(18O) CO2(aq) 2.07914e-03 36.875 permil @@ -28573,8 +28464,6 @@ Calcite 0.00e+00 R(18O) CO3-2 1.99518e-03 -4.9985 permil R(13C) CO3-2 1.10214e-02 -14.208 permil R(14C) CO3-2 7.53345e-13 64.066 pmc - R(13C) CH4(aq) 1.09420e-02 -21.306 permil - R(14C) CH4(aq) 7.42536e-13 63.147 pmc --------------------------------Isotope Alphas--------------------------------- @@ -28584,39 +28473,38 @@ 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 -2.2552e-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 -4.5519e-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 -1.7687e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.539e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 6.8834e-12 0 -----------------------------Solution composition------------------------------ Elements Molality Moles + C 5.400e-03 5.384e-03 + Ca 2.006e-03 2.000e-03 [13C] 5.947e-05 5.929e-05 [14C] 4.061e-15 4.049e-15 [18O] 1.109e-01 1.106e-01 - C 5.400e-03 5.384e-03 - Ca 2.006e-03 2.000e-03 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = -1.450 Adjusted to redox equilibrium + pe = 11.217 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 5.871e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.012e-03 Total CO2 (mol/kg) = 5.400e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -2.819e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540863e+01 @@ -28628,8 +28516,8 @@ Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 H3O+ 1.913e-07 1.778e-07 -6.718 -6.750 -0.032 (0) OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.420e-21 - CH4 1.420e-21 1.422e-21 -20.848 -20.847 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.182 -122.182 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.566e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) @@ -28659,13 +28547,13 @@ Ca 2.006e-03 CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034 (0) Ca[13C]O3 2.444e-08 2.447e-08 -7.612 -7.611 0.001 (0) CaCO2[18O] 1.327e-08 1.329e-08 -7.877 -7.877 0.001 (0) -H(0) 3.562e-14 - H2 1.781e-14 1.784e-14 -13.749 -13.749 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.885 -64.884 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.284 -67.283 0.001 (0) -[13C](-4) 1.554e-23 - [13C]H4 1.554e-23 1.556e-23 -22.808 -22.808 0.001 (0) +H(0) 1.652e-39 + H2 8.262e-40 8.273e-40 -39.083 -39.082 0.001 (0) +O(0) 1.217e-14 + O2 6.058e-15 6.067e-15 -14.218 -14.217 0.001 (0) + O[18O] 2.417e-17 2.421e-17 -16.617 -16.616 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.143 -124.142 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) @@ -28685,8 +28573,8 @@ O(0) 0.000e+00 Ca[13C]O2[18O] 1.463e-10 1.465e-10 -9.835 -9.834 0.001 (0) [13C]O2[18O]-2 8.576e-11 6.193e-11 -10.067 -10.208 -0.141 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) -[14C](-4) 1.055e-33 - [14C]H4 1.055e-33 1.056e-33 -32.977 -32.976 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.311 -134.311 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) @@ -28715,23 +28603,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.284 -67.283 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.285 -70.284 0.001 (0) +[18O](0) 2.422e-17 + O[18O] 2.417e-17 2.421e-17 -16.617 -16.616 0.001 (0) + [18O]2 2.412e-20 2.415e-20 -19.618 -19.617 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -19.95 -22.81 -2.86 [13C]H4 + [13C]H4(g) -121.28 -124.14 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -30.12 -32.98 -2.86 [14C]H4 + [14C]H4(g) -131.45 -134.31 -2.86 [14C]H4 [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -67.99 -70.28 -2.29 [18O]2 + [18O]2(g) -17.33 -19.62 -2.29 [18O]2 C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] @@ -28745,14 +28633,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -17.99 -20.85 -2.86 CH4 + CH4(g) -119.32 -122.18 -2.86 CH4 CO2(g) -1.38 -2.84 -1.47 CO2 CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -10.60 -13.75 -3.15 H2 + H2(g) -35.93 -39.08 -3.15 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) -11.32 -14.22 -2.89 O2 + O[18O](g) -14.02 -16.92 -2.89 O[18O] Reaction step 5. @@ -28842,14 +28730,14 @@ Calcite 5.63e-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 CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.663e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6781e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.6431e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -28858,25 +28746,25 @@ 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] 6.440e-05 6.422e-05 [14C] 4.023e-15 4.011e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.830 Adjusted to redox equilibrium + pe = -1.100 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -4.533e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -28888,8 +28776,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.354e-20 - CH4 1.354e-20 1.356e-20 -19.868 -19.868 0.001 (0) +C(-4) 1.950e-26 + CH4 1.950e-26 1.953e-26 -25.710 -25.709 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -28918,13 +28806,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 6.848e-14 - H2 3.424e-14 3.430e-14 -13.465 -13.465 0.001 (0) +H(0) 2.373e-15 + H2 1.186e-15 1.188e-15 -14.926 -14.925 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.453 -65.452 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.852 -67.851 0.001 (0) -[13C](-4) 1.482e-22 - [13C]H4 1.482e-22 1.485e-22 -21.829 -21.828 0.001 (0) + O2 0.000e+00 0.000e+00 -62.532 -62.532 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -64.931 -64.931 0.001 (0) +[13C](-4) 2.135e-28 + [13C]H4 2.135e-28 2.138e-28 -27.671 -27.670 0.001 (0) [13C](4) 6.440e-05 H[13C]O3- 5.194e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.962 0.001 (0) @@ -28943,8 +28831,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039 (0) [13C]O2[18O]-2 1.848e-10 1.295e-10 -9.733 -9.888 -0.154 (0) -[14C](-4) 9.190e-33 - [14C]H4 9.190e-33 9.206e-33 -32.037 -32.036 0.001 (0) +[14C](-4) 1.324e-38 + [14C]H4 1.324e-38 1.326e-38 -37.878 -37.877 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.249e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.764e-16 6.775e-16 -15.170 -15.169 0.001 (0) @@ -28973,22 +28861,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.852 -67.851 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.853 -70.852 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -64.931 -64.931 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -67.932 -67.932 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) -18.97 -21.83 -2.86 [13C]H4 + [13C]H4(g) -24.81 -27.67 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -29.18 -32.04 -2.86 [14C]H4 + [14C]H4(g) -35.02 -37.88 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -68.56 -70.85 -2.29 [18O]2 + [18O]2(g) -65.64 -67.93 -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] @@ -29002,14 +28890,14 @@ 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) -17.01 -19.87 -2.86 CH4 + CH4(g) -22.85 -25.71 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.31 -13.46 -3.15 H2 + H2(g) -11.78 -14.93 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.56 -65.45 -2.89 O2 - O[18O](g) -65.26 -68.15 -2.89 O[18O] + O2(g) -59.64 -62.53 -2.89 O2 + O[18O](g) -62.34 -65.23 -2.89 O[18O] Reaction step 6. @@ -29075,6 +28963,7 @@ 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 @@ -29084,8 +28973,6 @@ 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 6.35037e-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 -9.2723 permil R(14C) Calcite 6.39389e-13 54.375 pmc @@ -29098,15 +28985,14 @@ 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 -2.2645e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-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 -1.6568e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7197e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-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 @@ -29115,25 +29001,25 @@ 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] 6.447e-05 6.428e-05 [14C] 3.708e-15 3.698e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.818 Adjusted to redox equilibrium + pe = 10.985 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -4.531e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29145,8 +29031,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.075e-20 - CH4 1.075e-20 1.076e-20 -19.969 -19.968 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.389 -122.389 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -29175,13 +29061,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 6.464e-14 - H2 3.232e-14 3.238e-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) 1.178e-22 - [13C]H4 1.178e-22 1.180e-22 -21.929 -21.928 0.001 (0) +H(0) 1.605e-39 + H2 8.023e-40 8.036e-40 -39.096 -39.095 0.001 (0) +O(0) 1.289e-14 + O2 6.419e-15 6.430e-15 -14.193 -14.192 0.001 (0) + O[18O] 2.561e-17 2.566e-17 -16.592 -16.591 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.350 -124.349 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.199e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) @@ -29200,8 +29086,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.296e-10 -9.733 -9.887 -0.154 (0) -[14C](-4) 6.726e-33 - [14C]H4 6.726e-33 6.737e-33 -32.172 -32.172 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.593 -134.592 0.001 (0) [14C](4) 3.708e-15 H[14C]O3- 2.995e-15 2.741e-15 -14.524 -14.562 -0.039 (0) [14C]O2 6.236e-16 6.246e-16 -15.205 -15.204 0.001 (0) @@ -29229,23 +29115,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-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) 2.567e-17 + O[18O] 2.561e-17 2.566e-17 -16.592 -16.591 0.001 (0) + [18O]2 2.555e-20 2.559e-20 -19.593 -19.592 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) -19.07 -21.93 -2.86 [13C]H4 + [13C]H4(g) -121.49 -124.35 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.31 -32.17 -2.86 [14C]H4 + [14C]H4(g) -131.73 -134.59 -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) -68.51 -70.80 -2.29 [18O]2 + [18O]2(g) -17.30 -19.59 -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] @@ -29259,14 +29145,14 @@ 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) -119.53 -122.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.34 -13.49 -3.15 H2 + H2(g) -35.94 -39.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.51 -65.40 -2.89 O2 - O[18O](g) -65.21 -68.10 -2.89 O[18O] + O2(g) -11.30 -14.19 -2.89 O2 + O[18O](g) -14.00 -16.89 -2.89 O[18O] Reaction step 7. @@ -29332,6 +29218,7 @@ Calcite 1.06e-03 R(18O) H2O(l) 1.99518e-03 -4.9968 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9968 permil R(13C) CO2(aq) 1.09684e-02 -18.948 permil R(14C) CO2(aq) 5.80596e-13 49.375 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -29341,8 +29228,6 @@ Calcite 1.06e-03 R(18O) CO3-2 1.99518e-03 -4.9968 permil R(13C) CO3-2 1.10479e-02 -11.833 permil R(14C) CO3-2 5.89047e-13 50.094 pmc - R(13C) CH4(aq) 1.09684e-02 -18.948 permil - R(14C) CH4(aq) 5.80596e-13 49.375 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10857e-02 -8.4532 permil R(14C) Calcite 5.93084e-13 50.437 pmc @@ -29355,15 +29240,14 @@ 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 -2.2337e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-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 -1.6837e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6722e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.1094e-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 @@ -29372,25 +29256,25 @@ 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] 6.452e-05 6.433e-05 [14C] 3.440e-15 3.430e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.827 Adjusted to redox equilibrium + pe = 10.996 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -4.532e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29402,8 +29286,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.279e-20 - CH4 1.279e-20 1.281e-20 -19.893 -19.892 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.477 -122.476 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -29432,13 +29316,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 6.752e-14 - H2 3.376e-14 3.382e-14 -13.472 -13.471 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.441 -65.440 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.840 -67.839 0.001 (0) -[13C](-4) 1.403e-22 - [13C]H4 1.403e-22 1.405e-22 -21.853 -21.852 0.001 (0) +H(0) 1.526e-39 + H2 7.630e-40 7.643e-40 -39.117 -39.117 0.001 (0) +O(0) 1.425e-14 + O2 7.096e-15 7.108e-15 -14.149 -14.148 0.001 (0) + O[18O] 2.832e-17 2.836e-17 -16.548 -16.547 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.436 -124.436 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 1.093e-05 1.094e-05 -4.962 -4.961 0.001 (0) @@ -29457,8 +29341,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.071e-10 1.895e-10 -9.684 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.071e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.154 (0) -[14C](-4) 7.427e-33 - [14C]H4 7.427e-33 7.439e-33 -32.129 -32.128 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.713 -134.712 0.001 (0) [14C](4) 3.440e-15 H[14C]O3- 2.778e-15 2.542e-15 -14.556 -14.595 -0.039 (0) [14C]O2 5.784e-16 5.794e-16 -15.238 -15.237 0.001 (0) @@ -29486,23 +29370,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.840 -67.839 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.841 -70.840 0.001 (0) +[18O](0) 2.837e-17 + O[18O] 2.832e-17 2.836e-17 -16.548 -16.547 0.001 (0) + [18O]2 2.825e-20 2.829e-20 -19.549 -19.548 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) -18.99 -21.85 -2.86 [13C]H4 + [13C]H4(g) -121.58 -124.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -29.27 -32.13 -2.86 [14C]H4 + [14C]H4(g) -131.85 -134.71 -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) -68.55 -70.84 -2.29 [18O]2 + [18O]2(g) -17.26 -19.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29516,14 +29400,14 @@ 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) -17.03 -19.89 -2.86 CH4 + CH4(g) -119.62 -122.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -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) -62.55 -65.44 -2.89 O2 - O[18O](g) -65.25 -68.14 -2.89 O[18O] + O2(g) -11.26 -14.15 -2.89 O2 + O[18O](g) -13.96 -16.85 -2.89 O[18O] Reaction step 8. @@ -29589,6 +29473,7 @@ Calcite 1.56e-03 R(18O) H2O(l) 1.99518e-03 -4.9966 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9966 permil R(13C) CO2(aq) 1.09762e-02 -18.247 permil R(14C) CO2(aq) 5.41388e-13 46.041 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -29598,8 +29483,6 @@ Calcite 1.56e-03 R(18O) CO3-2 1.99518e-03 -4.9966 permil R(13C) CO3-2 1.10558e-02 -11.127 permil R(14C) CO3-2 5.49269e-13 46.711 pmc - R(13C) CH4(aq) 1.09762e-02 -18.247 permil - R(14C) CH4(aq) 5.41388e-13 46.041 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.10936e-02 -7.7444 permil R(14C) Calcite 5.53034e-13 47.031 pmc @@ -29612,15 +29495,14 @@ 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 -2.2766e-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 -1.8123e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7278e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1213e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29629,25 +29511,25 @@ 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] 6.456e-05 6.438e-05 [14C] 3.208e-15 3.198e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.692 Adjusted to redox equilibrium + pe = 11.044 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -4.532e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29659,8 +29541,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.067e-21 - CH4 1.067e-21 1.069e-21 -20.972 -20.971 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.863 -122.862 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -29689,13 +29571,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 3.629e-14 - H2 1.814e-14 1.817e-14 -13.741 -13.741 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.901 -64.901 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.300 -67.300 0.001 (0) -[13C](-4) 1.171e-23 - [13C]H4 1.171e-23 1.173e-23 -22.931 -22.931 0.001 (0) +H(0) 1.222e-39 + H2 6.109e-40 6.119e-40 -39.214 -39.213 0.001 (0) +O(0) 2.223e-14 + O2 1.107e-14 1.109e-14 -13.956 -13.955 0.001 (0) + O[18O] 4.417e-17 4.425e-17 -16.355 -16.354 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.822 -124.822 0.001 (0) [13C](4) 6.456e-05 H[13C]O3- 5.207e-05 4.765e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.960 0.001 (0) @@ -29714,8 +29596,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.852e-10 1.298e-10 -9.732 -9.887 -0.154 (0) -[14C](-4) 5.778e-34 - [14C]H4 5.778e-34 5.787e-34 -33.238 -33.238 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.129 -135.129 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 5.393e-16 5.402e-16 -15.268 -15.267 0.001 (0) @@ -29743,23 +29625,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.300 -67.300 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.301 -70.301 0.001 (0) +[18O](0) 4.426e-17 + O[18O] 4.417e-17 4.425e-17 -16.355 -16.354 0.001 (0) + [18O]2 4.407e-20 4.414e-20 -19.356 -19.355 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) -20.07 -22.93 -2.86 [13C]H4 + [13C]H4(g) -121.96 -124.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -30.38 -33.24 -2.86 [14C]H4 + [14C]H4(g) -132.27 -135.13 -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) -68.01 -70.30 -2.29 [18O]2 + [18O]2(g) -17.06 -19.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29773,14 +29655,14 @@ 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) -18.11 -20.97 -2.86 CH4 + CH4(g) -120.00 -122.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.59 -13.74 -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) -62.01 -64.90 -2.89 O2 - O[18O](g) -64.71 -67.60 -2.89 O[18O] + O2(g) -11.06 -13.96 -2.89 O2 + O[18O](g) -13.76 -16.66 -2.89 O[18O] Reaction step 9. @@ -29846,6 +29728,7 @@ Calcite 2.06e-03 R(18O) H2O(l) 1.99518e-03 -4.9965 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9965 permil R(13C) CO2(aq) 1.09830e-02 -17.634 permil R(14C) CO2(aq) 5.07141e-13 43.128 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -29855,8 +29738,6 @@ Calcite 2.06e-03 R(18O) CO3-2 1.99518e-03 -4.9965 permil R(13C) CO3-2 1.10627e-02 -10.51 permil R(14C) CO3-2 5.14524e-13 43.756 pmc - R(13C) CH4(aq) 1.09830e-02 -17.634 permil - R(14C) CH4(aq) 5.07141e-13 43.128 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11005e-02 -7.125 permil R(14C) Calcite 5.18050e-13 44.056 pmc @@ -29869,15 +29750,14 @@ 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 -2.2632e-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 -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 -1.6931e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7401e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.7732e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29886,25 +29766,25 @@ 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] 6.460e-05 6.442e-05 [14C] 3.005e-15 2.996e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.662 Adjusted to redox equilibrium + pe = 11.053 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.533e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29916,8 +29796,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.066e-22 - CH4 6.066e-22 6.076e-22 -21.217 -21.216 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.931 -122.930 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -29946,13 +29826,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 3.151e-14 - H2 1.575e-14 1.578e-14 -13.803 -13.802 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.779 -64.778 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.178 -67.177 0.001 (0) -[13C](-4) 6.662e-24 - [13C]H4 6.662e-24 6.673e-24 -23.176 -23.176 0.001 (0) +H(0) 1.175e-39 + H2 5.875e-40 5.885e-40 -39.231 -39.230 0.001 (0) +O(0) 2.403e-14 + O2 1.197e-14 1.199e-14 -13.922 -13.921 0.001 (0) + O[18O] 4.776e-17 4.784e-17 -16.321 -16.320 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.890 -124.889 0.001 (0) [13C](4) 6.460e-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) @@ -29971,8 +29851,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.299e-10 -9.732 -9.886 -0.154 (0) -[14C](-4) 3.076e-34 - [14C]H4 3.076e-34 3.081e-34 -33.512 -33.511 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.226 -135.225 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 5.052e-16 5.060e-16 -15.297 -15.296 0.001 (0) @@ -30000,23 +29880,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.178 -67.177 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.179 -70.178 0.001 (0) +[18O](0) 4.786e-17 + O[18O] 4.776e-17 4.784e-17 -16.321 -16.320 0.001 (0) + [18O]2 4.765e-20 4.772e-20 -19.322 -19.321 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) -20.32 -23.18 -2.86 [13C]H4 + [13C]H4(g) -122.03 -124.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -30.65 -33.51 -2.86 [14C]H4 + [14C]H4(g) -132.36 -135.22 -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) -67.89 -70.18 -2.29 [18O]2 + [18O]2(g) -17.03 -19.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30030,14 +29910,14 @@ 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) -18.36 -21.22 -2.86 CH4 + CH4(g) -120.07 -122.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.65 -13.80 -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) -61.89 -64.78 -2.89 O2 - O[18O](g) -64.59 -67.48 -2.89 O[18O] + O2(g) -11.03 -13.92 -2.89 O2 + O[18O](g) -13.73 -16.62 -2.89 O[18O] Reaction step 10. @@ -30103,6 +29983,7 @@ Calcite 2.56e-03 R(18O) H2O(l) 1.99518e-03 -4.9964 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9964 permil R(13C) CO2(aq) 1.09891e-02 -17.094 permil R(14C) CO2(aq) 4.76969e-13 40.563 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -30112,8 +29993,6 @@ Calcite 2.56e-03 R(18O) CO3-2 1.99518e-03 -4.9964 permil R(13C) CO3-2 1.10688e-02 -9.9657 permil R(14C) CO3-2 4.83913e-13 41.153 pmc - R(13C) CH4(aq) 1.09891e-02 -17.094 permil - R(14C) CH4(aq) 4.76969e-13 40.563 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11066e-02 -6.5792 permil R(14C) Calcite 4.87229e-13 41.435 pmc @@ -30126,15 +30005,14 @@ 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 -2.2609e-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 -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 -1.6248e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6682e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 -3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -30143,25 +30021,25 @@ 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] 6.464e-05 6.445e-05 [14C] 2.826e-15 2.818e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.812 Adjusted to redox equilibrium + pe = 11.001 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.533e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30173,8 +30051,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.746e-21 - CH4 9.746e-21 9.762e-21 -20.011 -20.010 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.515 -122.515 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -30203,13 +30081,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 6.308e-14 - H2 3.154e-14 3.159e-14 -13.501 -13.500 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.382 -65.381 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.781 -67.780 0.001 (0) -[13C](-4) 1.071e-22 - [13C]H4 1.071e-22 1.073e-22 -21.970 -21.970 0.001 (0) +H(0) 1.492e-39 + H2 7.462e-40 7.474e-40 -39.127 -39.126 0.001 (0) +O(0) 1.490e-14 + O2 7.420e-15 7.432e-15 -14.130 -14.129 0.001 (0) + O[18O] 2.961e-17 2.966e-17 -16.529 -16.528 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.474 -124.474 0.001 (0) [13C](4) 6.464e-05 H[13C]O3- 5.213e-05 4.770e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) @@ -30228,8 +30106,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.075e-10 1.899e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.075e-10 1.899e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.300e-10 -9.732 -9.886 -0.154 (0) -[14C](-4) 4.648e-33 - [14C]H4 4.648e-33 4.656e-33 -32.333 -32.332 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.837 -134.836 0.001 (0) [14C](4) 2.826e-15 H[14C]O3- 2.282e-15 2.088e-15 -14.642 -14.680 -0.039 (0) [14C]O2 4.752e-16 4.759e-16 -15.323 -15.322 0.001 (0) @@ -30257,23 +30135,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.781 -67.780 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.782 -70.781 0.001 (0) +[18O](0) 2.967e-17 + O[18O] 2.961e-17 2.966e-17 -16.529 -16.528 0.001 (0) + [18O]2 2.954e-20 2.959e-20 -19.530 -19.529 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) -19.11 -21.97 -2.86 [13C]H4 + [13C]H4(g) -121.61 -124.47 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -29.47 -32.33 -2.86 [14C]H4 + [14C]H4(g) -131.98 -134.84 -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) -68.49 -70.78 -2.29 [18O]2 + [18O]2(g) -17.24 -19.53 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30287,14 +30165,14 @@ 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) -17.15 -20.01 -2.86 CH4 + CH4(g) -119.65 -122.51 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.35 -13.50 -3.15 H2 + H2(g) -35.98 -39.13 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.49 -65.38 -2.89 O2 - O[18O](g) -65.19 -68.08 -2.89 O[18O] + O2(g) -11.24 -14.13 -2.89 O2 + O[18O](g) -13.94 -16.83 -2.89 O[18O] Reaction step 11. @@ -30360,6 +30238,7 @@ Calcite 3.06e-03 R(18O) H2O(l) 1.99518e-03 -4.9962 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9962 permil R(13C) CO2(aq) 1.09944e-02 -16.615 permil R(14C) CO2(aq) 4.50186e-13 38.285 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -30369,8 +30248,6 @@ Calcite 3.06e-03 R(18O) CO3-2 1.99518e-03 -4.9962 permil R(13C) CO3-2 1.10742e-02 -9.4827 permil R(14C) CO3-2 4.56739e-13 38.842 pmc - R(13C) CH4(aq) 1.09944e-02 -16.615 permil - R(14C) CH4(aq) 0.00000e+00 0 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11121e-02 -6.0945 permil R(14C) Calcite 4.59870e-13 39.108 pmc @@ -30383,15 +30260,14 @@ 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 -2.2712e-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 -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 -1.6274e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6661e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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) 0 -1000 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -30400,25 +30276,25 @@ 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] 6.467e-05 6.448e-05 [14C] 2.667e-15 2.659e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -0.766 Adjusted to redox equilibrium + pe = 11.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.533e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30430,8 +30306,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.179e-29 - CH4 4.179e-29 4.186e-29 -28.379 -28.378 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.872 -123.871 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -30460,13 +30336,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.105e-16 - H2 2.552e-16 2.557e-16 -15.593 -15.592 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.198 -61.197 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -63.597 -63.596 0.001 (0) -[13C](-4) 4.595e-31 - [13C]H4 4.595e-31 4.602e-31 -30.338 -30.337 0.001 (0) +H(0) 6.836e-40 + H2 3.418e-40 3.424e-40 -39.466 -39.466 0.001 (0) +O(0) 7.101e-14 + O2 3.536e-14 3.542e-14 -13.451 -13.451 0.001 (0) + O[18O] 1.411e-16 1.413e-16 -15.850 -15.850 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.830 -125.830 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.216e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) @@ -30486,7 +30362,7 @@ O(0) 0.000e+00 H[13C][18O]O[18O]- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -40.726 -40.725 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.218 -136.218 0.001 (0) [14C](4) 2.667e-15 H[14C]O3- 2.154e-15 1.971e-15 -14.667 -14.705 -0.039 (0) [14C]O2 4.485e-16 4.492e-16 -15.348 -15.348 0.001 (0) @@ -30514,23 +30390,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -63.597 -63.596 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -66.598 -66.597 0.001 (0) +[18O](0) 1.414e-16 + O[18O] 1.411e-16 1.413e-16 -15.850 -15.850 0.001 (0) + [18O]2 1.408e-19 1.410e-19 -18.851 -18.851 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) -27.48 -30.34 -2.86 [13C]H4 + [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -37.86 -40.72 -2.86 [14C]H4 + [14C]H4(g) -133.36 -136.22 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -64.31 -66.60 -2.29 [18O]2 + [18O]2(g) -16.56 -18.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30544,14 +30420,14 @@ 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) -25.52 -28.38 -2.86 CH4 + CH4(g) -121.01 -123.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -12.44 -15.59 -3.15 H2 + H2(g) -36.32 -39.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.30 -61.20 -2.89 O2 - O[18O](g) -61.00 -63.90 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] Reaction step 12. @@ -30617,6 +30493,7 @@ Calcite 3.56e-03 R(18O) H2O(l) 1.99518e-03 -4.9961 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9961 permil R(13C) CO2(aq) 1.09992e-02 -16.186 permil R(14C) CO2(aq) 4.26251e-13 36.249 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -30626,8 +30503,6 @@ Calcite 3.56e-03 R(18O) CO3-2 1.99518e-03 -4.9961 permil R(13C) CO3-2 1.10790e-02 -9.0509 permil R(14C) CO3-2 4.32456e-13 36.777 pmc - R(13C) CH4(aq) 1.09992e-02 -16.186 permil - R(14C) CH4(aq) 4.26251e-13 36.249 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11169e-02 -5.6612 permil R(14C) Calcite 4.35419e-13 37.029 pmc @@ -30640,15 +30515,14 @@ 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 -2.2323e-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 -1.6616e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6963e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.4409e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -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 @@ -30657,25 +30531,25 @@ 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] 6.470e-05 6.451e-05 [14C] 2.525e-15 2.518e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.866 Adjusted to redox equilibrium + pe = 11.160 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -4.534e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30687,8 +30561,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.614e-20 - CH4 2.614e-20 2.618e-20 -19.583 -19.582 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.789 -123.788 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -30717,13 +30591,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 8.073e-14 - H2 4.037e-14 4.043e-14 -13.394 -13.393 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.596 -65.595 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.995 -67.994 0.001 (0) -[13C](-4) 2.875e-22 - [13C]H4 2.875e-22 2.880e-22 -21.541 -21.541 0.001 (0) +H(0) 7.171e-40 + H2 3.585e-40 3.591e-40 -39.445 -39.445 0.001 (0) +O(0) 6.453e-14 + O2 3.214e-14 3.219e-14 -13.493 -13.492 0.001 (0) + O[18O] 1.282e-16 1.285e-16 -15.892 -15.891 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.747 -125.747 0.001 (0) [13C](4) 6.470e-05 H[13C]O3- 5.218e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001 (0) @@ -30742,8 +30616,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.077e-10 1.901e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.301e-10 -9.731 -9.886 -0.154 (0) -[14C](-4) 1.114e-32 - [14C]H4 1.114e-32 1.116e-32 -31.953 -31.952 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.159 -136.158 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 4.246e-16 4.253e-16 -15.372 -15.371 0.001 (0) @@ -30771,23 +30645,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.995 -67.994 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.996 -70.995 0.001 (0) +[18O](0) 1.285e-16 + O[18O] 1.282e-16 1.285e-16 -15.892 -15.891 0.001 (0) + [18O]2 1.279e-19 1.281e-19 -18.893 -18.892 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) -18.68 -21.54 -2.86 [13C]H4 + [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 + [14C]H4(g) -133.30 -136.16 -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) -68.70 -71.00 -2.29 [18O]2 + [18O]2(g) -16.60 -18.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30801,14 +30675,14 @@ 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) -16.72 -19.58 -2.86 CH4 + CH4(g) -120.93 -123.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.24 -13.39 -3.15 H2 + H2(g) -36.29 -39.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.70 -65.60 -2.89 O2 - O[18O](g) -65.40 -68.30 -2.89 O[18O] + O2(g) -10.60 -13.49 -2.89 O2 + O[18O](g) -13.30 -16.19 -2.89 O[18O] Reaction step 13. @@ -30896,12 +30770,12 @@ 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 -2.2495e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2756e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -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 -1.8009e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6913e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30912,25 +30786,25 @@ 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] 6.472e-05 6.453e-05 [14C] 2.398e-15 2.391e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.546 Adjusted to redox equilibrium + pe = 11.209 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 17 + Electrical balance (eq) = -4.533e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30943,7 +30817,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.876 -126.876 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.183 -124.182 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -30972,13 +30846,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.217 -40.217 0.001 (0) -O(0) 2.257e-12 - O2 1.124e-12 1.126e-12 -11.949 -11.948 0.001 (0) - O[18O] 4.486e-15 4.493e-15 -14.348 -14.347 0.001 (0) +H(0) 5.714e-40 + H2 2.857e-40 2.862e-40 -39.544 -39.543 0.001 (0) +O(0) 1.016e-13 + O2 5.061e-14 5.070e-14 -13.296 -13.295 0.001 (0) + O[18O] 2.020e-16 2.023e-16 -15.695 -15.694 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.835 -128.834 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.142 -126.141 0.001 (0) [13C](4) 6.472e-05 H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -30998,7 +30872,7 @@ O(0) 2.257e-12 H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.269 -139.268 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.576 -136.575 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 4.032e-16 4.039e-16 -15.394 -15.394 0.001 (0) @@ -31026,23 +30900,23 @@ O(0) 2.257e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.495e-15 - O[18O] 4.486e-15 4.493e-15 -14.348 -14.347 0.001 (0) - [18O]2 4.475e-18 4.483e-18 -17.349 -17.348 0.001 (0) +[18O](0) 2.024e-16 + O[18O] 2.020e-16 2.023e-16 -15.695 -15.694 0.001 (0) + [18O]2 2.015e-19 2.018e-19 -18.696 -18.695 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) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -123.28 -126.14 -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) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -136.41 -139.27 -2.86 [14C]H4 + [14C]H4(g) -133.72 -136.58 -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) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.40 -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 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31056,14 +30930,14 @@ O(0) 2.257e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.02 -126.88 -2.86 CH4 + CH4(g) -121.32 -124.18 -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) -37.07 -40.22 -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) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.40 -13.30 -2.89 O2 + O[18O](g) -13.10 -16.00 -2.89 O[18O] Reaction step 14. @@ -31151,12 +31025,12 @@ 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 -2.2523e-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 -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 -1.6948e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.715e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31167,25 +31041,25 @@ 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] 6.475e-05 6.456e-05 [14C] 2.283e-15 2.276e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.547 Adjusted to redox equilibrium + pe = 11.212 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.531e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31198,7 +31072,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.888 -126.887 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.207 -124.206 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -31227,13 +31101,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.220 -40.220 0.001 (0) -O(0) 2.288e-12 - O2 1.139e-12 1.141e-12 -11.943 -11.943 0.001 (0) - O[18O] 4.547e-15 4.554e-15 -14.342 -14.342 0.001 (0) +H(0) 5.636e-40 + H2 2.818e-40 2.823e-40 -39.550 -39.549 0.001 (0) +O(0) 1.045e-13 + O2 5.202e-14 5.211e-14 -13.284 -13.283 0.001 (0) + O[18O] 2.076e-16 2.079e-16 -15.683 -15.682 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.846 -128.846 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.165 -126.165 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.222e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -31253,7 +31127,7 @@ O(0) 2.288e-12 H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.302e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.302 -139.301 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.621 -136.620 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 3.838e-16 3.844e-16 -15.416 -15.415 0.001 (0) @@ -31281,23 +31155,23 @@ O(0) 2.288e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.556e-15 - O[18O] 4.547e-15 4.554e-15 -14.342 -14.342 0.001 (0) - [18O]2 4.536e-18 4.543e-18 -17.343 -17.343 0.001 (0) +[18O](0) 2.080e-16 + O[18O] 2.076e-16 2.079e-16 -15.683 -15.682 0.001 (0) + [18O]2 2.071e-19 2.074e-19 -18.684 -18.683 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) -125.99 -128.85 -2.86 [13C]H4 + [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -136.44 -139.30 -2.86 [14C]H4 + [14C]H4(g) -133.76 -136.62 -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) -15.05 -17.34 -2.29 [18O]2 + [18O]2(g) -16.39 -18.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31311,14 +31185,14 @@ O(0) 2.288e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.03 -126.89 -2.86 CH4 + CH4(g) -121.35 -124.21 -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) -37.07 -40.22 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.05 -11.94 -2.89 O2 - O[18O](g) -11.75 -14.64 -2.89 O[18O] + O2(g) -10.39 -13.28 -2.89 O2 + O[18O](g) -13.09 -15.98 -2.89 O[18O] Reaction step 15. @@ -31406,12 +31280,12 @@ 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 -2.24e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-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 -1.7079e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7228e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31422,25 +31296,25 @@ 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] 6.477e-05 6.458e-05 [14C] 2.178e-15 2.172e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.546 Adjusted to redox equilibrium + pe = 11.197 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.864e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.530e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31453,7 +31327,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.880 -126.880 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.090 -124.089 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -31482,13 +31356,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.218 -40.218 0.001 (0) -O(0) 2.268e-12 - O2 1.130e-12 1.131e-12 -11.947 -11.946 0.001 (0) - O[18O] 4.508e-15 4.515e-15 -14.346 -14.345 0.001 (0) +H(0) 6.030e-40 + H2 3.015e-40 3.020e-40 -39.521 -39.520 0.001 (0) +O(0) 9.127e-14 + O2 4.546e-14 4.553e-14 -13.342 -13.342 0.001 (0) + O[18O] 1.814e-16 1.817e-16 -15.741 -15.741 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.839 -128.838 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.048 -126.047 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 1.099e-05 -4.960 -4.959 0.001 (0) @@ -31508,7 +31382,7 @@ O(0) 2.268e-12 H[13C][18O]O[18O]- 2.079e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.315 -139.314 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.524 -136.524 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 3.662e-16 3.668e-16 -15.436 -15.436 0.001 (0) @@ -31536,23 +31410,23 @@ O(0) 2.268e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.517e-15 - O[18O] 4.508e-15 4.515e-15 -14.346 -14.345 0.001 (0) - [18O]2 4.497e-18 4.504e-18 -17.347 -17.346 0.001 (0) +[18O](0) 1.817e-16 + O[18O] 1.814e-16 1.817e-16 -15.741 -15.741 0.001 (0) + [18O]2 1.809e-19 1.812e-19 -18.742 -18.742 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) -125.98 -128.84 -2.86 [13C]H4 + [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -136.45 -139.31 -2.86 [14C]H4 + [14C]H4(g) -133.66 -136.52 -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) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.45 -18.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31566,14 +31440,14 @@ O(0) 2.268e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.02 -126.88 -2.86 CH4 + CH4(g) -121.23 -124.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.05 -11.95 -2.89 O2 - O[18O](g) -11.75 -14.65 -2.89 O[18O] + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] Reaction step 16. @@ -31661,12 +31535,12 @@ 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 -2.2806e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2269e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.75e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6935e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31677,25 +31551,25 @@ 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] 6.479e-05 6.460e-05 [14C] 2.082e-15 2.076e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.546 Adjusted to redox equilibrium + pe = 11.198 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.864e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.528e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31708,7 +31582,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.881 -126.880 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.092 -124.091 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -31737,13 +31611,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.218 -40.218 0.001 (0) -O(0) 2.269e-12 - O2 1.130e-12 1.132e-12 -11.947 -11.946 0.001 (0) - O[18O] 4.509e-15 4.516e-15 -14.346 -14.345 0.001 (0) +H(0) 6.021e-40 + H2 3.011e-40 3.016e-40 -39.521 -39.521 0.001 (0) +O(0) 9.153e-14 + O2 4.558e-14 4.566e-14 -13.341 -13.340 0.001 (0) + O[18O] 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.839 -128.838 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.050 -126.049 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.225e-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) @@ -31763,7 +31637,7 @@ O(0) 2.269e-12 H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.335 -139.334 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.546 -136.546 0.001 (0) [14C](4) 2.082e-15 H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039 (0) [14C]O2 3.502e-16 3.507e-16 -15.456 -15.455 0.001 (0) @@ -31791,23 +31665,23 @@ O(0) 2.269e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.518e-15 - O[18O] 4.509e-15 4.516e-15 -14.346 -14.345 0.001 (0) - [18O]2 4.498e-18 4.506e-18 -17.347 -17.346 0.001 (0) +[18O](0) 1.823e-16 + O[18O] 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0) + [18O]2 1.814e-19 1.817e-19 -18.741 -18.741 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) -125.98 -128.84 -2.86 [13C]H4 + [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -136.47 -139.33 -2.86 [14C]H4 + [14C]H4(g) -133.69 -136.55 -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) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.45 -18.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31821,14 +31695,14 @@ O(0) 2.269e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.02 -126.88 -2.86 CH4 + CH4(g) -121.23 -124.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.05 -11.95 -2.89 O2 - O[18O](g) -11.75 -14.65 -2.89 O[18O] + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] Reaction step 17. @@ -31916,12 +31790,12 @@ 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 -2.2773e-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 -7.7716e-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 -1.6596e-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 @@ -31932,25 +31806,25 @@ 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] 6.480e-05 6.461e-05 [14C] 1.995e-15 1.989e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.547 Adjusted to redox equilibrium + pe = 11.179 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.528e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31963,7 +31837,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.886 -126.886 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.944 -123.943 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -31992,13 +31866,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.220 -40.219 0.001 (0) -O(0) 2.284e-12 - O2 1.137e-12 1.139e-12 -11.944 -11.943 0.001 (0) - O[18O] 4.538e-15 4.546e-15 -14.343 -14.342 0.001 (0) +H(0) 6.559e-40 + H2 3.280e-40 3.285e-40 -39.484 -39.483 0.001 (0) +O(0) 7.713e-14 + O2 3.841e-14 3.848e-14 -13.416 -13.415 0.001 (0) + O[18O] 1.533e-16 1.535e-16 -15.815 -15.814 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.844 -128.844 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.901 -125.901 0.001 (0) [13C](4) 6.480e-05 H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -32018,7 +31892,7 @@ O(0) 2.284e-12 H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.359 -139.358 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.416 -136.416 0.001 (0) [14C](4) 1.995e-15 H[14C]O3- 1.611e-15 1.474e-15 -14.793 -14.831 -0.039 (0) [14C]O2 3.354e-16 3.360e-16 -15.474 -15.474 0.001 (0) @@ -32046,23 +31920,23 @@ O(0) 2.284e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.547e-15 - O[18O] 4.538e-15 4.546e-15 -14.343 -14.342 0.001 (0) - [18O]2 4.527e-18 4.535e-18 -17.344 -17.343 0.001 (0) +[18O](0) 1.536e-16 + O[18O] 1.533e-16 1.535e-16 -15.815 -15.814 0.001 (0) + [18O]2 1.529e-19 1.532e-19 -18.816 -18.815 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) -125.98 -128.84 -2.86 [13C]H4 + [13C]H4(g) -123.04 -125.90 -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) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -136.50 -139.36 -2.86 [14C]H4 + [14C]H4(g) -133.56 -136.42 -2.86 [14C]H4 [14C]O2(g) -14.00 -15.47 -1.47 [14C]O2 [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] - [18O]2(g) -15.05 -17.34 -2.29 [18O]2 + [18O]2(g) -16.52 -18.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32076,14 +31950,14 @@ O(0) 2.284e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.03 -126.89 -2.86 CH4 + CH4(g) -121.08 -123.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.33 -39.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.05 -11.94 -2.89 O2 - O[18O](g) -11.75 -14.64 -2.89 O[18O] + O2(g) -10.52 -13.41 -2.89 O2 + O[18O](g) -13.22 -16.11 -2.89 O[18O] Reaction step 18. @@ -32171,12 +32045,12 @@ 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 -2.2321e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2659e-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 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 -1.6943e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6276e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32187,25 +32061,25 @@ 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] 6.482e-05 6.463e-05 [14C] 1.915e-15 1.909e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 11.191 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.527e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -32218,7 +32092,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.873 -126.873 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.036 -124.035 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -32247,13 +32121,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) -O(0) 2.250e-12 - O2 1.121e-12 1.122e-12 -11.951 -11.950 0.001 (0) - O[18O] 4.472e-15 4.479e-15 -14.350 -14.349 0.001 (0) +H(0) 6.220e-40 + H2 3.110e-40 3.115e-40 -39.507 -39.507 0.001 (0) +O(0) 8.578e-14 + O2 4.272e-14 4.279e-14 -13.369 -13.369 0.001 (0) + O[18O] 1.705e-16 1.707e-16 -15.768 -15.768 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.831 -128.831 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.994 -125.993 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 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -32273,7 +32147,7 @@ O(0) 2.250e-12 H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.364 -139.363 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.526 -136.526 0.001 (0) [14C](4) 1.915e-15 H[14C]O3- 1.546e-15 1.415e-15 -14.811 -14.849 -0.039 (0) [14C]O2 3.219e-16 3.225e-16 -15.492 -15.492 0.001 (0) @@ -32301,23 +32175,23 @@ O(0) 2.250e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.480e-15 - O[18O] 4.472e-15 4.479e-15 -14.350 -14.349 0.001 (0) - [18O]2 4.461e-18 4.468e-18 -17.351 -17.350 0.001 (0) +[18O](0) 1.708e-16 + O[18O] 1.705e-16 1.707e-16 -15.768 -15.768 0.001 (0) + [18O]2 1.701e-19 1.703e-19 -18.769 -18.769 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) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -123.13 -125.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -136.50 -139.36 -2.86 [14C]H4 + [14C]H4(g) -133.67 -136.53 -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) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.48 -18.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32331,14 +32205,14 @@ O(0) 2.250e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -121.18 -124.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.48 -13.37 -2.89 O2 + O[18O](g) -13.18 -16.07 -2.89 O[18O] Reaction step 19. @@ -32426,12 +32300,12 @@ 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 -2.2747e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2706e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-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 -1.8228e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6815e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32442,25 +32316,25 @@ 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] 6.483e-05 6.464e-05 [14C] 1.840e-15 1.835e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.547 Adjusted to redox equilibrium + pe = 11.207 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.525e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -32473,7 +32347,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.884 -126.884 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.165 -124.164 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -32502,13 +32376,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.219 -40.219 0.001 (0) -O(0) 2.279e-12 - O2 1.135e-12 1.137e-12 -11.945 -11.944 0.001 (0) - O[18O] 4.528e-15 4.535e-15 -14.344 -14.343 0.001 (0) +H(0) 5.773e-40 + H2 2.887e-40 2.891e-40 -39.540 -39.539 0.001 (0) +O(0) 9.955e-14 + O2 4.958e-14 4.966e-14 -13.305 -13.304 0.001 (0) + O[18O] 1.978e-16 1.982e-16 -15.704 -15.703 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.842 -128.841 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.123 -126.122 0.001 (0) [13C](4) 6.483e-05 H[13C]O3- 5.229e-05 4.784e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -32528,7 +32402,7 @@ O(0) 2.279e-12 H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.392 -139.391 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.673 -136.672 0.001 (0) [14C](4) 1.840e-15 H[14C]O3- 1.486e-15 1.360e-15 -14.828 -14.866 -0.039 (0) [14C]O2 3.094e-16 3.100e-16 -15.509 -15.509 0.001 (0) @@ -32556,23 +32430,23 @@ O(0) 2.279e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.537e-15 - O[18O] 4.528e-15 4.535e-15 -14.344 -14.343 0.001 (0) - [18O]2 4.517e-18 4.525e-18 -17.345 -17.344 0.001 (0) +[18O](0) 1.982e-16 + O[18O] 1.978e-16 1.982e-16 -15.704 -15.703 0.001 (0) + [18O]2 1.974e-19 1.977e-19 -18.705 -18.704 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) -125.98 -128.84 -2.86 [13C]H4 + [13C]H4(g) -123.26 -126.12 -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) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -136.53 -139.39 -2.86 [14C]H4 + [14C]H4(g) -133.81 -136.67 -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) -15.05 -17.34 -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] @@ -32586,14 +32460,14 @@ O(0) 2.279e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.02 -126.88 -2.86 CH4 + CH4(g) -121.30 -124.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -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) -9.05 -11.94 -2.89 O2 - O[18O](g) -11.75 -14.64 -2.89 O[18O] + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] Reaction step 20. @@ -32681,12 +32555,12 @@ 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 -2.2761e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2355e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-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 -1.6473e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6407e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32697,25 +32571,25 @@ 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] 6.485e-05 6.466e-05 [14C] 1.772e-15 1.767e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.547 Adjusted to redox equilibrium + pe = 11.154 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.524e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -32728,7 +32602,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.886 -126.886 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.742 -123.742 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -32757,13 +32631,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.220 -40.219 0.001 (0) -O(0) 2.284e-12 - O2 1.137e-12 1.139e-12 -11.944 -11.943 0.001 (0) - O[18O] 4.538e-15 4.545e-15 -14.343 -14.342 0.001 (0) +H(0) 7.365e-40 + H2 3.682e-40 3.688e-40 -39.434 -39.433 0.001 (0) +O(0) 6.118e-14 + O2 3.047e-14 3.052e-14 -13.516 -13.515 0.001 (0) + O[18O] 1.216e-16 1.218e-16 -15.915 -15.914 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.844 -128.843 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.700 -125.699 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.230e-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) @@ -32783,7 +32657,7 @@ O(0) 2.284e-12 H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.411 -139.410 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.267 -136.266 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 2.979e-16 2.984e-16 -15.526 -15.525 0.001 (0) @@ -32811,23 +32685,23 @@ O(0) 2.284e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.547e-15 - O[18O] 4.538e-15 4.545e-15 -14.343 -14.342 0.001 (0) - [18O]2 4.527e-18 4.534e-18 -17.344 -17.343 0.001 (0) +[18O](0) 1.218e-16 + O[18O] 1.216e-16 1.218e-16 -15.915 -15.914 0.001 (0) + [18O]2 1.213e-19 1.215e-19 -18.916 -18.915 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) -125.98 -128.84 -2.86 [13C]H4 + [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -136.55 -139.41 -2.86 [14C]H4 + [14C]H4(g) -133.41 -136.27 -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) -15.05 -17.34 -2.29 [18O]2 + [18O]2(g) -16.63 -18.