diff --git a/ex10.out b/ex10.out index f5b1a1bf..eda69070 100644 --- a/ex10.out +++ b/ex10.out @@ -140,7 +140,7 @@ Initial solution 1. OH- 1.039e-06 9.312e-07 -5.983 -6.031 -0.048 H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001 C(4) 7.864e-03 @@ -168,7 +168,7 @@ O(0) 1.243e-38 CH4(g) -72.30 -75.16 -2.86 CH4 CO2(g) -2.33 -3.80 -1.47 CO2 H2(g) -23.94 -27.09 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -35.31 -38.21 -2.89 O2 ----------------------------------------- @@ -220,7 +220,7 @@ 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 OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 - H2O 5.551e+01 9.989e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 C(-4) 6.799e-22 CH4 6.799e-22 6.844e-22 -21.168 -21.165 0.003 C(4) 5.392e-02 @@ -248,7 +248,7 @@ O(0) 0.000e+00 CH4(g) -18.30 -21.16 -2.86 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 H2(g) -11.02 -14.17 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.15 -64.04 -2.89 O2 ------------------ diff --git a/ex11.out b/ex11.out index a6787d16..fbcb49cb 100644 --- a/ex11.out +++ b/ex11.out @@ -100,7 +100,7 @@ Initial solution 0. CaCl2 H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 6.000e-04 Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 @@ -116,7 +116,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -0.68 -3.57 -2.89 O2 Initial solution 1. Initial solution for column @@ -143,7 +143,7 @@ Initial solution 1. Initial solution for column Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -8.377e-17 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 Total O = 5.551035e+01 @@ -155,7 +155,7 @@ Initial solution 1. Initial solution for column H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 K 2.000e-04 @@ -174,7 +174,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -0.68 -3.57 -2.89 O2 ------------------------------------------------------- @@ -246,7 +246,7 @@ X 1.100e-03 mol H+ 1.042e-07 1.003e-07 -6.982 -6.999 -0.017 OH- 1.040e-07 9.983e-08 -6.983 -7.001 -0.018 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 1.067e-04 Ca+2 1.067e-04 9.098e-05 -3.972 -4.041 -0.069 CaOH+ 1.568e-10 1.506e-10 -9.805 -9.822 -0.018 @@ -268,7 +268,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -7.82 -6.23 1.58 NaCl O2(g) -0.68 -3.57 -2.89 O2 @@ -335,7 +335,7 @@ X 1.100e-03 mol Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.321e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 Total O = 5.551035e+01 @@ -347,7 +347,7 @@ X 1.100e-03 mol H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 K 2.000e-04 @@ -373,7 +373,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -15.80 -19.06 -3.26 N2 NH3(g) -66.89 -65.12 1.77 NH3 O2(g) -0.68 -3.57 -2.89 O2 @@ -448,7 +448,7 @@ X 1.100e-03 mol H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Cl 1.200e-03 Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 H(0) 0.000e+00 @@ -467,7 +467,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -7.54 -5.95 1.58 NaCl O2(g) -0.68 -3.57 -2.89 O2 @@ -541,7 +541,7 @@ X 1.100e-03 mol H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Cl 1.200e-03 Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 H(0) 0.000e+00 @@ -560,7 +560,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -7.59 -6.01 1.58 NaCl O2(g) -0.68 -3.57 -2.89 O2 @@ -636,7 +636,7 @@ X 1.100e-03 mol H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 6.000e-04 Ca+2 6.000e-04 4.984e-04 -3.222 -3.302 -0.081 CaOH+ 8.617e-10 8.220e-10 -9.065 -9.085 -0.020 @@ -658,7 +658,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -23.40 -21.81 1.58 NaCl O2(g) -0.68 -3.57 -2.89 O2 @@ -730,7 +730,7 @@ X 1.100e-03 mol H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 6.000e-04 Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 @@ -746,7 +746,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -0.68 -3.57 -2.89 O2 Beginning of advection time step 101, cumulative pore volumes 2.525000. @@ -817,7 +817,7 @@ X 1.100e-03 mol H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 6.000e-04 Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 @@ -833,7 +833,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -0.68 -3.57 -2.89 O2 ------------------ @@ -905,7 +905,7 @@ Initial solution 1. Initial solution for column Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -8.377e-17 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 Total O = 5.551035e+01 @@ -917,7 +917,7 @@ Initial solution 1. Initial solution for column H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 K 2.000e-04 @@ -936,7 +936,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -0.68 -3.57 -2.89 O2 ------------------------------------------------------- @@ -995,7 +995,7 @@ X 1.100e-03 mol Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.325e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 Total O = 5.551035e+01 @@ -1007,7 +1007,7 @@ X 1.100e-03 mol H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 K 2.000e-04 @@ -1033,7 +1033,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -15.80 -19.06 -3.26 N2 NH3(g) -66.89 -65.12 1.77 NH3 O2(g) -0.68 -3.57 -2.89 O2 @@ -1082,7 +1082,7 @@ X 1.100e-03 mol Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.325e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 Total O = 5.551035e+01 @@ -1094,7 +1094,7 @@ X 1.100e-03 mol H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 K 2.000e-04 @@ -1120,7 +1120,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -15.80 -19.06 -3.26 N2 NH3(g) -66.89 -65.12 1.77 NH3 O2(g) -0.68 -3.57 -2.89 O2 @@ -1380,7 +1380,7 @@ X 1.100e-03 mol H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Cl 1.848e-06 Cl- 1.848e-06 1.777e-06 -5.733 -5.750 -0.017 H(0) 0.000e+00 @@ -1408,7 +1408,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -10.35 -8.77 1.58 NaCl N2(g) -15.80 -19.06 -3.26 N2 NH3(g) -66.89 -65.12 1.77 NH3 @@ -1669,7 +1669,7 @@ X 1.100e-03 mol H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Cl 6.801e-04 Cl- 6.801e-04 6.540e-04 -3.167 -3.184 -0.017 H(0) 0.000e+00 @@ -1697,7 +1697,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -7.78 -6.20 1.58 NaCl N2(g) -16.53 -19.79 -3.26 N2 NH3(g) -67.25 -65.48 1.77 NH3 @@ -1960,7 +1960,7 @@ X 1.100e-03 mol H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 9.153e-23 Ca+2 9.153e-23 7.852e-23 -22.038 -22.105 -0.067 CaOH+ 1.352e-28 1.301e-28 -27.869 -27.886 -0.017 @@ -1991,7 +1991,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -7.81 -6.23 1.58 NaCl N2(g) -19.03 -22.29 -3.26 N2 NH3(g) -68.50 -66.73 1.77 NH3 @@ -2254,7 +2254,7 @@ X 1.100e-03 mol H+ 1.050e-07 1.006e-07 -6.979 -6.998 -0.019 OH- 1.043e-07 9.954e-08 -6.982 -7.002 -0.020 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 5.226e-04 Ca+2 5.226e-04 4.358e-04 -3.282 -3.361 -0.079 CaOH+ 7.530e-10 7.191e-10 -9.123 -9.143 -0.020 @@ -2285,7 +2285,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -9.49 -7.91 1.58 NaCl N2(g) -22.42 -25.68 -3.26 N2 NH3(g) -70.20 -68.43 1.77 NH3 @@ -2548,7 +2548,7 @@ X 1.100e-03 mol H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 5.992e-04 Ca+2 5.992e-04 4.978e-04 -3.222 -3.303 -0.080 CaOH+ 8.606e-10 8.210e-10 -9.065 -9.086 -0.020 @@ -2579,7 +2579,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -11.53 -9.95 1.58 NaCl N2(g) -26.20 -29.46 -3.26 N2 NH3(g) -72.09 -70.32 1.77 NH3 @@ -2842,7 +2842,7 @@ X 1.100e-03 mol H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Ca 6.000e-04 Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 @@ -2873,7 +2873,7 @@ O(0) 5.352e-04 Phase SI log IAP log KT H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -13.55 -11.97 1.58 NaCl N2(g) -30.17 -33.43 -3.26 N2 NH3(g) -74.07 -72.30 1.77 NH3 diff --git a/ex13a.out b/ex13a.out index 1b19594a..9b36ee1f 100644 --- a/ex13a.out +++ b/ex13a.out @@ -76,7 +76,7 @@ Initial solution 0. OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 