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32841,14 +32715,14 @@ O(0) 2.284e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.03 -126.89 -2.86 CH4 + CH4(g) -120.88 -123.74 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.28 -39.43 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.05 -11.94 -2.89 O2 - O[18O](g) -11.75 -14.64 -2.89 O[18O] + O2(g) -10.62 -13.52 -2.89 O2 + O[18O](g) -13.32 -16.22 -2.89 O[18O] Reaction step 21. @@ -32936,12 +32810,12 @@ 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 -2.2358e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-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 -1.7937e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7802e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32952,25 +32826,25 @@ 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] 6.486e-05 6.467e-05 [14C] 1.708e-15 1.703e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.548 Adjusted to redox equilibrium + pe = 11.193 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.523e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -32983,7 +32857,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.891 -126.890 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.056 -124.055 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -33012,13 +32886,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.221 -40.220 0.001 (0) -O(0) 2.296e-12 - O2 1.144e-12 1.146e-12 -11.942 -11.941 0.001 (0) - O[18O] 4.564e-15 4.571e-15 -14.341 -14.340 0.001 (0) +H(0) 6.148e-40 + H2 3.074e-40 3.079e-40 -39.512 -39.512 0.001 (0) +O(0) 8.778e-14 + O2 4.372e-14 4.379e-14 -13.359 -13.359 0.001 (0) + O[18O] 1.745e-16 1.747e-16 -15.758 -15.758 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.849 -128.848 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.013 -126.013 0.001 (0) [13C](4) 6.486e-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) @@ -33038,7 +32912,7 @@ O(0) 2.296e-12 H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.431 -139.431 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.596 -136.595 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 2.872e-16 2.877e-16 -15.542 -15.541 0.001 (0) @@ -33066,23 +32940,23 @@ O(0) 2.296e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.573e-15 - O[18O] 4.564e-15 4.571e-15 -14.341 -14.340 0.001 (0) - [18O]2 4.553e-18 4.560e-18 -17.342 -17.341 0.001 (0) +[18O](0) 1.748e-16 + O[18O] 1.745e-16 1.747e-16 -15.758 -15.758 0.001 (0) + [18O]2 1.740e-19 1.743e-19 -18.759 -18.759 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) -125.99 -128.85 -2.86 [13C]H4 + [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -136.57 -139.43 -2.86 [14C]H4 + [14C]H4(g) -133.74 -136.60 -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) -15.05 -17.34 -2.29 [18O]2 + [18O]2(g) -16.47 -18.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33096,14 +32970,14 @@ O(0) 2.296e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.03 -126.89 -2.86 CH4 + CH4(g) -121.20 -124.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.05 -11.94 -2.89 O2 - O[18O](g) -11.75 -14.64 -2.89 O[18O] + O2(g) -10.47 -13.36 -2.89 O2 + O[18O](g) -13.17 -16.06 -2.89 O[18O] Reaction step 22. @@ -33191,12 +33065,12 @@ 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 -2.2873e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2382e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7267e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8472e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33207,25 +33081,25 @@ 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] 6.487e-05 6.468e-05 [14C] 1.649e-15 1.644e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.547 Adjusted to redox equilibrium + pe = 11.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.524e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33238,7 +33112,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.888 -126.887 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.873 -123.872 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -33267,13 +33141,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.220 -40.220 0.001 (0) -O(0) 2.287e-12 - O2 1.139e-12 1.141e-12 -11.943 -11.943 0.001 (0) - O[18O] 4.545e-15 4.553e-15 -14.342 -14.342 0.001 (0) +H(0) 6.830e-40 + H2 3.415e-40 3.421e-40 -39.467 -39.466 0.001 (0) +O(0) 7.113e-14 + O2 3.542e-14 3.548e-14 -13.451 -13.450 0.001 (0) + O[18O] 1.413e-16 1.416e-16 -15.850 -15.849 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.845 -128.844 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.831 -125.830 0.001 (0) [13C](4) 6.487e-05 H[13C]O3- 5.232e-05 4.787e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001 (0) @@ -33293,7 +33167,7 @@ O(0) 2.287e-12 H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.443 -139.442 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.429 -136.428 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 2.772e-16 2.777e-16 -15.557 -15.556 0.001 (0) @@ -33321,23 +33195,23 @@ O(0) 2.287e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.555e-15 - O[18O] 4.545e-15 4.553e-15 -14.342 -14.342 0.001 (0) - [18O]2 4.534e-18 4.542e-18 -17.343 -17.343 0.001 (0) +[18O](0) 1.416e-16 + O[18O] 1.413e-16 1.416e-16 -15.850 -15.849 0.001 (0) + [18O]2 1.410e-19 1.412e-19 -18.851 -18.850 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) -125.98 -128.84 -2.86 [13C]H4 + [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -136.58 -139.44 -2.86 [14C]H4 + [14C]H4(g) -133.57 -136.43 -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) -15.05 -17.34 -2.29 [18O]2 + [18O]2(g) -16.56 -18.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33351,14 +33225,14 @@ O(0) 2.287e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.03 -126.89 -2.86 CH4 + CH4(g) -121.01 -123.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.32 -39.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.05 -11.94 -2.89 O2 - O[18O](g) -11.75 -14.64 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] Reaction step 23. @@ -33446,12 +33320,12 @@ 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 -2.236e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.246e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7859e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7617e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33462,25 +33336,25 @@ 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] 6.488e-05 6.469e-05 [14C] 1.593e-15 1.589e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.547 Adjusted to redox equilibrium + pe = 11.159 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.525e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33493,7 +33367,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.885 -126.884 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.781 -123.780 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -33522,13 +33396,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.220 -40.219 0.001 (0) -O(0) 2.281e-12 - O2 1.136e-12 1.138e-12 -11.945 -11.944 0.001 (0) - O[18O] 4.532e-15 4.540e-15 -14.344 -14.343 0.001 (0) +H(0) 7.203e-40 + H2 3.601e-40 3.607e-40 -39.444 -39.443 0.001 (0) +O(0) 6.397e-14 + O2 3.186e-14 3.191e-14 -13.497 -13.496 0.001 (0) + O[18O] 1.271e-16 1.273e-16 -15.896 -15.895 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.843 -128.842 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.738 -125.738 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 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -33548,7 +33422,7 @@ O(0) 2.281e-12 H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.305e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.456 -139.455 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.351 -136.351 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 2.679e-16 2.684e-16 -15.572 -15.571 0.001 (0) @@ -33576,23 +33450,23 @@ O(0) 2.281e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.541e-15 - O[18O] 4.532e-15 4.540e-15 -14.344 -14.343 0.001 (0) - [18O]2 4.521e-18 4.529e-18 -17.345 -17.344 0.001 (0) +[18O](0) 1.274e-16 + O[18O] 1.271e-16 1.273e-16 -15.896 -15.895 0.001 (0) + [18O]2 1.268e-19 1.270e-19 -18.897 -18.896 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) -125.98 -128.84 -2.86 [13C]H4 + [13C]H4(g) -122.88 -125.74 -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) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -136.59 -139.45 -2.86 [14C]H4 + [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] - [18O]2(g) -15.05 -17.34 -2.29 [18O]2 + [18O]2(g) -16.61 -18.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33606,14 +33480,14 @@ O(0) 2.281e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.02 -126.88 -2.86 CH4 + CH4(g) -120.92 -123.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.29 -39.44 -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) -9.05 -11.94 -2.89 O2 - O[18O](g) -11.75 -14.64 -2.89 O[18O] + O2(g) -10.60 -13.50 -2.89 O2 + O[18O](g) -13.30 -16.20 -2.89 O[18O] Reaction step 24. @@ -33701,12 +33575,12 @@ 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 -2.275e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-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 -1.6328e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6752e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33717,25 +33591,25 @@ 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] 6.489e-05 6.470e-05 [14C] 1.542e-15 1.537e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 11.128 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.527e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33748,7 +33622,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.874 -126.873 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.534 -123.533 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -33777,13 +33651,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) -O(0) 2.251e-12 - O2 1.121e-12 1.123e-12 -11.950 -11.950 0.001 (0) - O[18O] 4.474e-15 4.481e-15 -14.349 -14.349 0.001 (0) +H(0) 8.302e-40 + H2 4.151e-40 4.158e-40 -39.382 -39.381 0.001 (0) +O(0) 4.814e-14 + O2 2.398e-14 2.401e-14 -13.620 -13.620 0.001 (0) + O[18O] 9.567e-17 9.583e-17 -16.019 -16.019 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.831 -128.831 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.491 -125.491 0.001 (0) [13C](4) 6.489e-05 H[13C]O3- 5.234e-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) @@ -33803,7 +33677,7 @@ O(0) 2.251e-12 H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.459 -139.458 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.119 -136.118 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 2.592e-16 2.597e-16 -15.586 -15.586 0.001 (0) @@ -33831,23 +33705,23 @@ O(0) 2.251e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.483e-15 - O[18O] 4.474e-15 4.481e-15 -14.349 -14.349 0.001 (0) - [18O]2 4.463e-18 4.470e-18 -17.350 -17.350 0.001 (0) +[18O](0) 9.586e-17 + O[18O] 9.567e-17 9.583e-17 -16.019 -16.019 0.001 (0) + [18O]2 9.544e-20 9.560e-20 -19.020 -19.020 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) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -136.60 -139.46 -2.86 [14C]H4 + [14C]H4(g) -133.26 -136.12 -2.86 [14C]H4 [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.73 -19.02 -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] @@ -33861,14 +33735,14 @@ O(0) 2.251e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -120.67 -123.53 -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) -37.07 -40.22 -3.15 H2 + H2(g) -36.23 -39.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.73 -13.62 -2.89 O2 + O[18O](g) -13.43 -16.32 -2.89 O[18O] Reaction step 25. @@ -33956,12 +33830,12 @@ 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 -2.2453e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.6597e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7476e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7846e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33972,25 +33846,25 @@ 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] 6.490e-05 6.471e-05 [14C] 1.493e-15 1.489e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 11.103 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.527e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -34003,7 +33877,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.870 -126.869 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.332 -123.331 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -34032,13 +33906,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.216 -40.215 0.001 (0) -O(0) 2.242e-12 - O2 1.116e-12 1.118e-12 -11.952 -11.951 0.001 (0) - O[18O] 4.455e-15 4.462e-15 -14.351 -14.350 0.001 (0) +H(0) 9.329e-40 + H2 4.664e-40 4.672e-40 -39.331 -39.330 0.001 (0) +O(0) 3.813e-14 + O2 1.899e-14 1.902e-14 -13.722 -13.721 0.001 (0) + O[18O] 7.577e-17 7.590e-17 -16.120 -16.120 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.827 -128.827 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.289 -125.288 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.234e-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) @@ -34058,7 +33932,7 @@ O(0) 2.242e-12 H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.469 -139.468 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.930 -135.929 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 2.511e-16 2.515e-16 -15.600 -15.599 0.001 (0) @@ -34086,23 +33960,23 @@ O(0) 2.242e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.464e-15 - O[18O] 4.455e-15 4.462e-15 -14.351 -14.350 0.001 (0) - [18O]2 4.444e-18 4.451e-18 -17.352 -17.352 0.001 (0) +[18O](0) 7.592e-17 + O[18O] 7.577e-17 7.590e-17 -16.120 -16.120 0.001 (0) + [18O]2 7.559e-20 7.571e-20 -19.122 -19.121 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) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -122.43 -125.29 -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) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -136.61 -139.47 -2.86 [14C]H4 + [14C]H4(g) -133.07 -135.93 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.83 -19.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34116,14 +33990,14 @@ O(0) 2.242e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -120.47 -123.33 -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) -37.07 -40.22 -3.15 H2 + H2(g) -36.18 -39.33 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.83 -13.72 -2.89 O2 + O[18O](g) -13.53 -16.42 -2.89 O[18O] Reaction step 26. @@ -34211,12 +34085,12 @@ 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 -2.2766e-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 -5.8842e-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 -1.6575e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34227,25 +34101,25 @@ 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] 6.491e-05 6.472e-05 [14C] 1.448e-15 1.443e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 11.130 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.527e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -34258,7 +34132,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.869 -126.868 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.547 -123.546 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -34287,13 +34161,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.216 -40.215 0.001 (0) -O(0) 2.239e-12 - O2 1.115e-12 1.117e-12 -11.953 -11.952 0.001 (0) - O[18O] 4.449e-15 4.456e-15 -14.352 -14.351 0.001 (0) +H(0) 8.242e-40 + H2 4.121e-40 4.128e-40 -39.385 -39.384 0.001 (0) +O(0) 4.884e-14 + O2 2.433e-14 2.437e-14 -13.614 -13.613 0.001 (0) + O[18O] 9.707e-17 9.723e-17 -16.013 -16.012 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.826 -128.825 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.504 -125.503 0.001 (0) [13C](4) 6.491e-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) @@ -34313,7 +34187,7 @@ O(0) 2.239e-12 H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.481 -139.480 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.159 -136.158 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 2.434e-16 2.438e-16 -15.614 -15.613 0.001 (0) @@ -34341,23 +34215,23 @@ O(0) 2.239e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.457e-15 - O[18O] 4.449e-15 4.456e-15 -14.352 -14.351 0.001 (0) - [18O]2 4.438e-18 4.445e-18 -17.353 -17.352 0.001 (0) +[18O](0) 9.726e-17 + O[18O] 9.707e-17 9.723e-17 -16.013 -16.012 0.001 (0) + [18O]2 9.683e-20 9.699e-20 -19.014 -19.013 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -122.64 -125.50 -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) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -136.62 -139.48 -2.86 [14C]H4 + [14C]H4(g) -133.30 -136.16 -2.86 [14C]H4 [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.72 -19.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34371,14 +34245,14 @@ O(0) 2.239e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -120.69 -123.55 -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) -37.06 -40.21 -3.15 H2 + H2(g) -36.23 -39.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.72 -13.61 -2.89 O2 + O[18O](g) -13.42 -16.31 -2.89 O[18O] Reaction step 27. @@ -34466,12 +34340,12 @@ 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 -2.2393e-09 0 +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 -1.9984e-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 -1.7313e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7617e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34482,25 +34356,25 @@ 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] 6.492e-05 6.473e-05 [14C] 1.405e-15 1.401e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 11.100 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.527e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -34513,7 +34387,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.873 -126.872 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.309 -123.308 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -34542,13 +34416,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) -O(0) 2.249e-12 - O2 1.120e-12 1.122e-12 -11.951 -11.950 0.001 (0) - O[18O] 4.469e-15 4.476e-15 -14.350 -14.349 0.001 (0) +H(0) 9.453e-40 + H2 4.726e-40 4.734e-40 -39.325 -39.325 0.001 (0) +O(0) 3.714e-14 + O2 1.850e-14 1.853e-14 -13.733 -13.732 0.001 (0) + O[18O] 7.380e-17 7.392e-17 -16.132 -16.131 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.830 -128.829 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.266 -125.265 0.001 (0) [13C](4) 6.492e-05 H[13C]O3- 5.236e-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) @@ -34568,7 +34442,7 @@ O(0) 2.249e-12 H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.498 -139.497 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.934 -135.933 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 2.362e-16 2.366e-16 -15.627 -15.626 0.001 (0) @@ -34596,23 +34470,23 @@ O(0) 2.249e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.478e-15 - O[18O] 4.469e-15 4.476e-15 -14.350 -14.349 0.001 (0) - [18O]2 4.458e-18 4.465e-18 -17.351 -17.350 0.001 (0) +[18O](0) 7.395e-17 + O[18O] 7.380e-17 7.392e-17 -16.132 -16.131 0.001 (0) + [18O]2 7.362e-20 7.375e-20 -19.133 -19.132 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -122.41 -125.27 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -136.64 -139.50 -2.86 [14C]H4 + [14C]H4(g) -133.07 -135.93 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.84 -19.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34626,14 +34500,14 @@ O(0) 2.249e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -120.45 -123.31 -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) -37.07 -40.22 -3.15 H2 + H2(g) -36.17 -39.32 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.84 -13.73 -2.89 O2 + O[18O](g) -13.54 -16.43 -2.89 O[18O] Reaction step 28. @@ -34721,12 +34595,12 @@ 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 -2.2657e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6689e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7617e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34737,25 +34611,25 @@ 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] 6.493e-05 6.474e-05 [14C] 1.364e-15 1.360e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 11.069 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.872e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.528e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -34768,7 +34642,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.870 -126.869 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.060 -123.059 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -34797,13 +34671,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.216 -40.215 0.001 (0) -O(0) 2.240e-12 - O2 1.116e-12 1.117e-12 -11.952 -11.952 0.001 (0) - O[18O] 4.452e-15 4.459e-15 -14.351 -14.351 0.001 (0) +H(0) 1.091e-39 + H2 5.454e-40 5.463e-40 -39.263 -39.263 0.001 (0) +O(0) 2.789e-14 + O2 1.389e-14 1.391e-14 -13.857 -13.857 0.001 (0) + O[18O] 5.542e-17 5.552e-17 -16.256 -16.256 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.827 -128.826 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.017 -125.016 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 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -34823,7 +34697,7 @@ O(0) 2.240e-12 H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.507 -139.507 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.698 -135.697 0.001 (0) [14C](4) 1.364e-15 H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039 (0) [14C]O2 2.294e-16 2.298e-16 -15.639 -15.639 0.001 (0) @@ -34851,23 +34725,23 @@ O(0) 2.240e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.460e-15 - O[18O] 4.452e-15 4.459e-15 -14.351 -14.351 0.001 (0) - [18O]2 4.441e-18 4.448e-18 -17.353 -17.352 0.001 (0) +[18O](0) 5.553e-17 + O[18O] 5.542e-17 5.552e-17 -16.256 -16.256 0.001 (0) + [18O]2 5.529e-20 5.538e-20 -19.257 -19.257 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -122.16 -125.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -136.65 -139.51 -2.86 [14C]H4 + [14C]H4(g) -132.84 -135.70 -2.86 [14C]H4 [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.97 -19.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34881,14 +34755,14 @@ O(0) 2.240e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -120.20 -123.06 -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) -37.06 -40.21 -3.15 H2 + H2(g) -36.11 -39.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.96 -13.86 -2.89 O2 + O[18O](g) -13.66 -16.56 -2.89 O[18O] Reaction step 29. @@ -34976,12 +34850,12 @@ 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 -2.2893e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2403e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.7764e-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 -1.7837e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7347e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34992,25 +34866,25 @@ 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] 6.493e-05 6.474e-05 [14C] 1.326e-15 1.323e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.546 Adjusted to redox equilibrium + pe = 11.143 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.527e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35023,7 +34897,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.875 -126.874 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.654 -123.653 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -35052,13 +34926,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-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) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) -O(0) 2.254e-12 - O2 1.122e-12 1.124e-12 -11.950 -11.949 0.001 (0) - O[18O] 4.479e-15 4.486e-15 -14.349 -14.348 0.001 (0) +H(0) 7.749e-40 + H2 3.874e-40 3.881e-40 -39.412 -39.411 0.001 (0) +O(0) 5.527e-14 + O2 2.752e-14 2.757e-14 -13.560 -13.560 0.001 (0) + O[18O] 1.098e-16 1.100e-16 -15.959 -15.959 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.832 -128.831 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.611 -125.610 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.792e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -35078,7 +34952,7 @@ O(0) 2.254e-12 H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.525 -139.524 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.304 -136.303 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 2.234e-16 -15.652 -15.651 0.001 (0) @@ -35106,23 +34980,23 @@ O(0) 2.254e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.488e-15 - O[18O] 4.479e-15 4.486e-15 -14.349 -14.348 0.001 (0) - [18O]2 4.468e-18 4.475e-18 -17.350 -17.349 0.001 (0) +[18O](0) 1.100e-16 + O[18O] 1.098e-16 1.100e-16 -15.959 -15.959 0.001 (0) + [18O]2 1.096e-19 1.097e-19 -18.960 -18.960 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -122.75 -125.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -136.66 -139.52 -2.86 [14C]H4 + [14C]H4(g) -133.44 -136.30 -2.86 [14C]H4 [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.67 -18.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35136,14 +35010,14 @@ O(0) 2.254e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -120.79 -123.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] Reaction step 30. @@ -35231,12 +35105,12 @@ 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 -2.2806e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2908e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-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 -1.6589e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6729e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35247,25 +35121,25 @@ 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] 6.494e-05 6.475e-05 [14C] 1.290e-15 1.287e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 11.089 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.527e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35278,7 +35152,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.867 -126.866 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.219 -123.218 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -35307,13 +35181,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.215 -40.214 0.001 (0) -O(0) 2.233e-12 - O2 1.112e-12 1.114e-12 -11.954 -11.953 0.001 (0) - O[18O] 4.437e-15 4.444e-15 -14.353 -14.352 0.001 (0) +H(0) 9.955e-40 + H2 4.978e-40 4.986e-40 -39.303 -39.302 0.001 (0) +O(0) 3.348e-14 + O2 1.667e-14 1.670e-14 -13.778 -13.777 0.001 (0) + O[18O] 6.654e-17 6.665e-17 -16.177 -16.176 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.824 -128.823 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.176 -125.175 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 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -35333,7 +35207,7 @@ O(0) 2.233e-12 H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.529 -139.528 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.881 -135.880 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 2.170e-16 2.173e-16 -15.664 -15.663 0.001 (0) @@ -35361,23 +35235,23 @@ O(0) 2.233e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.445e-15 - O[18O] 4.437e-15 4.444e-15 -14.353 -14.352 0.001 (0) - [18O]2 4.426e-18 4.433e-18 -17.354 -17.353 0.001 (0) +[18O](0) 6.667e-17 + O[18O] 6.654e-17 6.665e-17 -16.177 -16.176 0.001 (0) + [18O]2 6.638e-20 6.649e-20 -19.178 -19.177 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.96 -128.82 -2.86 [13C]H4 + [13C]H4(g) -122.31 -125.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -136.67 -139.53 -2.86 [14C]H4 + [14C]H4(g) -133.02 -135.88 -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) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -16.89 -19.18 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35391,14 +35265,14 @@ O(0) 2.233e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -120.36 -123.22 -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) -37.06 -40.21 -3.15 H2 + H2(g) -36.15 -39.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -10.88 -13.78 -2.89 O2 + O[18O](g) -13.58 -16.48 -2.89 O[18O] Reaction step 31. @@ -35486,12 +35360,12 @@ 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 -2.2714e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-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 -1.5492e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6267e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35502,25 +35376,25 @@ 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] 6.495e-05 6.476e-05 [14C] 1.256e-15 1.253e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.544 Adjusted to redox equilibrium + pe = 10.875 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.524e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35533,7 +35407,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.858 -126.858 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.513 -121.512 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -35562,13 +35436,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.213 -40.212 0.001 (0) -O(0) 2.212e-12 - O2 1.101e-12 1.103e-12 -11.958 -11.957 0.001 (0) - O[18O] 4.395e-15 4.402e-15 -14.357 -14.356 0.001 (0) +H(0) 2.657e-39 + H2 1.329e-39 1.331e-39 -38.877 -38.876 0.001 (0) +O(0) 4.700e-15 + O2 2.340e-15 2.344e-15 -14.631 -14.630 0.001 (0) + O[18O] 9.339e-18 9.355e-18 -17.030 -17.029 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.815 -128.815 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.470 -123.469 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.238e-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) @@ -35588,7 +35462,7 @@ O(0) 2.212e-12 H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.532 -139.531 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.187 -134.186 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 2.116e-16 -15.675 -15.675 0.001 (0) @@ -35616,23 +35490,23 @@ O(0) 2.212e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.404e-15 - O[18O] 4.395e-15 4.402e-15 -14.357 -14.356 0.001 (0) - [18O]2 4.384e-18 4.392e-18 -17.358 -17.357 0.001 (0) +[18O](0) 9.358e-18 + O[18O] 9.339e-18 9.355e-18 -17.030 -17.029 0.001 (0) + [18O]2 9.317e-21 9.332e-21 -20.031 -20.030 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.95 -128.81 -2.86 [13C]H4 + [13C]H4(g) -120.61 -123.47 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -136.67 -139.53 -2.86 [14C]H4 + [14C]H4(g) -131.33 -134.19 -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) -15.07 -17.36 -2.29 [18O]2 + [18O]2(g) -17.74 -20.03 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35646,14 +35520,14 @@ O(0) 2.212e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.00 -126.86 -2.86 CH4 + CH4(g) -118.65 -121.51 -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) -37.06 -40.21 -3.15 H2 + H2(g) -35.73 -38.88 -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) -9.06 -11.96 -2.89 O2 - O[18O](g) -11.76 -14.66 -2.89 O[18O] + O2(g) -11.74 -14.63 -2.89 O2 + O[18O](g) -14.44 -17.33 -2.89 O[18O] Reaction step 32. @@ -35719,7 +35593,6 @@ Calcite 1.36e-02 R(18O) H2O(l) 1.99519e-03 -4.9933 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9933 permil R(13C) CO2(aq) 1.10433e-02 -12.247 permil R(14C) CO2(aq) 2.06581e-13 17.568 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil @@ -35729,6 +35602,8 @@ Calcite 1.36e-02 R(18O) CO3-2 1.99519e-03 -4.9933 permil R(13C) CO3-2 1.11234e-02 -5.0834 permil R(14C) CO3-2 2.09589e-13 17.824 pmc + R(13C) CH4(aq) 1.10433e-02 -12.247 permil + R(14C) CH4(aq) 2.06581e-13 17.568 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11614e-02 -1.6801 permil R(14C) Calcite 2.11025e-13 17.946 pmc @@ -35741,14 +35616,15 @@ 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 -2.2301e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-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 -1.7504e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6941e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 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 @@ -35757,25 +35633,25 @@ 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] 6.495e-05 6.476e-05 [14C] 1.224e-15 1.220e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.544 Adjusted to redox equilibrium + pe = -1.608 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.524e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35787,8 +35663,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.861 -126.860 0.001 (0) +C(-4) 2.251e-22 + CH4 2.251e-22 2.254e-22 -21.648 -21.647 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -35817,13 +35693,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.214 -40.213 0.001 (0) -O(0) 2.218e-12 - O2 1.104e-12 1.106e-12 -11.957 -11.956 0.001 (0) - O[18O] 4.407e-15 4.415e-15 -14.356 -14.355 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.818 -128.817 0.001 (0) +H(0) 2.459e-14 + H2 1.230e-14 1.232e-14 -13.910 -13.910 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.563 -64.563 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.962 -66.962 0.001 (0) +[13C](-4) 2.485e-24 + [13C]H4 2.485e-24 2.490e-24 -23.605 -23.604 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 1.102e-05 -4.959 -4.958 0.001 (0) @@ -35842,8 +35718,8 @@ O(0) 2.218e-12 H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.546 -139.545 0.001 (0) +[14C](-4) 4.649e-35 + [14C]H4 4.649e-35 4.657e-35 -34.333 -34.332 0.001 (0) [14C](4) 1.224e-15 H[14C]O3- 9.885e-16 9.045e-16 -15.005 -15.044 -0.039 (0) [14C]O2 2.058e-16 2.061e-16 -15.687 -15.686 0.001 (0) @@ -35871,23 +35747,23 @@ O(0) 2.218e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.416e-15 - O[18O] 4.407e-15 4.415e-15 -14.356 -14.355 0.001 (0) - [18O]2 4.397e-18 4.404e-18 -17.357 -17.356 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.962 -66.962 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.963 -69.963 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.96 -128.82 -2.86 [13C]H4 + [13C]H4(g) -20.74 -23.60 -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) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -136.69 -139.55 -2.86 [14C]H4 + [14C]H4(g) -31.47 -34.33 -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) -15.07 -17.36 -2.29 [18O]2 + [18O]2(g) -67.67 -69.96 -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] @@ -35901,14 +35777,14 @@ O(0) 2.218e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.00 -126.86 -2.86 CH4 + CH4(g) -18.79 -21.65 -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) -37.06 -40.21 -3.15 H2 + H2(g) -10.76 -13.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.96 -2.89 O2 - O[18O](g) -11.76 -14.66 -2.89 O[18O] + O2(g) -61.67 -64.56 -2.89 O2 + O[18O](g) -64.37 -67.26 -2.89 O[18O] Reaction step 33. @@ -35974,7 +35850,6 @@ Calcite 1.41e-02 R(18O) H2O(l) 1.99519e-03 -4.9932 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9932 permil R(13C) CO2(aq) 1.10443e-02 -12.154 permil R(14C) CO2(aq) 2.01392e-13 17.127 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil @@ -35984,6 +35859,8 @@ Calcite 1.41e-02 R(18O) CO3-2 1.99519e-03 -4.9932 permil R(13C) CO3-2 1.11244e-02 -4.9896 permil R(14C) CO3-2 2.04324e-13 17.376 pmc + R(13C) CH4(aq) 1.10443e-02 -12.154 permil + R(14C) CH4(aq) 2.01392e-13 17.127 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11625e-02 -1.586 permil R(14C) Calcite 2.05724e-13 17.495 pmc @@ -35996,14 +35873,15 @@ 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 -2.2548e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-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 -1.7762e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-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 @@ -36012,25 +35890,25 @@ 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] 6.496e-05 6.477e-05 [14C] 1.193e-15 1.190e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.544 Adjusted to redox equilibrium + pe = -1.781 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.872e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.525e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -36042,8 +35920,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.861 -126.861 0.001 (0) +C(-4) 5.508e-21 + CH4 5.508e-21 5.517e-21 -20.259 -20.258 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -36072,13 +35950,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.214 -40.213 0.001 (0) -O(0) 2.219e-12 - O2 1.105e-12 1.107e-12 -11.957 -11.956 0.001 (0) - O[18O] 4.410e-15 4.417e-15 -14.356 -14.355 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.818 -128.818 0.001 (0) +H(0) 5.470e-14 + H2 2.735e-14 2.739e-14 -13.563 -13.562 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.258 -65.257 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.657 -67.656 0.001 (0) +[13C](-4) 6.083e-23 + [13C]H4 6.083e-23 6.093e-23 -22.216 -22.215 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.239e-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) @@ -36097,8 +35975,8 @@ O(0) 2.219e-12 H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.557 -139.557 0.001 (0) +[14C](-4) 1.109e-33 + [14C]H4 1.109e-33 1.111e-33 -32.955 -32.954 0.001 (0) [14C](4) 1.193e-15 H[14C]O3- 9.637e-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) @@ -36126,23 +36004,23 @@ O(0) 2.219e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.419e-15 - O[18O] 4.410e-15 4.417e-15 -14.356 -14.355 0.001 (0) - [18O]2 4.400e-18 4.407e-18 -17.357 -17.356 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.657 -67.656 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.658 -70.657 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.96 -128.82 -2.86 [13C]H4 + [13C]H4(g) -19.36 -22.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -136.70 -139.56 -2.86 [14C]H4 + [14C]H4(g) -30.09 -32.95 -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) -15.07 -17.36 -2.29 [18O]2 + [18O]2(g) -68.37 -70.66 -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] @@ -36156,14 +36034,14 @@ O(0) 2.219e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.00 -126.86 -2.86 CH4 + CH4(g) -17.40 -20.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.06 -40.21 -3.15 H2 + H2(g) -10.41 -13.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.96 -2.89 O2 - O[18O](g) -11.76 -14.66 -2.89 O[18O] + O2(g) -62.36 -65.26 -2.89 O2 + O[18O](g) -65.06 -67.96 -2.89 O[18O] Reaction step 34. @@ -36251,12 +36129,12 @@ 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 -2.2811e-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 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.79e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5917e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36267,25 +36145,25 @@ 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] 6.497e-05 6.478e-05 [14C] 1.164e-15 1.160e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.544 Adjusted to redox equilibrium + pe = 10.986 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.524e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -36298,7 +36176,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.866 -126.866 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.402 -122.401 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -36327,13 +36205,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.215 -40.214 0.001 (0) -O(0) 2.231e-12 - O2 1.111e-12 1.113e-12 -11.954 -11.953 0.001 (0) - O[18O] 4.434e-15 4.442e-15 -14.353 -14.352 0.001 (0) +H(0) 1.593e-39 + H2 7.965e-40 7.978e-40 -39.099 -39.098 0.001 (0) +O(0) 1.308e-14 + O2 6.513e-15 6.524e-15 -14.186 -14.186 0.001 (0) + O[18O] 2.599e-17 2.603e-17 -16.585 -16.585 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.823 -128.822 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.359 -124.358 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 -4.958 -4.958 0.001 (0) @@ -36353,7 +36231,7 @@ O(0) 2.231e-12 H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.573 -139.572 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.109 -135.108 0.001 (0) [14C](4) 1.164e-15 H[14C]O3- 9.401e-16 8.602e-16 -15.027 -15.065 -0.039 (0) [14C]O2 1.957e-16 1.960e-16 -15.708 -15.708 0.001 (0) @@ -36381,23 +36259,23 @@ O(0) 2.231e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.443e-15 - O[18O] 4.434e-15 4.442e-15 -14.353 -14.352 0.001 (0) - [18O]2 4.424e-18 4.431e-18 -17.354 -17.354 0.001 (0) +[18O](0) 2.604e-17 + O[18O] 2.599e-17 2.603e-17 -16.585 -16.585 0.001 (0) + [18O]2 2.593e-20 2.597e-20 -19.586 -19.586 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) -125.96 -128.82 -2.86 [13C]H4 + [13C]H4(g) -121.50 -124.36 -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) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -136.71 -139.57 -2.86 [14C]H4 + [14C]H4(g) -132.25 -135.11 -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) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -17.30 -19.59 -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] @@ -36411,14 +36289,14 @@ O(0) 2.231e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -119.54 -122.40 -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) -37.06 -40.21 -3.15 H2 + H2(g) -35.95 -39.10 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -11.29 -14.19 -2.89 O2 + O[18O](g) -13.99 -16.89 -2.89 O[18O] Reaction step 35. @@ -36506,12 +36384,12 @@ 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 -2.2782e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2273e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6516e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6502e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36522,25 +36400,25 @@ 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] 6.497e-05 6.478e-05 [14C] 1.136e-15 1.133e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 11.031 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.525e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -36553,7 +36431,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.872 -126.871 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.758 -122.757 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -36582,13 +36460,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.216 -40.216 0.001 (0) -O(0) 2.246e-12 - O2 1.118e-12 1.120e-12 -11.951 -11.951 0.001 (0) - O[18O] 4.463e-15 4.470e-15 -14.350 -14.350 0.001 (0) +H(0) 1.298e-39 + H2 6.490e-40 6.501e-40 -39.188 -39.187 0.001 (0) +O(0) 1.970e-14 + O2 9.809e-15 9.825e-15 -14.008 -14.008 0.001 (0) + O[18O] 3.914e-17 3.921e-17 -16.407 -16.407 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.829 -128.828 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.715 -124.714 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -36608,7 +36486,7 @@ O(0) 2.246e-12 H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.589 -139.588 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.475 -135.474 0.001 (0) [14C](4) 1.136e-15 H[14C]O3- 9.176e-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) @@ -36636,23 +36514,23 @@ O(0) 2.246e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.471e-15 - O[18O] 4.463e-15 4.470e-15 -14.350 -14.350 0.001 (0) - [18O]2 4.452e-18 4.459e-18 -17.351 -17.351 0.001 (0) +[18O](0) 3.922e-17 + O[18O] 3.914e-17 3.921e-17 -16.407 -16.407 0.001 (0) + [18O]2 3.905e-20 3.911e-20 -19.408 -19.408 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -121.85 -124.71 -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) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -136.73 -139.59 -2.86 [14C]H4 + [14C]H4(g) -132.61 -135.47 -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) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -17.12 -19.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36666,14 +36544,14 @@ O(0) 2.246e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -119.90 -122.76 -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) -37.07 -40.22 -3.15 H2 + H2(g) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -11.12 -14.01 -2.89 O2 + O[18O](g) -13.82 -16.71 -2.89 O[18O] Reaction step 36. @@ -36761,12 +36639,12 @@ 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 -2.2451e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.255e-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 -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 -1.7789e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8409e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36777,25 +36655,25 @@ 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] 6.498e-05 6.479e-05 [14C] 1.109e-15 1.106e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 10.942 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.526e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -36808,7 +36686,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.870 -126.870 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.043 -122.043 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -36837,13 +36715,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.216 -40.215 0.001 (0) -O(0) 2.242e-12 - O2 1.117e-12 1.118e-12 -11.952 -11.951 0.001 (0) - O[18O] 4.456e-15 4.463e-15 -14.351 -14.350 0.001 (0) +H(0) 1.958e-39 + H2 9.791e-40 9.807e-40 -39.009 -39.008 0.001 (0) +O(0) 8.653e-15 + O2 4.309e-15 4.317e-15 -14.366 -14.365 0.001 (0) + O[18O] 1.720e-17 1.722e-17 -16.765 -16.764 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.827 -128.826 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.000 -123.999 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 -4.958 -4.958 0.001 (0) @@ -36863,7 +36741,7 @@ O(0) 2.242e-12 H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.598 -139.597 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.771 -134.770 0.001 (0) [14C](4) 1.109e-15 H[14C]O3- 8.961e-16 8.200e-16 -15.048 -15.086 -0.039 (0) [14C]O2 1.866e-16 1.869e-16 -15.729 -15.728 0.001 (0) @@ -36891,23 +36769,23 @@ O(0) 2.242e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.465e-15 - O[18O] 4.456e-15 4.463e-15 -14.351 -14.350 0.001 (0) - [18O]2 4.445e-18 4.452e-18 -17.352 -17.351 0.001 (0) +[18O](0) 1.723e-17 + O[18O] 1.720e-17 1.722e-17 -16.765 -16.764 0.001 (0) + [18O]2 1.715e-20 1.718e-20 -19.766 -19.765 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) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -121.14 -124.00 -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) -19.62 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -131.91 -134.77 -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) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -17.47 -19.76 -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] @@ -36921,14 +36799,14 @@ O(0) 2.242e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -119.18 -122.04 -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) -37.07 -40.22 -3.15 H2 + H2(g) -35.86 -39.01 -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) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -11.47 -14.36 -2.89 O2 + O[18O](g) -14.17 -17.06 -2.89 O[18O] Reaction step 37. @@ -36994,7 +36872,6 @@ Calcite 1.61e-02 R(18O) H2O(l) 1.99519e-03 -4.9926 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9926 permil R(13C) CO2(aq) 1.10480e-02 -11.824 permil R(14C) CO2(aq) 1.83003e-13 15.563 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil @@ -37004,6 +36881,8 @@ Calcite 1.61e-02 R(18O) CO3-2 1.99519e-03 -4.9926 permil R(13C) CO3-2 1.11281e-02 -4.657 permil R(14C) CO3-2 1.85667e-13 15.79 pmc + R(13C) CH4(aq) 1.10480e-02 -11.824 permil + R(14C) CH4(aq) 1.83003e-13 15.563 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11662e-02 -1.2523 permil R(14C) Calcite 1.86940e-13 15.898 pmc @@ -37016,14 +36895,15 @@ 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 -2.2832e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-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 -1.7402e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7446e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -37032,25 +36912,25 @@ 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] 6.498e-05 6.479e-05 [14C] 1.084e-15 1.081e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.544 Adjusted to redox equilibrium + pe = -1.858 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.546e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -37062,8 +36942,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.859 -126.858 0.001 (0) +C(-4) 2.237e-20 + CH4 2.237e-20 2.241e-20 -19.650 -19.650 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -37092,13 +36972,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.213 -40.212 0.001 (0) -O(0) 2.212e-12 - O2 1.102e-12 1.103e-12 -11.958 -11.957 0.001 (0) - O[18O] 4.396e-15 4.403e-15 -14.357 -14.356 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.815 -128.815 0.001 (0) +H(0) 7.765e-14 + H2 3.883e-14 3.889e-14 -13.411 -13.410 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.562 -65.561 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.961 -67.960 0.001 (0) +[13C](-4) 2.471e-22 + [13C]H4 2.471e-22 2.476e-22 -21.607 -21.606 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 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -37117,8 +36997,8 @@ O(0) 2.212e-12 H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.596 -139.595 0.001 (0) +[14C](-4) 4.094e-33 + [14C]H4 4.094e-33 4.101e-33 -32.388 -32.387 0.001 (0) [14C](4) 1.084e-15 H[14C]O3- 8.757e-16 8.012e-16 -15.058 -15.096 -0.039 (0) [14C]O2 1.823e-16 1.826e-16 -15.739 -15.739 0.001 (0) @@ -37146,23 +37026,23 @@ O(0) 2.212e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.405e-15 - O[18O] 4.396e-15 4.403e-15 -14.357 -14.356 0.001 (0) - [18O]2 4.385e-18 4.392e-18 -17.358 -17.357 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.961 -67.960 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.962 -70.961 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.95 -128.81 -2.86 [13C]H4 + [13C]H4(g) -18.75 -21.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.63 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -29.53 -32.39 -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) -15.07 -17.36 -2.29 [18O]2 + [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] @@ -37176,14 +37056,14 @@ O(0) 2.212e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.00 -126.86 -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) -37.06 -40.21 -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) -9.06 -11.96 -2.89 O2 - O[18O](g) -11.76 -14.66 -2.89 O[18O] + O2(g) -62.67 -65.56 -2.89 O2 + O[18O](g) -65.37 -68.26 -2.89 O[18O] Reaction step 38. @@ -37249,7 +37129,6 @@ Calcite 1.66e-02 R(18O) H2O(l) 1.99519e-03 -4.9925 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9925 permil R(13C) CO2(aq) 1.10488e-02 -11.75 permil R(14C) CO2(aq) 1.78919e-13 15.216 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil @@ -37259,6 +37138,8 @@ Calcite 1.66e-02 R(18O) CO3-2 1.99519e-03 -4.9925 permil R(13C) CO3-2 1.11290e-02 -4.5832 permil R(14C) CO3-2 1.81524e-13 15.437 pmc + R(13C) CH4(aq) 1.10488e-02 -11.75 permil + R(14C) CH4(aq) 1.78919e-13 15.216 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11670e-02 -1.1782 permil R(14C) Calcite 1.82768e-13 15.543 pmc @@ -37271,14 +37152,15 @@ 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 -2.2899e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-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 -1.7946e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6489e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1435e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -37287,25 +37169,25 @@ 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] 6.499e-05 6.480e-05 [14C] 1.060e-15 1.057e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = -1.786 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.546e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -37317,8 +37199,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.873 -126.872 0.001 (0) +C(-4) 5.943e-21 + CH4 5.943e-21 5.953e-21 -20.226 -20.225 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -37347,13 +37229,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.216 -40.216 0.001 (0) -O(0) 2.248e-12 - O2 1.120e-12 1.121e-12 -11.951 -11.950 0.001 (0) - O[18O] 4.467e-15 4.475e-15 -14.350 -14.349 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.829 -128.829 0.001 (0) +H(0) 5.575e-14 + H2 2.787e-14 2.792e-14 -13.555 -13.554 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.274 -65.274 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.673 -67.673 0.001 (0) +[13C](-4) 6.567e-23 + [13C]H4 6.567e-23 6.577e-23 -22.183 -22.182 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.241e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -37372,8 +37254,8 @@ O(0) 2.248e-12 H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.620 -139.619 0.001 (0) +[14C](-4) 1.063e-33 + [14C]H4 1.063e-33 1.065e-33 -32.973 -32.973 0.001 (0) [14C](4) 1.060e-15 H[14C]O3- 8.561e-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) @@ -37401,23 +37283,23 @@ O(0) 2.248e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.476e-15 - O[18O] 4.467e-15 4.475e-15 -14.350 -14.349 0.001 (0) - [18O]2 4.457e-18 4.464e-18 -17.351 -17.350 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.673 -67.673 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.674 -70.674 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -19.32 -22.18 -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) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -136.76 -139.62 -2.86 [14C]H4 + [14C]H4(g) -30.11 -32.97 -2.86 [14C]H4 [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -68.38 -70.67 -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] @@ -37431,14 +37313,14 @@ O(0) 2.248e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -17.37 -20.23 -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) -37.07 -40.22 -3.15 H2 + H2(g) -10.40 -13.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -62.38 -65.27 -2.89 O2 + O[18O](g) -65.08 -67.97 -2.89 O[18O] Reaction step 39. @@ -37526,12 +37408,12 @@ 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 -2.27e-09 0 +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 -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 -1.75e-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 @@ -37542,25 +37424,25 @@ 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] 6.499e-05 6.480e-05 [14C] 1.037e-15 1.034e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.546 Adjusted to redox equilibrium + pe = 10.881 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.548e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -37573,7 +37455,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.880 -126.880 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.561 -121.560 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -37602,13 +37484,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.218 -40.218 0.001 (0) -O(0) 2.268e-12 - O2 1.129e-12 1.131e-12 -11.947 -11.946 0.001 (0) - O[18O] 4.506e-15 4.514e-15 -14.346 -14.345 0.001 (0) +H(0) 2.585e-39 + H2 1.292e-39 1.295e-39 -38.889 -38.888 0.001 (0) +O(0) 4.966e-15 + O2 2.473e-15 2.477e-15 -14.607 -14.606 0.001 (0) + O[18O] 9.869e-18 9.885e-18 -17.006 -17.005 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.837 -128.836 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.518 -123.517 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 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -37628,7 +37510,7 @@ O(0) 2.268e-12 H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.637 -139.636 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.318 -134.317 0.001 (0) [14C](4) 1.037e-15 H[14C]O3- 8.375e-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) @@ -37656,23 +37538,23 @@ O(0) 2.268e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.515e-15 - O[18O] 4.506e-15 4.514e-15 -14.346 -14.345 0.001 (0) - [18O]2 4.496e-18 4.503e-18 -17.347 -17.346 0.001 (0) +[18O](0) 9.889e-18 + O[18O] 9.869e-18 9.885e-18 -17.006 -17.005 0.001 (0) + [18O]2 9.845e-21 9.862e-21 -20.007 -20.006 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 + [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) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -136.78 -139.64 -2.86 [14C]H4 + [14C]H4(g) -131.46 -134.32 -2.86 [14C]H4 [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -17.72 -20.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37686,14 +37568,14 @@ O(0) 2.268e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.02 -126.88 -2.86 CH4 + CH4(g) -118.70 -121.56 -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) -37.07 -40.22 -3.15 H2 + H2(g) -35.74 -38.89 -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) -9.05 -11.95 -2.89 O2 - O[18O](g) -11.75 -14.65 -2.89 O[18O] + O2(g) -11.71 -14.61 -2.89 O2 + O[18O](g) -14.41 -17.31 -2.89 O[18O] Reaction step 40. @@ -37781,12 +37663,12 @@ 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 -2.2571e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7721e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37797,25 +37679,25 @@ 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] 6.500e-05 6.481e-05 [14C] 1.015e-15 1.012e-15 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.545 Adjusted to redox equilibrium + pe = 8.966 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.548e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -37828,7 +37710,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.873 -126.872 0.001 (0) + CH4 0.000e+00 0.000e+00 -106.241 -106.240 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -37857,13 +37739,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) -O(0) 2.249e-12 - O2 1.120e-12 1.122e-12 -11.951 -11.950 0.001 (0) - O[18O] 4.468e-15 4.476e-15 -14.350 -14.349 0.001 (0) +H(0) 1.748e-35 + H2 8.739e-36 8.753e-36 -35.059 -35.058 0.001 (0) +O(0) 1.086e-22 + O2 5.410e-23 5.419e-23 -22.267 -22.266 0.001 (0) + O[18O] 2.159e-25 2.162e-25 -24.666 -24.665 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.830 -128.829 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -108.198 -108.197 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -37883,7 +37765,7 @@ O(0) 2.249e-12 H[13C][18O]O[18O]- 2.087e-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 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.639 -139.638 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -119.007 -119.007 0.001 (0) [14C](4) 1.015e-15 H[14C]O3- 8.196e-16 7.499e-16 -15.086 -15.125 -0.039 (0) [14C]O2 1.706e-16 1.709e-16 -15.768 -15.767 0.001 (0) @@ -37911,23 +37793,23 @@ O(0) 2.249e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.477e-15 - O[18O] 4.468e-15 4.476e-15 -14.350 -14.349 0.001 (0) - [18O]2 4.458e-18 4.465e-18 -17.351 -17.350 0.001 (0) +[18O](0) 2.163e-25 + O[18O] 2.159e-25 2.162e-25 -24.666 -24.665 0.001 (0) + [18O]2 2.154e-28 2.157e-28 -27.667 -27.666 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -105.34 -108.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -136.78 -139.64 -2.86 [14C]H4 + [14C]H4(g) -116.15 -119.01 -2.86 [14C]H4 [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -25.38 -27.67 -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] @@ -37941,14 +37823,14 @@ O(0) 2.249e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.01 -126.87 -2.86 CH4 + CH4(g) -103.38 -106.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -31.91 -35.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -19.37 -22.27 -2.89 O2 + O[18O](g) -22.07 -24.97 -2.89 O[18O] Reaction step 41. @@ -38014,7 +37896,6 @@ Calcite 1.81e-02 R(18O) H2O(l) 1.99519e-03 -4.9921 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil - R(18O) O2(aq) 1.99519e-03 -4.9921 permil R(13C) CO2(aq) 1.10511e-02 -11.549 permil R(14C) CO2(aq) 1.67692e-13 14.261 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil @@ -38024,6 +37905,8 @@ Calcite 1.81e-02 R(18O) CO3-2 1.99519e-03 -4.9921 permil R(13C) CO3-2 1.11312e-02 -4.3801 permil R(14C) CO3-2 1.70133e-13 14.468 pmc + R(13C) CH4(aq) 1.10511e-02 -11.549 permil + R(14C) CH4(aq) 1.67692e-13 14.261 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11693e-02 -0.97441 permil R(14C) Calcite 1.71299e-13 14.568 pmc @@ -38036,14 +37919,15 @@ 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 -2.25e-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 -8.6597e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8359e-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 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -38052,25 +37936,25 @@ 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] 6.500e-05 6.481e-05 [14C] 9.934e-16 9.905e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.546 Adjusted to redox equilibrium + pe = -1.435 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.546e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38082,8 +37966,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.878 -126.877 0.001 (0) +C(-4) 9.391e-24 + CH4 9.391e-24 9.406e-24 -23.027 -23.027 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -38112,13 +37996,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.218 -40.217 0.001 (0) -O(0) 2.262e-12 - O2 1.126e-12 1.128e-12 -11.948 -11.948 0.001 (0) - O[18O] 4.494e-15 4.502e-15 -14.347 -14.347 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.834 -128.834 0.001 (0) +H(0) 1.111e-14 + H2 5.557e-15 5.567e-15 -14.255 -14.254 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.874 -63.873 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.273 -66.272 0.001 (0) +[13C](-4) 1.038e-25 + [13C]H4 1.038e-25 1.040e-25 -24.984 -24.983 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.242e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -38137,8 +38021,8 @@ O(0) 2.262e-12 H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.653 -139.653 0.001 (0) +[14C](-4) 1.575e-36 + [14C]H4 1.575e-36 1.577e-36 -35.803 -35.802 0.001 (0) [14C](4) 9.934e-16 H[14C]O3- 8.024e-16 7.342e-16 -15.096 -15.134 -0.039 (0) [14C]O2 1.670e-16 1.673e-16 -15.777 -15.776 0.001 (0) @@ -38166,23 +38050,23 @@ O(0) 2.262e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.503e-15 - O[18O] 4.494e-15 4.502e-15 -14.347 -14.347 0.001 (0) - [18O]2 4.483e-18 4.491e-18 -17.348 -17.348 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.273 -66.272 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.274 -69.273 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 + [13C]H4(g) -22.12 -24.98 -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) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -136.79 -139.65 -2.86 [14C]H4 + [14C]H4(g) -32.94 -35.80 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -15.06 -17.35 -2.29 [18O]2 + [18O]2(g) -66.98 -69.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38196,14 +38080,14 @@ O(0) 2.262e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.02 -126.88 -2.86 CH4 + CH4(g) -20.17 -23.03 -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) -37.07 -40.22 -3.15 H2 + H2(g) -11.10 -14.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.06 -11.95 -2.89 O2 - O[18O](g) -11.76 -14.65 -2.89 O[18O] + O2(g) -60.98 -63.87 -2.89 O2 + O[18O](g) -63.68 -66.57 -2.89 O[18O] Reaction step 42. @@ -38291,12 +38175,12 @@ 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 -2.2501e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2398e-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 -1.719e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5774e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38307,25 +38191,25 @@ 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] 6.500e-05 6.481e-05 [14C] 9.731e-16 9.702e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.548 Adjusted to redox equilibrium + pe = 11.059 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.546e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38338,7 +38222,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.896 -126.895 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.986 -122.985 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -38367,13 +38251,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.222 -40.222 0.001 (0) -O(0) 2.309e-12 - O2 1.150e-12 1.152e-12 -11.939 -11.939 0.001 (0) - O[18O] 4.588e-15 4.596e-15 -14.338 -14.338 0.001 (0) +H(0) 1.138e-39 + H2 5.691e-40 5.700e-40 -39.245 -39.244 0.001 (0) +O(0) 2.561e-14 + O2 1.276e-14 1.278e-14 -13.894 -13.894 0.001 (0) + O[18O] 5.090e-17 5.099e-17 -16.293 -16.293 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.852 -128.852 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.943 -124.942 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 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -38393,7 +38277,7 @@ O(0) 2.309e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.680 -139.680 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.771 -135.770 0.001 (0) [14C](4) 9.731e-16 H[14C]O3- 7.860e-16 7.192e-16 -15.105 -15.143 -0.039 (0) [14C]O2 1.636e-16 1.639e-16 -15.786 -15.785 0.001 (0) @@ -38421,23 +38305,23 @@ O(0) 2.309e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.597e-15 - O[18O] 4.588e-15 4.596e-15 -14.338 -14.338 0.001 (0) - [18O]2 4.577e-18 4.585e-18 -17.339 -17.339 0.001 (0) +[18O](0) 5.100e-17 + O[18O] 5.090e-17 5.099e-17 -16.293 -16.293 0.001 (0) + [18O]2 5.078e-20 5.086e-20 -19.294 -19.294 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.99 -128.85 -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) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -136.82 -139.68 -2.86 [14C]H4 + [14C]H4(g) -132.91 -135.77 -2.86 [14C]H4 [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -15.05 -17.34 -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) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38451,14 +38335,14 @@ O(0) 2.309e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.04 -126.90 -2.86 CH4 + 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) -37.07 -40.22 -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) -9.05 -11.94 -2.89 O2 - O[18O](g) -11.75 -14.64 -2.89 O[18O] + O2(g) -11.00 -13.89 -2.89 O2 + O[18O](g) -13.70 -16.59 -2.89 O[18O] Reaction step 43. @@ -38546,12 +38430,12 @@ 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 -2.258e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7689e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7548e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38562,25 +38446,25 @@ 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] 6.501e-05 6.482e-05 [14C] 9.535e-16 9.508e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.549 Adjusted to redox equilibrium + pe = 11.056 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.546e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38593,7 +38477,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.906 -126.906 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.960 -122.959 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -38622,13 +38506,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.225 -40.224 0.001 (0) -O(0) 2.337e-12 - O2 1.164e-12 1.166e-12 -11.934 -11.933 0.001 (0) - O[18O] 4.644e-15 4.652e-15 -14.333 -14.332 0.001 (0) +H(0) 1.156e-39 + H2 5.778e-40 5.787e-40 -39.238 -39.238 0.001 (0) +O(0) 2.485e-14 + O2 1.238e-14 1.240e-14 -13.907 -13.907 0.001 (0) + O[18O] 4.938e-17 4.947e-17 -16.306 -16.306 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.863 -128.862 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.916 -124.916 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -38648,7 +38532,7 @@ O(0) 2.337e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.700 -139.699 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.753 -135.752 0.001 (0) [14C](4) 9.535e-16 H[14C]O3- 7.702e-16 7.047e-16 -15.113 -15.152 -0.039 (0) [14C]O2 1.603e-16 1.606e-16 -15.795 -15.794 0.001 (0) @@ -38676,23 +38560,23 @@ O(0) 2.337e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.654e-15 - O[18O] 4.644e-15 4.652e-15 -14.333 -14.332 0.001 (0) - [18O]2 4.633e-18 4.641e-18 -17.334 -17.333 0.001 (0) +[18O](0) 4.948e-17 + O[18O] 4.938e-17 4.947e-17 -16.306 -16.306 0.001 (0) + [18O]2 4.927e-20 4.935e-20 -19.307 -19.307 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.00 -128.86 -2.86 [13C]H4 + [13C]H4(g) -122.06 -124.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -136.84 -139.70 -2.86 [14C]H4 + [14C]H4(g) -132.89 -135.75 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -2.29 [18O]2 + [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] @@ -38706,14 +38590,14 @@ O(0) 2.337e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.05 -126.91 -2.86 CH4 + CH4(g) -120.10 -122.96 -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) -37.07 -40.22 -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) -9.04 -11.93 -2.89 O2 - O[18O](g) -11.74 -14.63 -2.89 O[18O] + O2(g) -11.01 -13.91 -2.89 O2 + O[18O](g) -13.71 -16.61 -2.89 O[18O] Reaction step 44. @@ -38801,12 +38685,12 @@ 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 -2.2741e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2501e-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 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 -1.7172e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8313e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38817,25 +38701,25 @@ 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] 6.501e-05 6.482e-05 [14C] 9.348e-16 9.321e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.550 Adjusted to redox equilibrium + pe = 11.102 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.545e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38848,7 +38732,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.914 -126.913 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.327 -123.326 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -38877,13 +38761,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.227 -40.226 0.001 (0) -O(0) 2.358e-12 - O2 1.174e-12 1.176e-12 -11.930 -11.929 0.001 (0) - O[18O] 4.686e-15 4.694e-15 -14.329 -14.328 0.001 (0) +H(0) 9.353e-40 + H2 4.676e-40 4.684e-40 -39.330 -39.329 0.001 (0) +O(0) 3.794e-14 + O2 1.889e-14 1.892e-14 -13.724 -13.723 0.001 (0) + O[18O] 7.539e-17 7.551e-17 -16.123 -16.122 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.871 -128.870 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.284 -125.283 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.243e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -38903,7 +38787,7 @@ O(0) 2.358e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.716 -139.715 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.129 -136.128 0.001 (0) [14C](4) 9.348e-16 H[14C]O3- 7.550e-16 6.909e-16 -15.122 -15.161 -0.039 (0) [14C]O2 1.572e-16 1.574e-16 -15.804 -15.803 0.001 (0) @@ -38931,23 +38815,23 @@ O(0) 2.358e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.696e-15 - O[18O] 4.686e-15 4.694e-15 -14.329 -14.328 0.001 (0) - [18O]2 4.675e-18 4.683e-18 -17.330 -17.330 0.001 (0) +[18O](0) 7.554e-17 + O[18O] 7.539e-17 7.551e-17 -16.123 -16.122 0.001 (0) + [18O]2 7.521e-20 7.533e-20 -19.124 -19.123 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 + [13C]H4(g) -122.42 -125.28 -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) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -136.86 -139.72 -2.86 [14C]H4 + [14C]H4(g) -133.27 -136.13 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -2.29 [18O]2 + [18O]2(g) -16.83 -19.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38961,14 +38845,14 @@ O(0) 2.358e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.05 -126.91 -2.86 CH4 + CH4(g) -120.47 -123.33 -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) -37.08 -40.23 -3.15 H2 + H2(g) -36.18 -39.33 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.04 -11.93 -2.89 O2 - O[18O](g) -11.74 -14.63 -2.89 O[18O] + O2(g) -10.83 -13.72 -2.89 O2 + O[18O](g) -13.53 -16.42 -2.89 O[18O] Reaction step 45. @@ -39056,12 +38940,12 @@ 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 -2.2337e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2369e-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 -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 -1.7213e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7619e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39072,25 +38956,25 @@ 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] 6.501e-05 6.482e-05 [14C] 9.167e-16 9.141e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.551 Adjusted to redox equilibrium + pe = 11.133 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.547e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -39103,7 +38987,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.916 -126.916 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.578 -123.577 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -39132,13 +39016,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.227 -40.227 0.001 (0) -O(0) 2.364e-12 - O2 1.177e-12 1.179e-12 -11.929 -11.928 0.001 (0) - O[18O] 4.698e-15 4.706e-15 -14.328 -14.327 0.001 (0) +H(0) 8.096e-40 + H2 4.048e-40 4.055e-40 -39.393 -39.392 0.001 (0) +O(0) 5.062e-14 + O2 2.521e-14 2.525e-14 -13.598 -13.598 0.001 (0) + O[18O] 1.006e-16 1.008e-16 -15.997 -15.997 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.873 -128.872 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.534 -125.534 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 1.103e-05 -4.958 -4.957 0.001 (0) @@ -39158,7 +39042,7 @@ O(0) 2.364e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.727 -139.726 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.388 -136.387 0.001 (0) [14C](4) 9.167e-16 H[14C]O3- 7.405e-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) @@ -39186,23 +39070,23 @@ O(0) 2.364e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.708e-15 - O[18O] 4.698e-15 4.706e-15 -14.328 -14.327 0.001 (0) - [18O]2 4.687e-18 4.695e-18 -17.329 -17.328 0.001 (0) +[18O](0) 1.008e-16 + O[18O] 1.006e-16 1.008e-16 -15.997 -15.997 0.001 (0) + [18O]2 1.004e-19 1.005e-19 -18.998 -18.998 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 + [13C]H4(g) -122.67 -125.53 -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) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -136.87 -139.73 -2.86 [14C]H4 + [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -2.29 [18O]2 + [18O]2(g) -16.71 -19.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39216,14 +39100,14 @@ O(0) 2.364e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.06 -126.92 -2.86 CH4 + CH4(g) -120.72 -123.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.08 -40.23 -3.15 H2 + H2(g) -36.24 -39.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.04 -11.93 -2.89 O2 - O[18O](g) -11.74 -14.63 -2.89 O[18O] + O2(g) -10.71 -13.60 -2.89 O2 + O[18O](g) -13.41 -16.30 -2.89 O[18O] Reaction step 46. @@ -39311,12 +39195,12 @@ 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 -2.2355e-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 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7411e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7089e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39327,25 +39211,25 @@ 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] 6.502e-05 6.483e-05 [14C] 8.994e-16 8.968e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.550 Adjusted to redox equilibrium + pe = 11.091 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.549e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -39358,7 +39242,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.913 -126.913 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.238 -123.237 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -39387,13 +39271,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.227 -40.226 0.001 (0) -O(0) 2.356e-12 - O2 1.173e-12 1.175e-12 -11.931 -11.930 0.001 (0) - O[18O] 4.681e-15 4.689e-15 -14.330 -14.329 0.001 (0) +H(0) 9.845e-40 + H2 4.922e-40 4.931e-40 -39.308 -39.307 0.001 (0) +O(0) 3.424e-14 + O2 1.705e-14 1.708e-14 -13.768 -13.768 0.001 (0) + O[18O] 6.804e-17 6.815e-17 -16.167 -16.167 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.870 -128.869 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.195 -125.194 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 -4.957 0.001 (0) @@ -39413,7 +39297,7 @@ O(0) 2.356e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.732 -139.731 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.057 -136.056 0.001 (0) [14C](4) 8.994e-16 H[14C]O3- 7.264e-16 6.647e-16 -15.139 -15.177 -0.039 (0) [14C]O2 1.512e-16 1.515e-16 -15.820 -15.820 0.001 (0) @@ -39441,23 +39325,23 @@ O(0) 2.356e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.691e-15 - O[18O] 4.681e-15 4.689e-15 -14.330 -14.329 0.001 (0) - [18O]2 4.670e-18 4.678e-18 -17.331 -17.330 0.001 (0) +[18O](0) 6.817e-17 + O[18O] 6.804e-17 6.815e-17 -16.167 -16.167 0.001 (0) + [18O]2 6.787e-20 6.799e-20 -19.168 -19.168 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 + [13C]H4(g) -122.33 -125.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -136.87 -139.73 -2.86 [14C]H4 + [14C]H4(g) -133.20 -136.06 -2.86 [14C]H4 [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -2.29 [18O]2 + [18O]2(g) -16.88 -19.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39471,14 +39355,14 @@ O(0) 2.356e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.05 -126.91 -2.86 CH4 + CH4(g) -120.38 -123.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.08 -40.23 -3.15 H2 + H2(g) -36.16 -39.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.04 -11.93 -2.89 O2 - O[18O](g) -11.74 -14.63 -2.89 O[18O] + O2(g) -10.88 -13.77 -2.89 O2 + O[18O](g) -13.58 -16.47 -2.89 O[18O] Reaction step 47. @@ -39566,12 +39450,12 @@ 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 -2.2169e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2399e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-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 -1.7519e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5767e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39582,25 +39466,25 @@ 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] 6.502e-05 6.483e-05 [14C] 8.827e-16 8.801e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.550 Adjusted to redox equilibrium + pe = 11.026 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.548e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -39613,7 +39497,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.911 -126.910 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.722 -122.721 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -39642,13 +39526,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.226 -40.225 0.001 (0) -O(0) 2.348e-12 - O2 1.170e-12 1.171e-12 -11.932 -11.931 0.001 (0) - O[18O] 4.667e-15 4.675e-15 -14.331 -14.330 0.001 (0) +H(0) 1.325e-39 + H2 6.627e-40 6.637e-40 -39.179 -39.178 0.001 (0) +O(0) 1.889e-14 + O2 9.408e-15 9.424e-15 -14.026 -14.026 0.001 (0) + O[18O] 3.754e-17 3.761e-17 -16.425 -16.425 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.867 -128.866 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.678 -124.677 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 -4.957 0.001 (0) @@ -39668,7 +39552,7 @@ O(0) 2.348e-12 H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.737 -139.737 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.548 -135.548 0.001 (0) [14C](4) 8.827e-16 H[14C]O3- 7.129e-16 6.523e-16 -15.147 -15.186 -0.039 (0) [14C]O2 1.484e-16 1.487e-16 -15.829 -15.828 0.001 (0) @@ -39696,23 +39580,23 @@ O(0) 2.348e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.676e-15 - O[18O] 4.667e-15 4.675e-15 -14.331 -14.330 0.001 (0) - [18O]2 4.656e-18 4.663e-18 -17.332 -17.331 0.001 (0) +[18O](0) 3.762e-17 + O[18O] 3.754e-17 3.761e-17 -16.425 -16.425 0.001 (0) + [18O]2 3.745e-20 3.751e-20 -19.427 -19.426 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 + [13C]H4(g) -121.82 -124.68 -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) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -136.88 -139.74 -2.86 [14C]H4 + [14C]H4(g) -132.69 -135.55 -2.86 [14C]H4 [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -2.29 [18O]2 + [18O]2(g) -17.14 -19.43 -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] @@ -39726,14 +39610,14 @@ O(0) 2.348e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.05 -126.91 -2.86 CH4 + CH4(g) -119.86 -122.72 -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) -37.08 -40.23 -3.15 H2 + H2(g) -36.03 -39.18 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.04 -11.93 -2.89 O2 - O[18O](g) -11.74 -14.63 -2.89 O[18O] + O2(g) -11.13 -14.03 -2.89 O2 + O[18O](g) -13.83 -16.73 -2.89 O[18O] Reaction step 48. @@ -39821,12 +39705,12 @@ 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 -2.2414e-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 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.724e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8154e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39837,25 +39721,25 @@ 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] 6.502e-05 6.483e-05 [14C] 8.666e-16 8.640e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.550 Adjusted to redox equilibrium + pe = 10.921 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.545e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -39868,7 +39752,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.907 -126.906 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.882 -121.881 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -39897,13 +39781,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.225 -40.224 0.001 (0) -O(0) 2.337e-12 - O2 1.164e-12 1.166e-12 -11.934 -11.933 0.001 (0) - O[18O] 4.645e-15 4.653e-15 -14.333 -14.332 0.001 (0) +H(0) 2.149e-39 + H2 1.075e-39 1.076e-39 -38.969 -38.968 0.001 (0) +O(0) 7.184e-15 + O2 3.578e-15 3.584e-15 -14.446 -14.446 0.001 (0) + O[18O] 1.428e-17 1.430e-17 -16.845 -16.845 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.863 -128.862 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.838 -123.838 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-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) @@ -39923,7 +39807,7 @@ O(0) 2.337e-12 H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.308e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.741 -139.741 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.717 -134.716 0.001 (0) [14C](4) 8.666e-16 H[14C]O3- 6.999e-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) @@ -39951,23 +39835,23 @@ O(0) 2.337e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.654e-15 - O[18O] 4.645e-15 4.653e-15 -14.333 -14.332 0.001 (0) - [18O]2 4.634e-18 4.641e-18 -17.334 -17.333 0.001 (0) +[18O](0) 1.431e-17 + O[18O] 1.428e-17 1.430e-17 -16.845 -16.845 0.001 (0) + [18O]2 1.424e-20 1.427e-20 -19.846 -19.846 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.00 -128.86 -2.86 [13C]H4 + [13C]H4(g) -120.98 -123.84 -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) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -136.88 -139.74 -2.86 [14C]H4 + [14C]H4(g) -131.86 -134.72 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -2.29 [18O]2 + [18O]2(g) -17.56 -19.85 -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] @@ -39981,14 +39865,14 @@ O(0) 2.337e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.05 -126.91 -2.86 CH4 + CH4(g) -119.02 -121.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.07 -40.22 -3.15 H2 + H2(g) -35.82 -38.97 -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) -9.04 -11.93 -2.89 O2 - O[18O](g) -11.74 -14.63 -2.89 O[18O] + O2(g) -11.55 -14.45 -2.89 O2 + O[18O](g) -14.25 -17.15 -2.89 O[18O] Reaction step 49. @@ -40054,7 +39938,6 @@ Calcite 2.21e-02 R(18O) H2O(l) 1.99519e-03 -4.9909 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9909 permil R(13C) CO2(aq) 1.10559e-02 -11.117 permil R(14C) CO2(aq) 1.43654e-13 12.217 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -40064,6 +39947,8 @@ Calcite 2.21e-02 R(18O) CO3-2 1.99519e-03 -4.9909 permil R(13C) CO3-2 1.11361e-02 -3.9452 permil R(14C) CO3-2 1.45745e-13 12.394 pmc + R(13C) CH4(aq) 1.10559e-02 -11.117 permil + R(14C) CH4(aq) 1.43654e-13 12.217 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11742e-02 -0.53805 permil R(14C) Calcite 1.46744e-13 12.479 pmc @@ -40076,14 +39961,15 @@ 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 -2.2754e-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 -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 -1.7076e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8143e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -40092,25 +39978,25 @@ 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] 6.503e-05 6.484e-05 [14C] 8.510e-16 8.485e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.551 Adjusted to redox equilibrium + pe = -1.711 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.550e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -40122,8 +40008,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.921 -126.920 0.001 (0) +C(-4) 1.504e-21 + CH4 1.504e-21 1.506e-21 -20.823 -20.822 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -40152,13 +40038,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.228 -40.228 0.001 (0) -O(0) 2.375e-12 - O2 1.183e-12 1.185e-12 -11.927 -11.926 0.001 (0) - O[18O] 4.721e-15 4.728e-15 -14.326 -14.325 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.877 -128.876 0.001 (0) +H(0) 3.954e-14 + H2 1.977e-14 1.980e-14 -13.704 -13.703 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.976 -64.975 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.375 -67.374 0.001 (0) +[13C](-4) 1.663e-23 + [13C]H4 1.663e-23 1.666e-23 -22.779 -22.778 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 -4.957 0.001 (0) @@ -40177,8 +40063,8 @@ O(0) 2.375e-12 H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.763 -139.763 0.001 (0) +[14C](-4) 2.161e-34 + [14C]H4 2.161e-34 2.164e-34 -33.665 -33.665 0.001 (0) [14C](4) 8.510e-16 H[14C]O3- 6.874e-16 6.290e-16 -15.163 -15.201 -0.039 (0) [14C]O2 1.431e-16 1.433e-16 -15.844 -15.844 0.001 (0) @@ -40206,23 +40092,23 @@ O(0) 2.375e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.730e-15 - O[18O] 4.721e-15 4.728e-15 -14.326 -14.325 0.001 (0) - [18O]2 4.709e-18 4.717e-18 -17.327 -17.326 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.375 -67.374 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.376 -70.375 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.02 -128.88 -2.86 [13C]H4 + [13C]H4(g) -19.92 -22.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -136.90 -139.76 -2.86 [14C]H4 + [14C]H4(g) -30.80 -33.66 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -2.29 [18O]2 + [18O]2(g) -68.08 -70.38 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40236,14 +40122,14 @@ O(0) 2.375e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.06 -126.92 -2.86 CH4 + CH4(g) -17.96 -20.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.08 -40.23 -3.15 H2 + H2(g) -10.55 -13.70 -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) -9.03 -11.93 -2.89 O2 - O[18O](g) -11.73 -14.63 -2.89 O[18O] + O2(g) -62.08 -64.98 -2.89 O2 + O[18O](g) -64.78 -67.68 -2.89 O[18O] Reaction step 50. @@ -40309,7 +40195,6 @@ Calcite 2.26e-02 R(18O) H2O(l) 1.99519e-03 -4.9908 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9908 permil R(13C) CO2(aq) 1.10564e-02 -11.071 permil R(14C) CO2(aq) 1.41125e-13 12.002 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -40319,6 +40204,8 @@ Calcite 2.26e-02 R(18O) CO3-2 1.99519e-03 -4.9908 permil R(13C) CO3-2 1.11366e-02 -3.8995 permil R(14C) CO3-2 1.43179e-13 12.176 pmc + R(13C) CH4(aq) 1.10564e-02 -11.071 permil + R(14C) CH4(aq) 1.41125e-13 12.002 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11747e-02 -0.49214 permil R(14C) Calcite 1.44161e-13 12.26 pmc @@ -40331,14 +40218,15 @@ 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 -2.2586e-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 -2.5535e-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 -1.6248e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7004e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.8834e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-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 @@ -40347,25 +40235,25 @@ 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] 6.503e-05 6.484e-05 [14C] 8.360e-16 8.336e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.551 Adjusted to redox equilibrium + pe = -1.951 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.551e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -40377,8 +40265,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.915 -126.914 0.001 (0) +C(-4) 1.263e-19 + CH4 1.263e-19 1.265e-19 -18.899 -18.898 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -40407,13 +40295,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.227 -40.226 0.001 (0) -O(0) 2.360e-12 - O2 1.175e-12 1.177e-12 -11.930 -11.929 0.001 (0) - O[18O] 4.690e-15 4.698e-15 -14.329 -14.328 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.871 -128.871 0.001 (0) +H(0) 1.197e-13 + H2 5.984e-14 5.994e-14 -13.223 -13.222 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.938 -65.937 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.337 -68.336 0.001 (0) +[13C](-4) 1.396e-21 + [13C]H4 1.396e-21 1.398e-21 -20.855 -20.854 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 -4.957 0.001 (0) @@ -40432,8 +40320,8 @@ O(0) 2.360e-12 H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.765 -139.765 0.001 (0) +[14C](-4) 1.782e-32 + [14C]H4 1.782e-32 1.785e-32 -31.749 -31.748 0.001 (0) [14C](4) 8.360e-16 H[14C]O3- 6.753e-16 6.179e-16 -15.171 -15.209 -0.039 (0) [14C]O2 1.406e-16 1.408e-16 -15.852 -15.851 0.001 (0) @@ -40461,23 +40349,23 @@ O(0) 2.360e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.699e-15 - O[18O] 4.690e-15 4.698e-15 -14.329 -14.328 0.001 (0) - [18O]2 4.679e-18 4.687e-18 -17.330 -17.329 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.337 -68.336 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.338 -71.337 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 + [13C]H4(g) -17.99 -20.85 -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) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -136.90 -139.76 -2.86 [14C]H4 + [14C]H4(g) -28.89 -31.75 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -2.29 [18O]2 + [18O]2(g) -69.05 -71.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40491,14 +40379,14 @@ O(0) 2.360e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.05 -126.91 -2.86 CH4 + CH4(g) -16.04 -18.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.08 -40.23 -3.15 H2 + H2(g) -10.07 -13.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.04 -11.93 -2.89 O2 - O[18O](g) -11.74 -14.63 -2.89 O[18O] + O2(g) -63.04 -65.94 -2.89 O2 + O[18O](g) -65.74 -68.64 -2.89 O[18O] Reaction step 51. @@ -40564,7 +40452,6 @@ Calcite 2.31e-02 R(18O) H2O(l) 1.99519e-03 -4.9907 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9907 permil R(13C) CO2(aq) 1.10569e-02 -11.028 permil R(14C) CO2(aq) 1.38684e-13 11.794 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -40574,6 +40461,8 @@ Calcite 2.31e-02 R(18O) CO3-2 1.99519e-03 -4.9907 permil R(13C) CO3-2 1.11371e-02 -3.8553 permil R(14C) CO3-2 1.40703e-13 11.966 pmc + R(13C) CH4(aq) 1.10569e-02 -11.028 permil + R(14C) CH4(aq) 1.38684e-13 11.794 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11752e-02 -0.44782 permil R(14C) Calcite 1.41667e-13 12.048 pmc @@ -40586,14 +40475,15 @@ 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 -2.2548e-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 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 -1.8116e-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 13C CH4(aq)/CO2(aq) 1 -1.2212e-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 @@ -40602,25 +40492,25 @@ 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] 6.503e-05 6.484e-05 [14C] 8.216e-16 8.192e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.551 Adjusted to redox equilibrium + pe = -1.830 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.552e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -40632,8 +40522,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.920 -126.920 0.001 (0) +C(-4) 1.348e-20 + CH4 1.348e-20 1.351e-20 -19.870 -19.869 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -40662,13 +40552,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.228 -40.228 0.001 (0) -O(0) 2.375e-12 - O2 1.183e-12 1.185e-12 -11.927 -11.926 0.001 (0) - O[18O] 4.719e-15 4.727e-15 -14.326 -14.325 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.877 -128.876 0.001 (0) +H(0) 6.842e-14 + H2 3.421e-14 3.427e-14 -13.466 -13.465 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.452 -65.451 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.851 -67.850 0.001 (0) +[13C](-4) 1.491e-22 + [13C]H4 1.491e-22 1.493e-22 -21.827 -21.826 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 -4.957 0.001 (0) @@ -40687,8 +40577,8 @@ O(0) 2.375e-12 H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.778 -139.778 0.001 (0) +[14C](-4) 1.870e-33 + [14C]H4 1.870e-33 1.873e-33 -32.728 -32.727 0.001 (0) [14C](4) 8.216e-16 H[14C]O3- 6.636e-16 6.072e-16 -15.178 -15.217 -0.039 (0) [14C]O2 1.381e-16 1.384e-16 -15.860 -15.859 0.001 (0) @@ -40716,23 +40606,23 @@ O(0) 2.375e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.728e-15 - O[18O] 4.719e-15 4.727e-15 -14.326 -14.325 0.001 (0) - [18O]2 4.708e-18 4.715e-18 -17.327 -17.326 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.851 -67.850 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.852 -70.852 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.02 -128.88 -2.86 [13C]H4 + [13C]H4(g) -18.97 -21.83 -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) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -136.92 -139.78 -2.86 [14C]H4 + [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] - [18O]2(g) -15.04 -17.33 -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] @@ -40746,14 +40636,14 @@ O(0) 2.375e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.06 -126.92 -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) -37.08 -40.23 -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) -9.03 -11.93 -2.89 O2 - O[18O](g) -11.73 -14.63 -2.89 O[18O] + O2(g) -62.56 -65.45 -2.89 O2 + O[18O](g) -65.26 -68.15 -2.89 O[18O] Reaction step 52. @@ -40819,7 +40709,6 @@ Calcite 2.36e-02 R(18O) H2O(l) 1.99519e-03 -4.9905 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9905 permil R(13C) CO2(aq) 1.10574e-02 -10.985 permil R(14C) CO2(aq) 1.36326e-13 11.593 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -40829,6 +40718,8 @@ Calcite 2.36e-02 R(18O) CO3-2 1.99519e-03 -4.9905 permil R(13C) CO3-2 1.11376e-02 -3.8126 permil R(14C) CO3-2 1.38310e-13 11.762 pmc + R(13C) CH4(aq) 1.10574e-02 -10.985 permil + R(14C) CH4(aq) 1.36326e-13 11.593 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11757e-02 -0.405 permil R(14C) Calcite 1.39258e-13 11.843 pmc @@ -40841,14 +40732,15 @@ 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 -2.2645e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7215e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7145e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 4.885e-12 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 @@ -40857,25 +40749,25 @@ 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] 6.504e-05 6.485e-05 [14C] 8.076e-16 8.053e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.553 Adjusted to redox equilibrium + pe = -1.788 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.553e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -40887,8 +40779,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.936 -126.935 0.001 (0) +C(-4) 6.227e-21 + CH4 6.227e-21 6.237e-21 -20.206 -20.205 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -40917,13 +40809,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.232 -40.232 0.001 (0) -O(0) 2.417e-12 - O2 1.204e-12 1.206e-12 -11.919 -11.919 0.001 (0) - O[18O] 4.803e-15 4.811e-15 -14.318 -14.318 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.892 -128.891 0.001 (0) +H(0) 5.640e-14 + H2 2.820e-14 2.825e-14 -13.550 -13.549 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.284 -65.284 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.683 -67.683 0.001 (0) +[13C](-4) 6.885e-23 + [13C]H4 6.885e-23 6.896e-23 -22.162 -22.161 0.001 (0) [13C](4) 6.504e-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 -4.957 0.001 (0) @@ -40942,8 +40834,8 @@ O(0) 2.417e-12 H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.801 -139.800 0.001 (0) +[14C](-4) 8.488e-34 + [14C]H4 8.488e-34 8.502e-34 -33.071 -33.070 0.001 (0) [14C](4) 8.076e-16 H[14C]O3- 6.523e-16 5.969e-16 -15.186 -15.224 -0.039 (0) [14C]O2 1.358e-16 1.360e-16 -15.867 -15.866 0.001 (0) @@ -40971,23 +40863,23 @@ O(0) 2.417e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.813e-15 - O[18O] 4.803e-15 4.811e-15 -14.318 -14.318 0.001 (0) - [18O]2 4.792e-18 4.800e-18 -17.319 -17.319 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.683 -67.683 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.684 -70.684 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) -126.03 -128.89 -2.86 [13C]H4 + [13C]H4(g) -19.30 -22.16 -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 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -136.94 -139.80 -2.86 [14C]H4 + [14C]H4(g) -30.21 -33.07 -2.86 [14C]H4 [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -15.03 -17.32 -2.29 [18O]2 + [18O]2(g) -68.39 -70.68 -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] @@ -41001,14 +40893,14 @@ O(0) 2.417e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.07 -126.93 -2.86 CH4 + CH4(g) -17.35 -20.21 -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) -37.08 -40.23 -3.15 H2 + H2(g) -10.40 -13.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.03 -11.92 -2.89 O2 - O[18O](g) -11.73 -14.62 -2.89 O[18O] + O2(g) -62.39 -65.28 -2.89 O2 + O[18O](g) -65.09 -67.98 -2.89 O[18O] Reaction step 53. @@ -41074,7 +40966,6 @@ Calcite 2.41e-02 R(18O) H2O(l) 1.99519e-03 -4.9904 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9904 permil R(13C) CO2(aq) 1.10578e-02 -10.944 permil R(14C) CO2(aq) 1.34046e-13 11.4 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -41084,6 +40975,8 @@ Calcite 2.41e-02 R(18O) CO3-2 1.99519e-03 -4.9904 permil R(13C) CO3-2 1.11380e-02 -3.7714 permil R(14C) CO3-2 1.35998e-13 11.566 pmc + R(13C) CH4(aq) 1.10578e-02 -10.944 permil + R(14C) CH4(aq) 1.34046e-13 11.4 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11761e-02 -0.36361 permil R(14C) Calcite 1.36930e-13 11.645 pmc @@ -41096,14 +40989,15 @@ 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 -2.2906e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-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 -1.7689e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7556e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -41112,25 +41006,25 @@ 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] 6.504e-05 6.485e-05 [14C] 7.941e-16 7.918e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.553 Adjusted to redox equilibrium + pe = -1.852 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.552e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -41142,8 +41036,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.938 -126.937 0.001 (0) +C(-4) 2.004e-20 + CH4 2.004e-20 2.007e-20 -19.698 -19.697 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -41172,13 +41066,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.233 -40.232 0.001 (0) -O(0) 2.422e-12 - O2 1.206e-12 1.208e-12 -11.919 -11.918 0.001 (0) - O[18O] 4.814e-15 4.822e-15 -14.317 -14.317 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.894 -128.893 0.001 (0) +H(0) 7.554e-14 + H2 3.777e-14 3.783e-14 -13.423 -13.422 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.538 -65.538 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.937 -67.937 0.001 (0) +[13C](-4) 2.216e-22 + [13C]H4 2.216e-22 2.220e-22 -21.654 -21.654 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 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41197,8 +41091,8 @@ O(0) 2.422e-12 H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.810 -139.810 0.001 (0) +[14C](-4) 2.686e-33 + [14C]H4 2.686e-33 2.691e-33 -32.571 -32.570 0.001 (0) [14C](4) 7.941e-16 H[14C]O3- 6.414e-16 5.869e-16 -15.193 -15.231 -0.039 (0) [14C]O2 1.335e-16 1.337e-16 -15.874 -15.874 0.001 (0) @@ -41226,23 +41120,23 @@ O(0) 2.422e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.824e-15 - O[18O] 4.814e-15 4.822e-15 -14.317 -14.317 0.001 (0) - [18O]2 4.802e-18 4.810e-18 -17.319 -17.318 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.937 -67.937 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.938 -70.938 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.03 -128.89 -2.86 [13C]H4 + [13C]H4(g) -18.79 -21.65 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -136.95 -139.81 -2.86 [14C]H4 + [14C]H4(g) -29.71 -32.57 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -15.03 -17.32 -2.29 [18O]2 + [18O]2(g) -68.65 -70.94 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41256,14 +41150,14 @@ O(0) 2.422e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.08 -126.94 -2.86 CH4 + CH4(g) -16.84 -19.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.08 -40.23 -3.15 H2 + H2(g) -10.27 -13.42 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.03 -11.92 -2.89 O2 - O[18O](g) -11.73 -14.62 -2.89 O[18O] + O2(g) -62.65 -65.54 -2.89 O2 + O[18O](g) -65.35 -68.24 -2.89 O[18O] Reaction step 54. @@ -41329,7 +41223,6 @@ Calcite 2.46e-02 R(18O) H2O(l) 1.99519e-03 -4.9903 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9903 permil R(13C) CO2(aq) 1.10583e-02 -10.905 permil R(14C) CO2(aq) 1.31842e-13 11.212 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -41339,6 +41232,8 @@ Calcite 2.46e-02 R(18O) CO3-2 1.99519e-03 -4.9903 permil R(13C) CO3-2 1.11385e-02 -3.7315 permil R(14C) CO3-2 1.33761e-13 11.375 pmc + R(13C) CH4(aq) 1.10583e-02 -10.905 permil + R(14C) CH4(aq) 1.31842e-13 11.212 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11766e-02 -0.32359 permil R(14C) Calcite 1.34678e-13 11.453 pmc @@ -41351,14 +41246,15 @@ Calcite 2.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-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 -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 -1.813e-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 13C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2427e-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 @@ -41367,25 +41263,25 @@ 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] 6.504e-05 6.485e-05 [14C] 7.811e-16 7.788e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.555 Adjusted to redox equilibrium + pe = -1.838 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.864e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.553e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -41397,8 +41293,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.949 -126.948 0.001 (0) +C(-4) 1.548e-20 + CH4 1.548e-20 1.550e-20 -19.810 -19.810 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -41427,13 +41323,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.236 -40.235 0.001 (0) -O(0) 2.454e-12 - O2 1.222e-12 1.224e-12 -11.913 -11.912 0.001 (0) - O[18O] 4.877e-15 4.885e-15 -14.312 -14.311 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.905 -128.904 0.001 (0) +H(0) 7.082e-14 + H2 3.541e-14 3.547e-14 -13.451 -13.450 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.482 -65.481 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.881 -67.880 0.001 (0) +[13C](-4) 1.712e-22 + [13C]H4 1.712e-22 1.714e-22 -21.767 -21.766 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 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41452,8 +41348,8 @@ O(0) 2.454e-12 H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.829 -139.828 0.001 (0) +[14C](-4) 2.041e-33 + [14C]H4 2.041e-33 2.044e-33 -32.690 -32.689 0.001 (0) [14C](4) 7.811e-16 H[14C]O3- 6.309e-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) @@ -41481,23 +41377,23 @@ O(0) 2.454e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.886e-15 - O[18O] 4.877e-15 4.885e-15 -14.312 -14.311 0.001 (0) - [18O]2 4.865e-18 4.873e-18 -17.313 -17.312 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.881 -67.880 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.882 -70.881 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.04 -128.90 -2.86 [13C]H4 + [13C]H4(g) -18.91 -21.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -136.97 -139.83 -2.86 [14C]H4 + [14C]H4(g) -29.83 -32.69 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -15.02 -17.31 -2.29 [18O]2 + [18O]2(g) -68.59 -70.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41511,14 +41407,14 @@ O(0) 2.454e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.09 -126.95 -2.86 CH4 + CH4(g) -16.95 -19.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.08 -40.23 -3.15 H2 + H2(g) -10.30 -13.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.02 -11.91 -2.89 O2 - O[18O](g) -11.72 -14.61 -2.89 O[18O] + O2(g) -62.59 -65.48 -2.89 O2 + O[18O](g) -65.29 -68.18 -2.89 O[18O] Reaction step 55. @@ -41584,7 +41480,6 @@ Calcite 2.51e-02 R(18O) H2O(l) 1.99519e-03 -4.9901 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9901 permil R(13C) CO2(aq) 1.10587e-02 -10.866 permil R(14C) CO2(aq) 1.29709e-13 11.031 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -41594,6 +41489,8 @@ Calcite 2.51e-02 R(18O) CO3-2 1.99519e-03 -4.9901 permil R(13C) CO3-2 1.11389e-02 -3.6929 permil R(14C) CO3-2 1.31597e-13 11.191 pmc + R(13C) CH4(aq) 1.10587e-02 -10.866 permil + R(14C) CH4(aq) 1.29709e-13 11.031 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11770e-02 -0.28486 permil R(14C) Calcite 1.32499e-13 11.268 pmc @@ -41606,14 +41503,15 @@ 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 -2.2705e-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 -5.218e-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 -1.8109e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7315e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 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 @@ -41622,25 +41520,25 @@ 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] 6.504e-05 6.485e-05 [14C] 7.684e-16 7.662e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.556 Adjusted to redox equilibrium + pe = -1.725 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.554e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -41652,8 +41550,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.961 -126.961 0.001 (0) +C(-4) 1.938e-21 + CH4 1.938e-21 1.941e-21 -20.713 -20.712 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -41682,13 +41580,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.239 -40.238 0.001 (0) -O(0) 2.489e-12 - O2 1.240e-12 1.242e-12 -11.907 -11.906 0.001 (0) - O[18O] 4.947e-15 4.955e-15 -14.306 -14.305 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.918 -128.917 0.001 (0) +H(0) 4.213e-14 + H2 2.106e-14 2.110e-14 -13.676 -13.676 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.031 -65.030 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.430 -67.429 0.001 (0) +[13C](-4) 2.143e-23 + [13C]H4 2.143e-23 2.147e-23 -22.669 -22.668 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 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41707,8 +41605,8 @@ O(0) 2.489e-12 H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.848 -139.848 0.001 (0) +[14C](-4) 2.514e-34 + [14C]H4 2.514e-34 2.518e-34 -33.600 -33.599 0.001 (0) [14C](4) 7.684e-16 H[14C]O3- 6.207e-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) @@ -41736,23 +41634,23 @@ O(0) 2.489e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.957e-15 - O[18O] 4.947e-15 4.955e-15 -14.306 -14.305 0.001 (0) - [18O]2 4.935e-18 4.944e-18 -17.307 -17.306 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.430 -67.429 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.431 -70.430 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.06 -128.92 -2.86 [13C]H4 + [13C]H4(g) -19.81 -22.67 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -136.99 -139.85 -2.86 [14C]H4 + [14C]H4(g) -30.74 -33.60 -2.86 [14C]H4 [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -15.02 -17.31 -2.29 [18O]2 + [18O]2(g) -68.14 -70.43 -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] @@ -41766,14 +41664,14 @@ O(0) 2.489e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.10 -126.96 -2.86 CH4 + CH4(g) -17.85 -20.71 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.09 -40.24 -3.15 H2 + H2(g) -10.53 -13.68 -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) -9.01 -11.91 -2.89 O2 - O[18O](g) -11.71 -14.61 -2.89 O[18O] + O2(g) -62.14 -65.03 -2.89 O2 + O[18O](g) -64.84 -67.73 -2.89 O[18O] Reaction step 56. @@ -41839,7 +41737,6 @@ Calcite 2.56e-02 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(18O) O2(aq) 1.99519e-03 -4.99 permil R(13C) CO2(aq) 1.10591e-02 -10.829 permil R(14C) CO2(aq) 1.27644e-13 10.855 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -41849,6 +41746,8 @@ Calcite 2.56e-02 R(18O) CO3-2 1.99519e-03 -4.99 permil R(13C) CO3-2 1.11393e-02 -3.6555 permil R(14C) CO3-2 1.29502e-13 11.013 pmc + R(13C) CH4(aq) 1.10591e-02 -10.829 permil + R(14C) CH4(aq) 1.27644e-13 10.855 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11774e-02 -0.24736 permil R(14C) Calcite 1.30389e-13 11.089 pmc @@ -41861,14 +41760,15 @@ 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 -2.27e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -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 -1.7762e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6285e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 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 4.2188e-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 @@ -41877,25 +41777,25 @@ 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] 6.505e-05 6.486e-05 [14C] 7.562e-16 7.540e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.557 Adjusted to redox equilibrium + pe = -1.528 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.864e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.556e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -41907,8 +41807,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.963 -126.962 0.001 (0) +C(-4) 5.188e-23 + CH4 5.188e-23 5.196e-23 -22.285 -22.284 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -41937,13 +41837,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.239 -40.238 0.001 (0) -O(0) 2.495e-12 - O2 1.243e-12 1.245e-12 -11.906 -11.905 0.001 (0) - O[18O] 4.958e-15 4.966e-15 -14.305 -14.304 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.919 -128.919 0.001 (0) +H(0) 1.704e-14 + H2 8.520e-15 8.534e-15 -14.070 -14.069 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.245 -64.244 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.644 -66.643 0.001 (0) +[13C](-4) 5.737e-25 + [13C]H4 5.737e-25 5.747e-25 -24.241 -24.241 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41962,8 +41862,8 @@ O(0) 2.495e-12 H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.857 -139.856 0.001 (0) +[14C](-4) 6.622e-36 + [14C]H4 6.622e-36 6.633e-36 -35.179 -35.178 0.001 (0) [14C](4) 7.562e-16 H[14C]O3- 6.108e-16 5.589e-16 -15.214 -15.253 -0.039 (0) [14C]O2 1.271e-16 1.274e-16 -15.896 -15.895 0.001 (0) @@ -41991,23 +41891,23 @@ O(0) 2.495e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.968e-15 - O[18O] 4.958e-15 4.966e-15 -14.305 -14.304 0.001 (0) - [18O]2 4.946e-18 4.954e-18 -17.306 -17.305 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.644 -66.643 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.645 -69.644 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.06 -128.92 -2.86 [13C]H4 + [13C]H4(g) -21.38 -24.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -137.00 -139.86 -2.86 [14C]H4 + [14C]H4(g) -32.32 -35.18 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -15.01 -17.31 -2.29 [18O]2 + [18O]2(g) -67.35 -69.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42021,14 +41921,14 @@ O(0) 2.495e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.10 -126.96 -2.86 CH4 + CH4(g) -19.42 -22.28 -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) -37.09 -40.24 -3.15 H2 + H2(g) -10.92 -14.07 -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) -9.01 -11.90 -2.89 O2 - O[18O](g) -11.71 -14.60 -2.89 O[18O] + O2(g) -61.35 -64.24 -2.89 O2 + O[18O](g) -64.05 -66.94 -2.89 O[18O] Reaction step 57. @@ -42094,7 +41994,6 @@ Calcite 2.61e-02 R(18O) H2O(l) 1.99519e-03 -4.9898 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9898 permil R(13C) CO2(aq) 1.10595e-02 -10.793 permil R(14C) CO2(aq) 1.25643e-13 10.685 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -42104,6 +42003,8 @@ Calcite 2.61e-02 R(18O) CO3-2 1.99519e-03 -4.9898 permil R(13C) CO3-2 1.11397e-02 -3.6193 permil R(14C) CO3-2 1.27472e-13 10.841 pmc + R(13C) CH4(aq) 1.10595e-02 -10.793 permil + R(14C) CH4(aq) 1.25643e-13 10.685 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11778e-02 -0.21104 permil R(14C) Calcite 1.28346e-13 10.915 pmc @@ -42116,14 +42017,15 @@ 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 -2.2532e-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 -4.5519e-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 -1.6607e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7869e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -42132,25 +42034,25 @@ 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] 6.505e-05 6.486e-05 [14C] 7.443e-16 7.422e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.557 Adjusted to redox equilibrium + pe = -1.368 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.860e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.557e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42162,8 +42064,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.967 -126.966 0.001 (0) +C(-4) 2.732e-24 + CH4 2.732e-24 2.737e-24 -23.563 -23.563 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -42192,13 +42094,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.240 -40.239 0.001 (0) -O(0) 2.506e-12 - O2 1.248e-12 1.250e-12 -11.904 -11.903 0.001 (0) - O[18O] 4.981e-15 4.989e-15 -14.303 -14.302 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.923 -128.923 0.001 (0) +H(0) 8.163e-15 + H2 4.082e-15 4.088e-15 -14.389 -14.388 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.606 -63.605 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.005 -66.004 0.001 (0) +[13C](-4) 3.022e-26 + [13C]H4 3.022e-26 3.027e-26 -25.520 -25.519 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -42217,8 +42119,8 @@ O(0) 2.506e-12 H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.868 -139.867 0.001 (0) +[14C](-4) 3.433e-37 + [14C]H4 3.433e-37 3.439e-37 -36.464 -36.464 0.001 (0) [14C](4) 7.443e-16 H[14C]O3- 6.012e-16 5.501e-16 -15.221 -15.260 -0.039 (0) [14C]O2 1.252e-16 1.254e-16 -15.903 -15.902 0.001 (0) @@ -42246,23 +42148,23 @@ O(0) 2.506e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.991e-15 - O[18O] 4.981e-15 4.989e-15 -14.303 -14.302 0.001 (0) - [18O]2 4.969e-18 4.977e-18 -17.304 -17.303 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.005 -66.004 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.006 -69.005 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.06 -128.92 -2.86 [13C]H4 + [13C]H4(g) -22.66 -25.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -137.01 -139.87 -2.86 [14C]H4 + [14C]H4(g) -33.60 -36.46 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -15.01 -17.30 -2.29 [18O]2 + [18O]2(g) -66.71 -69.00 -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] @@ -42276,14 +42178,14 @@ O(0) 2.506e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.11 -126.97 -2.86 CH4 + CH4(g) -20.70 -23.56 -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) -37.09 -40.24 -3.15 H2 + H2(g) -11.24 -14.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.01 -11.90 -2.89 O2 - O[18O](g) -11.71 -14.60 -2.89 O[18O] + O2(g) -60.71 -63.60 -2.89 O2 + O[18O](g) -63.41 -66.30 -2.89 O[18O] Reaction step 58. @@ -42371,12 +42273,12 @@ 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 -2.2862e-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 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6874e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6566e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42387,25 +42289,25 @@ 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] 6.505e-05 6.486e-05 [14C] 7.328e-16 7.307e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.558 Adjusted to redox equilibrium + pe = 10.951 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.862e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.558e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42418,7 +42320,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.971 -126.971 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.120 -122.120 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -42447,13 +42349,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.241 -40.240 0.001 (0) -O(0) 2.518e-12 - O2 1.254e-12 1.256e-12 -11.902 -11.901 0.001 (0) - O[18O] 5.005e-15 5.013e-15 -14.301 -14.300 0.001 (0) +H(0) 1.873e-39 + H2 9.367e-40 9.382e-40 -39.028 -39.028 0.001 (0) +O(0) 9.455e-15 + O2 4.709e-15 4.717e-15 -14.327 -14.326 0.001 (0) + O[18O] 1.879e-17 1.882e-17 -16.726 -16.725 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.928 -128.927 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.077 -124.076 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 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -42473,7 +42375,7 @@ O(0) 2.518e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.879 -139.878 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.028 -135.027 0.001 (0) [14C](4) 7.328e-16 H[14C]O3- 5.919e-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) @@ -42501,23 +42403,23 @@ O(0) 2.518e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.015e-15 - O[18O] 5.005e-15 5.013e-15 -14.301 -14.300 0.001 (0) - [18O]2 4.993e-18 5.001e-18 -17.302 -17.301 0.001 (0) +[18O](0) 1.883e-17 + O[18O] 1.879e-17 1.882e-17 -16.726 -16.725 0.001 (0) + [18O]2 1.875e-20 1.878e-20 -19.727 -19.726 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) -126.07 -128.93 -2.86 [13C]H4 + [13C]H4(g) -121.22 -124.08 -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 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -137.02 -139.88 -2.86 [14C]H4 + [14C]H4(g) -132.17 -135.03 -2.86 [14C]H4 [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] - [18O]2(g) -15.01 -17.30 -2.29 [18O]2 + [18O]2(g) -17.44 -19.73 -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] @@ -42531,14 +42433,14 @@ O(0) 2.518e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.11 -126.97 -2.86 CH4 + CH4(g) -119.26 -122.12 -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) -37.09 -40.24 -3.15 H2 + H2(g) -35.88 -39.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.01 -11.90 -2.89 O2 - O[18O](g) -11.71 -14.60 -2.89 O[18O] + O2(g) -11.43 -14.33 -2.89 O2 + O[18O](g) -14.13 -17.03 -2.89 O[18O] Reaction step 59. @@ -42626,12 +42528,12 @@ 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 -2.2732e-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 -2.7756e-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 -1.5468e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5831e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42642,25 +42544,25 @@ 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] 6.505e-05 6.486e-05 [14C] 7.217e-16 7.196e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.559 Adjusted to redox equilibrium + pe = 11.047 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.860e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.557e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42673,7 +42575,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.979 -126.978 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.884 -122.884 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -42702,13 +42604,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.243 -40.242 0.001 (0) -O(0) 2.539e-12 - O2 1.265e-12 1.267e-12 -11.898 -11.897 0.001 (0) - O[18O] 5.046e-15 5.055e-15 -14.297 -14.296 0.001 (0) +H(0) 1.207e-39 + H2 6.034e-40 6.044e-40 -39.219 -39.219 0.001 (0) +O(0) 2.279e-14 + O2 1.135e-14 1.137e-14 -13.945 -13.944 0.001 (0) + O[18O] 4.528e-17 4.536e-17 -16.344 -16.343 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.935 -128.934 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.841 -124.840 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 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -42728,7 +42630,7 @@ O(0) 2.539e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.893 -139.892 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.799 -135.798 0.001 (0) [14C](4) 7.217e-16 H[14C]O3- 5.829e-16 5.334e-16 -15.234 -15.273 -0.039 (0) [14C]O2 1.214e-16 1.216e-16 -15.916 -15.915 0.001 (0) @@ -42756,23 +42658,23 @@ O(0) 2.539e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.056e-15 - O[18O] 5.046e-15 5.055e-15 -14.297 -14.296 0.001 (0) - [18O]2 5.034e-18 5.042e-18 -17.298 -17.297 0.001 (0) +[18O](0) 4.537e-17 + O[18O] 4.528e-17 4.536e-17 -16.344 -16.343 0.001 (0) + [18O]2 4.517e-20 4.525e-20 -19.345 -19.344 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.07 -128.93 -2.86 [13C]H4 + [13C]H4(g) -121.98 -124.84 -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) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -137.03 -139.89 -2.86 [14C]H4 + [14C]H4(g) -132.94 -135.80 -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) -15.01 -17.30 -2.29 [18O]2 + [18O]2(g) -17.05 -19.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42786,14 +42688,14 @@ O(0) 2.539e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.12 -126.98 -2.86 CH4 + CH4(g) -120.02 -122.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.09 -40.24 -3.15 H2 + H2(g) -36.07 -39.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.00 -11.90 -2.89 O2 - O[18O](g) -11.70 -14.60 -2.89 O[18O] + O2(g) -11.05 -13.94 -2.89 O2 + O[18O](g) -13.75 -16.64 -2.89 O[18O] Reaction step 60. @@ -42881,12 +42783,12 @@ 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 -2.2473e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7402e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5713e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42897,25 +42799,25 @@ 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] 6.506e-05 6.487e-05 [14C] 7.109e-16 7.088e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.559 Adjusted to redox equilibrium + pe = 11.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.857e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.559e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42928,7 +42830,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.982 -126.981 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.647 -123.646 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -42957,13 +42859,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.244 -40.243 0.001 (0) -O(0) 2.550e-12 - O2 1.270e-12 1.272e-12 -11.896 -11.895 0.001 (0) - O[18O] 5.068e-15 5.076e-15 -14.295 -14.294 0.001 (0) +H(0) 7.779e-40 + H2 3.889e-40 3.896e-40 -39.410 -39.409 0.001 (0) +O(0) 5.484e-14 + O2 2.731e-14 2.735e-14 -13.564 -13.563 0.001 (0) + O[18O] 1.090e-16 1.092e-16 -15.963 -15.962 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.938 -128.938 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.603 -125.603 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 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -42983,7 +42885,7 @@ O(0) 2.550e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.903 -139.902 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.568 -136.567 0.001 (0) [14C](4) 7.109e-16 H[14C]O3- 5.742e-16 5.254e-16 -15.241 -15.280 -0.039 (0) [14C]O2 1.195e-16 1.197e-16 -15.922 -15.922 0.001 (0) @@ -43011,23 +42913,23 @@ O(0) 2.550e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.078e-15 - O[18O] 5.068e-15 5.076e-15 -14.295 -14.294 0.001 (0) - [18O]2 5.055e-18 5.064e-18 -17.296 -17.296 0.001 (0) +[18O](0) 1.092e-16 + O[18O] 1.090e-16 1.092e-16 -15.963 -15.962 0.001 (0) + [18O]2 1.087e-19 1.089e-19 -18.964 -18.963 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.08 -128.94 -2.86 [13C]H4 + [13C]H4(g) -122.74 -125.60 -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) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -137.04 -139.90 -2.86 [14C]H4 + [14C]H4(g) -133.71 -136.57 -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) -15.01 -17.30 -2.29 [18O]2 + [18O]2(g) -16.67 -18.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43041,14 +42943,14 @@ O(0) 2.550e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.12 -126.98 -2.86 CH4 + CH4(g) -120.79 -123.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.09 -40.24 -3.15 H2 + H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.00 -11.90 -2.89 O2 - O[18O](g) -11.70 -14.60 -2.89 O[18O] + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] Reaction step 61. @@ -43136,12 +43038,12 @@ 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 -2.273e-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 -2.4425e-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 -1.8198e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.719e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43152,25 +43054,25 @@ 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] 6.506e-05 6.487e-05 [14C] 7.004e-16 6.984e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.559 Adjusted to redox equilibrium + pe = 11.160 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.858e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.557e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43183,7 +43085,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.981 -126.980 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.790 -123.789 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -43212,13 +43114,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.243 -40.243 0.001 (0) -O(0) 2.546e-12 - O2 1.268e-12 1.270e-12 -11.897 -11.896 0.001 (0) - O[18O] 5.059e-15 5.067e-15 -14.296 -14.295 0.001 (0) +H(0) 7.166e-40 + H2 3.583e-40 3.589e-40 -39.446 -39.445 0.001 (0) +O(0) 6.462e-14 + O2 3.218e-14 3.224e-14 -13.492 -13.492 0.001 (0) + O[18O] 1.284e-16 1.286e-16 -15.891 -15.891 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.937 -128.936 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.746 -125.745 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 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -43238,7 +43140,7 @@ O(0) 2.546e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.908 -139.907 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.717 -136.716 0.001 (0) [14C](4) 7.004e-16 H[14C]O3- 5.657e-16 5.176e-16 -15.247 -15.286 -0.039 (0) [14C]O2 1.178e-16 1.180e-16 -15.929 -15.928 0.001 (0) @@ -43266,23 +43168,23 @@ O(0) 2.546e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.069e-15 - O[18O] 5.059e-15 5.067e-15 -14.296 -14.295 0.001 (0) - [18O]2 5.047e-18 5.055e-18 -17.297 -17.296 0.001 (0) +[18O](0) 1.287e-16 + O[18O] 1.284e-16 1.286e-16 -15.891 -15.891 0.001 (0) + [18O]2 1.281e-19 1.283e-19 -18.892 -18.892 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.08 -128.94 -2.86 [13C]H4 + [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -137.05 -139.91 -2.86 [14C]H4 + [14C]H4(g) -133.86 -136.72 -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) -15.01 -17.30 -2.29 [18O]2 + [18O]2(g) -16.60 -18.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43296,14 +43198,14 @@ O(0) 2.546e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.12 -126.98 -2.86 CH4 + CH4(g) -120.93 -123.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.09 -40.24 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.00 -11.90 -2.89 O2 - O[18O](g) -11.70 -14.60 -2.89 O[18O] + O2(g) -10.60 -13.49 -2.89 O2 + O[18O](g) -13.30 -16.19 -2.89 O[18O] Reaction step 62. @@ -43391,12 +43293,12 @@ 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 -2.2852e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2393e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-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 -1.6815e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6496e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43407,25 +43309,25 @@ 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] 6.506e-05 6.487e-05 [14C] 6.902e-16 6.882e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.561 Adjusted to redox equilibrium + pe = 11.196 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.859e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.558e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43438,7 +43340,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.997 -126.996 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.081 -124.081 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -43467,13 +43369,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.247 -40.247 0.001 (0) -O(0) 2.593e-12 - O2 1.291e-12 1.293e-12 -11.889 -11.888 0.001 (0) - O[18O] 5.152e-15 5.161e-15 -14.288 -14.287 0.001 (0) +H(0) 6.058e-40 + H2 3.029e-40 3.034e-40 -39.519 -39.518 0.001 (0) +O(0) 9.041e-14 + O2 4.502e-14 4.510e-14 -13.347 -13.346 0.001 (0) + O[18O] 1.797e-16 1.800e-16 -15.746 -15.745 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.953 -128.952 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.038 -126.037 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 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -43493,7 +43395,7 @@ O(0) 2.593e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.930 -139.929 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.015 -137.014 0.001 (0) [14C](4) 6.902e-16 H[14C]O3- 5.575e-16 5.101e-16 -15.254 -15.292 -0.039 (0) [14C]O2 1.161e-16 1.163e-16 -15.935 -15.935 0.001 (0) @@ -43521,23 +43423,23 @@ O(0) 2.593e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.163e-15 - O[18O] 5.152e-15 5.161e-15 -14.288 -14.287 0.001 (0) - [18O]2 5.140e-18 5.148e-18 -17.289 -17.288 0.001 (0) +[18O](0) 1.800e-16 + O[18O] 1.797e-16 1.800e-16 -15.746 -15.745 0.001 (0) + [18O]2 1.792e-19 1.795e-19 -18.747 -18.746 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.09 -128.95 -2.86 [13C]H4 + [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -137.07 -139.93 -2.86 [14C]H4 + [14C]H4(g) -134.15 -137.01 -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) -15.00 -17.29 -2.29 [18O]2 + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43551,14 +43453,14 @@ O(0) 2.593e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.14 -127.00 -2.86 CH4 + CH4(g) -121.22 -124.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.10 -40.25 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.00 -11.89 -2.89 O2 - O[18O](g) -11.70 -14.59 -2.89 O[18O] + O2(g) -10.45 -13.35 -2.89 O2 + O[18O](g) -13.15 -16.05 -2.89 O[18O] Reaction step 63. @@ -43646,12 +43548,12 @@ 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 -2.221e-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 -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 -1.7009e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6687e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43662,25 +43564,25 @@ 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] 6.506e-05 6.487e-05 [14C] 6.804e-16 6.784e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.560 Adjusted to redox equilibrium + pe = 11.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.858e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.556e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43693,7 +43595,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.992 -126.992 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.160 -124.160 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -43722,13 +43624,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.246 -40.246 0.001 (0) -O(0) 2.580e-12 - O2 1.285e-12 1.287e-12 -11.891 -11.890 0.001 (0) - O[18O] 5.127e-15 5.135e-15 -14.290 -14.289 0.001 (0) +H(0) 5.789e-40 + H2 2.895e-40 2.899e-40 -39.538 -39.538 0.001 (0) +O(0) 9.901e-14 + O2 4.931e-14 4.939e-14 -13.307 -13.306 0.001 (0) + O[18O] 1.968e-16 1.971e-16 -15.706 -15.705 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.948 -128.948 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.117 -126.116 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 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -43748,7 +43650,7 @@ O(0) 2.580e-12 H[13C][18O]O[18O]- 2.089e-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 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.932 -139.931 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.100 -137.100 0.001 (0) [14C](4) 6.804e-16 H[14C]O3- 5.495e-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) @@ -43776,23 +43678,23 @@ O(0) 2.580e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.137e-15 - O[18O] 5.127e-15 5.135e-15 -14.290 -14.289 0.001 (0) - [18O]2 5.115e-18 5.123e-18 -17.291 -17.290 0.001 (0) +[18O](0) 1.972e-16 + O[18O] 1.968e-16 1.971e-16 -15.706 -15.705 0.001 (0) + [18O]2 1.963e-19 1.966e-19 -18.707 -18.706 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) -126.09 -128.95 -2.86 [13C]H4 + [13C]H4(g) -123.26 -126.12 -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) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -137.07 -139.93 -2.86 [14C]H4 + [14C]H4(g) -134.24 -137.10 -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) -15.00 -17.29 -2.29 [18O]2 + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43806,14 +43708,14 @@ O(0) 2.580e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.13 -126.99 -2.86 CH4 + CH4(g) -121.30 -124.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.10 -40.25 -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) -9.00 -11.89 -2.89 O2 - O[18O](g) -11.70 -14.59 -2.89 O[18O] + O2(g) -10.41 -13.31 -2.89 O2 + O[18O](g) -13.11 -16.01 -2.89 O[18O] Reaction step 64. @@ -43901,12 +43803,12 @@ 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 -2.2754e-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 -1.3323e-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 -1.7104e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6798e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43917,25 +43819,25 @@ 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] 6.506e-05 6.487e-05 [14C] 6.707e-16 6.688e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.561 Adjusted to redox equilibrium + pe = 11.229 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.859e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.557e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43948,7 +43850,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.000 -126.999 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.345 -124.344 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -43977,13 +43879,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.248 -40.248 0.001 (0) -O(0) 2.603e-12 - O2 1.296e-12 1.299e-12 -11.887 -11.887 0.001 (0) - O[18O] 5.173e-15 5.182e-15 -14.286 -14.286 0.001 (0) +H(0) 5.206e-40 + H2 2.603e-40 2.607e-40 -39.585 -39.584 0.001 (0) +O(0) 1.225e-13 + O2 6.098e-14 6.108e-14 -13.215 -13.214 0.001 (0) + O[18O] 2.433e-16 2.437e-16 -15.614 -15.613 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.956 -128.956 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.301 -126.300 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 1.104e-05 -4.958 -4.957 0.001 (0) @@ -44003,7 +43905,7 @@ O(0) 2.603e-12 H[13C][18O]O[18O]- 2.089e-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 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.946 -139.945 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.291 -137.290 0.001 (0) [14C](4) 6.707e-16 H[14C]O3- 5.418e-16 4.957e-16 -15.266 -15.305 -0.039 (0) [14C]O2 1.128e-16 1.130e-16 -15.948 -15.947 0.001 (0) @@ -44031,23 +43933,23 @@ O(0) 2.603e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.184e-15 - O[18O] 5.173e-15 5.182e-15 -14.286 -14.286 0.001 (0) - [18O]2 5.161e-18 5.169e-18 -17.287 -17.287 0.001 (0) +[18O](0) 2.438e-16 + O[18O] 2.433e-16 2.437e-16 -15.614 -15.613 0.001 (0) + [18O]2 2.428e-19 2.432e-19 -18.615 -18.614 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.10 -128.96 -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) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -137.09 -139.95 -2.86 [14C]H4 + [14C]H4(g) -134.43 -137.29 -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) -15.00 -17.29 -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] @@ -44061,14 +43963,14 @@ O(0) 2.603e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.14 -127.00 -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) -37.10 -40.25 -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) -8.99 -11.89 -2.89 O2 - O[18O](g) -11.69 -14.59 -2.89 O[18O] + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] Reaction step 65. @@ -44156,12 +44058,12 @@ 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 -2.2549e-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 -4.4409e-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 -1.6822e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6507e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44172,25 +44074,25 @@ 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] 6.507e-05 6.488e-05 [14C] 6.614e-16 6.595e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.562 Adjusted to redox equilibrium + pe = 11.240 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.860e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.557e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44203,7 +44105,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.009 -127.008 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.431 -124.431 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -44232,13 +44134,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.251 -40.250 0.001 (0) -O(0) 2.630e-12 - O2 1.310e-12 1.312e-12 -11.883 -11.882 0.001 (0) - O[18O] 5.227e-15 5.236e-15 -14.282 -14.281 0.001 (0) +H(0) 4.954e-40 + H2 2.477e-40 2.481e-40 -39.606 -39.605 0.001 (0) +O(0) 1.352e-13 + O2 6.735e-14 6.746e-14 -13.172 -13.171 0.001 (0) + O[18O] 2.687e-16 2.692e-16 -15.571 -15.570 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.965 -128.965 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.387 -126.387 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 1.104e-05 -4.958 -4.957 0.001 (0) @@ -44258,7 +44160,7 @@ O(0) 2.630e-12 H[13C][18O]O[18O]- 2.089e-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 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.961 -139.961 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.383 -137.383 0.001 (0) [14C](4) 6.614e-16 H[14C]O3- 5.342e-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) @@ -44286,23 +44188,23 @@ O(0) 2.630e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.238e-15 - O[18O] 5.227e-15 5.236e-15 -14.282 -14.281 0.001 (0) - [18O]2 5.215e-18 5.223e-18 -17.283 -17.282 0.001 (0) +[18O](0) 2.693e-16 + O[18O] 2.687e-16 2.692e-16 -15.571 -15.570 0.001 (0) + [18O]2 2.681e-19 2.685e-19 -18.572 -18.571 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.10 -128.96 -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) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -137.10 -139.96 -2.86 [14C]H4 + [14C]H4(g) -134.52 -137.38 -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) -14.99 -17.28 -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] @@ -44316,14 +44218,14 @@ O(0) 2.630e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.15 -127.01 -2.86 CH4 + CH4(g) -121.57 -124.43 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.10 -40.25 -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) -8.99 -11.88 -2.89 O2 - O[18O](g) -11.69 -14.58 -2.89 O[18O] + O2(g) -10.28 -13.17 -2.89 O2 + O[18O](g) -12.98 -15.87 -2.89 O[18O] Reaction step 66. @@ -44411,12 +44313,12 @@ 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 -2.2571e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2137e-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 -8.6597e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7193e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6221e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44427,25 +44329,25 @@ 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] 6.507e-05 6.488e-05 [14C] 6.523e-16 6.504e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.563 Adjusted to redox equilibrium + pe = 11.274 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.861e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.558e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44458,7 +44360,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.018 -127.017 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.699 -124.698 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -44487,13 +44389,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.253 -40.252 0.001 (0) -O(0) 2.658e-12 - O2 1.324e-12 1.326e-12 -11.878 -11.878 0.001 (0) - O[18O] 5.282e-15 5.290e-15 -14.277 -14.277 0.001 (0) +H(0) 4.247e-40 + H2 2.123e-40 2.127e-40 -39.673 -39.672 0.001 (0) +O(0) 1.840e-13 + O2 9.164e-14 9.179e-14 -13.038 -13.037 0.001 (0) + O[18O] 3.657e-16 3.663e-16 -15.437 -15.436 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.974 -128.974 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.655 -126.654 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 1.104e-05 -4.958 -4.957 0.001 (0) @@ -44513,7 +44415,7 @@ O(0) 2.658e-12 H[13C][18O]O[18O]- 2.089e-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 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.976 -139.976 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.657 -137.656 0.001 (0) [14C](4) 6.523e-16 H[14C]O3- 5.269e-16 4.821e-16 -15.278 -15.317 -0.039 (0) [14C]O2 1.097e-16 1.099e-16 -15.960 -15.959 0.001 (0) @@ -44541,23 +44443,23 @@ O(0) 2.658e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.292e-15 - O[18O] 5.282e-15 5.290e-15 -14.277 -14.277 0.001 (0) - [18O]2 5.269e-18 5.278e-18 -17.278 -17.278 0.001 (0) +[18O](0) 3.664e-16 + O[18O] 3.657e-16 3.663e-16 -15.437 -15.436 0.001 (0) + [18O]2 3.648e-19 3.654e-19 -18.438 -18.437 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.11 -128.97 -2.86 [13C]H4 + [13C]H4(g) -123.79 -126.65 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -137.12 -139.98 -2.86 [14C]H4 + [14C]H4(g) -134.80 -137.66 -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) -14.99 -17.28 -2.29 [18O]2 + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44571,14 +44473,14 @@ O(0) 2.658e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.16 -127.02 -2.86 CH4 + CH4(g) -121.84 -124.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.10 -40.25 -3.15 H2 + H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.99 -11.88 -2.89 O2 - O[18O](g) -11.69 -14.58 -2.89 O[18O] + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] Reaction step 67. @@ -44666,12 +44568,12 @@ 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 -2.2836e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7985e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8187e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44682,25 +44584,25 @@ 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] 6.507e-05 6.488e-05 [14C] 6.435e-16 6.416e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.562 Adjusted to redox equilibrium + pe = 11.271 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.859e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.556e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44713,7 +44615,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.010 -127.009 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.677 -124.677 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -44742,13 +44644,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.251 -40.250 0.001 (0) -O(0) 2.632e-12 - O2 1.311e-12 1.313e-12 -11.882 -11.882 0.001 (0) - O[18O] 5.230e-15 5.239e-15 -14.281 -14.281 0.001 (0) +H(0) 4.299e-40 + H2 2.150e-40 2.153e-40 -39.668 -39.667 0.001 (0) +O(0) 1.795e-13 + O2 8.941e-14 8.956e-14 -13.049 -13.048 0.001 (0) + O[18O] 3.568e-16 3.574e-16 -15.448 -15.447 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.966 -128.965 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.634 -126.633 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 1.104e-05 -4.958 -4.957 0.001 (0) @@ -44768,7 +44670,7 @@ O(0) 2.632e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.974 -139.973 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.641 -137.641 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 1.084e-16 -15.966 -15.965 0.001 (0) @@ -44796,23 +44698,23 @@ O(0) 2.632e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.241e-15 - O[18O] 5.230e-15 5.239e-15 -14.281 -14.281 0.001 (0) - [18O]2 5.218e-18 5.226e-18 -17.283 -17.282 0.001 (0) +[18O](0) 3.575e-16 + O[18O] 3.568e-16 3.574e-16 -15.448 -15.447 0.001 (0) + [18O]2 3.559e-19 3.565e-19 -18.449 -18.448 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.11 -128.97 -2.86 [13C]H4 + [13C]H4(g) -123.77 -126.63 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -137.11 -139.97 -2.86 [14C]H4 + [14C]H4(g) -134.78 -137.64 -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) -14.99 -17.28 -2.29 [18O]2 + [18O]2(g) -16.16 -18.45 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44826,14 +44728,14 @@ O(0) 2.632e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.15 -127.01 -2.86 CH4 + CH4(g) -121.82 -124.68 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.10 -40.25 -3.15 H2 + H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.99 -11.88 -2.89 O2 - O[18O](g) -11.69 -14.58 -2.89 O[18O] + O2(g) -10.16 -13.05 -2.89 O2 + O[18O](g) -12.86 -15.75 -2.89 O[18O] Reaction step 68. @@ -44921,12 +44823,12 @@ 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 -2.2364e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 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 -1.7578e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7067e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44937,25 +44839,25 @@ 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] 6.507e-05 6.488e-05 [14C] 6.349e-16 6.330e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.564 Adjusted to redox equilibrium + pe = 11.283 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.857e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.558e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44968,7 +44870,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.020 -127.019 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.776 -124.776 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -44997,13 +44899,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.253 -40.253 0.001 (0) -O(0) 2.664e-12 - O2 1.327e-12 1.329e-12 -11.877 -11.877 0.001 (0) - O[18O] 5.294e-15 5.302e-15 -14.276 -14.276 0.001 (0) +H(0) 4.061e-40 + H2 2.031e-40 2.034e-40 -39.692 -39.692 0.001 (0) +O(0) 2.012e-13 + O2 1.002e-13 1.004e-13 -12.999 -12.998 0.001 (0) + O[18O] 3.998e-16 4.005e-16 -15.398 -15.397 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.976 -128.975 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.732 -126.732 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -45023,7 +44925,7 @@ O(0) 2.664e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.990 -139.989 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.746 -137.745 0.001 (0) [14C](4) 6.349e-16 H[14C]O3- 5.128e-16 4.692e-16 -15.290 -15.329 -0.039 (0) [14C]O2 1.068e-16 1.069e-16 -15.972 -15.971 0.001 (0) @@ -45051,23 +44953,23 @@ O(0) 2.664e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.304e-15 - O[18O] 5.294e-15 5.302e-15 -14.276 -14.276 0.001 (0) - [18O]2 5.281e-18 5.290e-18 -17.277 -17.277 0.001 (0) +[18O](0) 4.006e-16 + O[18O] 3.998e-16 4.005e-16 -15.398 -15.397 0.001 (0) + [18O]2 3.988e-19 3.995e-19 -18.399 -18.398 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.12 -128.98 -2.86 [13C]H4 + [13C]H4(g) -123.87 -126.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -137.13 -139.99 -2.86 [14C]H4 + [14C]H4(g) -134.89 -137.75 -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) -14.99 -17.28 -2.29 [18O]2 + [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] @@ -45081,14 +44983,14 @@ O(0) 2.664e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.16 -127.02 -2.86 CH4 + CH4(g) -121.92 -124.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.10 -40.25 -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) -8.98 -11.88 -2.89 O2 - O[18O](g) -11.68 -14.58 -2.89 O[18O] + O2(g) -10.11 -13.00 -2.89 O2 + O[18O](g) -12.81 -15.70 -2.89 O[18O] Reaction step 69. @@ -45176,12 +45078,12 @@ 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 -2.2788e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-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 -1.6405e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6593e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45192,25 +45094,25 @@ 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] 6.507e-05 6.488e-05 [14C] 6.265e-16 6.247e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.565 Adjusted to redox equilibrium + pe = 11.295 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.857e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.557e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45223,7 +45125,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.030 -127.029 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.866 -124.866 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -45252,13 +45154,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.256 -40.255 0.001 (0) -O(0) 2.693e-12 - O2 1.341e-12 1.343e-12 -11.872 -11.872 0.001 (0) - O[18O] 5.352e-15 5.361e-15 -14.271 -14.271 0.001 (0) +H(0) 3.856e-40 + H2 1.928e-40 1.931e-40 -39.715 -39.714 0.001 (0) +O(0) 2.232e-13 + O2 1.112e-13 1.113e-13 -12.954 -12.953 0.001 (0) + O[18O] 4.436e-16 4.443e-16 -15.353 -15.352 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.986 -128.985 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.823 -126.822 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 1.104e-05 -4.958 -4.957 0.001 (0) @@ -45278,7 +45180,7 @@ O(0) 2.693e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.005 -140.005 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.842 -137.841 0.001 (0) [14C](4) 6.265e-16 H[14C]O3- 5.060e-16 4.630e-16 -15.296 -15.334 -0.039 (0) [14C]O2 1.053e-16 1.055e-16 -15.977 -15.977 0.001 (0) @@ -45306,23 +45208,23 @@ O(0) 2.693e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.363e-15 - O[18O] 5.352e-15 5.361e-15 -14.271 -14.271 0.001 (0) - [18O]2 5.339e-18 5.348e-18 -17.273 -17.272 0.001 (0) +[18O](0) 4.445e-16 + O[18O] 4.436e-16 4.443e-16 -15.353 -15.352 0.001 (0) + [18O]2 4.425e-19 4.432e-19 -18.354 -18.353 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.12 -128.98 -2.86 [13C]H4 + [13C]H4(g) -123.96 -126.82 -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) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -137.14 -140.00 -2.86 [14C]H4 + [14C]H4(g) -134.98 -137.84 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -16.06 -18.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45336,14 +45238,14 @@ O(0) 2.693e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.17 -127.03 -2.86 CH4 + CH4(g) -122.01 -124.87 -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) -37.10 -40.25 -3.15 H2 + H2(g) -36.56 -39.71 -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) -8.98 -11.87 -2.89 O2 - O[18O](g) -11.68 -14.57 -2.89 O[18O] + O2(g) -10.06 -12.95 -2.89 O2 + O[18O](g) -12.76 -15.65 -2.89 O[18O] Reaction step 70. @@ -45431,12 +45333,12 @@ 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 -2.248e-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 -2.2204e-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 -1.6948e-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 @@ -45447,25 +45349,25 @@ 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] 6.507e-05 6.488e-05 [14C] 6.183e-16 6.165e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.566 Adjusted to redox equilibrium + pe = 11.312 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.856e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.560e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45478,7 +45380,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.035 -127.034 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.005 -125.004 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -45507,13 +45409,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.257 -40.256 0.001 (0) -O(0) 2.710e-12 - O2 1.350e-12 1.352e-12 -11.870 -11.869 0.001 (0) - O[18O] 5.386e-15 5.395e-15 -14.269 -14.268 0.001 (0) +H(0) 3.561e-40 + H2 1.780e-40 1.783e-40 -39.749 -39.749 0.001 (0) +O(0) 2.617e-13 + O2 1.303e-13 1.306e-13 -12.885 -12.884 0.001 (0) + O[18O] 5.201e-16 5.210e-16 -15.284 -15.283 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.991 -128.991 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.961 -126.960 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 1.104e-05 -4.958 -4.957 0.001 (0) @@ -45533,7 +45435,7 @@ O(0) 2.710e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.017 -140.016 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.986 -137.985 0.001 (0) [14C](4) 6.183e-16 H[14C]O3- 4.995e-16 4.570e-16 -15.302 -15.340 -0.039 (0) [14C]O2 1.040e-16 1.041e-16 -15.983 -15.982 0.001 (0) @@ -45561,23 +45463,23 @@ O(0) 2.710e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.397e-15 - O[18O] 5.386e-15 5.395e-15 -14.269 -14.268 0.001 (0) - [18O]2 5.373e-18 5.382e-18 -17.270 -17.269 0.001 (0) +[18O](0) 5.212e-16 + O[18O] 5.201e-16 5.210e-16 -15.284 -15.283 0.001 (0) + [18O]2 5.189e-19 5.197e-19 -18.285 -18.284 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 + [13C]H4(g) -124.10 -126.96 -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) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -137.16 -140.02 -2.86 [14C]H4 + [14C]H4(g) -135.13 -137.99 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.99 -18.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45591,14 +45493,14 @@ O(0) 2.710e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.17 -127.03 -2.86 CH4 + CH4(g) -122.14 -125.00 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.60 -39.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.98 -11.87 -2.89 O2 - O[18O](g) -11.68 -14.57 -2.89 O[18O] + O2(g) -9.99 -12.88 -2.89 O2 + O[18O](g) -12.69 -15.58 -2.89 O[18O] Reaction step 71. @@ -45686,12 +45588,12 @@ 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 -2.276e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2317e-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 -1.7669e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8522e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45702,25 +45604,25 @@ 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] 6.508e-05 6.489e-05 [14C] 6.104e-16 6.086e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.567 Adjusted to redox equilibrium + pe = 11.316 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.856e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.558e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45733,7 +45635,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.043 -127.042 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.035 -125.034 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -45762,13 +45664,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.259 -40.258 0.001 (0) -O(0) 2.734e-12 - O2 1.362e-12 1.364e-12 -11.866 -11.865 0.001 (0) - O[18O] 5.433e-15 5.442e-15 -14.265 -14.264 0.001 (0) +H(0) 3.500e-40 + H2 1.750e-40 1.753e-40 -39.757 -39.756 0.001 (0) +O(0) 2.709e-13 + O2 1.349e-13 1.351e-13 -12.870 -12.869 0.001 (0) + O[18O] 5.384e-16 5.393e-16 -15.269 -15.268 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.999 -128.998 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.991 -126.990 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) @@ -45788,7 +45690,7 @@ O(0) 2.734e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.030 -140.029 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.022 -138.021 0.001 (0) [14C](4) 6.104e-16 H[14C]O3- 4.930e-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) @@ -45816,23 +45718,23 @@ O(0) 2.734e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.444e-15 - O[18O] 5.433e-15 5.442e-15 -14.265 -14.264 0.001 (0) - [18O]2 5.420e-18 5.429e-18 -17.266 -17.265 0.001 (0) +[18O](0) 5.395e-16 + O[18O] 5.384e-16 5.393e-16 -15.269 -15.268 0.001 (0) + [18O]2 5.371e-19 5.380e-19 -18.270 -18.269 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 + [13C]H4(g) -124.13 -126.99 -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) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -137.17 -140.03 -2.86 [14C]H4 + [14C]H4(g) -135.16 -138.02 -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) -14.97 -17.27 -2.29 [18O]2 + [18O]2(g) -15.98 -18.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45846,14 +45748,14 @@ O(0) 2.734e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.17 -125.03 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.61 -39.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.87 -2.89 O2 - O[18O](g) -11.67 -14.57 -2.89 O[18O] + O2(g) -9.98 -12.87 -2.89 O2 + O[18O](g) -12.68 -15.57 -2.89 O[18O] Reaction step 72. @@ -45941,12 +45843,12 @@ 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 -2.2673e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2862e-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 -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 -1.4274e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5783e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45957,25 +45859,25 @@ 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] 6.508e-05 6.489e-05 [14C] 6.027e-16 6.009e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.567 Adjusted to redox equilibrium + pe = 11.326 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.856e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.557e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45988,7 +45890,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.045 -127.044 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.118 -125.117 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -46017,13 +45919,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.259 -40.259 0.001 (0) -O(0) 2.740e-12 - O2 1.364e-12 1.367e-12 -11.865 -11.864 0.001 (0) - O[18O] 5.445e-15 5.454e-15 -14.264 -14.263 0.001 (0) +H(0) 3.336e-40 + H2 1.668e-40 1.671e-40 -39.778 -39.777 0.001 (0) +O(0) 2.982e-13 + O2 1.485e-13 1.487e-13 -12.828 -12.828 0.001 (0) + O[18O] 5.926e-16 5.935e-16 -15.227 -15.227 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.001 -129.000 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.074 -127.073 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) @@ -46043,7 +45945,7 @@ O(0) 2.740e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.037 -140.036 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.111 -138.110 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) @@ -46071,23 +45973,23 @@ O(0) 2.740e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.456e-15 - O[18O] 5.445e-15 5.454e-15 -14.264 -14.263 0.001 (0) - [18O]2 5.432e-18 5.441e-18 -17.265 -17.264 0.001 (0) +[18O](0) 5.938e-16 + O[18O] 5.926e-16 5.935e-16 -15.227 -15.227 0.001 (0) + [18O]2 5.912e-19 5.921e-19 -18.228 -18.228 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 + [13C]H4(g) -124.21 -127.07 -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) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -137.18 -140.04 -2.86 [14C]H4 + [14C]H4(g) -135.25 -138.11 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.94 -18.23 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46101,14 +46003,14 @@ O(0) 2.740e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.26 -125.12 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.63 -39.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.94 -12.83 -2.89 O2 + O[18O](g) -12.64 -15.53 -2.89 O[18O] Reaction step 73. @@ -46196,12 +46098,12 @@ 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 -2.2843e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2378e-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 -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 -1.6063e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7587e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46212,25 +46114,25 @@ 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] 6.508e-05 6.489e-05 [14C] 5.951e-16 5.934e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.331 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.858e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.555e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -46243,7 +46145,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.051 -127.051 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.159 -125.158 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -46272,13 +46174,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.261 -40.260 0.001 (0) -O(0) 2.761e-12 - O2 1.375e-12 1.377e-12 -11.862 -11.861 0.001 (0) - O[18O] 5.487e-15 5.497e-15 -14.261 -14.260 0.001 (0) +H(0) 3.259e-40 + H2 1.629e-40 1.632e-40 -39.788 -39.787 0.001 (0) +O(0) 3.125e-13 + O2 1.556e-13 1.559e-13 -12.808 -12.807 0.001 (0) + O[18O] 6.209e-16 6.220e-16 -15.207 -15.206 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.007 -129.007 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.115 -127.114 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) @@ -46298,7 +46200,7 @@ O(0) 2.761e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.049 -140.049 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.157 -138.156 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 1.001e-16 1.002e-16 -16.000 -15.999 0.001 (0) @@ -46326,23 +46228,23 @@ O(0) 2.761e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.498e-15 - O[18O] 5.487e-15 5.497e-15 -14.261 -14.260 0.001 (0) - [18O]2 5.474e-18 5.483e-18 -17.262 -17.261 0.001 (0) +[18O](0) 6.222e-16 + O[18O] 6.209e-16 6.220e-16 -15.207 -15.206 0.001 (0) + [18O]2 6.194e-19 6.205e-19 -18.208 -18.207 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.25 -127.11 -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) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -137.19 -140.05 -2.86 [14C]H4 + [14C]H4(g) -135.30 -138.16 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.92 -18.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46356,14 +46258,14 @@ O(0) 2.761e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.30 -125.16 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.64 -39.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.91 -12.81 -2.89 O2 + O[18O](g) -12.61 -15.51 -2.89 O[18O] Reaction step 74. @@ -46451,12 +46353,12 @@ 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 -2.2643e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-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 -1.6757e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6913e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46467,25 +46369,25 @@ 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] 6.508e-05 6.489e-05 [14C] 5.877e-16 5.860e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.340 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.858e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.555e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -46498,7 +46400,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.058 -127.057 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.232 -125.231 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -46527,13 +46429,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.263 -40.262 0.001 (0) -O(0) 2.782e-12 - O2 1.385e-12 1.388e-12 -11.858 -11.858 0.001 (0) - O[18O] 5.528e-15 5.537e-15 -14.257 -14.257 0.001 (0) +H(0) 3.124e-40 + H2 1.562e-40 1.565e-40 -39.806 -39.806 0.001 (0) +O(0) 3.400e-13 + O2 1.693e-13 1.696e-13 -12.771 -12.771 0.001 (0) + O[18O] 6.756e-16 6.767e-16 -15.170 -15.170 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.014 -129.013 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.188 -127.187 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) @@ -46553,7 +46455,7 @@ O(0) 2.782e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.061 -140.060 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.235 -138.235 0.001 (0) [14C](4) 5.877e-16 H[14C]O3- 4.747e-16 4.344e-16 -15.324 -15.362 -0.039 (0) [14C]O2 9.883e-17 9.899e-17 -16.005 -16.004 0.001 (0) @@ -46581,23 +46483,23 @@ O(0) 2.782e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.539e-15 - O[18O] 5.528e-15 5.537e-15 -14.257 -14.257 0.001 (0) - [18O]2 5.515e-18 5.524e-18 -17.258 -17.258 0.001 (0) +[18O](0) 6.769e-16 + O[18O] 6.756e-16 6.767e-16 -15.170 -15.170 0.001 (0) + [18O]2 6.740e-19 6.751e-19 -18.171 -18.171 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.33 -127.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -137.20 -140.06 -2.86 [14C]H4 + [14C]H4(g) -135.37 -138.23 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.88 -18.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46611,14 +46513,14 @@ O(0) 2.782e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.20 -127.06 -2.86 CH4 + CH4(g) -122.37 -125.23 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.66 -39.81 -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) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.88 -12.77 -2.89 O2 + O[18O](g) -12.58 -15.47 -2.89 O[18O] Reaction step 75. @@ -46706,12 +46608,12 @@ 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 -2.2736e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2597e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-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 -1.621e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7045e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46722,25 +46624,25 @@ 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] 6.508e-05 6.489e-05 [14C] 5.806e-16 5.789e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.569 Adjusted to redox equilibrium + pe = 11.348 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.859e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.557e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -46753,7 +46655,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.063 -127.062 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.292 -125.291 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -46782,13 +46684,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.264 -40.263 0.001 (0) -O(0) 2.799e-12 - O2 1.394e-12 1.396e-12 -11.856 -11.855 0.001 (0) - O[18O] 5.562e-15 5.571e-15 -14.255 -14.254 0.001 (0) +H(0) 3.018e-40 + H2 1.509e-40 1.512e-40 -39.821 -39.821 0.001 (0) +O(0) 3.642e-13 + O2 1.814e-13 1.817e-13 -12.741 -12.741 0.001 (0) + O[18O] 7.238e-16 7.250e-16 -15.140 -15.140 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.019 -129.018 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.248 -127.247 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) @@ -46808,7 +46710,7 @@ O(0) 2.799e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.072 -140.071 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.301 -138.300 0.001 (0) [14C](4) 5.806e-16 H[14C]O3- 4.689e-16 4.291e-16 -15.329 -15.367 -0.039 (0) [14C]O2 9.762e-17 9.778e-17 -16.010 -16.010 0.001 (0) @@ -46836,23 +46738,23 @@ O(0) 2.799e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.573e-15 - O[18O] 5.562e-15 5.571e-15 -14.255 -14.254 0.001 (0) - [18O]2 5.549e-18 5.558e-18 -17.256 -17.255 0.001 (0) +[18O](0) 7.253e-16 + O[18O] 7.238e-16 7.250e-16 -15.140 -15.140 0.001 (0) + [18O]2 7.221e-19 7.233e-19 -18.141 -18.141 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.16 -129.02 -2.86 [13C]H4 + [13C]H4(g) -124.39 -127.25 -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) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -137.21 -140.07 -2.86 [14C]H4 + [14C]H4(g) -135.44 -138.30 -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) -14.96 -17.26 -2.29 [18O]2 + [18O]2(g) -15.85 -18.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46866,14 +46768,14 @@ O(0) 2.799e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.20 -127.06 -2.86 CH4 + CH4(g) -122.43 -125.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.96 -11.86 -2.89 O2 - O[18O](g) -11.66 -14.56 -2.89 O[18O] + O2(g) -9.85 -12.74 -2.89 O2 + O[18O](g) -12.55 -15.44 -2.89 O[18O] Reaction step 76. @@ -46961,12 +46863,12 @@ 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 -2.2793e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-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 -1.7596e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8424e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46977,25 +46879,25 @@ 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] 6.508e-05 6.489e-05 [14C] 5.735e-16 5.719e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.349 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.858e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.560e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47008,7 +46910,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.058 -127.057 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.303 -125.302 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -47037,13 +46939,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.263 -40.262 0.001 (0) -O(0) 2.782e-12 - O2 1.386e-12 1.388e-12 -11.858 -11.858 0.001 (0) - O[18O] 5.529e-15 5.538e-15 -14.257 -14.257 0.001 (0) +H(0) 2.999e-40 + H2 1.499e-40 1.502e-40 -39.824 -39.823 0.001 (0) +O(0) 3.690e-13 + O2 1.838e-13 1.841e-13 -12.736 -12.735 0.001 (0) + O[18O] 7.334e-16 7.346e-16 -15.135 -15.134 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.014 -129.013 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.259 -127.259 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-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) @@ -47063,7 +46965,7 @@ O(0) 2.782e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.072 -140.071 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.317 -138.317 0.001 (0) [14C](4) 5.735e-16 H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039 (0) [14C]O2 9.644e-17 9.660e-17 -16.016 -16.015 0.001 (0) @@ -47091,23 +46993,23 @@ O(0) 2.782e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.540e-15 - O[18O] 5.529e-15 5.538e-15 -14.257 -14.257 0.001 (0) - [18O]2 5.516e-18 5.525e-18 -17.258 -17.258 0.001 (0) +[18O](0) 7.348e-16 + O[18O] 7.334e-16 7.346e-16 -15.135 -15.134 0.001 (0) + [18O]2 7.316e-19 7.328e-19 -18.136 -18.135 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.40 -127.26 -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) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -137.21 -140.07 -2.86 [14C]H4 + [14C]H4(g) -135.46 -138.32 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.84 -18.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47121,14 +47023,14 @@ O(0) 2.782e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.20 -127.06 -2.86 CH4 + CH4(g) -122.44 -125.30 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.84 -12.73 -2.89 O2 + O[18O](g) -12.54 -15.43 -2.89 O[18O] Reaction step 77. @@ -47216,12 +47118,12 @@ 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 -2.2812e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2682e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6698e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6863e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47232,25 +47134,25 @@ 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] 6.508e-05 6.489e-05 [14C] 5.667e-16 5.650e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.350 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.859e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.559e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47263,7 +47165,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.055 -127.054 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.314 -125.313 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -47292,13 +47194,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.262 -40.261 0.001 (0) -O(0) 2.773e-12 - O2 1.381e-12 1.383e-12 -11.860 -11.859 0.001 (0) - O[18O] 5.510e-15 5.520e-15 -14.259 -14.258 0.001 (0) +H(0) 2.980e-40 + H2 1.490e-40 1.492e-40 -39.827 -39.826 0.001 (0) +O(0) 3.737e-13 + O2 1.861e-13 1.864e-13 -12.730 -12.730 0.001 (0) + O[18O] 7.426e-16 7.438e-16 -15.129 -15.129 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.011 -129.010 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.270 -127.269 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-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) @@ -47318,7 +47220,7 @@ O(0) 2.773e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.074 -140.073 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.333 -138.333 0.001 (0) [14C](4) 5.667e-16 H[14C]O3- 4.577e-16 4.188e-16 -15.339 -15.378 -0.039 (0) [14C]O2 9.529e-17 9.545e-17 -16.021 -16.020 0.001 (0) @@ -47346,23 +47248,23 @@ O(0) 2.773e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.521e-15 - O[18O] 5.510e-15 5.520e-15 -14.259 -14.258 0.001 (0) - [18O]2 5.497e-18 5.506e-18 -17.260 -17.259 0.001 (0) +[18O](0) 7.441e-16 + O[18O] 7.426e-16 7.438e-16 -15.129 -15.129 0.001 (0) + [18O]2 7.408e-19 7.420e-19 -18.130 -18.130 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.41 -127.27 -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) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -137.21 -140.07 -2.86 [14C]H4 + [14C]H4(g) -135.47 -138.33 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.84 -18.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47376,14 +47278,14 @@ O(0) 2.773e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.45 -125.31 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.68 -39.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.84 -12.73 -2.89 O2 + O[18O](g) -12.54 -15.43 -2.89 O[18O] Reaction step 78. @@ -47455,7 +47357,7 @@ Calcite 3.66e-02 R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9869 permil R(13C) HCO3- 1.11620e-02 -1.6235 permil - R(14C) HCO3- 9.61838e-14 8.1797 pmc + R(14C) HCO3- 9.61837e-14 8.1797 pmc R(18O) CO3-2 1.99520e-03 -4.9869 permil R(13C) CO3-2 1.11460e-02 -3.0562 permil R(14C) CO3-2 9.59079e-14 8.1562 pmc @@ -47471,12 +47373,12 @@ Calcite 3.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2499e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.4377e-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 -1.6809e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.763e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47487,25 +47389,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.600e-16 5.584e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.353 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.859e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.562e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47518,7 +47420,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.058 -127.057 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.337 -125.336 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -47547,13 +47449,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.263 -40.262 0.001 (0) -O(0) 2.783e-12 - O2 1.386e-12 1.388e-12 -11.858 -11.858 0.001 (0) - O[18O] 5.530e-15 5.539e-15 -14.257 -14.257 0.001 (0) +H(0) 2.941e-40 + H2 1.471e-40 1.473e-40 -39.832 -39.832 0.001 (0) +O(0) 3.836e-13 + O2 1.910e-13 1.913e-13 -12.719 -12.718 0.001 (0) + O[18O] 7.622e-16 7.635e-16 -15.118 -15.117 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.014 -129.013 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.293 -127.292 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.249e-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) @@ -47573,7 +47475,7 @@ O(0) 2.783e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.082 -140.082 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.361 -138.360 0.001 (0) [14C](4) 5.600e-16 H[14C]O3- 4.523e-16 4.139e-16 -15.345 -15.383 -0.039 (0) [14C]O2 9.417e-17 9.432e-17 -16.026 -16.025 0.001 (0) @@ -47601,23 +47503,23 @@ O(0) 2.783e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.541e-15 - O[18O] 5.530e-15 5.539e-15 -14.257 -14.257 0.001 (0) - [18O]2 5.517e-18 5.526e-18 -17.258 -17.258 0.001 (0) +[18O](0) 7.638e-16 + O[18O] 7.622e-16 7.635e-16 -15.118 -15.117 0.001 (0) + [18O]2 7.604e-19 7.617e-19 -18.119 -18.118 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.43 -127.29 -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) -19.92 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -137.22 -140.08 -2.86 [14C]H4 + [14C]H4(g) -135.50 -138.36 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.83 -18.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47631,14 +47533,14 @@ O(0) 2.783e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.20 -127.06 -2.86 CH4 + CH4(g) -122.48 -125.34 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.68 -39.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.83 -12.72 -2.89 O2 + O[18O](g) -12.53 -15.42 -2.89 O[18O] Reaction step 79. @@ -47726,12 +47628,12 @@ Calcite 3.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -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 -1.5713e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47742,25 +47644,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.535e-16 5.519e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.345 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.858e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.562e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47773,7 +47675,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.055 -127.055 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.267 -125.266 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -47802,13 +47704,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.262 -40.261 0.001 (0) -O(0) 2.775e-12 - O2 1.382e-12 1.384e-12 -11.860 -11.859 0.001 (0) - O[18O] 5.514e-15 5.523e-15 -14.259 -14.258 0.001 (0) +H(0) 3.062e-40 + H2 1.531e-40 1.534e-40 -39.815 -39.814 0.001 (0) +O(0) 3.539e-13 + O2 1.762e-13 1.765e-13 -12.754 -12.753 0.001 (0) + O[18O] 7.033e-16 7.044e-16 -15.153 -15.152 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.011 -129.011 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.223 -127.222 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.249e-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) @@ -47828,7 +47730,7 @@ O(0) 2.775e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.085 -140.084 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.296 -138.296 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 9.307e-17 9.322e-17 -16.031 -16.030 0.001 (0) @@ -47856,23 +47758,23 @@ O(0) 2.775e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.525e-15 - O[18O] 5.514e-15 5.523e-15 -14.259 -14.258 0.001 (0) - [18O]2 5.501e-18 5.510e-18 -17.260 -17.259 0.001 (0) +[18O](0) 7.047e-16 + O[18O] 7.033e-16 7.044e-16 -15.153 -15.152 0.001 (0) + [18O]2 7.016e-19 7.027e-19 -18.154 -18.153 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.36 -127.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -137.22 -140.08 -2.86 [14C]H4 + [14C]H4(g) -135.44 -138.30 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.86 -18.15 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47886,14 +47788,14 @@ O(0) 2.775e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.41 -125.27 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.66 -39.81 -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) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.86 -12.75 -2.89 O2 + O[18O](g) -12.56 -15.45 -2.89 O[18O] Reaction step 80. @@ -47981,12 +47883,12 @@ Calcite 3.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2499e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2342e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-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 -1.7358e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.748e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47997,25 +47899,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.471e-16 5.455e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.347 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.858e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.562e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48028,7 +47930,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.053 -127.053 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.286 -125.285 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -48057,13 +47959,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.262 -40.261 0.001 (0) -O(0) 2.768e-12 - O2 1.379e-12 1.381e-12 -11.861 -11.860 0.001 (0) - O[18O] 5.501e-15 5.510e-15 -14.260 -14.259 0.001 (0) +H(0) 3.029e-40 + H2 1.514e-40 1.517e-40 -39.820 -39.819 0.001 (0) +O(0) 3.617e-13 + O2 1.801e-13 1.804e-13 -12.744 -12.744 0.001 (0) + O[18O] 7.188e-16 7.200e-16 -15.143 -15.143 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.009 -129.009 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.242 -127.241 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) @@ -48083,7 +47985,7 @@ O(0) 2.768e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.088 -140.087 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.320 -138.320 0.001 (0) [14C](4) 5.471e-16 H[14C]O3- 4.419e-16 4.043e-16 -15.355 -15.393 -0.039 (0) [14C]O2 9.200e-17 9.215e-17 -16.036 -16.036 0.001 (0) @@ -48111,23 +48013,23 @@ O(0) 2.768e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.512e-15 - O[18O] 5.501e-15 5.510e-15 -14.260 -14.259 0.001 (0) - [18O]2 5.488e-18 5.497e-18 -17.261 -17.260 0.001 (0) +[18O](0) 7.202e-16 + O[18O] 7.188e-16 7.200e-16 -15.143 -15.143 0.001 (0) + [18O]2 7.171e-19 7.182e-19 -18.144 -18.144 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.38 -127.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -137.23 -140.09 -2.86 [14C]H4 + [14C]H4(g) -135.46 -138.32 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.85 -18.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48141,14 +48043,14 @@ O(0) 2.768e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.43 -125.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.85 -12.74 -2.89 O2 + O[18O](g) -12.55 -15.44 -2.89 O[18O] Reaction step 81. @@ -48236,12 +48138,12 @@ Calcite 3.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-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 -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 -1.6848e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7651e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48252,25 +48154,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.409e-16 5.393e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.353 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.857e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.561e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48283,7 +48185,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.054 -127.053 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.337 -125.336 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -48312,13 +48214,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.262 -40.261 0.001 (0) -O(0) 2.769e-12 - O2 1.379e-12 1.381e-12 -11.860 -11.860 0.001 (0) - O[18O] 5.502e-15 5.511e-15 -14.259 -14.259 0.001 (0) +H(0) 2.941e-40 + H2 1.471e-40 1.473e-40 -39.833 -39.832 0.001 (0) +O(0) 3.836e-13 + O2 1.911e-13 1.914e-13 -12.719 -12.718 0.001 (0) + O[18O] 7.624e-16 7.637e-16 -15.118 -15.117 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.010 -129.009 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.293 -127.292 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) @@ -48338,7 +48240,7 @@ O(0) 2.769e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.093 -140.092 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.376 -138.376 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 9.095e-17 9.110e-17 -16.041 -16.040 0.001 (0) @@ -48366,23 +48268,23 @@ O(0) 2.769e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.513e-15 - O[18O] 5.502e-15 5.511e-15 -14.259 -14.259 0.001 (0) - [18O]2 5.489e-18 5.498e-18 -17.260 -17.260 0.001 (0) +[18O](0) 7.639e-16 + O[18O] 7.624e-16 7.637e-16 -15.118 -15.117 0.001 (0) + [18O]2 7.606e-19 7.618e-19 -18.119 -18.118 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.43 -127.29 -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) -19.94 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -137.23 -140.09 -2.86 [14C]H4 + [14C]H4(g) -135.52 -138.38 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.83 -18.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48396,14 +48298,14 @@ O(0) 2.769e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.48 -125.34 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.68 -39.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.83 -12.72 -2.89 O2 + O[18O](g) -12.53 -15.42 -2.89 O[18O] Reaction step 82. @@ -48491,12 +48393,12 @@ Calcite 3.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2641e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6083e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6893e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48507,25 +48409,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.348e-16 5.332e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.345 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.857e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.561e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48538,7 +48440,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.051 -127.050 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.268 -125.267 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -48567,13 +48469,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.261 -40.260 0.001 (0) -O(0) 2.761e-12 - O2 1.375e-12 1.377e-12 -11.862 -11.861 0.001 (0) - O[18O] 5.486e-15 5.495e-15 -14.261 -14.260 0.001 (0) +H(0) 3.061e-40 + H2 1.530e-40 1.533e-40 -39.815 -39.814 0.001 (0) +O(0) 3.542e-13 + O2 1.764e-13 1.767e-13 -12.754 -12.753 0.001 (0) + O[18O] 7.039e-16 7.050e-16 -15.153 -15.152 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.007 -129.006 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.224 -127.223 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) @@ -48593,7 +48495,7 @@ O(0) 2.761e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.096 -140.095 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.312 -138.311 0.001 (0) [14C](4) 5.348e-16 H[14C]O3- 4.320e-16 3.952e-16 -15.365 -15.403 -0.039 (0) [14C]O2 8.992e-17 9.007e-17 -16.046 -16.045 0.001 (0) @@ -48621,23 +48523,23 @@ O(0) 2.761e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.497e-15 - O[18O] 5.486e-15 5.495e-15 -14.261 -14.260 0.001 (0) - [18O]2 5.473e-18 5.482e-18 -17.262 -17.261 0.001 (0) +[18O](0) 7.053e-16 + O[18O] 7.039e-16 7.050e-16 -15.153 -15.152 0.001 (0) + [18O]2 7.022e-19 7.033e-19 -18.154 -18.153 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.36 -127.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -137.23 -140.09 -2.86 [14C]H4 + [14C]H4(g) -135.45 -138.31 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.86 -18.15 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48651,14 +48553,14 @@ O(0) 2.761e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.41 -125.27 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.66 -39.81 -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) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.86 -12.75 -2.89 O2 + O[18O](g) -12.56 -15.45 -2.89 O[18O] Reaction step 83. @@ -48746,12 +48648,12 @@ Calcite 3.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2473e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2958e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-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 -1.7054e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.717e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48762,25 +48664,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.288e-16 5.273e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.567 Adjusted to redox equilibrium + pe = 11.346 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.857e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.563e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48793,7 +48695,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.050 -127.049 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.275 -125.275 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -48822,13 +48724,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.261 -40.260 0.001 (0) -O(0) 2.757e-12 - O2 1.373e-12 1.375e-12 -11.862 -11.862 0.001 (0) - O[18O] 5.478e-15 5.487e-15 -14.261 -14.261 0.001 (0) +H(0) 3.047e-40 + H2 1.524e-40 1.526e-40 -39.817 -39.816 0.001 (0) +O(0) 3.573e-13 + O2 1.780e-13 1.783e-13 -12.750 -12.749 0.001 (0) + O[18O] 7.101e-16 7.113e-16 -15.149 -15.148 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.006 -129.005 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.231 -127.231 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) @@ -48848,7 +48750,7 @@ O(0) 2.757e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.099 -140.098 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.325 -138.324 0.001 (0) [14C](4) 5.288e-16 H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039 (0) [14C]O2 8.892e-17 8.907e-17 -16.051 -16.050 0.001 (0) @@ -48876,23 +48778,23 @@ O(0) 2.757e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.489e-15 - O[18O] 5.478e-15 5.487e-15 -14.261 -14.261 0.001 (0) - [18O]2 5.465e-18 5.474e-18 -17.262 -17.262 0.001 (0) +[18O](0) 7.116e-16 + O[18O] 7.101e-16 7.113e-16 -15.149 -15.148 0.001 (0) + [18O]2 7.084e-19 7.096e-19 -18.150 -18.149 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.37 -127.23 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -137.24 -140.10 -2.86 [14C]H4 + [14C]H4(g) -135.46 -138.32 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.86 -18.15 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48906,14 +48808,14 @@ O(0) 2.757e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.41 -125.27 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.86 -12.75 -2.89 O2 + O[18O](g) -12.56 -15.45 -2.89 O[18O] Reaction step 84. @@ -48981,7 +48883,7 @@ Calcite 3.96e-02 R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9861 permil R(13C) CO2(aq) 1.10670e-02 -10.122 permil - R(14C) CO2(aq) 8.82858e-14 7.508 pmc + R(14C) CO2(aq) 8.82857e-14 7.508 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9861 permil R(13C) HCO3- 1.11633e-02 -1.5102 permil @@ -49001,12 +48903,12 @@ Calcite 3.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.266e-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 2.2204e-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 -1.7547e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.835e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49017,25 +48919,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.230e-16 5.215e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.352 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.855e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.561e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -49048,7 +48950,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.052 -127.051 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.322 -125.322 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -49077,13 +48979,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.261 -40.261 0.001 (0) -O(0) 2.763e-12 - O2 1.376e-12 1.378e-12 -11.861 -11.861 0.001 (0) - O[18O] 5.490e-15 5.499e-15 -14.260 -14.260 0.001 (0) +H(0) 2.966e-40 + H2 1.483e-40 1.485e-40 -39.829 -39.828 0.001 (0) +O(0) 3.773e-13 + O2 1.879e-13 1.882e-13 -12.726 -12.725 0.001 (0) + O[18O] 7.498e-16 7.511e-16 -15.125 -15.124 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.008 -129.007 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.278 -127.278 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) @@ -49103,7 +49005,7 @@ O(0) 2.763e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.106 -140.105 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.377 -138.376 0.001 (0) [14C](4) 5.230e-16 H[14C]O3- 4.224e-16 3.865e-16 -15.374 -15.413 -0.039 (0) [14C]O2 8.794e-17 8.809e-17 -16.056 -16.055 0.001 (0) @@ -49131,23 +49033,23 @@ O(0) 2.763e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.501e-15 - O[18O] 5.490e-15 5.499e-15 -14.260 -14.260 0.001 (0) - [18O]2 5.477e-18 5.486e-18 -17.261 -17.261 0.001 (0) +[18O](0) 7.513e-16 + O[18O] 7.498e-16 7.511e-16 -15.125 -15.124 0.001 (0) + [18O]2 7.480e-19 7.493e-19 -18.126 -18.125 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.42 -127.28 -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) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -137.25 -140.11 -2.86 [14C]H4 + [14C]H4(g) -135.52 -138.38 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.84 -18.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49161,14 +49063,14 @@ O(0) 2.763e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.46 -125.32 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.68 -39.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.83 -12.73 -2.89 O2 + O[18O](g) -12.53 -15.43 -2.89 O[18O] Reaction step 85. @@ -49256,12 +49158,12 @@ Calcite 4.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2689e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-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 -1.6815e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7591e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49272,25 +49174,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.173e-16 5.158e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.569 Adjusted to redox equilibrium + pe = 11.363 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.854e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.559e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -49303,7 +49205,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.063 -127.062 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.416 -125.415 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -49332,13 +49234,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.264 -40.263 0.001 (0) -O(0) 2.798e-12 - O2 1.394e-12 1.396e-12 -11.856 -11.855 0.001 (0) - O[18O] 5.561e-15 5.570e-15 -14.255 -14.254 0.001 (0) +H(0) 2.810e-40 + H2 1.405e-40 1.407e-40 -39.852 -39.852 0.001 (0) +O(0) 4.202e-13 + O2 2.093e-13 2.096e-13 -12.679 -12.679 0.001 (0) + O[18O] 8.350e-16 8.364e-16 -15.078 -15.078 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.019 -129.018 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.372 -127.371 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) @@ -49358,7 +49260,7 @@ O(0) 2.798e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.122 -140.121 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.475 -138.474 0.001 (0) [14C](4) 5.173e-16 H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.699e-17 8.713e-17 -16.061 -16.060 0.001 (0) @@ -49386,23 +49288,23 @@ O(0) 2.798e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.572e-15 - O[18O] 5.561e-15 5.570e-15 -14.255 -14.254 0.001 (0) - [18O]2 5.548e-18 5.557e-18 -17.256 -17.255 0.001 (0) +[18O](0) 8.367e-16 + O[18O] 8.350e-16 8.364e-16 -15.078 -15.078 0.001 (0) + [18O]2 8.330e-19 8.344e-19 -18.079 -18.079 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.16 -129.02 -2.86 [13C]H4 + [13C]H4(g) -124.51 -127.37 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -137.26 -140.12 -2.86 [14C]H4 + [14C]H4(g) -135.61 -138.47 -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) -14.96 -17.26 -2.29 [18O]2 + [18O]2(g) -15.79 -18.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49416,14 +49318,14 @@ O(0) 2.798e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.20 -127.06 -2.86 CH4 + CH4(g) -122.56 -125.42 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.70 -39.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.96 -11.86 -2.89 O2 - O[18O](g) -11.66 -14.56 -2.89 O[18O] + O2(g) -9.79 -12.68 -2.89 O2 + O[18O](g) -12.49 -15.38 -2.89 O[18O] Reaction step 86. @@ -49511,12 +49413,12 @@ Calcite 4.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2766e-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 -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 -1.6765e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8228e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49527,25 +49429,25 @@ 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] 6.509e-05 6.490e-05 [14C] 5.117e-16 5.102e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.569 Adjusted to redox equilibrium + pe = 11.361 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.853e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.558e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -49558,7 +49460,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.065 -127.064 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.402 -125.401 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -49587,13 +49489,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.265 -40.264 0.001 (0) -O(0) 2.806e-12 - O2 1.397e-12 1.400e-12 -11.855 -11.854 0.001 (0) - O[18O] 5.576e-15 5.585e-15 -14.254 -14.253 0.001 (0) +H(0) 2.833e-40 + H2 1.417e-40 1.419e-40 -39.849 -39.848 0.001 (0) +O(0) 4.134e-13 + O2 2.059e-13 2.062e-13 -12.686 -12.686 0.001 (0) + O[18O] 8.216e-16 8.229e-16 -15.085 -15.085 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.021 -129.020 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.358 -127.357 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) @@ -49613,7 +49515,7 @@ O(0) 2.806e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.129 -140.128 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.465 -138.465 0.001 (0) [14C](4) 5.117e-16 H[14C]O3- 4.133e-16 3.782e-16 -15.384 -15.422 -0.039 (0) [14C]O2 8.605e-17 8.619e-17 -16.065 -16.065 0.001 (0) @@ -49641,23 +49543,23 @@ O(0) 2.806e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.587e-15 - O[18O] 5.576e-15 5.585e-15 -14.254 -14.253 0.001 (0) - [18O]2 5.562e-18 5.572e-18 -17.255 -17.254 0.001 (0) +[18O](0) 8.232e-16 + O[18O] 8.216e-16 8.229e-16 -15.085 -15.085 0.001 (0) + [18O]2 8.196e-19 8.210e-19 -18.086 -18.086 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.16 -129.02 -2.86 [13C]H4 + [13C]H4(g) -124.50 -127.36 -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) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 + [14C]H4(g) -135.60 -138.46 -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) -14.96 -17.25 -2.29 [18O]2 + [18O]2(g) -15.80 -18.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49671,14 +49573,14 @@ O(0) 2.806e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.20 -127.06 -2.86 CH4 + CH4(g) -122.54 -125.40 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.70 -39.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.96 -11.85 -2.89 O2 - O[18O](g) -11.66 -14.55 -2.89 O[18O] + O2(g) -9.79 -12.69 -2.89 O2 + O[18O](g) -12.49 -15.39 -2.89 O[18O] Reaction step 87. @@ -49766,12 +49668,12 @@ Calcite 4.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2428e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2551e-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 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5952e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.808e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49782,25 +49684,25 @@ 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] 6.510e-05 6.491e-05 [14C] 5.063e-16 5.048e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.570 Adjusted to redox equilibrium + pe = 11.363 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.853e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.559e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -49813,7 +49715,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.072 -127.071 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.415 -125.414 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -49842,13 +49744,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.266 -40.265 0.001 (0) -O(0) 2.826e-12 - O2 1.408e-12 1.410e-12 -11.852 -11.851 0.001 (0) - O[18O] 5.617e-15 5.626e-15 -14.251 -14.250 0.001 (0) +H(0) 2.812e-40 + H2 1.406e-40 1.408e-40 -39.852 -39.851 0.001 (0) +O(0) 4.197e-13 + O2 2.090e-13 2.094e-13 -12.680 -12.679 0.001 (0) + O[18O] 8.341e-16 8.355e-16 -15.079 -15.078 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.028 -129.027 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.371 -127.370 0.001 (0) [13C](4) 6.510e-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) @@ -49868,7 +49770,7 @@ O(0) 2.826e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.140 -140.139 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.483 -138.483 0.001 (0) [14C](4) 5.063e-16 H[14C]O3- 4.089e-16 3.742e-16 -15.388 -15.427 -0.039 (0) [14C]O2 8.513e-17 8.527e-17 -16.070 -16.069 0.001 (0) @@ -49896,23 +49798,23 @@ O(0) 2.826e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.628e-15 - O[18O] 5.617e-15 5.626e-15 -14.251 -14.250 0.001 (0) - [18O]2 5.603e-18 5.613e-18 -17.252 -17.251 0.001 (0) +[18O](0) 8.358e-16 + O[18O] 8.341e-16 8.355e-16 -15.079 -15.078 0.001 (0) + [18O]2 8.321e-19 8.335e-19 -18.080 -18.079 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.17 -129.03 -2.86 [13C]H4 + [13C]H4(g) -124.51 -127.37 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 + [14C]H4(g) -135.62 -138.48 -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) -14.96 -17.25 -2.29 [18O]2 + [18O]2(g) -15.79 -18.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49926,14 +49828,14 @@ O(0) 2.826e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.21 -127.07 -2.86 CH4 + CH4(g) -122.55 -125.41 -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) -37.12 -40.27 -3.15 H2 + H2(g) -36.70 -39.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.96 -11.85 -2.89 O2 - O[18O](g) -11.66 -14.55 -2.89 O[18O] + O2(g) -9.79 -12.68 -2.89 O2 + O[18O](g) -12.49 -15.38 -2.89 O[18O] Reaction step 88. @@ -50021,12 +49923,12 @@ Calcite 4.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-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 -8.4377e-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 -1.7004e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7091e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50037,25 +49939,25 @@ 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] 6.510e-05 6.491e-05 [14C] 5.009e-16 4.995e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.823e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.569 Adjusted to redox equilibrium + pe = 11.357 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.849e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.560e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -50068,7 +49970,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.060 -127.059 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.363 -125.362 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -50097,13 +49999,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.263 -40.262 0.001 (0) -O(0) 2.788e-12 - O2 1.388e-12 1.391e-12 -11.858 -11.857 0.001 (0) - O[18O] 5.540e-15 5.549e-15 -14.257 -14.256 0.001 (0) +H(0) 2.898e-40 + H2 1.449e-40 1.451e-40 -39.839 -39.838 0.001 (0) +O(0) 3.951e-13 + O2 1.968e-13 1.971e-13 -12.706 -12.705 0.001 (0) + O[18O] 7.852e-16 7.865e-16 -15.105 -15.104 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.015 -129.015 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.318 -127.318 0.001 (0) [13C](4) 6.510e-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) @@ -50123,7 +50025,7 @@ O(0) 2.788e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.132 -140.132 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.435 -138.435 0.001 (0) [14C](4) 5.009e-16 H[14C]O3- 4.046e-16 3.702e-16 -15.393 -15.432 -0.039 (0) [14C]O2 8.423e-17 8.437e-17 -16.075 -16.074 0.001 (0) @@ -50151,23 +50053,23 @@ O(0) 2.788e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.551e-15 - O[18O] 5.540e-15 5.549e-15 -14.257 -14.256 0.001 (0) - [18O]2 5.526e-18 5.536e-18 -17.258 -17.257 0.001 (0) +[18O](0) 7.868e-16 + O[18O] 7.852e-16 7.865e-16 -15.105 -15.104 0.001 (0) + [18O]2 7.833e-19 7.846e-19 -18.106 -18.105 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.46 -127.32 -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) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 + [14C]H4(g) -135.57 -138.43 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.82 -18.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50181,14 +50083,14 @@ O(0) 2.788e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.20 -127.06 -2.86 CH4 + CH4(g) -122.50 -125.36 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.69 -39.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.96 -11.86 -2.89 O2 - O[18O](g) -11.66 -14.56 -2.89 O[18O] + O2(g) -9.81 -12.71 -2.89 O2 + O[18O](g) -12.51 -15.41 -2.89 O[18O] Reaction step 89. @@ -50276,12 +50178,12 @@ Calcite 4.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2807e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-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 -1.7141e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7206e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50292,25 +50194,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.957e-16 4.943e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.568 Adjusted to redox equilibrium + pe = 11.355 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.849e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.563e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -50323,7 +50225,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.051 -127.050 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.348 -125.347 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -50352,13 +50254,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.261 -40.260 0.001 (0) -O(0) 2.760e-12 - O2 1.374e-12 1.377e-12 -11.862 -11.861 0.001 (0) - O[18O] 5.484e-15 5.493e-15 -14.261 -14.260 0.001 (0) +H(0) 2.923e-40 + H2 1.461e-40 1.464e-40 -39.835 -39.835 0.001 (0) +O(0) 3.885e-13 + O2 1.935e-13 1.938e-13 -12.713 -12.713 0.001 (0) + O[18O] 7.720e-16 7.732e-16 -15.112 -15.112 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.007 -129.006 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.304 -127.303 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50378,7 +50280,7 @@ O(0) 2.760e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.128 -140.127 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.425 -138.424 0.001 (0) [14C](4) 4.957e-16 H[14C]O3- 4.004e-16 3.664e-16 -15.398 -15.436 -0.039 (0) [14C]O2 8.335e-17 8.349e-17 -16.079 -16.078 0.001 (0) @@ -50406,23 +50308,23 @@ O(0) 2.760e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.495e-15 - O[18O] 5.484e-15 5.493e-15 -14.261 -14.260 0.001 (0) - [18O]2 5.471e-18 5.480e-18 -17.262 -17.261 0.001 (0) +[18O](0) 7.735e-16 + O[18O] 7.720e-16 7.732e-16 -15.112 -15.112 0.001 (0) + [18O]2 7.701e-19 7.714e-19 -18.113 -18.113 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 + [13C]H4(g) -124.44 -127.30 -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) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 + [14C]H4(g) -135.56 -138.42 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.82 -18.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50436,14 +50338,14 @@ O(0) 2.760e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.49 -125.35 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.68 -39.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.82 -12.71 -2.89 O2 + O[18O](g) -12.52 -15.41 -2.89 O[18O] Reaction step 90. @@ -50531,12 +50433,12 @@ Calcite 4.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2743e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2528e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-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 -1.6208e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.697e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50547,25 +50449,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.906e-16 4.892e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.567 Adjusted to redox equilibrium + pe = 11.350 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.848e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.563e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -50578,7 +50480,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.047 -127.047 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.307 -125.306 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -50607,13 +50509,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.260 -40.259 0.001 (0) -O(0) 2.749e-12 - O2 1.369e-12 1.371e-12 -11.864 -11.863 0.001 (0) - O[18O] 5.463e-15 5.472e-15 -14.263 -14.262 0.001 (0) +H(0) 2.993e-40 + H2 1.496e-40 1.499e-40 -39.825 -39.824 0.001 (0) +O(0) 3.705e-13 + O2 1.845e-13 1.848e-13 -12.734 -12.733 0.001 (0) + O[18O] 7.362e-16 7.374e-16 -15.133 -15.132 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.003 -129.003 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.262 -127.262 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50633,7 +50535,7 @@ O(0) 2.749e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.129 -140.129 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.388 -138.388 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 8.249e-17 8.263e-17 -16.084 -16.083 0.001 (0) @@ -50661,23 +50563,23 @@ O(0) 2.749e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.473e-15 - O[18O] 5.463e-15 5.472e-15 -14.263 -14.262 0.001 (0) - [18O]2 5.449e-18 5.458e-18 -17.264 -17.263 0.001 (0) +[18O](0) 7.377e-16 + O[18O] 7.362e-16 7.374e-16 -15.133 -15.132 0.001 (0) + [18O]2 7.344e-19 7.356e-19 -18.134 -18.133 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 + [13C]H4(g) -124.40 -127.26 -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) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 + [14C]H4(g) -135.53 -138.39 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.84 -18.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50691,14 +50593,14 @@ O(0) 2.749e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.19 -127.05 -2.86 CH4 + CH4(g) -122.45 -125.31 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.84 -12.73 -2.89 O2 + O[18O](g) -12.54 -15.43 -2.89 O[18O] Reaction step 91. @@ -50786,12 +50688,12 @@ Calcite 4.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2745e-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 -8.4377e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6237e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6303e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50802,25 +50704,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.856e-16 4.842e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.567 Adjusted to redox equilibrium + pe = 11.349 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.847e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.564e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -50833,7 +50735,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.044 -127.044 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.301 -125.301 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -50862,13 +50764,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.259 -40.259 0.001 (0) -O(0) 2.739e-12 - O2 1.364e-12 1.367e-12 -11.865 -11.864 0.001 (0) - O[18O] 5.444e-15 5.453e-15 -14.264 -14.263 0.001 (0) +H(0) 3.002e-40 + H2 1.501e-40 1.503e-40 -39.824 -39.823 0.001 (0) +O(0) 3.683e-13 + O2 1.834e-13 1.837e-13 -12.737 -12.736 0.001 (0) + O[18O] 7.318e-16 7.330e-16 -15.136 -15.135 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.000 -129.000 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.257 -127.257 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 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50888,7 +50790,7 @@ O(0) 2.739e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.131 -140.130 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.388 -138.387 0.001 (0) [14C](4) 4.856e-16 H[14C]O3- 3.922e-16 3.589e-16 -15.406 -15.445 -0.039 (0) [14C]O2 8.165e-17 8.178e-17 -16.088 -16.087 0.001 (0) @@ -50916,23 +50818,23 @@ O(0) 2.739e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.455e-15 - O[18O] 5.444e-15 5.453e-15 -14.264 -14.263 0.001 (0) - [18O]2 5.431e-18 5.440e-18 -17.265 -17.264 0.001 (0) +[18O](0) 7.333e-16 + O[18O] 7.318e-16 7.330e-16 -15.136 -15.135 0.001 (0) + [18O]2 7.301e-19 7.313e-19 -18.137 -18.136 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 + [13C]H4(g) -124.40 -127.26 -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) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 + [14C]H4(g) -135.53 -138.39 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.85 -18.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50946,14 +50848,14 @@ O(0) 2.739e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.44 -125.30 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.84 -12.74 -2.89 O2 + O[18O](g) -12.54 -15.44 -2.89 O[18O] Reaction step 92. @@ -51041,12 +50943,12 @@ Calcite 4.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2494e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.258e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7805e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7183e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51057,25 +50959,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.807e-16 4.793e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.566 Adjusted to redox equilibrium + pe = 11.342 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.847e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.565e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51088,7 +50990,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.042 -127.041 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.245 -125.244 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -51117,13 +51019,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.259 -40.258 0.001 (0) -O(0) 2.731e-12 - O2 1.360e-12 1.362e-12 -11.866 -11.866 0.001 (0) - O[18O] 5.427e-15 5.436e-15 -14.265 -14.265 0.001 (0) +H(0) 3.100e-40 + H2 1.550e-40 1.553e-40 -39.810 -39.809 0.001 (0) +O(0) 3.452e-13 + O2 1.719e-13 1.722e-13 -12.765 -12.764 0.001 (0) + O[18O] 6.860e-16 6.871e-16 -15.164 -15.163 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.998 -128.997 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.201 -127.200 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 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51143,7 +51045,7 @@ O(0) 2.731e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.132 -140.132 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.336 -138.335 0.001 (0) [14C](4) 4.807e-16 H[14C]O3- 3.882e-16 3.552e-16 -15.411 -15.449 -0.039 (0) [14C]O2 8.082e-17 8.096e-17 -16.092 -16.092 0.001 (0) @@ -51171,23 +51073,23 @@ O(0) 2.731e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.438e-15 - O[18O] 5.427e-15 5.436e-15 -14.265 -14.265 0.001 (0) - [18O]2 5.414e-18 5.423e-18 -17.266 -17.266 0.001 (0) +[18O](0) 6.874e-16 + O[18O] 6.860e-16 6.871e-16 -15.164 -15.163 0.001 (0) + [18O]2 6.843e-19 6.855e-19 -18.165 -18.164 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 + [13C]H4(g) -124.34 -127.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 + [14C]H4(g) -135.48 -138.34 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.87 -18.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51201,14 +51103,14 @@ O(0) 2.731e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.38 -125.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.66 -39.81 -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) -8.97 -11.87 -2.89 O2 - O[18O](g) -11.67 -14.57 -2.89 O[18O] + O2(g) -9.87 -12.76 -2.89 O2 + O[18O](g) -12.57 -15.46 -2.89 O[18O] Reaction step 93. @@ -51296,12 +51198,12 @@ Calcite 4.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2632e-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 -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 -1.6734e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6775e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51312,25 +51214,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.759e-16 4.745e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.566 Adjusted to redox equilibrium + pe = 11.339 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.846e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.565e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51343,7 +51245,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.041 -127.040 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.223 -125.222 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -51372,13 +51274,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.259 -40.258 0.001 (0) -O(0) 2.729e-12 - O2 1.359e-12 1.361e-12 -11.867 -11.866 0.001 (0) - O[18O] 5.424e-15 5.433e-15 -14.266 -14.265 0.001 (0) +H(0) 3.141e-40 + H2 1.571e-40 1.573e-40 -39.804 -39.803 0.001 (0) +O(0) 3.363e-13 + O2 1.675e-13 1.678e-13 -12.776 -12.775 0.001 (0) + O[18O] 6.684e-16 6.695e-16 -15.175 -15.174 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.997 -128.996 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.179 -127.178 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 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51398,7 +51300,7 @@ O(0) 2.729e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.136 -140.136 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.318 -138.317 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 8.001e-17 8.014e-17 -16.097 -16.096 0.001 (0) @@ -51426,23 +51328,23 @@ O(0) 2.729e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.435e-15 - O[18O] 5.424e-15 5.433e-15 -14.266 -14.265 0.001 (0) - [18O]2 5.411e-18 5.420e-18 -17.267 -17.266 0.001 (0) +[18O](0) 6.697e-16 + O[18O] 6.684e-16 6.695e-16 -15.175 -15.174 0.001 (0) + [18O]2 6.668e-19 6.679e-19 -18.176 -18.175 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 + [13C]H4(g) -124.32 -127.18 -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) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 + [14C]H4(g) -135.46 -138.32 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.89 -18.18 -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] @@ -51456,14 +51358,14 @@ O(0) 2.729e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.36 -125.22 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.65 -39.80 -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) -8.97 -11.87 -2.89 O2 - O[18O](g) -11.67 -14.57 -2.89 O[18O] + O2(g) -9.88 -12.78 -2.89 O2 + O[18O](g) -12.58 -15.48 -2.89 O[18O] Reaction step 94. @@ -51551,12 +51453,12 @@ Calcite 4.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2857e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2605e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-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 -1.7061e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51567,25 +51469,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.711e-16 4.698e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.567 Adjusted to redox equilibrium + pe = 11.347 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.847e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.563e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51598,7 +51500,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.045 -127.044 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.286 -125.286 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -51627,13 +51529,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.259 -40.259 0.001 (0) -O(0) 2.741e-12 - O2 1.365e-12 1.367e-12 -11.865 -11.864 0.001 (0) - O[18O] 5.446e-15 5.455e-15 -14.264 -14.263 0.001 (0) +H(0) 3.028e-40 + H2 1.514e-40 1.516e-40 -39.820 -39.819 0.001 (0) +O(0) 3.619e-13 + O2 1.802e-13 1.805e-13 -12.744 -12.743 0.001 (0) + O[18O] 7.193e-16 7.204e-16 -15.143 -15.142 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -129.001 -129.000 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.242 -127.242 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 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51653,7 +51555,7 @@ O(0) 2.741e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.144 -140.144 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.386 -138.385 0.001 (0) [14C](4) 4.711e-16 H[14C]O3- 3.805e-16 3.482e-16 -15.420 -15.458 -0.039 (0) [14C]O2 7.922e-17 7.935e-17 -16.101 -16.100 0.001 (0) @@ -51681,23 +51583,23 @@ O(0) 2.741e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.457e-15 - O[18O] 5.446e-15 5.455e-15 -14.264 -14.263 0.001 (0) - [18O]2 5.433e-18 5.442e-18 -17.265 -17.264 0.001 (0) +[18O](0) 7.207e-16 + O[18O] 7.193e-16 7.204e-16 -15.143 -15.142 0.001 (0) + [18O]2 7.175e-19 7.187e-19 -18.144 -18.143 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 + [13C]H4(g) -124.38 -127.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 + [14C]H4(g) -135.53 -138.39 -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) -14.97 -17.26 -2.29 [18O]2 + [18O]2(g) -15.85 -18.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51711,14 +51613,14 @@ O(0) 2.741e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.43 -125.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.11 -40.26 -3.15 H2 + H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.97 -11.86 -2.89 O2 - O[18O](g) -11.67 -14.56 -2.89 O[18O] + O2(g) -9.85 -12.74 -2.89 O2 + O[18O](g) -12.55 -15.44 -2.89 O[18O] Reaction step 95. @@ -51806,12 +51708,12 @@ Calcite 4.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2525e-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 -2.4425e-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 -1.7378e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7413e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51822,25 +51724,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.665e-16 4.651e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.566 Adjusted to redox equilibrium + pe = 11.337 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.846e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.563e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51853,7 +51755,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.039 -127.038 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.203 -125.202 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -51882,13 +51784,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.258 -40.257 0.001 (0) -O(0) 2.722e-12 - O2 1.355e-12 1.358e-12 -11.868 -11.867 0.001 (0) - O[18O] 5.408e-15 5.417e-15 -14.267 -14.266 0.001 (0) +H(0) 3.178e-40 + H2 1.589e-40 1.591e-40 -39.799 -39.798 0.001 (0) +O(0) 3.286e-13 + O2 1.637e-13 1.639e-13 -12.786 -12.785 0.001 (0) + O[18O] 6.531e-16 6.542e-16 -15.185 -15.184 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.995 -128.994 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.158 -127.158 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 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51908,7 +51810,7 @@ O(0) 2.722e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.142 -140.142 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.306 -138.306 0.001 (0) [14C](4) 4.665e-16 H[14C]O3- 3.768e-16 3.448e-16 -15.424 -15.462 -0.039 (0) [14C]O2 7.844e-17 7.857e-17 -16.105 -16.105 0.001 (0) @@ -51936,23 +51838,23 @@ O(0) 2.722e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.419e-15 - O[18O] 5.408e-15 5.417e-15 -14.267 -14.266 0.001 (0) - [18O]2 5.395e-18 5.404e-18 -17.268 -17.267 0.001 (0) +[18O](0) 6.544e-16 + O[18O] 6.531e-16 6.542e-16 -15.185 -15.184 0.001 (0) + [18O]2 6.515e-19 6.526e-19 -18.186 -18.185 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 + [13C]H4(g) -124.30 -127.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 + [14C]H4(g) -135.45 -138.31 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.90 -18.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51966,14 +51868,14 @@ O(0) 2.722e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.34 -125.20 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.65 -39.80 -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) -8.97 -11.87 -2.89 O2 - O[18O](g) -11.67 -14.57 -2.89 O[18O] + O2(g) -9.89 -12.79 -2.89 O2 + O[18O](g) -12.59 -15.49 -2.89 O[18O] Reaction step 96. @@ -52045,7 +51947,7 @@ Calcite 4.56e-02 R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9844 permil R(13C) HCO3- 1.11654e-02 -1.3234 permil - R(14C) HCO3- 7.93436e-14 6.7476 pmc + R(14C) HCO3- 7.93436e-14 6.7475 pmc R(18O) CO3-2 1.99521e-03 -4.9844 permil R(13C) CO3-2 1.11494e-02 -2.7566 permil R(14C) CO3-2 7.91160e-14 6.7282 pmc @@ -52061,12 +51963,12 @@ 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 -2.2294e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-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 -1.6893e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6257e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52077,25 +51979,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 [14C] 4.620e-16 4.606e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.565 Adjusted to redox equilibrium + pe = 11.334 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.845e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.564e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52108,7 +52010,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.032 -127.031 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.182 -125.181 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -52137,13 +52039,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.256 -40.256 0.001 (0) -O(0) 2.700e-12 - O2 1.345e-12 1.347e-12 -11.871 -11.871 0.001 (0) - O[18O] 5.365e-15 5.374e-15 -14.270 -14.270 0.001 (0) +H(0) 3.215e-40 + H2 1.608e-40 1.610e-40 -39.794 -39.793 0.001 (0) +O(0) 3.210e-13 + O2 1.599e-13 1.601e-13 -12.796 -12.796 0.001 (0) + O[18O] 6.380e-16 6.390e-16 -15.195 -15.194 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.988 -128.987 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.138 -127.137 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52163,7 +52065,7 @@ O(0) 2.700e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.140 -140.139 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.290 -138.289 0.001 (0) [14C](4) 4.620e-16 H[14C]O3- 3.731e-16 3.414e-16 -15.428 -15.467 -0.039 (0) [14C]O2 7.768e-17 7.781e-17 -16.110 -16.109 0.001 (0) @@ -52191,23 +52093,23 @@ O(0) 2.700e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.376e-15 - O[18O] 5.365e-15 5.374e-15 -14.270 -14.270 0.001 (0) - [18O]2 5.352e-18 5.361e-18 -17.271 -17.271 0.001 (0) +[18O](0) 6.392e-16 + O[18O] 6.380e-16 6.390e-16 -15.195 -15.194 0.001 (0) + [18O]2 6.364e-19 6.375e-19 -18.196 -18.196 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 + [13C]H4(g) -124.28 -127.14 -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) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 + [14C]H4(g) -135.43 -138.29 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.91 -18.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52221,14 +52123,14 @@ O(0) 2.700e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.17 -127.03 -2.86 CH4 + CH4(g) -122.32 -125.18 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.64 -39.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.98 -11.87 -2.89 O2 - O[18O](g) -11.68 -14.57 -2.89 O[18O] + O2(g) -9.90 -12.80 -2.89 O2 + O[18O](g) -12.60 -15.50 -2.89 O[18O] Reaction step 97. @@ -52300,7 +52202,7 @@ Calcite 4.61e-02 R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9843 permil R(13C) HCO3- 1.11656e-02 -1.3098 permil - R(14C) HCO3- 7.85793e-14 6.6826 pmc + R(14C) HCO3- 7.85793e-14 6.6825 pmc R(18O) CO3-2 1.99521e-03 -4.9843 permil R(13C) CO3-2 1.11495e-02 -2.743 permil R(14C) CO3-2 7.83539e-14 6.6634 pmc @@ -52316,12 +52218,12 @@ 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 -2.2816e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2544e-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 -6.6613e-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 -1.6952e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.697e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52332,25 +52234,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.511e-05 6.492e-05 [14C] 4.575e-16 4.562e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.565 Adjusted to redox equilibrium + pe = 11.333 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.845e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.564e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52363,7 +52265,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.028 -127.027 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.171 -125.171 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -52392,13 +52294,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.255 -40.255 0.001 (0) -O(0) 2.689e-12 - O2 1.339e-12 1.341e-12 -11.873 -11.873 0.001 (0) - O[18O] 5.343e-15 5.352e-15 -14.272 -14.271 0.001 (0) +H(0) 3.235e-40 + H2 1.618e-40 1.620e-40 -39.791 -39.790 0.001 (0) +O(0) 3.170e-13 + O2 1.579e-13 1.581e-13 -12.802 -12.801 0.001 (0) + O[18O] 6.300e-16 6.311e-16 -15.201 -15.200 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.984 -128.983 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.127 -127.126 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52418,7 +52320,7 @@ O(0) 2.689e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.140 -140.140 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.283 -138.283 0.001 (0) [14C](4) 4.575e-16 H[14C]O3- 3.695e-16 3.381e-16 -15.432 -15.471 -0.039 (0) [14C]O2 7.693e-17 7.706e-17 -16.114 -16.113 0.001 (0) @@ -52446,23 +52348,23 @@ O(0) 2.689e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.354e-15 - O[18O] 5.343e-15 5.352e-15 -14.272 -14.271 0.001 (0) - [18O]2 5.330e-18 5.339e-18 -17.273 -17.273 0.001 (0) +[18O](0) 6.313e-16 + O[18O] 6.300e-16 6.311e-16 -15.201 -15.200 0.001 (0) + [18O]2 6.285e-19 6.295e-19 -18.202 -18.201 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.12 -128.98 -2.86 [13C]H4 + [13C]H4(g) -124.27 -127.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 + [14C]H4(g) -135.42 -138.28 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.91 -18.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52476,14 +52378,14 @@ O(0) 2.689e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.17 -127.03 -2.86 CH4 + CH4(g) -122.31 -125.17 -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) -37.10 -40.25 -3.15 H2 + H2(g) -36.64 -39.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.98 -11.87 -2.89 O2 - O[18O](g) -11.68 -14.57 -2.89 O[18O] + O2(g) -9.91 -12.80 -2.89 O2 + O[18O](g) -12.61 -15.50 -2.89 O[18O] Reaction step 98. @@ -52545,7 +52447,7 @@ Calcite 4.66e-02 R(18O) 1.99521e-03 -4.9827 permil R(13C) 1.11492e-02 -2.7739 permil - R(14C) 7.76003e-14 6.5993 pmc + R(14C) 7.76002e-14 6.5993 pmc R(18O) H2O(l) 1.99521e-03 -4.9842 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil @@ -52571,12 +52473,12 @@ 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 -2.2782e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-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 -1.6754e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7456e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52587,25 +52489,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.511e-05 6.492e-05 [14C] 4.531e-16 4.518e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.566 Adjusted to redox equilibrium + pe = 11.337 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.847e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.563e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52618,7 +52520,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.039 -127.038 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.206 -125.205 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -52647,13 +52549,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.258 -40.257 0.001 (0) -O(0) 2.723e-12 - O2 1.356e-12 1.358e-12 -11.868 -11.867 0.001 (0) - O[18O] 5.411e-15 5.420e-15 -14.267 -14.266 0.001 (0) +H(0) 3.171e-40 + H2 1.585e-40 1.588e-40 -39.800 -39.799 0.001 (0) +O(0) 3.300e-13 + O2 1.643e-13 1.646e-13 -12.784 -12.784 0.001 (0) + O[18O] 6.558e-16 6.569e-16 -15.183 -15.183 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.995 -128.994 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.162 -127.161 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52673,7 +52575,7 @@ O(0) 2.723e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.156 -140.155 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.323 -138.322 0.001 (0) [14C](4) 4.531e-16 H[14C]O3- 3.660e-16 3.349e-16 -15.436 -15.475 -0.039 (0) [14C]O2 7.620e-17 7.632e-17 -16.118 -16.117 0.001 (0) @@ -52701,23 +52603,23 @@ O(0) 2.723e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.422e-15 - O[18O] 5.411e-15 5.420e-15 -14.267 -14.266 0.001 (0) - [18O]2 5.398e-18 5.407e-18 -17.268 -17.267 0.001 (0) +[18O](0) 6.571e-16 + O[18O] 6.558e-16 6.569e-16 -15.183 -15.183 0.001 (0) + [18O]2 6.542e-19 6.553e-19 -18.184 -18.184 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 + [13C]H4(g) -124.30 -127.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -137.29 -140.15 -2.86 [14C]H4 + [14C]H4(g) -135.46 -138.32 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.89 -18.18 -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] @@ -52731,14 +52633,14 @@ O(0) 2.723e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.35 -125.21 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.65 -39.80 -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) -8.97 -11.87 -2.89 O2 - O[18O](g) -11.67 -14.57 -2.89 O[18O] + O2(g) -9.89 -12.78 -2.89 O2 + O[18O](g) -12.59 -15.48 -2.89 O[18O] Reaction step 99. @@ -52826,12 +52728,12 @@ 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 -2.2551e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2909e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-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 -1.6993e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7676e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52842,25 +52744,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.511e-05 6.492e-05 [14C] 4.489e-16 4.476e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.565 Adjusted to redox equilibrium + pe = 11.332 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.847e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.564e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52873,7 +52775,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.030 -127.030 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.170 -125.169 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -52902,13 +52804,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.256 -40.255 0.001 (0) -O(0) 2.696e-12 - O2 1.342e-12 1.345e-12 -11.872 -11.871 0.001 (0) - O[18O] 5.357e-15 5.366e-15 -14.271 -14.270 0.001 (0) +H(0) 3.237e-40 + H2 1.619e-40 1.621e-40 -39.791 -39.790 0.001 (0) +O(0) 3.166e-13 + O2 1.577e-13 1.579e-13 -12.802 -12.802 0.001 (0) + O[18O] 6.292e-16 6.302e-16 -15.201 -15.200 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.986 -128.986 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.126 -127.125 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52928,7 +52830,7 @@ O(0) 2.696e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.151 -140.150 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.291 -138.290 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 7.548e-17 7.560e-17 -16.122 -16.121 0.001 (0) @@ -52956,23 +52858,23 @@ O(0) 2.696e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.367e-15 - O[18O] 5.357e-15 5.366e-15 -14.271 -14.270 0.001 (0) - [18O]2 5.344e-18 5.353e-18 -17.272 -17.271 0.001 (0) +[18O](0) 6.305e-16 + O[18O] 6.292e-16 6.302e-16 -15.201 -15.200 0.001 (0) + [18O]2 6.277e-19 6.287e-19 -18.202 -18.202 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 + [13C]H4(g) -124.27 -127.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -137.29 -140.15 -2.86 [14C]H4 + [14C]H4(g) -135.43 -138.29 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.91 -18.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52986,14 +52888,14 @@ O(0) 2.696e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.17 -127.03 -2.86 CH4 + CH4(g) -122.31 -125.17 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.64 -39.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -8.98 -11.87 -2.89 O2 - O[18O](g) -11.68 -14.57 -2.89 O[18O] + O2(g) -9.91 -12.80 -2.89 O2 + O[18O](g) -12.61 -15.50 -2.89 O[18O] Reaction step 100. @@ -53081,12 +52983,12 @@ 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 -2.275e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-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 -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 -1.6868e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7563e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53097,25 +52999,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles + C 5.840e-03 5.822e-03 + Ca 2.451e-03 2.444e-03 [13C] 6.511e-05 6.492e-05 [14C] 4.447e-16 4.434e-16 [18O] 1.109e-01 1.106e-01 - C 5.840e-03 5.822e-03 - Ca 2.451e-03 2.444e-03 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.566 Adjusted to redox equilibrium + pe = 11.340 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.847e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.564e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -53128,7 +53030,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -127.040 -127.039 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.233 -125.232 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -53157,13 +53059,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.258 -40.258 0.001 (0) -O(0) 2.726e-12 - O2 1.358e-12 1.360e-12 -11.867 -11.866 0.001 (0) - O[18O] 5.418e-15 5.427e-15 -14.266 -14.265 0.001 (0) +H(0) 3.123e-40 + H2 1.562e-40 1.564e-40 -39.806 -39.806 0.001 (0) +O(0) 3.402e-13 + O2 1.694e-13 1.697e-13 -12.771 -12.770 0.001 (0) + O[18O] 6.761e-16 6.772e-16 -15.170 -15.169 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.996 -128.995 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.188 -127.188 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -53183,7 +53085,7 @@ O(0) 2.726e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -140.165 -140.164 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.357 -138.356 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 7.477e-17 7.489e-17 -16.126 -16.126 0.001 (0) @@ -53211,23 +53113,23 @@ O(0) 2.726e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.429e-15 - O[18O] 5.418e-15 5.427e-15 -14.266 -14.265 0.001 (0) - [18O]2 5.405e-18 5.414e-18 -17.267 -17.267 0.001 (0) +[18O](0) 6.774e-16 + O[18O] 6.761e-16 6.772e-16 -15.170 -15.169 0.001 (0) + [18O]2 6.744e-19 6.756e-19 -18.171 -18.170 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 + [13C]H4(g) -124.33 -127.19 -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) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -137.30 -140.16 -2.86 [14C]H4 + [14C]H4(g) -135.50 -138.36 -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) -14.98 -17.27 -2.29 [18O]2 + [18O]2(g) -15.88 -18.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53241,14 +53143,14 @@ O(0) 2.726e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -124.18 -127.04 -2.86 CH4 + CH4(g) -122.37 -125.23 -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) -37.11 -40.26 -3.15 H2 + H2(g) -36.66 -39.81 -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) -8.97 -11.87 -2.89 O2 - O[18O](g) -11.67 -14.57 -2.89 O[18O] + O2(g) -9.88 -12.77 -2.89 O2 + O[18O](g) -12.58 -15.47 -2.89 O[18O] ------------------ diff --git a/ex21_radial.out b/ex21_radial.out index 7d41fbd4..87b129ce 100644 --- a/ex21_radial.out +++ b/ex21_radial.out @@ -460,7 +460,7 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 C(4) 4.788e-04 - HCO3- 3.789e-04 2.694e-04 -3.421 -3.570 -0.148 24.15 + HCO3- 3.789e-04 2.694e-04 -3.421 -3.570 -0.148 24.16 CaHCO3+ 3.068e-05 2.182e-05 -4.513 -4.661 -0.148 (0) NaHCO3 2.379e-05 2.588e-05 -4.624 -4.587 0.037 (0) MgHCO3+ 1.977e-05 1.447e-05 -4.704 -4.840 -0.136 (0) @@ -468,34 +468,34 @@ C(4) 4.788e-04 CaCO3 4.698e-06 5.110e-06 -5.328 -5.292 0.037 (0) MgCO3 1.900e-06 2.067e-06 -5.721 -5.685 0.037 (0) NaCO3- 1.895e-06 1.387e-06 -5.722 -5.858 -0.136 (0) - CO3-2 1.889e-06 4.825e-07 -5.724 -6.316 -0.593 -3.93 + CO3-2 1.889e-06 4.825e-07 -5.724 -6.316 -0.593 -3.87 SrHCO3+ 6.950e-07 4.941e-07 -6.158 -6.306 -0.148 (0) SrCO3 3.428e-08 3.729e-08 -7.465 -7.428 0.037 (0) Ca 2.580e-02 - Ca+2 2.357e-02 6.553e-03 -1.628 -2.184 -0.556 -17.86 + Ca+2 2.357e-02 6.553e-03 -1.628 -2.184 -0.556 -17.81 CaSO4 2.192e-03 2.384e-03 -2.659 -2.623 0.037 (0) CaHCO3+ 3.068e-05 2.182e-05 -4.513 -4.661 -0.148 (0) CaCO3 4.698e-06 5.110e-06 -5.328 -5.292 0.037 (0) CaOH+ 5.856e-08 4.286e-08 -7.232 -7.368 -0.136 (0) CaHSO4+ 4.678e-10 3.423e-10 -9.330 -9.466 -0.136 (0) Cl 3.000e-01 - Cl- 3.000e-01 2.002e-01 -0.523 -0.699 -0.176 17.78 + Cl- 3.000e-01 2.002e-01 -0.523 -0.699 -0.176 17.79 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 (0) Hto 1.140e-06 Hto 1.140e-06 1.140e-06 -5.943 -5.943 0.000 (0) K 1.610e-03 - K+ 1.592e-03 1.062e-03 -2.798 -2.974 -0.176 8.94 + K+ 1.592e-03 1.062e-03 -2.798 -2.974 -0.176 8.95 KSO4- 1.830e-05 1.339e-05 -4.738 -4.873 -0.136 (0) KOH 1.334e-10 1.452e-10 -9.875 -9.838 0.037 (0) Mg 1.690e-02 - Mg+2 1.512e-02 4.629e-03 -1.821 -2.335 -0.514 -21.11 + Mg+2 1.512e-02 4.629e-03 -1.821 -2.335 -0.514 -21.05 MgSO4 1.760e-03 1.914e-03 -2.754 -2.718 0.037 (0) MgHCO3+ 1.977e-05 1.447e-05 -4.704 -4.840 -0.136 (0) MgCO3 1.900e-06 2.067e-06 -5.721 -5.685 0.037 (0) MgOH+ 7.546e-07 5.522e-07 -6.122 -6.258 -0.136 (0) Na 2.400e-01 - Na+ 2.378e-01 1.708e-01 -0.624 -0.767 -0.144 -1.34 + Na+ 2.378e-01 1.708e-01 -0.624 -0.767 -0.144 -1.33 NaSO4- 2.146e-03 1.571e-03 -2.668 -2.804 -0.136 (0) NaHCO3 2.379e-05 2.588e-05 -4.624 -4.587 0.037 (0) NaCO3- 1.895e-06 1.387e-06 -5.722 -5.858 -0.136 (0) @@ -503,7 +503,7 @@ Na 2.400e-01 O(0) 2.437e-04 O2 1.219e-04 1.325e-04 -3.914 -3.878 0.037 (0) S(6) 1.410e-02 - SO4-2 7.942e-03 1.858e-03 -2.100 -2.731 -0.631 13.84 + SO4-2 7.942e-03 1.858e-03 -2.100 -2.731 -0.631 13.89 CaSO4 2.192e-03 2.384e-03 -2.659 -2.623 0.037 (0) NaSO4- 2.146e-03 1.571e-03 -2.668 -2.804 -0.136 (0) MgSO4 1.760e-03 1.914e-03 -2.754 -2.718 0.037 (0) @@ -512,7 +512,7 @@ S(6) 1.410e-02 HSO4- 5.938e-09 4.346e-09 -8.226 -8.362 -0.136 (0) CaHSO4+ 4.678e-10 3.423e-10 -9.330 -9.466 -0.136 (0) Sr 5.050e-04 - Sr+2 4.625e-04 1.284e-04 -3.335 -3.891 -0.557 -18.51 + Sr+2 4.625e-04 1.284e-04 -3.335 -3.891 -0.557 -18.45 SrSO4 4.177e-05 4.543e-05 -4.379 -4.343 0.037 (0) SrHCO3+ 6.950e-07 4.941e-07 -6.158 -6.306 -0.148 (0) SrCO3 3.428e-08 3.729e-08 -7.465 -7.428 0.037 (0) diff --git a/ex3.out b/ex3.out index 01e64343..55410a06 100644 --- a/ex3.out +++ b/ex3.out @@ -102,7 +102,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 -----------------------------Solution composition------------------------------ @@ -137,8 +137,8 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 (0) H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 6.287e-25 - CH4 6.287e-25 6.294e-25 -24.202 -24.201 0.000 (0) +C(-4) 6.268e-25 + CH4 6.268e-25 6.275e-25 -24.203 -24.202 0.000 (0) C(4) 3.622e-03 HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.29 CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 (0) @@ -150,17 +150,17 @@ Ca 1.646e-03 CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 (0) CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 (0) CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 (0) -H(0) 7.408e-15 - H2 3.704e-15 3.708e-15 -14.431 -14.431 0.000 (0) +H(0) 7.402e-15 + H2 3.701e-15 3.705e-15 -14.432 -14.431 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.519 -63.518 0.000 (0) + O2 0.000e+00 0.000e+00 -63.518 -63.518 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -21.34 -24.20 -2.86 CH4 CO2(g) -2.00 -3.47 -1.47 CO2 H2(g) -11.28 -14.43 -3.15 H2 @@ -244,38 +244,38 @@ Initial solution 2. Seawater H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 C(4) 2.180e-03 - HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.32 + HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.35 MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0) NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0) MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0) NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0) CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0) - CO3-2 3.821e-05 7.960e-06 -4.418 -5.099 -0.681 -3.65 + CO3-2 3.821e-05 7.960e-06 -4.418 -5.099 -0.681 -3.52 CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 (0) Ca 1.066e-02 - Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -17.70 + Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -17.57 CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0) CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 (0) CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 17.85 + Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 17.88 H(0) 5.515e-37 H2 2.757e-37 3.221e-37 -36.559 -36.492 0.067 (0) K 1.058e-02 - K+ 1.041e-02 6.495e-03 -1.982 -2.187 -0.205 9.06 + K+ 1.041e-02 6.495e-03 -1.982 -2.187 -0.205 9.09 KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0) KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 (0) Mg 5.507e-02 - Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -21.02 + Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -20.89 MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0) MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0) MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127 (0) Na 4.854e-01 - Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -1.18 + Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -1.15 NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0) NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0) @@ -283,7 +283,7 @@ Na 4.854e-01 O(0) 6.614e-20 O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 (0) S(6) 2.926e-02 - SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 14.11 + SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 14.24 MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) @@ -367,7 +367,7 @@ Mixture 1. ----------------------------Description of solution---------------------------- pH = 7.351 Charge balance - pe = 10.428 Adjusted to redox equilibrium + pe = -1.788 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18679 Density (g/cm3) = 1.00531 Activity of water = 0.994 @@ -378,7 +378,7 @@ Mixture 1. Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 17 + Iterations = 11 Total H = 1.110131e+02 Total O = 5.554960e+01 @@ -390,53 +390,53 @@ Mixture 1. OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 (0) H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.550 -121.529 0.021 (0) +C(-4) 1.491e-24 + CH4 1.491e-24 1.564e-24 -23.827 -23.806 0.021 (0) C(4) 3.189e-03 - HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 24.50 + HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 24.71 CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 (0) MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0) NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0) CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0) MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0) - CO3-2 6.803e-06 2.082e-06 -5.167 -5.682 -0.514 -2.93 + CO3-2 6.803e-06 2.082e-06 -5.167 -5.682 -0.514 -2.09 NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0) CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0) Ca 4.350e-03 - Ca+2 3.928e-03 1.250e-03 -2.406 -2.903 -0.497 -16.98 + Ca+2 3.928e-03 1.250e-03 -2.406 -2.903 -0.497 -16.14 CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0) CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0) CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0) CaOH+ 6.204e-09 4.622e-09 -8.207 -8.335 -0.128 (0) CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 -H(0) 3.749e-39 - H2 1.874e-39 1.967e-39 -38.727 -38.706 0.021 (0) + Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.24 +H(0) 1.011e-14 + H2 5.055e-15 5.304e-15 -14.296 -14.275 0.021 (0) K 3.173e-03 - K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.24 + K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.45 KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 (0) KOH 1.639e-10 1.720e-10 -9.785 -9.764 0.021 (0) Mg 1.652e-02 - Mg+2 1.460e-02 4.968e-03 -1.836 -2.304 -0.468 -20.30 + Mg+2 1.460e-02 4.968e-03 -1.836 -2.304 -0.468 -19.46 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0) MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0) MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0) MgOH+ 5.396e-07 4.020e-07 -6.268 -6.396 -0.128 (0) Na 1.456e-01 - Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 + Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -0.79 NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0) NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0) NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0) NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 (0) -O(0) 2.031e-15 - O2 1.015e-15 1.065e-15 -14.993 -14.973 0.021 (0) -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.564 -118.717 -0.153 (0) - H2S 0.000e+00 0.000e+00 -119.147 -119.126 0.021 (0) - S-2 0.000e+00 0.000e+00 -123.753 -124.284 -0.532 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.855 -63.834 0.021 (0) +S(-2) 1.820e-21 + HS- 1.442e-21 1.015e-21 -20.841 -20.994 -0.153 (0) + H2S 3.773e-22 3.959e-22 -21.423 -21.402 0.021 (0) + S-2 9.352e-27 2.749e-27 -26.029 -26.561 -0.532 (0) S(6) 8.777e-03 - SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 14.83 + SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 15.67 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0) NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0) CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0) @@ -455,22 +455,22 @@ Si 2.215e-05 Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.25 -8.58 -8.34 CaCO3 Calcite -0.10 -8.58 -8.48 CaCO3 - CH4(g) -118.67 -121.53 -2.86 CH4 + CH4(g) -20.95 -23.81 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4 CO2(g) -2.23 -3.70 -1.47 CO2 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -35.56 -38.71 -3.15 H2 + H2(g) -11.13 -14.28 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -118.13 -119.13 -1.00 H2S + H2S(g) -20.41 -21.40 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -12.08 -14.97 -2.89 O2 + O2(g) -60.94 -63.83 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.45 -83.57 4.88 S + Sulfur -15.16 -10.28 4.88 S Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2 @@ -508,8 +508,8 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02 -Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02 +Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 -----------------------------Solution composition------------------------------ @@ -527,7 +527,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 ----------------------------Description of solution---------------------------- pH = 7.056 Charge balance - pe = 10.723 Adjusted to redox equilibrium + pe = 10.955 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18723 Density (g/cm3) = 1.00538 Activity of water = 0.994 @@ -538,7 +538,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 5 + Iterations = 14 Total H = 1.110131e+02 Total O = 5.554912e+01 @@ -551,52 +551,52 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.312 -121.291 0.021 (0) + CH4 0.000e+00 0.000e+00 -123.165 -123.144 0.021 (0) C(4) 3.029e-03 - HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 24.50 + HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 24.72 CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 (0) CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0) NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0) MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) - CO3-2 3.109e-06 9.513e-07 -5.507 -6.022 -0.514 -2.93 + CO3-2 3.109e-06 9.513e-07 -5.507 -6.022 -0.514 -2.07 NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0) MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0) Ca 1.213e-02 - Ca+2 1.095e-02 3.482e-03 -1.961 -2.458 -0.497 -16.98 + Ca+2 1.095e-02 3.482e-03 -1.961 -2.458 -0.497 -16.12 CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0) CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CaOH+ 8.774e-09 6.537e-09 -8.057 -8.185 -0.128 (0) CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 -H(0) 3.726e-39 - H2 1.863e-39 1.955e-39 -38.730 -38.709 0.021 (0) + Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.25 +H(0) 1.282e-39 + H2 6.411e-40 6.727e-40 -39.193 -39.172 0.021 (0) K 3.173e-03 - K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 9.24 + K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 9.46 KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 (0) KOH 8.319e-11 8.729e-11 -10.080 -10.059 0.021 (0) Mg 8.585e-03 - Mg+2 7.582e-03 2.579e-03 -2.120 -2.588 -0.468 -20.30 + Mg+2 7.582e-03 2.579e-03 -2.120 -2.588 -0.468 -19.44 MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0) MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0) MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0) MgOH+ 1.422e-07 1.059e-07 -6.847 -6.975 -0.128 (0) Na 1.456e-01 - Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 + Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -0.78 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0) NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0) NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0) NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 (0) -O(0) 2.055e-15 - O2 1.027e-15 1.078e-15 -14.988 -14.967 0.021 (0) +O(0) 1.735e-14 + O2 8.676e-15 9.103e-15 -14.062 -14.041 0.021 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.272 -118.424 -0.153 (0) - H2S 0.000e+00 0.000e+00 -118.560 -118.539 0.021 (0) - S-2 0.000e+00 0.000e+00 -123.754 -124.286 -0.532 (0) + HS- 0.000e+00 0.000e+00 -120.125 -120.277 -0.153 (0) + H2S 0.000e+00 0.000e+00 -120.413 -120.392 0.021 (0) + S-2 0.000e+00 0.000e+00 -125.607 -126.139 -0.532 (0) S(6) 8.777e-03 - SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 14.83 + SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 15.69 NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0) CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0) MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0) @@ -614,23 +614,23 @@ Si 2.215e-05 Anhydrite -0.89 -5.25 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -118.43 -121.29 -2.86 CH4 + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -120.28 -123.14 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 CO2(g) -1.98 -3.45 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O - H2(g) -35.56 -38.71 -3.15 H2 + H2(g) -36.02 -39.17 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -117.54 -118.54 -1.00 H2S + H2S(g) -119.39 -120.39 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -12.08 -14.97 -2.89 O2 + O2(g) -11.15 -14.04 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -87.86 -82.98 4.88 S + Sulfur -89.25 -84.37 4.88 S Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 @@ -667,7 +667,7 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 -----------------------------Solution composition------------------------------ @@ -685,7 +685,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 ----------------------------Description of solution---------------------------- pH = 7.442 Charge balance - pe = 10.336 Adjusted to redox equilibrium + pe = 10.570 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18683 Density (g/cm3) = 1.00531 Activity of water = 0.994 @@ -696,7 +696,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 3 + Iterations = 14 Total H = 1.110131e+02 Total O = 5.554972e+01 @@ -709,52 +709,52 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.635 -121.614 0.021 (0) + CH4 0.000e+00 0.000e+00 -123.509 -123.488 0.021 (0) C(4) 3.229e-03 - HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 24.50 + HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 24.72 MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0) CO2 1.576e-04 1.653e-04 -3.803 -3.782 0.021 (0) NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0) CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0) MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0) - CO3-2 8.587e-06 2.628e-06 -5.066 -5.580 -0.514 -2.93 + CO3-2 8.587e-06 2.628e-06 -5.066 -5.580 -0.514 -2.07 NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) Ca 4.390e-03 - Ca+2 3.963e-03 1.261e-03 -2.402 -2.899 -0.497 -16.98 + Ca+2 3.963e-03 1.261e-03 -2.402 -2.899 -0.497 -16.12 CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0) CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CaOH+ 7.728e-09 5.758e-09 -8.112 -8.240 -0.128 (0) CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 -H(0) 3.743e-39 - H2 1.871e-39 1.963e-39 -38.728 -38.707 0.021 (0) + Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.25 +H(0) 1.273e-39 + H2 6.363e-40 6.677e-40 -39.196 -39.175 0.021 (0) K 3.173e-03 - K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.24 + K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.46 KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 (0) KOH 2.025e-10 2.124e-10 -9.694 -9.673 0.021 (0) Mg 1.652e-02 - Mg+2 1.460e-02 4.966e-03 -1.836 -2.304 -0.468 -20.30 + Mg+2 1.460e-02 4.966e-03 -1.836 -2.304 -0.468 -19.44 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0) MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0) MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0) MgOH+ 6.661e-07 4.963e-07 -6.176 -6.304 -0.128 (0) Na 1.456e-01 - Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 + Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -0.78 NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0) NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0) NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0) NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 (0) -O(0) 2.037e-15 - O2 1.018e-15 1.069e-15 -14.992 -14.971 0.021 (0) +O(0) 1.761e-14 + O2 8.807e-15 9.241e-15 -14.055 -14.034 0.021 (0) S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.659 -118.812 -0.153 (0) - H2S 0.000e+00 0.000e+00 -119.333 -119.312 0.021 (0) - S-2 0.000e+00 0.000e+00 -123.755 -124.287 -0.532 (0) + HS- 0.000e+00 0.000e+00 -120.533 -120.685 -0.153 (0) + H2S 0.000e+00 0.000e+00 -121.207 -121.186 0.021 (0) + S-2 0.000e+00 0.000e+00 -125.629 -126.161 -0.532 (0) S(6) 8.777e-03 - SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 14.83 + SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 15.69 MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0) NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0) CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0) @@ -772,23 +772,23 @@ Si 2.215e-05 Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -118.75 -121.61 -2.86 CH4 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -120.63 -123.49 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -35.56 -38.71 -3.15 H2 + H2(g) -36.03 -39.18 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -118.32 -119.31 -1.00 H2S + H2S(g) -120.19 -121.19 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -12.08 -14.97 -2.89 O2 + O2(g) -11.14 -14.03 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.64 -83.76 4.88 S + Sulfur -90.04 -85.16 4.88 S Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 diff --git a/ex4.out b/ex4.out index a0829a96..70eb164a 100644 --- a/ex4.out +++ b/ex4.out @@ -218,7 +218,7 @@ Reaction 1. Temperature (deg C) = 25.00 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 - Iterations = 32 + Iterations = 30 Total H = 5.552525e+00 Total O = 2.776344e+00 @@ -234,37 +234,37 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 (0) C(4) 2.183e-04 CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000 (0) - HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 24.29 + HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 24.30 CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0) MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0) NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0) - CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 -3.77 + CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 -3.75 CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0) MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0) NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 (0) Ca 1.916e-04 - Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 -17.82 + Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 -17.80 CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0) CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 (0) CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0) CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019 (0) CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0) Cl 1.331e-04 - Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 17.82 + Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 17.83 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 (0) K 1.841e-05 - K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.03 + K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.04 KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 (0) KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000 (0) Mg 3.536e-05 - Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 -21.14 + Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 -21.12 MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0) MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0) MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019 (0) MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 17.86 + NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 17.87 NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 (0) NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 (0) N(0) 4.751e-04 @@ -272,9 +272,9 @@ N(0) 4.751e-04 N(3) 2.623e-15 NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 (0) N(5) 1.601e-04 - NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 28.99 + NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.00 Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.21 + Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.20 NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 (0) NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0) NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000 (0) @@ -286,7 +286,7 @@ S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 (0) S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) S(6) 2.706e-04 - SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 13.99 + SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 14.01 HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019 (0) CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0) MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0) @@ -374,7 +374,7 @@ Mixture 1. Temperature (deg C) = 25.00 Electrical balance (eq) = 5.162e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 - Iterations = 0 + Iterations = 6 Total H = 1.110505e+02 Total O = 5.552687e+01 @@ -390,37 +390,37 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 (0) C(4) 2.183e-04 CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000 (0) - HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 24.29 + HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 24.33 CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0) MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0) NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0) - CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 -3.77 + CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 -3.63 CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0) MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0) NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 (0) Ca 1.916e-04 - Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 -17.82 + Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 -17.68 CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0) CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 (0) CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0) CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019 (0) CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0) Cl 1.331e-04 - Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 17.82 + Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 17.86 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 (0) K 1.841e-05 - K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.03 + K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.07 KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 (0) KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000 (0) Mg 3.536e-05 - Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 -21.14 + Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 -21.00 MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0) MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0) MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019 (0) MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 17.86 + NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 17.90 NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 (0) NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 (0) N(0) 4.751e-04 @@ -428,9 +428,9 @@ N(0) 4.751e-04 N(3) 2.623e-15 NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 (0) N(5) 1.601e-04 - NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 28.99 + NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.03 Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.21 + Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.17 NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 (0) NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0) NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000 (0) @@ -442,7 +442,7 @@ S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 (0) S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) S(6) 2.706e-04 - SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 13.99 + SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 14.13 HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019 (0) CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0) MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0) diff --git a/ex5.out b/ex5.out index 8acffaa4..86384eb9 100644 --- a/ex5.out +++ b/ex5.out @@ -142,9 +142,9 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04 Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08 Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 +Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 -----------------------------Solution composition------------------------------ @@ -250,7 +250,7 @@ S(6) 6.057e-08 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -4.32 -8.23 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O H2(g) -6.67 -9.82 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -259,7 +259,7 @@ S(6) 6.057e-08 Mackinawite -3.59 -8.23 -4.65 FeS Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O O2(g) -69.84 -72.74 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.07 -12.96 -10.89 FeCO3 Sulfur -8.19 -3.30 4.88 S @@ -293,9 +293,9 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04 Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 +Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 -----------------------------Solution composition------------------------------ @@ -320,9 +320,9 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Total alkalinity (eq/kg) = 7.887e-04 Total CO2 (mol/kg) = 7.859e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.086e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 27 Total H = 1.110122e+02 Total O = 5.551018e+01 @@ -422,7 +422,7 @@ S(6) 5.333e-04 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.14 -9.06 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH + Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O H2(g) -7.77 -10.92 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -432,7 +432,7 @@ S(6) 5.333e-04 Mackinawite -4.41 -9.06 -4.65 FeS Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O O2(g) -67.65 -70.54 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.62 -13.51 -10.89 FeCO3 Sulfur -7.36 -2.48 4.88 S @@ -468,7 +468,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 -----------------------------Solution composition------------------------------ @@ -605,7 +605,7 @@ S(6) 2.667e-03 Mackinawite -4.60 -9.25 -4.65 FeS Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O O2(g) -67.14 -70.03 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.75 -13.64 -10.89 FeCO3 Sulfur -7.17 -2.29 4.88 S @@ -638,10 +638,10 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 Gypsum -0.65 -5.23 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 -----------------------------Solution composition------------------------------ @@ -666,7 +666,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Total alkalinity (eq/kg) = 4.522e-04 Total CO2 (mol/kg) = 4.540e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -9.139e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110098e+02 @@ -763,7 +763,7 @@ S(6) 5.333e-03 Anhydrite -0.87 -5.23 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -10.25 -13.11 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 @@ -778,7 +778,7 @@ S(6) 5.333e-03 Mackinawite -4.68 -9.33 -4.65 FeS Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O O2(g) -66.92 -69.81 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.81 -13.70 -10.89 FeCO3 Sulfur -7.09 -2.21 4.88 S @@ -811,10 +811,10 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.582e-02 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-02 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-02 Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 Gypsum -0.03 -4.61 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 -----------------------------Solution composition------------------------------ @@ -839,9 +839,9 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 Total alkalinity (eq/kg) = 3.507e-04 Total CO2 (mol/kg) = 3.535e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.021e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 30 Total H = 1.110044e+02 Total O = 5.556710e+01 @@ -936,7 +936,7 @@ S(6) 1.600e-02 Anhydrite -0.25 -4.61 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -10.91 -13.77 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 @@ -951,7 +951,7 @@ S(6) 1.600e-02 Mackinawite -4.81 -9.45 -4.65 FeS Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O O2(g) -66.59 -69.48 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 Sulfur -6.97 -2.08 4.88 S @@ -985,7 +985,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02 Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 Gypsum -0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03 Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 @@ -1012,9 +1012,9 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 Total alkalinity (eq/kg) = 3.499e-04 Total CO2 (mol/kg) = 3.526e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.203e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Electrical balance (eq) = 6.715e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 Total H = 1.109631e+02 Total O = 5.555309e+01 @@ -1114,7 +1114,7 @@ S(6) 1.767e-02 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.54 -9.46 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH + Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -8.31 -11.46 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O diff --git a/ex6.out b/ex6.out index d7ed5103..ad79d3b4 100644 --- a/ex6.out +++ b/ex6.out @@ -150,7 +150,7 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 +Gibbsite -0.00 8.05 8.05 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.671e-08 K-feldspar -14.68 -13.81 0.88 0.000e+00 0 0.000e+00 K-mica -10.68 2.29 12.97 0.000e+00 0 0.000e+00 @@ -167,7 +167,7 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.006 Charge balance - pe = 11.468 Adjusted to redox equilibrium + pe = 10.929 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -177,9 +177,9 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.300e-17 + Electrical balance (eq) = -3.372e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -197,13 +197,13 @@ Al 2.671e-08 Al(OH)2+ 8.597e-10 8.594e-10 -9.066 -9.066 -0.000 (0) AlOH+2 1.083e-11 1.081e-11 -10.965 -10.966 -0.001 (0) Al+3 1.077e-13 1.073e-13 -12.968 -12.969 -0.002 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.099 -40.099 0.000 (0) +H(0) 1.911e-39 + H2 9.553e-40 9.553e-40 -39.020 -39.020 0.000 (0) K 2.671e-08 K+ 2.671e-08 2.670e-08 -7.573 -7.574 -0.000 9.03 KOH 9.388e-16 9.388e-16 -15.027 -15.027 0.000 (0) -O(0) 1.314e-12 - O2 6.572e-13 6.572e-13 -12.182 -12.182 0.000 (0) +O(0) 9.137e-15 + O2 4.568e-15 4.568e-15 -14.340 -14.340 0.000 (0) Si 8.013e-08 H4SiO4 8.001e-08 8.001e-08 -7.097 -7.097 0.000 56.00 H3SiO4- 1.197e-10 1.196e-10 -9.922 -9.922 -0.000 (0) @@ -215,13 +215,13 @@ Si 8.013e-08 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.55 -7.10 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.95 -40.10 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -35.87 -39.02 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -14.68 -13.81 0.88 KAlSi3O8 K-mica -10.68 2.29 12.97 KAl3Si3O10(OH)2 Kaolinite -3.80 1.90 5.71 Al2Si2O5(OH)4 - O2(g) -9.29 -12.18 -2.89 O2 + O2(g) -11.45 -14.34 -2.89 O2 Quartz -3.12 -7.10 -3.98 SiO2 SiO2(a) -4.39 -7.10 -2.71 SiO2 @@ -264,10 +264,10 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 1.782e-06 1.782e-06 +Gibbsite 0.00 8.05 8.05 0.000e+00 1.782e-06 1.782e-06 K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00 K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 +Kaolinite 0.00 5.71 5.71 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.179e-06 -----------------------------Solution composition------------------------------ @@ -281,7 +281,7 @@ Kaolinite -0.00 5.71 5.71 ----------------------------Description of solution---------------------------- pH = 8.212 Charge balance - pe = 9.894 Adjusted to redox equilibrium + pe = 9.696 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -291,9 +291,9 @@ Kaolinite -0.00 5.71 5.71 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.876e-15 + Electrical balance (eq) = -3.137e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -311,13 +311,13 @@ Al 3.968e-07 Al(OH)2+ 5.352e-11 5.343e-11 -10.271 -10.272 -0.001 (0) AlOH+2 4.208e-14 4.179e-14 -13.376 -13.379 -0.003 (0) Al+3 2.620e-17 2.579e-17 -16.582 -16.588 -0.007 (0) -H(0) 8.674e-40 - H2 4.337e-40 4.337e-40 -39.363 -39.363 0.000 (0) +H(0) 2.157e-39 + H2 1.078e-39 1.078e-39 -38.967 -38.967 0.000 (0) K 2.179e-06 K+ 2.179e-06 2.175e-06 -5.662 -5.663 -0.001 9.03 KOH 1.230e-12 1.230e-12 -11.910 -11.910 0.000 (0) -O(0) 4.433e-14 - O2 2.216e-14 2.216e-14 -13.654 -13.654 0.000 (0) +O(0) 7.170e-15 + O2 3.585e-15 3.585e-15 -14.446 -14.446 0.000 (0) Si 6.536e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 56.00 H3SiO4- 1.538e-07 1.535e-07 -6.813 -6.814 -0.001 (0) @@ -329,13 +329,13 @@ Si 6.536e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.21 -39.36 -3.15 H2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -35.82 -38.97 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.86 -4.99 0.88 KAlSi3O8 K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.76 -13.65 -2.89 O2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -11.55 -14.45 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -382,7 +382,7 @@ Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.55 -1.67 0.88 0.000e+00 0 0.000e+00 K-mica 0.00 12.97 12.97 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.001e-05 -Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 -----------------------------Solution composition------------------------------ @@ -395,7 +395,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 ----------------------------Description of solution---------------------------- pH = 9.109 Charge balance - pe = 9.063 Adjusted to redox equilibrium + pe = 8.800 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 4 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -405,7 +405,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.710e-15 + Electrical balance (eq) = 1.310e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110124e+02 @@ -425,13 +425,13 @@ Al 5.851e-07 Al(OH)2+ 1.275e-12 1.269e-12 -11.894 -11.897 -0.002 (0) AlOH+2 1.286e-16 1.260e-16 -15.891 -15.900 -0.009 (0) Al+3 1.034e-20 9.870e-21 -19.985 -20.006 -0.020 (0) -H(0) 6.411e-40 - H2 3.206e-40 3.206e-40 -39.494 -39.494 0.000 (0) +H(0) 2.157e-39 + H2 1.078e-39 1.078e-39 -38.967 -38.967 0.000 (0) K 2.001e-05 K+ 2.001e-05 1.991e-05 -4.699 -4.701 -0.002 9.03 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 (0) -O(0) 8.113e-14 - O2 4.057e-14 4.057e-14 -13.392 -13.392 0.000 (0) +O(0) 7.170e-15 + O2 3.585e-15 3.585e-15 -14.446 -14.446 0.000 (0) Si 4.062e-05 H4SiO4 3.412e-05 3.412e-05 -4.467 -4.467 0.000 56.00 H3SiO4- 6.498e-06 6.464e-06 -5.187 -5.189 -0.002 (0) @@ -444,12 +444,12 @@ Si 4.062e-05 Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 Chalcedony -0.92 -4.47 -3.55 SiO2 Gibbsite -0.73 7.32 8.05 Al(OH)3 - H2(g) -36.34 -39.49 -3.15 H2 + H2(g) -35.82 -38.97 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.55 -1.67 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.50 -13.39 -2.89 O2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -11.55 -14.45 -2.89 O2 Quartz -0.49 -4.47 -3.98 SiO2 SiO2(a) -1.76 -4.47 -2.71 SiO2 @@ -495,7 +495,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 K-feldspar 0.00 0.88 0.88 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 -K-mica 0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 +K-mica -0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -509,7 +509,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.683 Adjusted to redox equilibrium + pe = 8.519 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -519,9 +519,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.515e-14 + Electrical balance (eq) = -3.131e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -539,13 +539,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 (0) AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 (0) Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 (0) -H(0) 1.013e-39 - H2 5.064e-40 5.064e-40 -39.296 -39.295 0.000 (0) +H(0) 2.157e-39 + H2 1.078e-39 1.078e-39 -38.967 -38.967 0.000 (0) K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 9.03 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 (0) -O(0) 3.251e-14 - O2 1.625e-14 1.625e-14 -13.789 -13.789 0.000 (0) +O(0) 7.170e-15 + O2 3.585e-15 3.585e-15 -14.446 -14.445 0.000 (0) Si 3.818e-04 H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 56.00 H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 (0) @@ -558,12 +558,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -36.15 -39.30 -3.15 H2 + H2(g) -35.82 -38.97 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -10.90 -13.79 -2.89 O2 + O2(g) -11.55 -14.45 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -604,9 +604,9 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 +Gibbsite 0.00 8.05 8.05 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.023e-06 -Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 +Kaolinite 0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 -----------------------------Solution composition------------------------------ @@ -619,7 +619,7 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 ----------------------------Description of solution---------------------------- pH = 8.354 Charge balance - pe = 9.786 Adjusted to redox equilibrium + pe = 9.555 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -629,9 +629,9 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.000e-18 + Electrical balance (eq) = -5.304e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -649,13 +649,13 @@ Al 5.493e-07 Al(OH)2+ 3.865e-11 3.857e-11 -10.413 -10.414 -0.001 (0) AlOH+2 2.196e-14 2.178e-14 -13.658 -13.662 -0.004 (0) Al+3 9.882e-18 9.704e-18 -17.005 -17.013 -0.008 (0) -H(0) 7.444e-40 - H2 3.722e-40 3.722e-40 -39.429 -39.429 0.000 (0) +H(0) 2.157e-39 + H2 1.078e-39 1.078e-39 -38.967 -38.967 0.000 (0) K 3.023e-06 K+ 3.023e-06 3.017e-06 -5.520 -5.520 -0.001 9.03 KOH 2.364e-12 2.364e-12 -11.626 -11.626 0.000 (0) -O(0) 6.019e-14 - O2 3.009e-14 3.009e-14 -13.522 -13.522 0.000 (0) +O(0) 7.170e-15 + O2 3.585e-15 3.585e-15 -14.446 -14.446 0.000 (0) Si 6.596e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 56.00 H3SiO4- 2.131e-07 2.127e-07 -6.671 -6.672 -0.001 (0) @@ -667,13 +667,13 @@ Si 6.596e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.28 -39.43 -3.15 H2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -35.82 -38.97 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.58 -4.70 0.88 KAlSi3O8 K-mica -1.57 11.40 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.63 -13.52 -2.89 O2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -11.55 -14.45 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -729,7 +729,7 @@ Kaolinite -0.00 5.71 5.71 ----------------------------Description of solution---------------------------- pH = 9.070 Charge balance - pe = 8.836 Adjusted to redox equilibrium + pe = 8.808 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -739,7 +739,7 @@ Kaolinite -0.00 5.71 5.71 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.107e-18 + Electrical balance (eq) = -3.104e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -759,13 +759,13 @@ Al 3.263e-07 Al(OH)2+ 8.509e-13 8.463e-13 -12.070 -12.072 -0.002 (0) AlOH+2 9.393e-17 9.191e-17 -16.027 -16.037 -0.009 (0) Al+3 8.269e-21 7.876e-21 -20.083 -20.104 -0.021 (0) -H(0) 2.179e-39 - H2 1.089e-39 1.089e-39 -38.963 -38.963 0.000 (0) +H(0) 2.481e-39 + H2 1.240e-39 1.240e-39 -38.906 -38.906 0.000 (0) K 2.190e-05 K+ 2.190e-05 2.178e-05 -4.660 -4.662 -0.002 9.03 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 (0) -O(0) 7.024e-15 - O2 3.512e-15 3.512e-15 -14.454 -14.454 0.000 (0) +O(0) 5.419e-15 + O2 2.709e-15 2.709e-15 -14.567 -14.567 0.000 (0) Si 6.569e-05 H4SiO4 5.595e-05 5.595e-05 -4.252 -4.252 0.000 56.00 H3SiO4- 9.745e-06 9.692e-06 -5.011 -5.014 -0.002 (0) @@ -778,12 +778,12 @@ Si 6.569e-05 Al(OH)3(a) -3.69 7.11 10.80 Al(OH)3 Chalcedony -0.70 -4.25 -3.55 SiO2 Gibbsite -0.94 7.11 8.05 Al(OH)3 - H2(g) -35.81 -38.96 -3.15 H2 + H2(g) -35.76 -38.91 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.12 -1.24 0.88 KAlSi3O8 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -11.56 -14.45 -2.89 O2 + O2(g) -11.67 -14.57 -2.89 O2 Quartz -0.27 -4.25 -3.98 SiO2 SiO2(a) -1.54 -4.25 -2.71 SiO2 @@ -848,7 +848,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.187e-08 1.187e-08 +Gibbsite -0.00 8.05 8.05 0.000e+00 1.187e-08 1.187e-08 K-feldspar -13.96 -13.08 0.88 0.000e+00 0 0.000e+00 K-mica -9.95 3.02 12.97 0.000e+00 0 0.000e+00 Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 @@ -864,7 +864,7 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.031 Charge balance - pe = 11.457 Adjusted to redox equilibrium + pe = 10.948 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -874,9 +874,9 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.760e-18 + Electrical balance (eq) = -3.120e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -894,13 +894,13 @@ Al 2.813e-08 Al(OH)2+ 8.110e-10 8.107e-10 -9.091 -9.091 -0.000 (0) AlOH+2 9.638e-12 9.621e-12 -11.016 -11.017 -0.001 (0) Al+3 9.044e-14 9.009e-14 -13.044 -13.045 -0.002 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.127 -40.127 0.000 (0) +H(0) 1.558e-39 + H2 7.792e-40 7.792e-40 -39.108 -39.108 0.000 (0) K 4.000e-08 K+ 4.000e-08 3.998e-08 -7.398 -7.398 -0.000 9.03 KOH 1.490e-15 1.490e-15 -14.827 -14.827 0.000 (0) -O(0) 1.494e-12 - O2 7.470e-13 7.470e-13 -12.127 -12.127 0.000 (0) +O(0) 1.373e-14 + O2 6.867e-15 6.867e-15 -14.163 -14.163 0.000 (0) Si 1.200e-07 H4SiO4 1.198e-07 1.198e-07 -6.922 -6.922 0.000 56.00 H3SiO4- 1.900e-10 1.899e-10 -9.721 -9.721 -0.000 (0) @@ -912,13 +912,13 @@ Si 1.200e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.37 -6.92 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.98 -40.13 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -35.96 -39.11 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -13.96 -13.08 0.88 KAlSi3O8 K-mica -9.95 3.02 12.97 KAl3Si3O10(OH)2 Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 - O2(g) -9.23 -12.13 -2.89 O2 + O2(g) -11.27 -14.16 -2.89 O2 Quartz -2.94 -6.92 -3.98 SiO2 SiO2(a) -4.21 -6.92 -2.71 SiO2 @@ -950,7 +950,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 4.713e-08 4.713e-08 +Gibbsite -0.00 8.05 8.05 0.000e+00 4.713e-08 4.713e-08 K-feldspar -12.68 -11.80 0.88 0.000e+00 0 0.000e+00 K-mica -8.68 4.29 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 @@ -966,7 +966,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.106 Charge balance - pe = 11.288 Adjusted to redox equilibrium + pe = 11.395 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -976,7 +976,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.120e-18 + Electrical balance (eq) = -3.122e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -996,13 +996,13 @@ Al 3.287e-08 Al(OH)2+ 6.834e-10 6.831e-10 -9.165 -9.166 -0.000 (0) AlOH+2 6.845e-12 6.832e-12 -11.165 -11.165 -0.001 (0) Al+3 5.414e-14 5.391e-14 -13.267 -13.268 -0.002 (0) -H(0) 2.308e-40 - H2 1.154e-40 1.154e-40 -39.938 -39.938 0.000 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.151 -40.151 0.000 (0) K 8.000e-08 K+ 8.000e-08 7.996e-08 -7.097 -7.097 -0.000 9.03 KOH 3.537e-15 3.537e-15 -14.451 -14.451 0.000 (0) -O(0) 6.262e-13 - O2 3.131e-13 3.131e-13 -12.504 -12.504 0.000 (0) +O(0) 1.675e-12 + O2 8.373e-13 8.373e-13 -12.077 -12.077 0.000 (0) Si 2.400e-07 H4SiO4 2.395e-07 2.395e-07 -6.621 -6.621 0.000 56.00 H3SiO4- 4.508e-10 4.506e-10 -9.346 -9.346 -0.000 (0) @@ -1014,13 +1014,13 @@ Si 2.400e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.07 -6.62 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.79 -39.94 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -37.00 -40.15 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -12.68 -11.80 0.88 KAlSi3O8 K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 - O2(g) -9.61 -12.50 -2.89 O2 + O2(g) -9.18 -12.08 -2.89 O2 Quartz -2.64 -6.62 -3.98 SiO2 SiO2(a) -3.91 -6.62 -2.71 SiO2 @@ -1068,7 +1068,7 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.241 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = 10.923 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -1078,7 +1078,7 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.322e-18 + Electrical balance (eq) = -3.121e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1098,13 +1098,13 @@ Al 4.398e-08 Al(OH)2+ 5.005e-10 5.002e-10 -9.301 -9.301 -0.000 (0) AlOH+2 3.671e-12 3.663e-12 -11.435 -11.436 -0.001 (0) Al+3 2.127e-14 2.117e-14 -13.672 -13.674 -0.002 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.113 -40.113 0.000 (0) +H(0) 6.643e-40 + H2 3.321e-40 3.321e-40 -39.479 -39.479 0.000 (0) K 1.600e-07 K+ 1.600e-07 1.599e-07 -6.796 -6.796 -0.000 9.03 KOH 9.661e-15 9.661e-15 -14.015 -14.015 0.000 (0) -O(0) 1.405e-12 - O2 7.025e-13 7.025e-13 -12.153 -12.153 0.000 (0) +O(0) 7.558e-14 + O2 3.779e-14 3.779e-14 -13.423 -13.423 0.000 (0) Si 4.800e-07 H4SiO4 4.788e-07 4.788e-07 -6.320 -6.320 0.000 56.00 H3SiO4- 1.231e-09 1.230e-09 -8.910 -8.910 -0.000 (0) @@ -1117,12 +1117,12 @@ Si 4.800e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.77 -6.32 -3.55 SiO2 Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -36.33 -39.48 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -11.34 -10.47 0.88 KAlSi3O8 K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 - O2(g) -9.26 -12.15 -2.89 O2 + O2(g) -10.53 -13.42 -2.89 O2 Quartz -2.34 -6.32 -3.98 SiO2 SiO2(a) -3.61 -6.32 -2.71 SiO2 @@ -1170,7 +1170,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.451 Charge balance - pe = 11.188 Adjusted to redox equilibrium + pe = 10.611 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -1180,7 +1180,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.281e-15 + Electrical balance (eq) = -3.159e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1200,13 +1200,13 @@ Al 7.007e-08 Al(OH)2+ 3.085e-10 3.082e-10 -9.511 -9.511 -0.000 (0) AlOH+2 1.395e-12 1.391e-12 -11.855 -11.857 -0.001 (0) Al+3 4.984e-15 4.953e-15 -14.302 -14.305 -0.003 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.429 -40.429 0.000 (0) +H(0) 1.064e-39 + H2 5.322e-40 5.322e-40 -39.274 -39.274 0.000 (0) K 3.200e-07 K+ 3.200e-07 3.198e-07 -6.495 -6.495 -0.000 9.03 KOH 3.135e-14 3.135e-14 -13.504 -13.504 0.000 (0) -O(0) 6.000e-12 - O2 3.000e-12 3.000e-12 -11.523 -11.523 0.000 (0) +O(0) 2.943e-14 + O2 1.472e-14 1.472e-14 -13.832 -13.832 0.000 (0) Si 9.600e-07 H4SiO4 9.560e-07 9.560e-07 -6.020 -6.020 0.000 56.00 H3SiO4- 3.988e-09 3.986e-09 -8.399 -8.400 -0.000 (0) @@ -1219,12 +1219,12 @@ Si 9.600e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.47 -6.02 -3.55 SiO2 Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -37.28 -40.43 -3.15 H2 + H2(g) -36.12 -39.27 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -9.93 -9.05 0.88 KAlSi3O8 K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 - O2(g) -8.63 -11.52 -2.89 O2 + O2(g) -10.94 -13.83 -2.89 O2 Quartz -2.04 -6.02 -3.98 SiO2 SiO2(a) -3.31 -6.02 -2.71 SiO2 @@ -1272,7 +1272,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.715 Charge balance - pe = 10.994 Adjusted to redox equilibrium + pe = 10.148 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -1282,7 +1282,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.096e-15 + Electrical balance (eq) = -2.669e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1302,13 +1302,13 @@ Al 1.270e-07 Al(OH)2+ 1.683e-10 1.681e-10 -9.774 -9.774 -0.000 (0) AlOH+2 4.155e-13 4.139e-13 -12.381 -12.383 -0.002 (0) Al+3 8.109e-16 8.040e-16 -15.091 -15.095 -0.004 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.567 -40.567 0.000 (0) +H(0) 2.663e-39 + H2 1.332e-39 1.332e-39 -38.876 -38.876 0.000 (0) K 6.400e-07 K+ 6.400e-07 6.394e-07 -6.194 -6.194 -0.000 9.03 KOH 1.149e-13 1.149e-13 -12.940 -12.940 0.000 (0) -O(0) 1.135e-11 - O2 5.673e-12 5.673e-12 -11.246 -11.246 0.000 (0) +O(0) 4.702e-15 + O2 2.351e-15 2.351e-15 -14.629 -14.629 0.000 (0) Si 1.920e-06 H4SiO4 1.905e-06 1.905e-06 -5.720 -5.720 0.000 56.00 H3SiO4- 1.458e-08 1.456e-08 -7.836 -7.837 -0.000 (0) @@ -1321,12 +1321,12 @@ Si 1.920e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.17 -5.72 -3.55 SiO2 Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -37.42 -40.57 -3.15 H2 + H2(g) -35.73 -38.88 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -8.47 -7.59 0.88 KAlSi3O8 K-mica -4.46 8.51 12.97 KAl3Si3O10(OH)2 Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 - O2(g) -8.35 -11.25 -2.89 O2 + O2(g) -11.74 -14.63 -2.89 O2 Quartz -1.74 -5.72 -3.98 SiO2 SiO2(a) -3.01 -5.72 -2.71 SiO2 @@ -1374,7 +1374,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.896 Charge balance - pe = 10.790 Adjusted to redox equilibrium + pe = 10.133 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -1384,9 +1384,9 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.467e-17 + Electrical balance (eq) = -4.634e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1404,13 +1404,13 @@ Al 1.919e-07 Al(OH)2+ 1.110e-10 1.109e-10 -9.955 -9.955 -0.001 (0) AlOH+2 1.808e-13 1.799e-13 -12.743 -12.745 -0.002 (0) Al+3 2.328e-16 2.304e-16 -15.633 -15.638 -0.005 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.520 -40.520 0.000 (0) +H(0) 1.243e-39 + H2 6.217e-40 6.217e-40 -39.206 -39.206 0.000 (0) K 1.000e-06 K+ 1.000e-06 9.988e-07 -6.000 -6.001 -0.001 9.03 KOH 2.723e-13 2.723e-13 -12.565 -12.565 0.000 (0) -O(0) 9.161e-12 - O2 4.580e-12 4.580e-12 -11.339 -11.339 0.000 (0) +O(0) 2.157e-14 + O2 1.079e-14 1.079e-14 -13.967 -13.967 0.000 (0) Si 3.000e-06 H4SiO4 2.966e-06 2.966e-06 -5.528 -5.528 0.000 56.00 H3SiO4- 3.442e-08 3.438e-08 -7.463 -7.464 -0.001 (0) @@ -1423,12 +1423,12 @@ Si 3.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.98 -5.53 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.37 -40.52 -3.15 H2 + H2(g) -36.06 -39.21 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -7.51 -6.64 0.88 KAlSi3O8 K-mica -3.51 9.46 12.97 KAl3Si3O10(OH)2 Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4 - O2(g) -8.45 -11.34 -2.89 O2 + O2(g) -11.07 -13.97 -2.89 O2 Quartz -1.55 -5.53 -3.98 SiO2 SiO2(a) -2.82 -5.53 -2.71 SiO2 @@ -1476,7 +1476,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.178 Charge balance - pe = 10.600 Adjusted to redox equilibrium + pe = 9.759 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -1486,9 +1486,9 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.552e-15 + Electrical balance (eq) = -3.129e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -1506,13 +1506,13 @@ Al 3.666e-07 Al(OH)2+ 5.794e-11 5.784e-11 -10.237 -10.238 -0.001 (0) AlOH+2 4.931e-14 4.898e-14 -13.307 -13.310 -0.003 (0) Al+3 3.322e-17 3.273e-17 -16.479 -16.485 -0.006 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.707 -40.707 0.000 (0) +H(0) 1.889e-39 + H2 9.447e-40 9.447e-40 -39.025 -39.025 0.000 (0) K 2.000e-06 K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001 9.03 KOH 1.043e-12 1.043e-12 -11.982 -11.982 0.000 (0) -O(0) 2.159e-11 - O2 1.080e-11 1.080e-11 -10.967 -10.967 0.000 (0) +O(0) 9.342e-15 + O2 4.671e-15 4.671e-15 -14.331 -14.331 0.000 (0) Si 6.000e-06 H4SiO4 5.869e-06 5.869e-06 -5.231 -5.231 0.000 56.00 H3SiO4- 1.306e-07 1.304e-07 -6.884 -6.885 -0.001 (0) @@ -1525,12 +1525,12 @@ Si 6.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.68 -5.23 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.56 -40.71 -3.15 H2 + H2(g) -35.87 -39.02 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -6.04 -5.17 0.88 KAlSi3O8 K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 - O2(g) -8.07 -10.97 -2.89 O2 + O2(g) -11.44 -14.33 -2.89 O2 Quartz -1.25 -5.23 -3.98 SiO2 SiO2(a) -2.52 -5.23 -2.71 SiO2 @@ -1565,7 +1565,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.11 7.94 8.05 0.000e+00 0 0.000e+00 K-feldspar -5.11 -4.23 0.88 0.000e+00 0 0.000e+00 K-mica -1.32 11.65 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 -----------------------------Solution composition------------------------------ @@ -1578,7 +1578,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 ----------------------------Description of solution---------------------------- pH = 8.484 Charge balance - pe = 9.405 Adjusted to redox equilibrium + pe = 9.373 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -1588,9 +1588,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.084e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 12 + Electrical balance (eq) = -1.433e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -1608,13 +1608,13 @@ Al 5.761e-07 Al(OH)2+ 2.229e-11 2.224e-11 -10.652 -10.653 -0.001 (0) AlOH+2 9.396e-15 9.309e-15 -14.027 -14.031 -0.004 (0) Al+3 3.140e-18 3.074e-18 -17.503 -17.512 -0.009 (0) -H(0) 2.356e-39 - H2 1.178e-39 1.178e-39 -38.929 -38.929 0.000 (0) +H(0) 2.731e-39 + H2 1.366e-39 1.366e-39 -38.865 -38.865 0.000 (0) K 4.000e-06 K+ 4.000e-06 3.991e-06 -5.398 -5.399 -0.001 9.03 KOH 4.218e-12 4.218e-12 -11.375 -11.375 0.000 (0) -O(0) 6.008e-15 - O2 3.004e-15 3.004e-15 -14.522 -14.522 0.000 (0) +O(0) 4.471e-15 + O2 2.236e-15 2.236e-15 -14.651 -14.651 0.000 (0) Si 8.576e-06 H4SiO4 8.206e-06 8.206e-06 -5.086 -5.086 0.000 56.00 H3SiO4- 3.697e-07 3.688e-07 -6.432 -6.433 -0.001 (0) @@ -1627,12 +1627,12 @@ Si 8.576e-06 Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 Chalcedony -1.53 -5.09 -3.55 SiO2 Gibbsite -0.11 7.94 8.05 Al(OH)3 - H2(g) -35.78 -38.93 -3.15 H2 + H2(g) -35.71 -38.86 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.11 -4.23 0.88 KAlSi3O8 K-mica -1.32 11.65 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -11.63 -14.52 -2.89 O2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -11.76 -14.65 -2.89 O2 Quartz -1.11 -5.09 -3.98 SiO2 SiO2(a) -2.37 -5.09 -2.71 SiO2 @@ -1690,9 +1690,9 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.120e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Electrical balance (eq) = 2.016e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550625e+01 @@ -1769,7 +1769,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 -----------------------------Solution composition------------------------------ @@ -1792,9 +1792,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.394e-16 + Electrical balance (eq) = 3.922e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 14 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550628e+01 @@ -1835,7 +1835,7 @@ Si 3.260e-05 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.89 -2.01 0.88 KAlSi3O8 K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -11.84 -14.74 -2.89 O2 Quartz -0.57 -4.55 -3.98 SiO2 SiO2(a) -1.84 -4.55 -2.71 SiO2 @@ -1884,7 +1884,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 ----------------------------Description of solution---------------------------- pH = 9.072 Charge balance - pe = 9.300 Adjusted to redox equilibrium + pe = 8.839 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -1894,7 +1894,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.726e-14 + Electrical balance (eq) = 5.201e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110124e+02 @@ -1914,13 +1914,13 @@ Al 3.349e-07 Al(OH)2+ 8.654e-13 8.607e-13 -12.063 -12.065 -0.002 (0) AlOH+2 9.510e-17 9.305e-17 -16.022 -16.031 -0.009 (0) Al+3 8.332e-21 7.937e-21 -20.079 -20.100 -0.021 (0) -H(0) 2.557e-40 - H2 1.278e-40 1.278e-40 -39.893 -39.893 0.000 (0) +H(0) 2.129e-39 + H2 1.064e-39 1.064e-39 -38.973 -38.973 0.000 (0) K 2.180e-05 K+ 2.180e-05 2.168e-05 -4.662 -4.664 -0.002 9.03 KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 (0) -O(0) 5.102e-13 - O2 2.551e-13 2.551e-13 -12.593 -12.593 0.000 (0) +O(0) 7.360e-15 + O2 3.680e-15 3.680e-15 -14.434 -14.434 0.000 (0) Si 6.434e-05 H4SiO4 5.475e-05 5.475e-05 -4.262 -4.262 0.000 56.00 H3SiO4- 9.581e-06 9.529e-06 -5.019 -5.021 -0.002 (0) @@ -1933,12 +1933,12 @@ Si 6.434e-05 Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 Chalcedony -0.71 -4.26 -3.55 SiO2 Gibbsite -0.93 7.12 8.05 Al(OH)3 - H2(g) -36.74 -39.89 -3.15 H2 + H2(g) -35.82 -38.97 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.14 -1.26 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -9.70 -12.59 -2.89 O2 + O2(g) -11.54 -14.43 -2.89 O2 Quartz -0.28 -4.26 -3.98 SiO2 SiO2(a) -1.55 -4.26 -2.71 SiO2 @@ -1986,7 +1986,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.225 Charge balance - pe = 8.804 Adjusted to redox equilibrium + pe = 8.690 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 6 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -1996,7 +1996,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.256e-18 + Electrical balance (eq) = -1.274e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110124e+02 @@ -2016,13 +2016,13 @@ Al 1.812e-07 Al(OH)2+ 2.313e-13 2.295e-13 -12.636 -12.639 -0.003 (0) AlOH+2 1.797e-17 1.744e-17 -16.745 -16.759 -0.013 (0) Al+3 1.118e-21 1.045e-21 -20.951 -20.981 -0.029 (0) -H(0) 1.238e-39 - H2 6.191e-40 6.191e-40 -39.208 -39.208 0.000 (0) +H(0) 2.093e-39 + H2 1.046e-39 1.046e-39 -38.980 -38.980 0.000 (0) K 4.273e-05 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 9.03 KOH 2.469e-10 2.469e-10 -9.607 -9.607 0.000 (0) -O(0) 2.175e-14 - O2 1.087e-14 1.087e-14 -13.964 -13.964 0.000 (0) +O(0) 7.616e-15 + O2 3.808e-15 3.808e-15 -14.419 -14.419 0.000 (0) Si 1.282e-04 H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000 56.00 H3SiO4- 2.560e-05 2.540e-05 -4.592 -4.595 -0.003 (0) @@ -2035,12 +2035,12 @@ Si 1.282e-04 Al(OH)3(a) -4.11 6.69 10.80 Al(OH)3 Chalcedony -0.44 -3.99 -3.55 SiO2 Gibbsite -1.35 6.69 8.05 Al(OH)3 - H2(g) -36.06 -39.21 -3.15 H2 + H2(g) -35.83 -38.98 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -1.29 -0.42 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.30 5.41 5.71 Al2Si2O5(OH)4 - O2(g) -11.07 -13.96 -2.89 O2 + O2(g) -11.53 -14.42 -2.89 O2 Quartz -0.01 -3.99 -3.98 SiO2 SiO2(a) -1.28 -3.99 -2.71 SiO2 @@ -2098,9 +2098,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.607e-14 + Electrical balance (eq) = -5.355e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 15 Total H = 1.110124e+02 Total O = 5.550662e+01 @@ -2119,12 +2119,12 @@ Al 1.179e-07 AlOH+2 6.796e-18 6.543e-18 -17.168 -17.184 -0.016 (0) Al+3 3.554e-22 3.267e-22 -21.449 -21.486 -0.037 (0) H(0) 2.523e-39 - H2 1.261e-39 1.261e-39 -38.899 -38.899 0.000 (0) + H2 1.261e-39 1.262e-39 -38.899 -38.899 0.000 (0) K 6.671e-05 K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 9.03 KOH 4.620e-10 4.620e-10 -9.335 -9.335 0.000 (0) -O(0) 5.240e-15 - O2 2.620e-15 2.620e-15 -14.582 -14.582 0.000 (0) +O(0) 5.239e-15 + O2 2.619e-15 2.620e-15 -14.582 -14.582 0.000 (0) Si 2.001e-04 H4SiO4 1.539e-04 1.539e-04 -3.813 -3.813 0.000 56.00 H3SiO4- 4.620e-05 4.576e-05 -4.335 -4.339 -0.004 (0) @@ -2190,7 +2190,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.820 Adjusted to redox equilibrium + pe = 8.561 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -2200,9 +2200,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.712e-14 + Electrical balance (eq) = -5.066e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -2220,13 +2220,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 (0) AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 (0) Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 (0) -H(0) 5.406e-40 - H2 2.703e-40 2.703e-40 -39.568 -39.568 0.000 (0) +H(0) 1.784e-39 + H2 8.918e-40 8.919e-40 -39.050 -39.050 0.000 (0) K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 9.03 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 (0) -O(0) 1.141e-13 - O2 5.705e-14 5.705e-14 -13.244 -13.244 0.000 (0) +O(0) 1.048e-14 + O2 5.241e-15 5.241e-15 -14.281 -14.281 0.000 (0) Si 3.818e-04 H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 56.00 H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 (0) @@ -2239,12 +2239,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -36.42 -39.57 -3.15 H2 + H2(g) -35.90 -39.05 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -10.35 -13.24 -2.89 O2 + O2(g) -11.39 -14.28 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -2469,7 +2469,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 11.072 Adjusted to redox equilibrium + pe = 11.381 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -2481,7 +2481,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 34 + Iterations = 42 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2499,13 +2499,13 @@ Al 1.266e-09 Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 -0.000 (0) AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 (0) Al+3 5.375e-15 5.356e-15 -14.270 -14.271 -0.001 (0) -H(0) 1.016e-39 - H2 5.080e-40 5.080e-40 -39.294 -39.294 0.000 (0) +H(0) 2.446e-40 + H2 1.223e-40 1.223e-40 -39.913 -39.913 0.000 (0) K 1.266e-09 K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 9.03 KOH 4.390e-17 4.390e-17 -16.358 -16.358 0.000 (0) -O(0) 3.230e-14 - O2 1.615e-14 1.615e-14 -13.792 -13.792 0.000 (0) +O(0) 5.575e-13 + O2 2.787e-13 2.787e-13 -12.555 -12.555 0.000 (0) Si 3.797e-09 H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 56.00 H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 -0.000 (0) @@ -2518,12 +2518,12 @@ Si 3.797e-09 Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 Chalcedony -4.87 -8.42 -3.55 SiO2 Gibbsite -1.32 6.73 8.05 Al(OH)3 - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -36.76 -39.91 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -21.31 -20.43 0.88 KAlSi3O8 K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 - O2(g) -10.90 -13.79 -2.89 O2 + O2(g) -9.66 -12.55 -2.89 O2 Quartz -4.44 -8.42 -3.98 SiO2 SiO2(a) -5.71 -8.42 -2.71 SiO2 @@ -2568,7 +2568,7 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.003 Charge balance - pe = 11.083 Adjusted to redox equilibrium + pe = 11.376 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -2580,7 +2580,7 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 9 + Iterations = 17 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2598,13 +2598,13 @@ Al 1.392e-08 Al(OH)2+ 4.535e-10 4.533e-10 -9.343 -9.344 -0.000 (0) AlOH+2 5.749e-12 5.740e-12 -11.240 -11.241 -0.001 (0) Al+3 5.755e-14 5.734e-14 -13.240 -13.242 -0.002 (0) -H(0) 9.530e-40 - H2 4.765e-40 4.765e-40 -39.322 -39.322 0.000 (0) +H(0) 2.468e-40 + H2 1.234e-40 1.234e-40 -39.909 -39.909 0.000 (0) K 1.392e-08 K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 9.03 KOH 4.862e-16 4.862e-16 -15.313 -15.313 0.000 (0) -O(0) 3.672e-14 - O2 1.836e-14 1.836e-14 -13.736 -13.736 0.000 (0) +O(0) 5.477e-13 + O2 2.739e-13 2.739e-13 -12.562 -12.562 0.000 (0) Si 4.176e-08 H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 56.00 H3SiO4- 6.199e-11 6.196e-11 -10.208 -10.208 -0.000 (0) @@ -2617,12 +2617,12 @@ Si 4.176e-08 Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 Chalcedony -3.83 -7.38 -3.55 SiO2 Gibbsite -0.28 7.77 8.05 Al(OH)3 - H2(g) -36.17 -39.32 -3.15 H2 + H2(g) -36.76 -39.91 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -16.10 -15.22 0.88 KAlSi3O8 K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 - O2(g) -10.84 -13.74 -2.89 O2 + O2(g) -9.67 -12.56 -2.89 O2 Quartz -3.40 -7.38 -3.98 SiO2 SiO2(a) -4.67 -7.38 -2.71 SiO2 @@ -2668,7 +2668,7 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.210 Charge balance - pe = 10.845 Adjusted to redox equilibrium + pe = 11.167 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -2680,7 +2680,7 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 10 + Iterations = 17 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2698,13 +2698,13 @@ Al 4.111e-08 Al(OH)2+ 5.374e-10 5.372e-10 -9.270 -9.270 -0.000 (0) AlOH+2 4.233e-12 4.224e-12 -11.373 -11.374 -0.001 (0) Al+3 2.634e-14 2.621e-14 -13.579 -13.582 -0.002 (0) -H(0) 1.100e-39 - H2 5.498e-40 5.498e-40 -39.260 -39.260 0.000 (0) +H(0) 2.496e-40 + H2 1.248e-40 1.248e-40 -39.904 -39.904 0.000 (0) K 1.405e-07 K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 9.03 KOH 7.899e-15 7.899e-15 -14.102 -14.102 0.000 (0) -O(0) 2.758e-14 - O2 1.379e-14 1.379e-14 -13.860 -13.860 0.000 (0) +O(0) 5.352e-13 + O2 2.676e-13 2.676e-13 -12.573 -12.573 0.000 (0) Si 4.214e-07 H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 56.00 H3SiO4- 1.006e-09 1.006e-09 -8.997 -8.997 -0.000 (0) @@ -2717,12 +2717,12 @@ Si 4.214e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.82 -6.38 -3.55 SiO2 Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.11 -39.26 -3.15 H2 + H2(g) -36.75 -39.90 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -11.60 -10.72 0.88 KAlSi3O8 K-mica -7.59 5.38 12.97 KAl3Si3O10(OH)2 Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 - O2(g) -10.97 -13.86 -2.89 O2 + O2(g) -9.68 -12.57 -2.89 O2 Quartz -2.40 -6.38 -3.98 SiO2 SiO2(a) -3.66 -6.38 -2.71 SiO2 @@ -2753,7 +2753,7 @@ A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 9.936e-08 1.142e-06 1.043e-06 +Gibbsite 0.00 8.05 8.05 9.936e-08 1.142e-06 1.043e-06 K-mica -2.79 10.18 12.97 0.000e+00 0 0.000e+00 Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 @@ -2768,7 +2768,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.035 Charge balance - pe = 10.092 Adjusted to redox equilibrium + pe = 10.343 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -2780,7 +2780,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 67 + Iterations = 76 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2798,13 +2798,13 @@ Al 2.640e-07 Al(OH)2+ 8.053e-11 8.042e-11 -10.094 -10.095 -0.001 (0) AlOH+2 9.521e-14 9.468e-14 -13.021 -13.024 -0.002 (0) Al+3 8.906e-17 8.796e-17 -16.050 -16.056 -0.005 (0) -H(0) 7.899e-40 - H2 3.950e-40 3.950e-40 -39.403 -39.403 0.000 (0) +H(0) 2.489e-40 + H2 1.245e-40 1.245e-40 -39.905 -39.905 0.000 (0) K 1.406e-06 K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 9.03 KOH 5.276e-13 5.276e-13 -12.278 -12.278 0.000 (0) -O(0) 5.344e-14 - O2 2.672e-14 2.672e-14 -13.573 -13.573 0.000 (0) +O(0) 5.382e-13 + O2 2.691e-13 2.691e-13 -12.570 -12.570 0.000 (0) Si 4.218e-06 H4SiO4 4.152e-06 4.152e-06 -5.382 -5.382 0.000 56.00 H3SiO4- 6.643e-08 6.634e-08 -7.178 -7.178 -0.001 (0) @@ -2816,13 +2816,13 @@ Si 4.218e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.83 -5.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.25 -39.40 -3.15 H2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -36.75 -39.90 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -6.79 -5.91 0.88 KAlSi3O8 K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 - O2(g) -10.68 -13.57 -2.89 O2 + O2(g) -9.68 -12.57 -2.89 O2 Quartz -1.40 -5.38 -3.98 SiO2 SiO2(a) -2.67 -5.38 -2.71 SiO2 @@ -2870,7 +2870,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 ----------------------------Description of solution---------------------------- pH = 8.990 Charge balance - pe = 9.189 Adjusted to redox equilibrium + pe = 9.393 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 2 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -2882,7 +2882,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 468 + Iterations = 823 Total H = 1.110124e+02 Total O = 5.550627e+01 @@ -2900,13 +2900,13 @@ Al 6.045e-07 Al(OH)2+ 2.279e-12 2.269e-12 -11.642 -11.644 -0.002 (0) AlOH+2 3.015e-16 2.963e-16 -15.521 -15.528 -0.008 (0) Al+3 3.174e-20 3.052e-20 -19.498 -19.515 -0.017 (0) -H(0) 6.201e-40 - H2 3.100e-40 3.100e-40 -39.509 -39.509 0.000 (0) +H(0) 2.429e-40 + H2 1.214e-40 1.214e-40 -39.916 -39.916 0.000 (0) K 1.406e-05 K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 9.03 KOH 4.742e-11 4.742e-11 -10.324 -10.324 0.000 (0) -O(0) 8.673e-14 - O2 4.336e-14 4.336e-14 -13.363 -13.363 0.000 (0) +O(0) 5.653e-13 + O2 2.827e-13 2.827e-13 -12.549 -12.549 0.000 (0) Si 2.872e-05 H4SiO4 2.509e-05 2.509e-05 -4.600 -4.600 0.000 56.00 H3SiO4- 3.631e-06 3.615e-06 -5.440 -5.442 -0.002 (0) @@ -2919,12 +2919,12 @@ Si 2.872e-05 Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 Chalcedony -1.05 -4.60 -3.55 SiO2 Gibbsite -0.59 7.45 8.05 Al(OH)3 - H2(g) -36.36 -39.51 -3.15 H2 + H2(g) -36.77 -39.92 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -3.09 -2.21 0.88 KAlSi3O8 K-mica -0.27 12.70 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.47 -13.36 -2.89 O2 + O2(g) -9.66 -12.55 -2.89 O2 Quartz -0.62 -4.60 -3.98 SiO2 SiO2(a) -1.89 -4.60 -2.71 SiO2 @@ -2974,7 +2974,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 ----------------------------Description of solution---------------------------- pH = 9.339 Charge balance - pe = -4.411 Adjusted to redox equilibrium + pe = 9.044 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -2984,9 +2984,9 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.113e-10 + Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3147 + Iterations = 7480 Total H = 1.110123e+02 Total O = 5.550672e+01 @@ -3004,13 +3004,13 @@ Al 9.274e-08 Al(OH)2+ 6.994e-14 6.920e-14 -13.155 -13.160 -0.005 (0) AlOH+2 4.217e-18 4.041e-18 -17.375 -17.393 -0.018 (0) Al+3 2.046e-22 1.862e-22 -21.689 -21.730 -0.041 (0) -H(0) 1.970e-13 - H2 9.851e-14 9.851e-14 -13.007 -13.007 0.000 (0) +H(0) 2.422e-40 + H2 1.211e-40 1.211e-40 -39.917 -39.917 0.000 (0) K 8.444e-05 - K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005 9.03 + K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005 9.04 KOH 6.329e-10 6.329e-10 -9.199 -9.199 0.000 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.367 -66.367 0.000 (0) +O(0) 5.687e-13 + O2 2.843e-13 2.844e-13 -12.546 -12.546 0.000 (0) Si 2.533e-04 H4SiO4 1.911e-04 1.911e-04 -3.719 -3.719 0.000 56.00 H3SiO4- 6.222e-05 6.157e-05 -4.206 -4.211 -0.005 (0) @@ -3023,12 +3023,12 @@ Si 2.533e-04 Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Chalcedony -0.17 -3.72 -3.55 SiO2 Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -9.86 -13.01 -3.15 H2 + H2(g) -36.77 -39.92 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -0.48 0.39 0.88 KAlSi3O8 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -63.47 -66.37 -2.89 O2 + O2(g) -9.65 -12.55 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -3079,7 +3079,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 9.492 Adjusted to redox equilibrium + pe = 9.005 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99709 Activity of water = 1.000 @@ -3089,9 +3089,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.114e-10 + Electrical balance (eq) = -1.082e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 1844 + Iterations = 4540 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -3109,13 +3109,13 @@ Al 5.990e-08 Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 (0) AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 (0) Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.913 -40.913 0.000 (0) +H(0) 2.306e-40 + H2 1.153e-40 1.153e-40 -39.938 -39.938 0.000 (0) K 1.273e-04 - K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 9.03 + K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 9.04 KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 (0) -O(0) 5.575e-11 - O2 2.788e-11 2.788e-11 -10.555 -10.555 0.000 (0) +O(0) 6.270e-13 + O2 3.135e-13 3.135e-13 -12.504 -12.504 0.000 (0) Si 3.818e-04 H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 56.00 H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 (0) @@ -3128,12 +3128,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -37.76 -40.91 -3.15 H2 + H2(g) -36.79 -39.94 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -0.00 0.87 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -7.66 -10.55 -2.89 O2 + O2(g) -9.61 -12.50 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -3299,7 +3299,7 @@ Al 2.741e-08 H(0) 1.415e-25 H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 (0) K 2.666e-03 - K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.05 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.06 KOH 8.868e-11 8.871e-11 -10.052 -10.052 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0) @@ -3372,7 +3372,7 @@ Al 2.732e-10 H(0) 1.415e-25 H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 (0) K 2.666e-03 - K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.05 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.06 KOH 8.868e-11 8.870e-11 -10.052 -10.052 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0) @@ -3445,7 +3445,7 @@ Al 5.251e-13 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 (0) K 1.018e-08 - K+ 1.018e-08 1.000e-08 -7.992 -8.000 -0.008 9.05 + K+ 1.018e-08 1.000e-08 -7.992 -8.000 -0.008 9.06 KOH 3.448e-16 3.448e-16 -15.462 -15.462 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.085 -42.085 0.000 (0) @@ -3626,7 +3626,7 @@ Al 2.732e-10 H(0) 1.415e-25 H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 (0) K 2.666e-03 - K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.05 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.06 KOH 8.868e-11 8.870e-11 -10.052 -10.052 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0) @@ -3699,7 +3699,7 @@ Al 2.741e-08 H(0) 1.415e-25 H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 (0) K 2.666e-03 - K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.05 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.06 KOH 8.868e-11 8.871e-11 -10.052 -10.052 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0) @@ -3772,7 +3772,7 @@ Al 2.638e-08 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 (0) K 1.000e-08 - K+ 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 9.05 + K+ 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 9.06 KOH 3.467e-16 3.467e-16 -15.460 -15.460 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0) diff --git a/ex6A-B.sel b/ex6A-B.sel index 5b2ed04c..1eb3cbec 100644 --- a/ex6A-B.sel +++ b/ex6A-B.sel @@ -1,22 +1,22 @@ sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar 1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+03 -6.9998e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 - 2 react 1 -99 0 1 7.00609 11.4683 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840 - 3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8580 -5.8610 - 4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 -0.0000 -0.0000 -2.5471 - 5 react 1 -99 0 1 9.3893 8.68345 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 - 6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774 - 7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 -0.0000 -0.0000 -2.1175 - 8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 - 8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 - 8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406 - 8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.6491 -5.9254 -9.9284 - 8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657 - 8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147 - 8 react 1 -99 0 7 8.17803 10.6003 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419 - 8 react 1 -99 0 8 8.48402 9.4054 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 -0.0000 -1.3229 -5.1076 + 2 react 1 -99 0 1 7.00609 10.9288 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8037 -10.6810 -14.6840 + 3 react 1 -99 0 1 8.2125 9.69613 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610 + 4 react 1 -99 0 1 9.10891 8.79971 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 -0.0000 -0.0000 -2.5471 + 5 react 1 -99 0 1 9.3893 8.51933 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 -0.0000 -0.0000 + 6 react 1 -99 0 1 8.35402 9.5546 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774 + 7 react 1 -99 0 1 9.06998 8.80823 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 -0.0000 0.0000 -2.1175 + 8 react 1 -99 0 1 7.03143 10.9478 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 + 8 react 1 -99 0 2 7.10578 11.3949 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 + 8 react 1 -99 0 3 7.24112 10.9232 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406 + 8 react 1 -99 0 4 7.45138 10.6106 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284 + 8 react 1 -99 0 5 7.71458 10.1482 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657 + 8 react 1 -99 0 6 7.89551 10.1327 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147 + 8 react 1 -99 0 7 8.17803 9.75933 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419 + 8 react 1 -99 0 8 8.48402 9.37333 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076 8 react 1 -99 0 9 8.77878 9.15385 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737 - 8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 - 8 react 1 -99 0 11 9.07198 9.2997 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 0.0000 -2.1362 - 8 react 1 -99 0 12 9.2252 8.80391 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 - 8 react 1 -99 0 13 9.30457 8.57 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 0.0000 -0.7607 - 8 react 1 -99 0 14 9.3893 8.81977 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 + 8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 -0.0000 -0.1712 -2.8871 + 8 react 1 -99 0 11 9.07198 8.83948 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 0.0000 -2.1362 + 8 react 1 -99 0 12 9.2252 8.68998 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 + 8 react 1 -99 0 13 9.30457 8.56998 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 0.0000 -0.7607 + 8 react 1 -99 0 14 9.3893 8.56056 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 diff --git a/ex7.out b/ex7.out index fd0bb9e9..46515603 100644 --- a/ex7.out +++ b/ex7.out @@ -126,7 +126,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 -Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 -----------------------------Solution composition------------------------------ @@ -138,7 +138,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 ----------------------------Description of solution---------------------------- pH = 6.971 Charge balance - pe = -1.331 Adjusted to redox equilibrium + pe = -1.330 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99742 Activity of water = 1.000 @@ -147,7 +147,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 Total alkalinity (eq/kg) = 5.004e-03 Total CO2 (mol/kg) = 6.071e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+02 @@ -161,8 +161,8 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 0.00 OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 (0) H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.994e-24 - CH4 1.994e-24 1.997e-24 -23.700 -23.700 0.001 (0) +C(-4) 1.993e-24 + CH4 1.993e-24 1.996e-24 -23.700 -23.700 0.001 (0) C(4) 6.071e-03 HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 24.29 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 (0) @@ -174,8 +174,8 @@ Ca 2.502e-03 CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 (0) CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 (0) CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 (0) -H(0) 7.410e-15 - H2 3.705e-15 3.711e-15 -14.431 -14.431 0.001 (0) +H(0) 7.409e-15 + H2 3.704e-15 3.711e-15 -14.431 -14.431 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.520 -63.519 0.001 (0) @@ -184,7 +184,7 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -20.84 -23.70 -2.86 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 H2(g) -11.28 -14.43 -3.15 H2 @@ -295,9 +295,9 @@ Reaction 1. Total CO2 (mol/kg) = 6.571e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.077e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 + Iterations = 25 Total H = 1.110146e+02 Total O = 5.552186e+01 @@ -312,13 +312,13 @@ Reaction 1. C(-4) 5.001e-04 CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 (0) C(4) 6.571e-03 - HCO3- 4.955e-03 4.541e-03 -2.305 -2.343 -0.038 24.33 + HCO3- 4.955e-03 4.541e-03 -2.305 -2.343 -0.038 24.37 CO2 1.503e-03 1.505e-03 -2.823 -2.822 0.001 (0) CaHCO3+ 1.066e-04 9.767e-05 -3.972 -4.010 -0.038 (0) CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 (0) - CO3-2 2.049e-06 1.445e-06 -5.689 -5.840 -0.152 -3.62 + CO3-2 2.049e-06 1.445e-06 -5.689 -5.840 -0.152 -3.46 Ca 2.502e-03 - Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.67 + Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.51 CaHCO3+ 1.066e-04 9.767e-05 -3.972 -4.010 -0.038 (0) CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 (0) CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 (0) @@ -332,7 +332,7 @@ N(0) 1.394e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 (0) @@ -396,9 +396,9 @@ Reaction 1. Total CO2 (mol/kg) = 7.071e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 + Iterations = 32 Total H = 1.110169e+02 Total O = 5.552286e+01 @@ -413,13 +413,13 @@ Reaction 1. C(-4) 1.000e-03 CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 (0) C(4) 7.071e-03 - HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 24.33 + HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 24.37 CO2 1.932e-03 1.935e-03 -2.714 -2.713 0.001 (0) CaHCO3+ 1.079e-04 9.887e-05 -3.967 -4.005 -0.038 (0) CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 (0) - CO3-2 1.641e-06 1.156e-06 -5.785 -5.937 -0.152 -3.62 + CO3-2 1.641e-06 1.156e-06 -5.785 -5.937 -0.152 -3.46 Ca 2.502e-03 - Ca+2 2.391e-03 1.683e-03 -2.621 -2.774 -0.153 -17.67 + Ca+2 2.391e-03 1.683e-03 -2.621 -2.774 -0.153 -17.51 CaHCO3+ 1.079e-04 9.887e-05 -3.967 -4.005 -0.038 (0) CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 (0) CaOH+ 1.636e-09 1.494e-09 -8.786 -8.826 -0.039 (0) @@ -433,7 +433,7 @@ N(0) 2.494e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 (0) @@ -510,9 +510,9 @@ N2(g) -3.49 3.228e-04 0.000e+00 3.956e-08 3.956e-08 Total CO2 (mol/kg) = 7.562e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.070e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 22 Total H = 1.110186e+02 Total O = 5.552384e+01 @@ -527,13 +527,13 @@ N2(g) -3.49 3.228e-04 0.000e+00 3.956e-08 3.956e-08 C(-4) 1.378e-03 CH4 1.378e-03 1.380e-03 -2.861 -2.860 0.001 (0) C(4) 7.562e-03 - HCO3- 5.096e-03 4.667e-03 -2.293 -2.331 -0.038 24.33 + HCO3- 5.096e-03 4.667e-03 -2.293 -2.331 -0.038 24.37 CO2 2.353e-03 2.357e-03 -2.628 -2.628 0.001 (0) CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 (0) CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 (0) - CO3-2 1.386e-06 9.748e-07 -5.858 -6.011 -0.153 -3.62 + CO3-2 1.386e-06 9.748e-07 -5.858 -6.011 -0.153 -3.46 Ca 2.502e-03 - Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.67 + Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.51 CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 (0) CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 (0) CaOH+ 1.359e-09 1.241e-09 -8.867 -8.906 -0.039 (0) @@ -547,7 +547,7 @@ N(0) 3.542e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.423 -62.463 -0.041 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.837 -84.878 -0.041 29.03 + NO3- 0.000e+00 0.000e+00 -84.837 -84.878 -0.041 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.769 -73.769 0.001 (0) @@ -624,9 +624,9 @@ N2(g) -3.31 4.892e-04 0.000e+00 3.162e-07 3.162e-07 Total CO2 (mol/kg) = 8.018e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 17 Total H = 1.110187e+02 Total O = 5.552474e+01 @@ -641,13 +641,13 @@ N2(g) -3.31 4.892e-04 0.000e+00 3.162e-07 3.162e-07 C(-4) 1.362e-03 CH4 1.362e-03 1.364e-03 -2.866 -2.865 0.001 (0) C(4) 8.018e-03 - HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.33 + HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.37 CO2 2.739e-03 2.744e-03 -2.562 -2.562 0.001 (0) CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 (0) CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 (0) - CO3-2 1.224e-06 8.595e-07 -5.912 -6.066 -0.153 -3.62 + CO3-2 1.224e-06 8.595e-07 -5.912 -6.066 -0.153 -3.46 Ca 2.502e-03 - Ca+2 2.389e-03 1.677e-03 -2.622 -2.775 -0.154 -17.67 + Ca+2 2.389e-03 1.677e-03 -2.622 -2.775 -0.154 -17.51 CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 (0) CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 (0) CaOH+ 1.181e-09 1.078e-09 -8.928 -8.967 -0.040 (0) @@ -661,7 +661,7 @@ N(0) 5.367e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.366 -62.407 -0.041 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.763 -84.803 -0.041 29.03 + NO3- 0.000e+00 0.000e+00 -84.763 -84.803 -0.041 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.734 -73.733 0.001 (0) @@ -738,9 +738,9 @@ N2(g) -2.89 1.290e-03 0.000e+00 3.685e-06 3.685e-06 Total CO2 (mol/kg) = 9.718e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.078e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.110191e+02 Total O = 5.552807e+01 @@ -755,13 +755,13 @@ N2(g) -2.89 1.290e-03 0.000e+00 3.685e-06 3.685e-06 C(-4) 1.303e-03 CH4 1.303e-03 1.305e-03 -2.885 -2.884 0.001 (0) C(4) 9.718e-03 - HCO3- 5.434e-03 4.968e-03 -2.265 -2.304 -0.039 24.33 + HCO3- 5.434e-03 4.968e-03 -2.265 -2.304 -0.039 24.37 CO2 4.165e-03 4.173e-03 -2.380 -2.380 0.001 (0) CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.976 -0.039 (0) CaCO3 1.743e-06 1.746e-06 -5.759 -5.758 0.001 (0) - CO3-2 8.933e-07 6.241e-07 -6.049 -6.205 -0.156 -3.61 + CO3-2 8.933e-07 6.241e-07 -6.049 -6.205 -0.156 -3.45 Ca 2.502e-03 - Ca+2 2.385e-03 1.665e-03 -2.623 -2.779 -0.156 -17.66 + Ca+2 2.385e-03 1.665e-03 -2.623 -2.779 -0.156 -17.50 CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.976 -0.039 (0) CaCO3 1.743e-06 1.746e-06 -5.759 -5.758 0.001 (0) CaOH+ 8.116e-10 7.399e-10 -9.091 -9.131 -0.040 (0) @@ -775,7 +775,7 @@ N(0) 1.415e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.240 -62.281 -0.041 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.586 -84.628 -0.041 29.03 + NO3- 0.000e+00 0.000e+00 -84.586 -84.628 -0.041 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.633 -73.633 0.001 (0) @@ -852,7 +852,7 @@ N2(g) -2.46 3.448e-03 0.000e+00 2.687e-05 2.687e-05 Total CO2 (mol/kg) = 1.256e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110200e+02 @@ -870,12 +870,12 @@ C(-4) 1.205e-03 CH4 1.205e-03 1.207e-03 -2.919 -2.918 0.001 (0) C(4) 1.256e-02 CO2 6.495e-03 6.508e-03 -2.187 -2.187 0.001 (0) - HCO3- 5.938e-03 5.416e-03 -2.226 -2.266 -0.040 24.33 + HCO3- 5.938e-03 5.416e-03 -2.226 -2.266 -0.040 24.38 CaHCO3+ 1.245e-04 1.136e-04 -3.905 -3.945 -0.040 (0) CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 (0) - CO3-2 6.871e-07 4.755e-07 -6.163 -6.323 -0.160 -3.61 + CO3-2 6.871e-07 4.755e-07 -6.163 -6.323 -0.160 -3.44 Ca 2.502e-03 - Ca+2 2.376e-03 1.643e-03 -2.624 -2.784 -0.160 -17.66 + Ca+2 2.376e-03 1.643e-03 -2.624 -2.784 -0.160 -17.49 CaHCO3+ 1.245e-04 1.136e-04 -3.905 -3.945 -0.040 (0) CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 (0) CaOH+ 5.612e-10 5.103e-10 -9.251 -9.292 -0.041 (0) @@ -889,7 +889,7 @@ N(0) 3.782e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.096 -62.138 -0.043 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.385 -84.428 -0.043 29.03 + NO3- 0.000e+00 0.000e+00 -84.385 -84.428 -0.043 29.08 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.520 -73.519 0.001 (0) @@ -968,7 +968,7 @@ N2(g) -2.04 9.143e-03 0.000e+00 1.771e-04 1.771e-04 Pressure (atm) = 1.10 Electrical balance (eq) = -1.080e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 24 Total H = 1.110217e+02 Total O = 5.554133e+01 @@ -984,12 +984,12 @@ C(-4) 1.072e-03 CH4 1.072e-03 1.074e-03 -2.970 -2.969 0.001 (0) C(4) 1.647e-02 CO2 9.590e-03 9.610e-03 -2.018 -2.017 0.001 (0) - HCO3- 6.738e-03 6.123e-03 -2.171 -2.213 -0.042 24.33 + HCO3- 6.738e-03 6.123e-03 -2.171 -2.213 -0.042 24.38 CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 (0) CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 (0) - CO3-2 6.036e-07 4.116e-07 -6.219 -6.386 -0.166 -3.60 + CO3-2 6.036e-07 4.116e-07 -6.219 -6.386 -0.166 -3.42 Ca 2.502e-03 - Ca+2 2.363e-03 1.610e-03 -2.627 -2.793 -0.167 -17.65 + Ca+2 2.363e-03 1.610e-03 -2.627 -2.793 -0.167 -17.47 CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 (0) CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 (0) CaOH+ 4.227e-10 3.828e-10 -9.374 -9.417 -0.043 (0) @@ -1003,7 +1003,7 @@ N(0) 1.003e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.916 -61.960 -0.044 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.150 -84.195 -0.044 29.03 + NO3- 0.000e+00 0.000e+00 -84.150 -84.195 -0.044 29.08 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.410 -73.409 0.001 (0) @@ -1080,9 +1080,9 @@ N2(g) -1.73 1.876e-02 0.000e+00 8.731e-04 8.731e-04 Total CO2 (mol/kg) = 2.024e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.068e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 28 Total H = 1.110241e+02 Total O = 5.554909e+01 @@ -1098,12 +1098,12 @@ C(-4) 9.389e-04 CH4 9.389e-04 9.410e-04 -3.027 -3.026 0.001 (0) C(4) 2.024e-02 CO2 1.253e-02 1.256e-02 -1.902 -1.901 0.001 (0) - HCO3- 7.562e-03 6.847e-03 -2.121 -2.164 -0.043 24.34 + HCO3- 7.562e-03 6.847e-03 -2.121 -2.164 -0.043 24.38 CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.860 -0.043 (0) CaCO3 1.042e-06 1.045e-06 -5.982 -5.981 0.001 (0) - CO3-2 5.859e-07 3.940e-07 -6.232 -6.405 -0.172 -3.59 + CO3-2 5.859e-07 3.940e-07 -6.232 -6.405 -0.172 -3.41 Ca 2.502e-03 - Ca+2 2.349e-03 1.578e-03 -2.629 -2.802 -0.173 -17.64 + Ca+2 2.349e-03 1.578e-03 -2.629 -2.802 -0.173 -17.46 CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.860 -0.043 (0) CaCO3 1.042e-06 1.045e-06 -5.982 -5.981 0.001 (0) CaOH+ 3.559e-10 3.212e-10 -9.449 -9.493 -0.045 (0) @@ -1117,7 +1117,7 @@ N(0) 2.057e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.760 -61.807 -0.046 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.952 -83.998 -0.046 29.04 + NO3- 0.000e+00 0.000e+00 -83.952 -83.998 -0.046 29.08 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.323 -73.322 0.001 (0) @@ -1194,9 +1194,9 @@ N2(g) -1.57 2.669e-02 0.000e+00 2.754e-03 2.754e-03 Total CO2 (mol/kg) = 2.265e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.132e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 37 Total H = 1.110274e+02 Total O = 5.555498e+01 @@ -1212,12 +1212,12 @@ C(-4) 8.506e-04 CH4 8.506e-04 8.526e-04 -3.070 -3.069 0.001 (0) C(4) 2.265e-02 CO2 1.443e-02 1.447e-02 -1.841 -1.840 0.001 (0) - HCO3- 8.053e-03 7.278e-03 -2.094 -2.138 -0.044 24.34 + HCO3- 8.053e-03 7.278e-03 -2.094 -2.138 -0.044 24.39 CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 (0) CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 (0) - CO3-2 5.792e-07 3.863e-07 -6.237 -6.413 -0.176 -3.59 + CO3-2 5.792e-07 3.863e-07 -6.237 -6.413 -0.176 -3.40 Ca 2.502e-03 - Ca+2 2.341e-03 1.560e-03 -2.631 -2.807 -0.176 -17.64 + Ca+2 2.341e-03 1.560e-03 -2.631 -2.807 -0.176 -17.45 CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 (0) CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 (0) CaOH+ 3.253e-10 2.929e-10 -9.488 -9.533 -0.046 (0) @@ -1231,7 +1231,7 @@ N(0) 2.926e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.679 -61.726 -0.047 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.844 -83.891 -0.047 29.04 + NO3- 0.000e+00 0.000e+00 -83.844 -83.891 -0.047 29.09 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.271 -73.270 0.001 (0) @@ -1308,9 +1308,9 @@ N2(g) -1.50 3.141e-02 0.000e+00 7.000e-03 7.000e-03 Total CO2 (mol/kg) = 2.398e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.072e-10 + Electrical balance (eq) = -1.078e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 19 Total H = 1.110333e+02 Total O = 5.556033e+01 @@ -1326,12 +1326,12 @@ C(-4) 8.000e-04 CH4 8.000e-04 8.020e-04 -3.097 -3.096 0.001 (0) C(4) 2.398e-02 CO2 1.552e-02 1.556e-02 -1.809 -1.808 0.001 (0) - HCO3- 8.301e-03 7.494e-03 -2.081 -2.125 -0.044 24.34 + HCO3- 8.301e-03 7.494e-03 -2.081 -2.125 -0.044 24.39 CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 (0) CaCO3 9.905e-07 9.929e-07 -6.004 -6.003 0.001 (0) - CO3-2 5.736e-07 3.810e-07 -6.241 -6.419 -0.178 -3.59 + CO3-2 5.736e-07 3.810e-07 -6.241 -6.419 -0.178 -3.39 Ca 2.502e-03 - Ca+2 2.337e-03 1.551e-03 -2.631 -2.809 -0.178 -17.64 + Ca+2 2.337e-03 1.551e-03 -2.631 -2.809 -0.178 -17.44 CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 (0) CaCO3 9.905e-07 9.929e-07 -6.004 -6.003 0.001 (0) CaOH+ 3.101e-10 2.789e-10 -9.509 -9.555 -0.046 (0) @@ -1345,7 +1345,7 @@ N(0) 3.443e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.790 -83.838 -0.048 29.04 + NO3- 0.000e+00 0.000e+00 -83.790 -83.838 -0.048 29.09 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.242 -73.241 0.001 (0) @@ -1422,9 +1422,9 @@ N2(g) -1.47 3.380e-02 0.000e+00 1.569e-02 1.569e-02 Total CO2 (mol/kg) = 2.465e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.102e-10 + Electrical balance (eq) = -1.113e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 22 Total H = 1.110447e+02 Total O = 5.556725e+01 @@ -1440,12 +1440,12 @@ C(-4) 7.743e-04 CH4 7.743e-04 7.763e-04 -3.111 -3.110 0.001 (0) C(4) 2.465e-02 CO2 1.607e-02 1.611e-02 -1.794 -1.793 0.001 (0) - HCO3- 8.417e-03 7.595e-03 -2.075 -2.119 -0.045 24.34 + HCO3- 8.417e-03 7.595e-03 -2.075 -2.119 -0.045 24.39 CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 (0) CaCO3 9.797e-07 9.821e-07 -6.009 -6.008 0.001 (0) - CO3-2 5.699e-07 3.779e-07 -6.244 -6.423 -0.178 -3.59 + CO3-2 5.699e-07 3.779e-07 -6.244 -6.423 -0.178 -3.39 Ca 2.502e-03 - Ca+2 2.335e-03 1.547e-03 -2.632 -2.811 -0.179 -17.64 + Ca+2 2.335e-03 1.547e-03 -2.632 -2.811 -0.179 -17.44 CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 (0) CaCO3 9.797e-07 9.821e-07 -6.009 -6.008 0.001 (0) CaOH+ 3.028e-10 2.722e-10 -9.519 -9.565 -0.046 (0) @@ -1459,7 +1459,7 @@ N(0) 3.705e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.622 -61.670 -0.048 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.765 -83.813 -0.048 29.04 + NO3- 0.000e+00 0.000e+00 -83.765 -83.813 -0.048 29.09 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.228 -73.227 0.001 (0) @@ -1538,7 +1538,7 @@ N2(g) -1.46 3.498e-02 0.000e+00 3.316e-02 3.316e-02 Pressure (atm) = 1.10 Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 26 Total H = 1.110674e+02 Total O = 5.557919e+01 @@ -1554,12 +1554,12 @@ C(-4) 7.615e-04 CH4 7.615e-04 7.634e-04 -3.118 -3.117 0.001 (0) C(4) 2.498e-02 CO2 1.634e-02 1.639e-02 -1.787 -1.786 0.001 (0) - HCO3- 8.471e-03 7.643e-03 -2.072 -2.117 -0.045 24.34 + HCO3- 8.471e-03 7.643e-03 -2.072 -2.117 -0.045 24.39 CaHCO3+ 1.670e-04 1.507e-04 -3.777 -3.822 -0.045 (0) CaCO3 9.738e-07 9.762e-07 -6.012 -6.010 0.001 (0) - CO3-2 5.678e-07 3.762e-07 -6.246 -6.425 -0.179 -3.59 + CO3-2 5.678e-07 3.762e-07 -6.246 -6.425 -0.179 -3.39 Ca 2.501e-03 - Ca+2 2.333e-03 1.545e-03 -2.632 -2.811 -0.179 -17.64 + Ca+2 2.333e-03 1.545e-03 -2.632 -2.811 -0.179 -17.44 CaHCO3+ 1.670e-04 1.507e-04 -3.777 -3.822 -0.045 (0) CaCO3 9.738e-07 9.762e-07 -6.012 -6.010 0.001 (0) CaOH+ 2.992e-10 2.689e-10 -9.524 -9.570 -0.046 (0) @@ -1573,7 +1573,7 @@ N(0) 3.835e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.614 -61.662 -0.048 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.753 -83.801 -0.048 29.04 + NO3- 0.000e+00 0.000e+00 -83.753 -83.801 -0.048 29.09 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.220 -73.219 0.001 (0) @@ -1645,7 +1645,7 @@ Total pressure: 0.06 atmospheres ---------------------------------- Component log P P Initial Final Delta -CH4(g) -20.84 1.447e-21 1.371e-21 1.371e-21 0.000e+00 +CH4(g) -20.84 1.446e-21 1.371e-21 1.371e-21 0.000e+00 CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00 H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 0.000e+00 N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 @@ -1712,9 +1712,9 @@ N2(g) -4.45 3.548e-05 0.000e+00 3.363e-05 3.363e-05 Total CO2 (mol/kg) = 6.090e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 11 Total H = 1.110125e+02 Total O = 5.552095e+01 @@ -1729,13 +1729,13 @@ N2(g) -4.45 3.548e-05 0.000e+00 3.363e-05 3.363e-05 C(-4) 7.625e-07 CH4 7.625e-07 7.638e-07 -6.118 -6.117 0.001 (0) C(4) 6.090e-03 - HCO3- 4.885e-03 4.479e-03 -2.311 -2.349 -0.038 24.33 + HCO3- 4.885e-03 4.479e-03 -2.311 -2.349 -0.038 24.37 CO2 1.091e-03 1.093e-03 -2.962 -2.961 0.001 (0) CaHCO3+ 1.052e-04 9.645e-05 -3.978 -4.016 -0.038 (0) CaCO3 5.478e-06 5.488e-06 -5.261 -5.261 0.001 (0) - CO3-2 2.740e-06 1.935e-06 -5.562 -5.713 -0.151 -3.62 + CO3-2 2.740e-06 1.935e-06 -5.562 -5.713 -0.151 -3.46 Ca 2.502e-03 - Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.67 + Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51 CaHCO3+ 1.052e-04 9.645e-05 -3.978 -4.016 -0.038 (0) CaCO3 5.478e-06 5.488e-06 -5.261 -5.261 0.001 (0) CaOH+ 2.823e-09 2.581e-09 -8.549 -8.588 -0.039 (0) @@ -1749,7 +1749,7 @@ N(0) 3.893e-08 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.491 -61.531 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.174 -83.214 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -83.174 -83.214 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.308 -72.307 0.001 (0) @@ -1826,9 +1826,9 @@ N2(g) -4.15 7.118e-05 0.000e+00 6.746e-05 6.746e-05 Total CO2 (mol/kg) = 6.109e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 19 Total H = 1.110127e+02 Total O = 5.552104e+01 @@ -1843,13 +1843,13 @@ N2(g) -4.15 7.118e-05 0.000e+00 6.746e-05 6.746e-05 C(-4) 1.525e-06 CH4 1.525e-06 1.528e-06 -5.817 -5.816 0.001 (0) C(4) 6.109e-03 - HCO3- 4.888e-03 4.481e-03 -2.311 -2.349 -0.038 24.33 + HCO3- 4.888e-03 4.481e-03 -2.311 -2.349 -0.038 24.37 CO2 1.107e-03 1.109e-03 -2.956 -2.955 0.001 (0) CaHCO3+ 1.053e-04 9.649e-05 -3.978 -4.016 -0.038 (0) CaCO3 5.403e-06 5.412e-06 -5.267 -5.267 0.001 (0) - CO3-2 2.702e-06 1.909e-06 -5.568 -5.719 -0.151 -3.62 + CO3-2 2.702e-06 1.909e-06 -5.568 -5.719 -0.151 -3.46 Ca 2.502e-03 - Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.67 + Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51 CaHCO3+ 1.053e-04 9.649e-05 -3.978 -4.016 -0.038 (0) CaCO3 5.403e-06 5.412e-06 -5.267 -5.267 0.001 (0) CaOH+ 2.782e-09 2.544e-09 -8.556 -8.595 -0.039 (0) @@ -1863,7 +1863,7 @@ N(0) 7.810e-08 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.456 -61.496 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.214 -83.254 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -83.214 -83.254 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.455 -72.454 0.001 (0) @@ -1940,9 +1940,9 @@ N2(g) -3.97 1.069e-04 0.000e+00 1.013e-04 1.013e-04 Total CO2 (mol/kg) = 6.127e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 19 Total H = 1.110128e+02 Total O = 5.552113e+01 @@ -1957,13 +1957,13 @@ N2(g) -3.97 1.069e-04 0.000e+00 1.013e-04 1.013e-04 C(-4) 2.288e-06 CH4 2.288e-06 2.292e-06 -5.641 -5.640 0.001 (0) C(4) 6.127e-03 - HCO3- 4.890e-03 4.483e-03 -2.311 -2.348 -0.038 24.33 + HCO3- 4.890e-03 4.483e-03 -2.311 -2.348 -0.038 24.37 CO2 1.124e-03 1.126e-03 -2.949 -2.949 0.001 (0) CaHCO3+ 1.053e-04 9.653e-05 -3.978 -4.015 -0.038 (0) CaCO3 5.329e-06 5.338e-06 -5.273 -5.273 0.001 (0) - CO3-2 2.666e-06 1.883e-06 -5.574 -5.725 -0.151 -3.62 + CO3-2 2.666e-06 1.883e-06 -5.574 -5.725 -0.151 -3.46 Ca 2.502e-03 - Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.67 + Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51 CaHCO3+ 1.053e-04 9.653e-05 -3.978 -4.015 -0.038 (0) CaCO3 5.329e-06 5.338e-06 -5.273 -5.273 0.001 (0) CaOH+ 2.743e-09 2.508e-09 -8.562 -8.601 -0.039 (0) @@ -1977,7 +1977,7 @@ N(0) 1.173e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.438 -61.478 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.237 -83.278 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -83.237 -83.278 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.540 -72.539 0.001 (0) @@ -2054,9 +2054,9 @@ N2(g) -3.85 1.427e-04 0.000e+00 1.353e-04 1.353e-04 Total CO2 (mol/kg) = 6.146e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.08 - Electrical balance (eq) = -1.079e-10 + Electrical balance (eq) = -1.078e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 18 Total H = 1.110129e+02 Total O = 5.552121e+01 @@ -2071,13 +2071,13 @@ N2(g) -3.85 1.427e-04 0.000e+00 1.353e-04 1.353e-04 C(-4) 3.051e-06 CH4 3.051e-06 3.056e-06 -5.516 -5.515 0.001 (0) C(4) 6.146e-03 - HCO3- 4.892e-03 4.485e-03 -2.310 -2.348 -0.038 24.33 + HCO3- 4.892e-03 4.485e-03 -2.310 -2.348 -0.038 24.37 CO2 1.140e-03 1.142e-03 -2.943 -2.942 0.001 (0) CaHCO3+ 1.053e-04 9.657e-05 -3.977 -4.015 -0.038 (0) CaCO3 5.257e-06 5.266e-06 -5.279 -5.279 0.001 (0) - CO3-2 2.630e-06 1.857e-06 -5.580 -5.731 -0.151 -3.62 + CO3-2 2.630e-06 1.857e-06 -5.580 -5.731 -0.151 -3.46 Ca 2.502e-03 - Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.67 + Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51 CaHCO3+ 1.053e-04 9.657e-05 -3.977 -4.015 -0.038 (0) CaCO3 5.257e-06 5.266e-06 -5.279 -5.279 0.001 (0) CaOH+ 2.705e-09 2.473e-09 -8.568 -8.607 -0.039 (0) @@ -2091,7 +2091,7 @@ N(0) 1.566e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.426 -61.466 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.255 -83.295 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -83.255 -83.295 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.599 -72.599 0.001 (0) @@ -2168,9 +2168,9 @@ N2(g) -3.54 2.859e-04 0.000e+00 2.710e-04 2.710e-04 Total CO2 (mol/kg) = 6.220e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.08 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 18 Total H = 1.110133e+02 Total O = 5.552157e+01 @@ -2185,13 +2185,13 @@ N2(g) -3.54 2.859e-04 0.000e+00 2.710e-04 2.710e-04 C(-4) 6.102e-06 CH4 6.102e-06 6.113e-06 -5.214 -5.214 0.001 (0) C(4) 6.220e-03 - HCO3- 4.901e-03 4.493e-03 -2.310 -2.347 -0.038 24.33 + HCO3- 4.901e-03 4.493e-03 -2.310 -2.347 -0.038 24.37 CO2 1.206e-03 1.208e-03 -2.919 -2.918 0.001 (0) CaHCO3+ 1.055e-04 9.673e-05 -3.977 -4.014 -0.038 (0) CaCO3 4.989e-06 4.997e-06 -5.302 -5.301 0.001 (0) - CO3-2 2.497e-06 1.763e-06 -5.603 -5.754 -0.151 -3.62 + CO3-2 2.497e-06 1.763e-06 -5.603 -5.754 -0.151 -3.46 Ca 2.502e-03 - Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.151 -17.67 + Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.151 -17.51 CaHCO3+ 1.055e-04 9.673e-05 -3.977 -4.014 -0.038 (0) CaCO3 4.989e-06 4.997e-06 -5.302 -5.301 0.001 (0) CaOH+ 2.563e-09 2.343e-09 -8.591 -8.630 -0.039 (0) @@ -2205,7 +2205,7 @@ N(0) 3.137e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.402 -61.442 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.301 -83.341 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -83.301 -83.341 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.738 -72.737 0.001 (0) @@ -2282,9 +2282,9 @@ N2(g) -3.24 5.723e-04 0.000e+00 5.424e-04 5.424e-04 Total CO2 (mol/kg) = 6.368e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.10 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.110142e+02 Total O = 5.552227e+01 @@ -2299,13 +2299,13 @@ N2(g) -3.24 5.723e-04 0.000e+00 5.424e-04 5.424e-04 C(-4) 1.221e-05 CH4 1.221e-05 1.223e-05 -4.913 -4.913 0.001 (0) C(4) 6.368e-03 - HCO3- 4.919e-03 4.509e-03 -2.308 -2.346 -0.038 24.33 + HCO3- 4.919e-03 4.509e-03 -2.308 -2.346 -0.038 24.37 CO2 1.336e-03 1.339e-03 -2.874 -2.873 0.001 (0) CaHCO3+ 1.059e-04 9.704e-05 -3.975 -4.013 -0.038 (0) CaCO3 4.531e-06 4.539e-06 -5.344 -5.343 0.001 (0) - CO3-2 2.269e-06 1.602e-06 -5.644 -5.795 -0.151 -3.62 + CO3-2 2.269e-06 1.602e-06 -5.644 -5.795 -0.151 -3.46 Ca 2.502e-03 - Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.67 + Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.51 CaHCO3+ 1.059e-04 9.704e-05 -3.975 -4.013 -0.038 (0) CaCO3 4.531e-06 4.539e-06 -5.344 -5.343 0.001 (0) CaOH+ 2.319e-09 2.120e-09 -8.635 -8.674 -0.039 (0) @@ -2319,7 +2319,7 @@ N(0) 6.279e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.391 -61.431 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.353 -83.393 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -83.353 -83.393 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.866 -72.865 0.001 (0) @@ -2395,10 +2395,10 @@ N2(g) -2.94 1.144e-03 0.000e+00 1.084e-03 1.084e-03 Total alkalinity (eq/kg) = 5.074e-03 Total CO2 (mol/kg) = 6.666e-03 Temperature (deg C) = 25.00 - Pressure (atm) = 0.15 + Pressure (atm) = 0.13 Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 16 Total H = 1.110160e+02 Total O = 5.552368e+01 @@ -2413,13 +2413,13 @@ N2(g) -2.94 1.144e-03 0.000e+00 1.084e-03 1.084e-03 C(-4) 2.441e-05 CH4 2.441e-05 2.445e-05 -4.612 -4.612 0.001 (0) C(4) 6.666e-03 - HCO3- 4.956e-03 4.542e-03 -2.305 -2.343 -0.038 24.33 + HCO3- 4.956e-03 4.542e-03 -2.305 -2.343 -0.038 24.37 CO2 1.598e-03 1.601e-03 -2.796 -2.796 0.001 (0) CaHCO3+ 1.066e-04 9.768e-05 -3.972 -4.010 -0.038 (0) CaCO3 3.842e-06 3.848e-06 -5.415 -5.415 0.001 (0) - CO3-2 1.927e-06 1.359e-06 -5.715 -5.867 -0.152 -3.62 + CO3-2 1.927e-06 1.359e-06 -5.715 -5.867 -0.152 -3.46 Ca 2.502e-03 - Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 -17.67 + Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 -17.51 CaHCO3+ 1.066e-04 9.768e-05 -3.972 -4.010 -0.038 (0) CaCO3 3.842e-06 3.848e-06 -5.415 -5.415 0.001 (0) CaOH+ 1.953e-09 1.785e-09 -8.709 -8.748 -0.039 (0) @@ -2433,7 +2433,7 @@ N(0) 1.255e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.398 -61.439 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.417 -83.457 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -83.417 -83.457 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.978 -72.977 0.001 (0) @@ -2509,10 +2509,10 @@ N2(g) -2.64 2.282e-03 0.000e+00 2.163e-03 2.163e-03 Total alkalinity (eq/kg) = 5.155e-03 Total CO2 (mol/kg) = 7.271e-03 Temperature (deg C) = 25.00 - Pressure (atm) = 0.18 - Electrical balance (eq) = -1.080e-10 + Pressure (atm) = 0.17 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 16 Total H = 1.110196e+02 Total O = 5.552651e+01 @@ -2527,13 +2527,13 @@ N2(g) -2.64 2.282e-03 0.000e+00 2.163e-03 2.163e-03 C(-4) 4.881e-05 CH4 4.881e-05 4.890e-05 -4.311 -4.311 0.001 (0) C(4) 7.271e-03 - HCO3- 5.038e-03 4.615e-03 -2.298 -2.336 -0.038 24.33 + HCO3- 5.038e-03 4.615e-03 -2.298 -2.336 -0.038 24.37 CO2 2.121e-03 2.125e-03 -2.673 -2.673 0.001 (0) CaHCO3+ 1.081e-04 9.905e-05 -3.966 -4.004 -0.038 (0) CaCO3 2.982e-06 2.987e-06 -5.525 -5.525 0.001 (0) - CO3-2 1.501e-06 1.057e-06 -5.824 -5.976 -0.152 -3.62 + CO3-2 1.501e-06 1.057e-06 -5.824 -5.976 -0.152 -3.46 Ca 2.502e-03 - Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.67 + Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.51 CaHCO3+ 1.081e-04 9.905e-05 -3.966 -4.004 -0.038 (0) CaCO3 2.982e-06 2.987e-06 -5.525 -5.525 0.001 (0) CaOH+ 1.493e-09 1.364e-09 -8.826 -8.865 -0.039 (0) @@ -2547,7 +2547,7 @@ N(0) 2.504e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.431 -61.471 -0.040 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.494 -83.534 -0.040 29.03 + NO3- 0.000e+00 0.000e+00 -83.494 -83.534 -0.040 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.067 -73.066 0.001 (0) @@ -2623,10 +2623,10 @@ N2(g) -2.35 4.438e-03 0.000e+00 4.206e-03 4.206e-03 Total alkalinity (eq/kg) = 5.336e-03 Total CO2 (mol/kg) = 8.450e-03 Temperature (deg C) = 25.00 - Pressure (atm) = 0.29 - Electrical balance (eq) = -1.081e-10 + Pressure (atm) = 0.27 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 15 Total H = 1.110264e+02 Total O = 5.553193e+01 @@ -2641,13 +2641,13 @@ N2(g) -2.35 4.438e-03 0.000e+00 4.206e-03 4.206e-03 C(-4) 9.531e-05 CH4 9.531e-05 9.548e-05 -4.021 -4.020 0.001 (0) C(4) 8.450e-03 - HCO3- 5.218e-03 4.776e-03 -2.282 -2.321 -0.038 24.33 + HCO3- 5.218e-03 4.776e-03 -2.282 -2.321 -0.038 24.37 CO2 3.117e-03 3.123e-03 -2.506 -2.505 0.001 (0) CaHCO3+ 1.115e-04 1.020e-04 -3.953 -3.991 -0.038 (0) CaCO3 2.163e-06 2.167e-06 -5.665 -5.664 0.001 (0) - CO3-2 1.098e-06 7.703e-07 -5.959 -6.113 -0.154 -3.62 + CO3-2 1.098e-06 7.703e-07 -5.959 -6.113 -0.154 -3.45 Ca 2.502e-03 - Ca+2 2.388e-03 1.674e-03 -2.622 -2.776 -0.154 -17.67 + Ca+2 2.388e-03 1.674e-03 -2.622 -2.776 -0.154 -17.50 CaHCO3+ 1.115e-04 1.020e-04 -3.953 -3.991 -0.038 (0) CaCO3 2.163e-06 2.167e-06 -5.665 -5.664 0.001 (0) CaOH+ 1.047e-09 9.555e-10 -8.980 -9.020 -0.040 (0) @@ -2661,7 +2661,7 @@ N(0) 4.869e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.485 -61.526 -0.041 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.579 -83.620 -0.041 29.03 + NO3- 0.000e+00 0.000e+00 -83.579 -83.620 -0.041 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.128 -73.128 0.001 (0) @@ -2738,9 +2738,9 @@ N2(g) -2.05 8.819e-03 0.000e+00 8.359e-03 8.359e-03 Total CO2 (mol/kg) = 1.093e-02 Temperature (deg C) = 25.00 Pressure (atm) = 0.42 - Electrical balance (eq) = -1.157e-10 + Electrical balance (eq) = -1.131e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 15 Total H = 1.110406e+02 Total O = 5.554313e+01 @@ -2755,13 +2755,13 @@ N2(g) -2.05 8.819e-03 0.000e+00 8.359e-03 8.359e-03 C(-4) 1.905e-04 CH4 1.905e-04 1.909e-04 -3.720 -3.719 0.001 (0) C(4) 1.093e-02 - HCO3- 5.651e-03 5.161e-03 -2.248 -2.287 -0.039 24.33 + HCO3- 5.651e-03 5.161e-03 -2.248 -2.287 -0.039 24.37 CO2 5.157e-03 5.167e-03 -2.288 -2.287 0.001 (0) CaHCO3+ 1.193e-04 1.090e-04 -3.923 -3.963 -0.039 (0) CaCO3 1.509e-06 1.512e-06 -5.821 -5.820 0.001 (0) - CO3-2 7.815e-07 5.437e-07 -6.107 -6.265 -0.158 -3.61 + CO3-2 7.815e-07 5.437e-07 -6.107 -6.265 -0.158 -3.45 Ca 2.502e-03 - Ca+2 2.381e-03 1.655e-03 -2.623 -2.781 -0.158 -17.66 + Ca+2 2.381e-03 1.655e-03 -2.623 -2.781 -0.158 -17.50 CaHCO3+ 1.193e-04 1.090e-04 -3.923 -3.963 -0.039 (0) CaCO3 1.509e-06 1.512e-06 -5.821 -5.820 0.001 (0) CaOH+ 6.775e-10 6.170e-10 -9.169 -9.210 -0.041 (0) @@ -2775,7 +2775,7 @@ N(0) 9.675e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.550 -61.592 -0.042 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.665 -83.707 -0.042 29.03 + NO3- 0.000e+00 0.000e+00 -83.665 -83.707 -0.042 29.07 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.170 -73.169 0.001 (0) @@ -2852,9 +2852,9 @@ N2(g) -1.76 1.753e-02 0.000e+00 1.661e-02 1.661e-02 Total CO2 (mol/kg) = 1.598e-02 Temperature (deg C) = 25.00 Pressure (atm) = 0.65 - Electrical balance (eq) = -1.124e-10 + Electrical balance (eq) = -1.079e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 16 Total H = 1.110691e+02 Total O = 5.556564e+01 @@ -2870,12 +2870,12 @@ C(-4) 3.809e-04 CH4 3.809e-04 3.817e-04 -3.419 -3.418 0.001 (0) C(4) 1.598e-02 CO2 9.233e-03 9.252e-03 -2.035 -2.034 0.001 (0) - HCO3- 6.614e-03 6.013e-03 -2.180 -2.221 -0.041 24.33 + HCO3- 6.614e-03 6.013e-03 -2.180 -2.221 -0.041 24.38 CaHCO3+ 1.362e-04 1.239e-04 -3.866 -3.907 -0.041 (0) CaCO3 1.116e-06 1.118e-06 -5.952 -5.952 0.001 (0) - CO3-2 6.031e-07 4.122e-07 -6.220 -6.385 -0.165 -3.60 + CO3-2 6.031e-07 4.122e-07 -6.220 -6.385 -0.165 -3.43 Ca 2.501e-03 - Ca+2 2.364e-03 1.614e-03 -2.626 -2.792 -0.166 -17.65 + Ca+2 2.364e-03 1.614e-03 -2.626 -2.792 -0.166 -17.48 CaHCO3+ 1.362e-04 1.239e-04 -3.866 -3.907 -0.041 (0) CaCO3 1.116e-06 1.118e-06 -5.952 -5.952 0.001 (0) CaOH+ 4.320e-10 3.915e-10 -9.365 -9.407 -0.043 (0) @@ -2889,7 +2889,7 @@ N(0) 1.923e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.604 -61.648 -0.044 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.730 -83.774 -0.044 29.03 + NO3- 0.000e+00 0.000e+00 -83.730 -83.774 -0.044 29.08 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.194 -73.193 0.001 (0) @@ -2942,7 +2942,7 @@ Component log P P Initial Final Delta CH4(g) -0.26 5.529e-01 1.371e-21 5.241e-01 5.241e-01 CO2(g) -0.29 5.117e-01 2.997e-02 4.851e-01 4.551e-01 -H2O(g) -1.51 3.089e-02 2.929e-02 2.928e-02 -9.211e-06 +H2O(g) -1.51 3.089e-02 2.929e-02 2.928e-02 -9.250e-06 N2(g) -1.46 3.493e-02 0.000e+00 3.311e-02 3.311e-02 -----------------------------Solution composition------------------------------ @@ -2966,9 +2966,9 @@ N2(g) -1.46 3.493e-02 0.000e+00 3.311e-02 3.311e-02 Total CO2 (mol/kg) = 2.612e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.14 - Electrical balance (eq) = -1.084e-10 + Electrical balance (eq) = -1.081e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 21 Total H = 1.111261e+02 Total O = 5.561070e+01 @@ -2984,12 +2984,12 @@ C(-4) 7.616e-04 CH4 7.616e-04 7.635e-04 -3.118 -3.117 0.001 (0) C(4) 2.612e-02 CO2 1.738e-02 1.742e-02 -1.760 -1.759 0.001 (0) - HCO3- 8.568e-03 7.727e-03 -2.067 -2.112 -0.045 24.34 + HCO3- 8.568e-03 7.727e-03 -2.067 -2.112 -0.045 24.39 CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 (0) CaCO3 9.336e-07 9.359e-07 -6.030 -6.029 0.001 (0) - CO3-2 5.466e-07 3.616e-07 -6.262 -6.442 -0.179 -3.59 + CO3-2 5.466e-07 3.616e-07 -6.262 -6.442 -0.179 -3.39 Ca 2.500e-03 - Ca+2 2.331e-03 1.541e-03 -2.633 -2.812 -0.180 -17.64 + Ca+2 2.331e-03 1.541e-03 -2.633 -2.812 -0.180 -17.44 CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 (0) CaCO3 9.336e-07 9.359e-07 -6.030 -6.029 0.001 (0) CaOH+ 2.838e-10 2.550e-10 -9.547 -9.594 -0.046 (0) @@ -3003,7 +3003,7 @@ N(0) 3.830e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.626 -61.674 -0.048 (0) N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.759 -83.807 -0.048 29.04 + NO3- 0.000e+00 0.000e+00 -83.759 -83.807 -0.048 29.09 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.207 -73.206 0.001 (0) diff --git a/ex7.sel b/ex7.sel index 7b8f0378..04de3033 100644 --- a/ex7.sel +++ b/ex7.sel @@ -1,9 +1,9 @@ sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 1 react -99 -1.5000 -20.8396 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 1 react -99 -1.5000 -20.8397 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3544 -0.4403 -3.8960 -8.3808 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2454 -0.1393 -3.6435 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 3.0000e-03 -1.1598 -0.0002 -3.4911 -8.0863 1.1000e+00 1.3482e-04 2.9986e-03 8.4836e-06 1.2251e-04 3.9562e-08 0.0000e+00 + 2 react 3.0000e-03 -1.1598 -0.0002 -3.4911 -8.0863 1.1000e+00 1.3482e-04 2.9986e-03 8.4837e-06 1.2251e-04 3.9562e-08 0.0000e+00 2 react 4.0000e-03 -1.0937 -0.0052 -3.3105 -8.0227 1.1000e+00 7.1109e-04 1.5816e-02 5.2097e-05 6.3871e-04 3.1624e-07 0.0000e+00 2 react 8.0000e-03 -0.9117 -0.0244 -2.8894 -7.8876 1.1000e+00 3.1427e-03 6.9899e-02 3.5011e-04 2.7006e-03 3.6855e-06 0.0000e+00 2 react 1.6000e-02 -0.7187 -0.0582 -2.4625 -7.7592 1.1000e+00 8.5740e-03 1.9070e-01 1.4898e-03 6.8165e-03 2.6873e-05 0.0000e+00 @@ -13,7 +13,7 @@ 2 react 2.5000e-01 -0.3402 -0.2359 -1.5030 -7.4881 1.1000e+00 2.4517e-01 5.4531e+00 1.0182e-01 1.2946e-01 7.0001e-03 0.0000e+00 2 react 5.0000e-01 -0.3250 -0.2501 -1.4711 -7.4832 1.1000e+00 5.1067e-01 1.1358e+01 2.1963e-01 2.6101e-01 1.5690e-02 0.0000e+00 2 react 1.0000e+00 -0.3176 -0.2574 -1.4562 -7.4812 1.1000e+00 1.0428e+00 2.3193e+01 4.5619e-01 5.2412e-01 3.3161e-02 0.0000e+00 - 3 i_gas -99 -1.5000 -20.8396 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 3 i_gas -99 -1.5000 -20.8397 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3 react 1.0000e-03 -1.4934 -3.2570 -4.4500 -9.6620 6.3591e-02 6.0274e-02 2.3190e+01 3.0429e-02 5.2448e-04 3.3633e-05 0.0000e+00 3 react 2.0000e-03 -1.4870 -2.9559 -4.1477 -9.4003 6.4661e-02 6.1288e-02 2.3190e+01 3.0885e-02 1.0491e-03 6.7465e-05 0.0000e+00 3 react 3.0000e-03 -1.4806 -2.7798 -3.9709 -9.2483 6.5731e-02 6.2303e-02 2.3190e+01 3.1341e-02 1.5738e-03 1.0135e-04 0.0000e+00 diff --git a/ex8.out b/ex8.out index 8b5ef6a1..fb59b241 100644 --- a/ex8.out +++ b/ex8.out @@ -208,9 +208,9 @@ Initial solution 2. H(0) 1.384e-27 H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.14 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.981e-02 - Na+ 9.981e-02 7.814e-02 -1.001 -1.107 -0.106 -1.06 + Na+ 9.981e-02 7.814e-02 -1.001 -1.107 -0.106 -0.91 NaOH 5.028e-08 5.145e-08 -7.299 -7.289 0.010 (0) O(0) 1.615e-38 O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 (0) @@ -348,7 +348,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -1.123e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 16 + Iterations = 15 Total H = 1.110122e+02 Total O = 5.580609e+01 @@ -363,16 +363,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.07 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 (0) N(0) 1.543e-06 N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010 (0) N(3) 2.412e-13 NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.20 Na 9.987e-02 - Na+ 9.987e-02 7.819e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.987e-02 7.819e-02 -1.001 -1.107 -0.106 -1.00 NaOH 5.032e-11 5.149e-11 -10.298 -10.288 0.010 (0) O(0) 3.859e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 (0) @@ -482,7 +482,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -9.671e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 15 + Iterations = 20 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -497,19 +497,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 17.96 - NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 (0) + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.16 + NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 (0) N(0) 1.111e-06 - N2 5.554e-07 5.683e-07 -6.255 -6.245 0.010 (0) + N2 5.555e-07 5.684e-07 -6.255 -6.245 0.010 (0) N(3) 2.843e-13 NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.990e-02 - Na+ 9.990e-02 7.821e-02 -1.000 -1.107 -0.106 -1.11 + Na+ 9.990e-02 7.821e-02 -1.000 -1.107 -0.106 -0.91 NaOH 8.949e-11 9.158e-11 -10.048 -10.038 0.010 (0) O(0) 2.777e-06 - O2 1.388e-06 1.421e-06 -5.857 -5.847 0.010 (0) + O2 1.388e-06 1.421e-06 -5.857 -5.848 0.010 (0) Zn 9.910e-08 Zn+2 9.909e-08 3.733e-08 -7.004 -7.428 -0.424 (0) ZnOH+ 9.281e-12 7.254e-12 -11.032 -11.139 -0.107 (0) @@ -616,7 +616,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -8.217e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 15 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -631,16 +631,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 (0) N(0) 7.994e-07 N2 3.997e-07 4.090e-07 -6.398 -6.388 0.010 (0) N(3) 3.351e-13 NO2- 3.351e-13 2.526e-13 -12.475 -12.598 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.991e-02 - Na+ 9.991e-02 7.822e-02 -1.000 -1.107 -0.106 -1.11 + Na+ 9.991e-02 7.822e-02 -1.000 -1.107 -0.106 -0.91 NaOH 1.592e-10 1.629e-10 -9.798 -9.788 0.010 (0) O(0) 1.998e-06 O2 9.992e-07 1.023e-06 -6.000 -5.990 0.010 (0) @@ -750,7 +750,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -6.891e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 15 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580615e+01 @@ -765,16 +765,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 (0) N(0) 5.753e-07 N2 2.877e-07 2.944e-07 -6.541 -6.531 0.010 (0) N(3) 3.950e-13 NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.993e-02 - Na+ 9.993e-02 7.824e-02 -1.000 -1.107 -0.106 -1.11 + Na+ 9.993e-02 7.824e-02 -1.000 -1.107 -0.106 -0.91 NaOH 2.831e-10 2.897e-10 -9.548 -9.538 0.010 (0) O(0) 1.438e-06 O2 7.191e-07 7.359e-07 -6.143 -6.133 0.010 (0) @@ -884,7 +884,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -5.703e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 14 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580616e+01 @@ -899,19 +899,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 (0) -N(0) 4.140e-07 +N(0) 4.141e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 (0) N(3) 4.656e-13 NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.994e-02 - Na+ 9.994e-02 7.824e-02 -1.000 -1.107 -0.106 -1.11 + Na+ 9.994e-02 7.824e-02 -1.000 -1.107 -0.106 -0.91 NaOH 5.035e-10 5.152e-10 -9.298 -9.288 0.010 (0) O(0) 1.035e-06 - O2 5.176e-07 5.296e-07 -6.286 -6.276 0.010 (0) + O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 (0) Zn 8.452e-08 Zn+2 8.448e-08 3.182e-08 -7.073 -7.497 -0.424 (0) ZnOH+ 4.449e-11 3.477e-11 -10.352 -10.459 -0.107 (0) @@ -1018,7 +1018,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -4.650e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 14 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580617e+01 @@ -1033,19 +1033,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 (0) N(0) 2.980e-07 N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 (0) -N(3) 5.488e-13 - NO2- 5.488e-13 4.137e-13 -12.261 -12.383 -0.123 (0) +N(3) 5.489e-13 + NO2- 5.489e-13 4.137e-13 -12.261 -12.383 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.995e-02 - Na+ 9.995e-02 7.825e-02 -1.000 -1.106 -0.106 -1.11 + Na+ 9.995e-02 7.825e-02 -1.000 -1.106 -0.106 -0.91 NaOH 8.954e-10 9.163e-10 -9.048 -9.038 0.010 (0) O(0) 7.449e-07 - O2 3.725e-07 3.811e-07 -6.429 -6.419 0.010 (0) + O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 (0) Zn 6.676e-08 Zn+2 6.670e-08 2.512e-08 -7.176 -7.600 -0.424 (0) ZnOH+ 6.247e-11 4.882e-11 -10.204 -10.311 -0.107 (0) @@ -1152,7 +1152,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -3.724e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 14 + Iterations = 21 Total H = 1.110124e+02 Total O = 5.580618e+01 @@ -1167,19 +1167,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 (0) N(0) 2.145e-07 - N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 (0) + N2 1.073e-07 1.098e-07 -6.970 -6.960 0.010 (0) N(3) 6.470e-13 NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.996e-02 - Na+ 9.996e-02 7.826e-02 -1.000 -1.106 -0.106 -1.11 + Na+ 9.996e-02 7.826e-02 -1.000 -1.106 -0.106 -0.91 NaOH 1.592e-09 1.630e-09 -8.798 -8.788 0.010 (0) O(0) 5.361e-07 - O2 2.681e-07 2.743e-07 -6.572 -6.562 0.010 (0) + O2 2.680e-07 2.743e-07 -6.572 -6.562 0.010 (0) Zn 4.239e-08 Zn+2 4.232e-08 1.594e-08 -7.373 -7.797 -0.424 (0) ZnOH+ 7.049e-11 5.509e-11 -10.152 -10.259 -0.107 (0) @@ -1286,7 +1286,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -2.913e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 21 Total H = 1.110124e+02 Total O = 5.580619e+01 @@ -1301,19 +1301,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -54.170 -54.297 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 (0) -N(0) 1.543e-07 - N2 7.717e-08 7.897e-08 -7.113 -7.103 0.010 (0) -N(3) 7.626e-13 - NO2- 7.626e-13 5.748e-13 -12.118 -12.240 -0.123 (0) +N(0) 1.546e-07 + N2 7.730e-08 7.910e-08 -7.112 -7.102 0.010 (0) +N(3) 7.629e-13 + NO2- 7.629e-13 5.750e-13 -12.118 -12.240 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.997e-02 - Na+ 9.997e-02 7.827e-02 -1.000 -1.106 -0.106 -1.11 + Na+ 9.997e-02 7.827e-02 -1.000 -1.106 -0.106 -0.91 NaOH 2.832e-09 2.898e-09 -8.548 -8.538 0.010 (0) -O(0) 3.858e-07 - O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 (0) +O(0) 3.856e-07 + O2 1.928e-07 1.973e-07 -6.715 -6.705 0.010 (0) Zn 2.112e-08 Zn+2 2.105e-08 7.929e-09 -7.677 -8.101 -0.424 (0) ZnOH+ 6.235e-11 4.872e-11 -10.205 -10.312 -0.107 (0) @@ -1420,7 +1420,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -2.203e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.580619e+01 @@ -1435,16 +1435,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 (0) N(0) 1.111e-07 N2 5.554e-08 5.683e-08 -7.255 -7.245 0.010 (0) N(3) 8.990e-13 NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.998e-02 - Na+ 9.998e-02 7.827e-02 -1.000 -1.106 -0.106 -1.11 + Na+ 9.998e-02 7.827e-02 -1.000 -1.106 -0.106 -0.91 NaOH 5.037e-09 5.154e-09 -8.298 -8.288 0.010 (0) O(0) 2.777e-07 O2 1.388e-07 1.421e-07 -6.857 -6.847 0.010 (0) @@ -1554,7 +1554,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -1.576e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.580620e+01 @@ -1569,19 +1569,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.726 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 (0) -N(0) 7.994e-08 - N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 (0) +N(0) 7.998e-08 + N2 3.999e-08 4.092e-08 -7.398 -7.388 0.010 (0) N(3) 1.060e-12 - NO2- 1.060e-12 7.987e-13 -11.975 -12.098 -0.123 (0) + NO2- 1.060e-12 7.988e-13 -11.975 -12.098 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.998e-02 - Na+ 9.998e-02 7.828e-02 -1.000 -1.106 -0.106 -1.11 + Na+ 9.998e-02 7.828e-02 -1.000 -1.106 -0.106 -0.91 NaOH 8.957e-09 9.166e-09 -8.048 -8.038 0.010 (0) O(0) 1.998e-07 - O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 (0) + O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 (0) Zn 3.336e-09 Zn+2 3.300e-09 1.243e-09 -8.481 -8.906 -0.424 (0) ZnOH+ 3.091e-11 2.415e-11 -10.510 -10.617 -0.107 (0) @@ -1688,7 +1688,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -1.014e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.580621e+01 @@ -1703,19 +1703,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 (0) -N(0) 5.753e-08 - N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 (0) +N(0) 5.754e-08 + N2 2.877e-08 2.944e-08 -7.541 -7.531 0.010 (0) N(3) 1.249e-12 - NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123 (0) + NO2- 1.249e-12 9.415e-13 -11.903 -12.026 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.999e-02 - Na+ 9.999e-02 7.828e-02 -1.000 -1.106 -0.106 -1.11 + Na+ 9.999e-02 7.828e-02 -1.000 -1.106 -0.106 -0.91 NaOH 1.593e-08 1.630e-08 -7.798 -7.788 0.010 (0) O(0) 1.438e-07 - O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010 (0) + O2 7.191e-08 7.358e-08 -7.143 -7.133 0.010 (0) Zn 1.216e-09 Zn+2 1.190e-09 4.483e-10 -8.924 -9.348 -0.424 (0) ZnOH+ 1.982e-11 1.549e-11 -10.703 -10.810 -0.107 (0) @@ -1822,7 +1822,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -4.965e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 11 Total H = 1.110124e+02 Total O = 5.580621e+01 @@ -1837,16 +1837,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 (0) N(0) 4.140e-08 N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 (0) N(3) 1.472e-12 NO2- 1.472e-12 1.110e-12 -11.832 -11.955 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 1.000e-01 - Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 -1.11 + Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 -0.91 NaOH 2.833e-08 2.899e-08 -7.548 -7.538 0.010 (0) O(0) 1.035e-07 O2 5.175e-08 5.296e-08 -7.286 -7.276 0.010 (0) @@ -1956,7 +1956,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -1.788e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 11 Total H = 1.110124e+02 Total O = 5.580622e+01 @@ -1971,16 +1971,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 (0) N(0) 2.980e-08 N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 (0) N(3) 1.736e-12 NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 1.000e-01 - Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 -1.11 + Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 -0.91 NaOH 5.038e-08 5.155e-08 -7.298 -7.288 0.010 (0) O(0) 7.449e-08 O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 (0) @@ -2137,16 +2137,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.16 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 (0) -N(0) 1.543e-06 - N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010 (0) +N(0) 1.544e-06 + N2 7.719e-07 7.899e-07 -6.112 -6.102 0.010 (0) N(3) 2.412e-13 - NO2- 2.412e-13 1.818e-13 -12.618 -12.741 -0.123 (0) + NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.967e-02 - Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106 -1.11 + Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106 -0.91 NaOH 5.021e-11 5.138e-11 -10.299 -10.289 0.010 (0) O(0) 3.858e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 (0) @@ -2271,19 +2271,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.16 NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 (0) N(0) 1.111e-06 - N2 5.555e-07 5.684e-07 -6.255 -6.245 0.010 (0) + N2 5.556e-07 5.685e-07 -6.255 -6.245 0.010 (0) N(3) 2.843e-13 NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.970e-02 - Na+ 9.970e-02 7.805e-02 -1.001 -1.108 -0.106 -1.11 + Na+ 9.970e-02 7.805e-02 -1.001 -1.108 -0.106 -0.91 NaOH 8.931e-11 9.139e-11 -10.049 -10.039 0.010 (0) O(0) 2.776e-06 - O2 1.388e-06 1.421e-06 -5.858 -5.848 0.010 (0) + O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 (0) Zn 9.923e-05 Zn+2 9.922e-05 3.736e-05 -4.003 -4.428 -0.424 (0) ZnOH+ 9.291e-09 7.261e-09 -8.032 -8.139 -0.107 (0) @@ -2390,7 +2390,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -8.263e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 21 + Iterations = 22 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -2405,19 +2405,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 (0) -N(0) 7.999e-07 - N2 4.000e-07 4.093e-07 -6.398 -6.388 0.010 (0) -N(3) 3.352e-13 - NO2- 3.352e-13 2.526e-13 -12.475 -12.598 -0.123 (0) +N(0) 7.993e-07 + N2 3.997e-07 4.090e-07 -6.398 -6.388 0.010 (0) +N(3) 3.351e-13 + NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.972e-02 - Na+ 9.972e-02 7.806e-02 -1.001 -1.108 -0.106 -1.11 + Na+ 9.972e-02 7.806e-02 -1.001 -1.108 -0.106 -0.91 NaOH 1.588e-10 1.625e-10 -9.799 -9.789 0.010 (0) O(0) 1.998e-06 - O2 9.989e-07 1.022e-06 -6.000 -5.990 0.010 (0) + O2 9.992e-07 1.022e-06 -6.000 -5.990 0.010 (0) Zn 9.832e-05 Zn+2 9.830e-05 3.702e-05 -4.007 -4.432 -0.424 (0) ZnOH+ 1.637e-08 1.279e-08 -7.786 -7.893 -0.107 (0) @@ -2524,7 +2524,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -6.973e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 23 + Iterations = 22 Total H = 1.110123e+02 Total O = 5.580615e+01 @@ -2539,16 +2539,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 (0) N(0) 5.753e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 (0) N(3) 3.950e-13 NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.973e-02 - Na+ 9.973e-02 7.808e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.973e-02 7.808e-02 -1.001 -1.107 -0.106 -0.91 NaOH 2.825e-10 2.891e-10 -9.549 -9.539 0.010 (0) O(0) 1.438e-06 O2 7.191e-07 7.358e-07 -6.143 -6.133 0.010 (0) @@ -2673,16 +2673,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 (0) N(0) 4.140e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 (0) N(3) 4.656e-13 NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.975e-02 - Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 -0.91 NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 (0) O(0) 1.035e-06 O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 (0) @@ -2807,16 +2807,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 (0) N(0) 2.980e-07 N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 (0) N(3) 5.489e-13 NO2- 5.489e-13 4.137e-13 -12.261 -12.383 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.976e-02 - Na+ 9.976e-02 7.810e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.976e-02 7.810e-02 -1.001 -1.107 -0.106 -0.91 NaOH 8.936e-10 9.145e-10 -9.049 -9.039 0.010 (0) O(0) 7.448e-07 O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 (0) @@ -2941,18 +2941,18 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -53.956 -54.083 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 (0) -N(0) 2.145e-07 - N2 1.073e-07 1.098e-07 -6.970 -6.960 0.010 (0) -N(3) 6.470e-13 - NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123 (0) +N(0) 2.146e-07 + N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 (0) +N(3) 6.471e-13 + NO2- 6.471e-13 4.877e-13 -12.189 -12.312 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.978e-02 - Na+ 9.978e-02 7.811e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.978e-02 7.811e-02 -1.001 -1.107 -0.106 -0.91 NaOH 1.589e-09 1.626e-09 -8.799 -8.789 0.010 (0) -O(0) 5.360e-07 +O(0) 5.359e-07 O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 (0) Zn 9.074e-05 Zn+2 9.058e-05 3.411e-05 -4.043 -4.467 -0.424 (0) @@ -3060,7 +3060,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -3.290e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 22 + Iterations = 23 Total H = 1.110124e+02 Total O = 5.580621e+01 @@ -3075,19 +3075,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.170 -54.297 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 (0) -N(0) 1.546e-07 - N2 7.729e-08 7.909e-08 -7.112 -7.102 0.010 (0) -N(3) 7.629e-13 - NO2- 7.629e-13 5.749e-13 -12.118 -12.240 -0.123 (0) +N(0) 1.543e-07 + N2 7.716e-08 7.896e-08 -7.113 -7.103 0.010 (0) +N(3) 7.626e-13 + NO2- 7.626e-13 5.748e-13 -12.118 -12.241 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.980e-02 - Na+ 9.980e-02 7.813e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.980e-02 7.813e-02 -1.001 -1.107 -0.106 -0.91 NaOH 2.827e-09 2.893e-09 -8.549 -8.539 0.010 (0) -O(0) 3.856e-07 - O2 1.928e-07 1.973e-07 -6.715 -6.705 0.010 (0) +O(0) 3.858e-07 + O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 (0) Zn 8.483e-05 Zn+2 8.457e-05 3.184e-05 -4.073 -4.497 -0.424 (0) ZnOH+ 2.504e-07 1.957e-07 -6.601 -6.708 -0.107 (0) @@ -3194,7 +3194,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -2.821e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 + Iterations = 24 Total H = 1.110125e+02 Total O = 5.580624e+01 @@ -3209,16 +3209,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 (0) N(0) 1.111e-07 N2 5.553e-08 5.683e-08 -7.255 -7.245 0.010 (0) N(3) 8.990e-13 NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.982e-02 - Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106 -0.91 NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010 (0) O(0) 2.777e-07 O2 1.388e-07 1.421e-07 -6.858 -6.848 0.010 (0) @@ -3328,7 +3328,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -2.514e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 + Iterations = 23 Total H = 1.110125e+02 Total O = 5.580627e+01 @@ -3343,19 +3343,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 (0) -N(0) 7.993e-08 - N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 (0) +N(0) 7.995e-08 + N2 3.998e-08 4.091e-08 -7.398 -7.388 0.010 (0) N(3) 1.060e-12 - NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123 (0) + NO2- 1.060e-12 7.987e-13 -11.975 -12.098 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29 Na 9.985e-02 - Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 -0.91 NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 (0) O(0) 1.998e-07 - O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 (0) + O2 9.991e-08 1.022e-07 -7.000 -6.990 0.010 (0) Zn 6.245e-05 Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 (0) ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 (0) @@ -3462,7 +3462,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -2.290e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.580630e+01 @@ -3477,19 +3477,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 (0) -N(0) 5.753e-08 - N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 (0) -N(3) 1.249e-12 - NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123 (0) +N(0) 5.763e-08 + N2 2.881e-08 2.948e-08 -7.540 -7.530 0.010 (0) +N(3) 1.250e-12 + NO2- 1.250e-12 9.417e-13 -11.903 -12.026 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.988e-02 - Na+ 9.988e-02 7.819e-02 -1.001 -1.107 -0.106 -1.11 + Na+ 9.988e-02 7.819e-02 -1.001 -1.107 -0.106 -0.91 NaOH 1.591e-08 1.628e-08 -7.798 -7.788 0.010 (0) -O(0) 1.438e-07 - O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010 (0) +O(0) 1.437e-07 + O2 7.186e-08 7.354e-08 -7.144 -7.134 0.010 (0) Zn 4.942e-05 Zn+2 4.839e-05 1.822e-05 -4.315 -4.739 -0.424 (0) ZnOH+ 8.058e-07 6.297e-07 -6.094 -6.201 -0.107 (0) @@ -3505,7 +3505,7 @@ Zn 4.942e-05 H2(g) -39.47 -42.62 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.27 -7.53 -3.26 N2 - NH3(g) -58.46 -56.69 1.77 NH3 + NH3(g) -58.45 -56.68 1.77 NH3 O2(g) -4.24 -7.13 -2.89 O2 Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 @@ -3611,19 +3611,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -55.024 -55.152 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 (0) -N(0) 4.168e-08 - N2 2.084e-08 2.132e-08 -7.681 -7.671 0.010 (0) -N(3) 1.474e-12 - NO2- 1.474e-12 1.111e-12 -11.831 -11.954 -0.123 (0) +N(0) 4.174e-08 + N2 2.087e-08 2.136e-08 -7.680 -7.670 0.010 (0) +N(3) 1.475e-12 + NO2- 1.475e-12 1.112e-12 -11.831 -11.954 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.991e-02 - Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106 -1.11 + Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106 -0.91 NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010 (0) O(0) 1.032e-07 - O2 5.162e-08 5.282e-08 -7.287 -7.277 0.010 (0) + O2 5.159e-08 5.279e-08 -7.287 -7.277 0.010 (0) Zn 3.750e-05 Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424 (0) ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107 (0) @@ -3640,7 +3640,7 @@ Zn 3.750e-05 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.41 -7.67 -3.26 N2 NH3(g) -58.42 -56.65 1.77 NH3 - O2(g) -4.38 -7.28 -2.89 O2 + O2(g) -4.39 -7.28 -2.89 O2 Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 @@ -3730,7 +3730,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -1.856e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 26 + Iterations = 25 Total H = 1.110127e+02 Total O = 5.580635e+01 @@ -3745,16 +3745,16 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 (0) N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 17.96 + NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 18.16 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 (0) N(0) 2.980e-08 N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 (0) N(3) 1.736e-12 NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 (0) N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 + NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29 Na 9.993e-02 - Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106 -1.11 + Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106 -0.91 NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010 (0) O(0) 7.449e-08 O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 (0) diff --git a/ex8.sel b/ex8.sel index e6f975bc..605c4c52 100644 --- a/ex8.sel +++ b/ex8.sel @@ -6,22 +6,22 @@ 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19766e-06 0.0999713 0.999999 -5.70276e-05 -0.028522 8.4476e-08 6.2406e-10 1.4855e-08 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.56922e-07 0.0999766 0.999999 -4.64966e-05 -0.0232538 6.6695e-08 1.3446e-09 3.1897e-08 11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.39973e-07 0.0999813 0.999999 -3.72384e-05 -0.0186227 4.2322e-08 2.3406e-09 5.5265e-08 - 12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.38865e-07 0.0999854 0.999999 -2.91306e-05 -0.0145674 2.1052e-08 3.2179e-09 7.5665e-08 + 12 react 1 -99 0 1 6.75 13.0945 -99 25.000 -1.38865e-07 0.0999854 0.999999 -2.91306e-05 -0.0145674 2.1052e-08 3.2179e-09 7.5665e-08 13 react 1 -99 0 1 7 12.8089 -99 25.000 1.49123e-08 0.0999891 1 -2.20259e-05 -0.0110142 8.7494e-09 3.7289e-09 8.7472e-08 - 14 react 1 -99 0 1 7.25 12.5232 -99 25.000 1.73752e-07 0.0999923 1 -1.57575e-05 -0.00787937 3.3000e-09 3.9564e-09 9.2708e-08 - 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.91767e-07 0.0999953 1 -1.01388e-05 -0.00506966 1.1903e-09 4.0447e-09 9.4740e-08 + 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.73752e-07 0.0999923 1 -1.57575e-05 -0.00787937 3.3000e-09 3.9564e-09 9.2708e-08 + 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.91767e-07 0.0999953 1 -1.01389e-05 -0.00506967 1.1903e-09 4.0447e-09 9.4740e-08 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.43222e-07 0.0999982 1 -4.96513e-06 -0.00248261 4.2114e-10 4.0771e-09 9.5483e-08 17 react 1 -99 0 1 8 11.666 -99 25.000 1.34783e-06 0.100001 1 -1.78819e-08 -8.94083e-06 1.4799e-10 4.0887e-09 9.5749e-08 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21069e-05 0.100042 0.999998 -0.000112395 -0.0562298 9.9686e-05 1.3187e-08 2.9620e-07 - 21 react 2 -99 0 1 5.25 14.8089 -99 25.000 -6.8002e-06 0.10005 0.999998 -9.69284e-05 -0.0484882 9.9220e-05 3.6081e-08 7.3494e-07 + 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.8002e-06 0.10005 0.999998 -9.69284e-05 -0.0484882 9.9220e-05 3.6081e-08 7.3494e-07 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.80989e-06 0.100056 0.999998 -8.26283e-05 -0.0413315 9.8300e-05 9.7297e-08 1.5866e-06 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1175e-06 0.100062 0.999999 -6.97307e-05 -0.0348777 9.6947e-05 2.5891e-07 2.7658e-06 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14663e-06 0.100066 0.999999 -5.82349e-05 -0.029126 9.5437e-05 6.8302e-07 3.8297e-06 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.666e-07 0.100069 0.999999 -4.81332e-05 -0.0240725 9.3651e-05 1.7815e-06 4.4782e-06 26 react 2 -99 0 1 6.5 13.3803 -99 25.000 -1.80895e-07 0.100071 1 -3.9588e-05 -0.019798 9.0584e-05 4.4798e-06 4.7815e-06 - 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.36074e-07 0.100068 1 -3.28951e-05 -0.0164503 8.4566e-05 1.0266e-05 4.9051e-06 + 27 react 2 -99 0 1 6.75 13.0946 -99 25.000 1.36074e-07 0.100068 1 -3.28951e-05 -0.0164503 8.4566e-05 1.0266e-05 4.9051e-06 28 react 2 -99 0 1 7 12.8089 -99 25.000 4.76212e-07 0.10006 1 -2.82078e-05 -0.0141059 7.4581e-05 2.0039e-05 4.9534e-06 - 29 react 2 -99 0 1 7.25 12.5232 -99 25.000 9.32114e-07 0.100049 1 -2.51381e-05 -0.0125706 6.1786e-05 3.2572e-05 4.9732e-06 + 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.32114e-07 0.100049 1 -2.51381e-05 -0.0125706 6.1786e-05 3.2572e-05 4.9732e-06 30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.64293e-06 0.100037 1 -2.28968e-05 -0.0114497 4.8388e-05 4.5601e-05 4.9823e-06 31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.85258e-06 0.100026 1 -2.08203e-05 -0.0104111 3.5918e-05 5.7508e-05 4.9871e-06 32 react 2 -99 0 1 8 11.666 -99 25.000 4.98504e-06 0.100017 1 -1.85571e-05 -0.00927929 2.5127e-05 6.7404e-05 4.9897e-06 diff --git a/ex9.out b/ex9.out index a4f402ae..e84b23a4 100644 --- a/ex9.out +++ b/ex9.out @@ -276,9 +276,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.785e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 208 + Electrical balance (eq) = -6.782e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 248 Total H = 1.110124e+02 Total O = 5.550676e+01 @@ -291,7 +291,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046 (0) H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 (0) Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 (0) Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 (0) @@ -314,7 +314,7 @@ Fe_tri 1.058e-06 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12 NaOH 6.631e-11 6.647e-11 -10.178 -10.177 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -374,9 +374,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.723e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -6.258e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550676e+01 @@ -389,7 +389,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046 (0) H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 (0) Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 (0) Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 (0) @@ -412,7 +412,7 @@ Fe_tri 1.794e-06 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12 NaOH 3.834e-11 3.843e-11 -10.416 -10.415 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -472,9 +472,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 9.654e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 67 + Electrical balance (eq) = -5.893e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 95 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -487,7 +487,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046 (0) H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 (0) Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 (0) Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 (0) @@ -510,7 +510,7 @@ Fe_tri 3.408e-06 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12 NaOH 1.989e-11 1.994e-11 -10.701 -10.700 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -570,9 +570,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.899e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -3.928e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -585,7 +585,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046 (0) H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 (0) Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 (0) Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 (0) @@ -608,7 +608,7 @@ Fe_tri 5.361e-06 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12 NaOH 1.261e-11 1.264e-11 -10.899 -10.898 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -668,9 +668,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.900e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -3.210e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -683,7 +683,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046 (0) H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 (0) Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 (0) Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 (0) @@ -706,7 +706,7 @@ Fe_tri 7.236e-06 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12 NaOH 9.365e-12 9.387e-12 -11.029 -11.027 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -766,9 +766,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.905e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -4.452e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -781,7 +781,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046 (0) H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 (0) Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 (0) Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 (0) @@ -804,7 +804,7 @@ Fe_tri 9.642e-06 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12 NaOH 7.063e-12 7.080e-12 -11.151 -11.150 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -864,9 +864,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.902e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -4.193e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -879,7 +879,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046 (0) H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 (0) Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 (0) Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 (0) @@ -902,7 +902,7 @@ Fe_tri 1.210e-05 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12 NaOH 5.662e-12 5.676e-12 -11.247 -11.246 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -962,9 +962,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.895e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -4.316e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -977,7 +977,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046 (0) H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 (0) Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 (0) Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 (0) @@ -1000,7 +1000,7 @@ Fe_tri 1.519e-05 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12 NaOH 4.550e-12 4.561e-12 -11.342 -11.341 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -1060,9 +1060,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.285e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -4.235e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -1075,7 +1075,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046 (0) H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 (0) Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 (0) Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 (0) @@ -1098,7 +1098,7 @@ Fe_tri 1.735e-05 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12 NaOH 4.009e-12 4.019e-12 -11.397 -11.396 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -1158,9 +1158,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.595e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -5.088e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -1173,7 +1173,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046 (0) H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 (0) Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 (0) Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 (0) @@ -1196,7 +1196,7 @@ Fe_tri 1.906e-05 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12 NaOH 3.667e-12 3.676e-12 -11.436 -11.435 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) @@ -1256,9 +1256,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.638e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -5.776e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -1271,7 +1271,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046 (0) H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 + Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91 Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 (0) Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 (0) Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 (0) @@ -1294,7 +1294,7 @@ Fe_tri 2.050e-05 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 + Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12 NaOH 3.424e-12 3.432e-12 -11.465 -11.464 0.001 (0) O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)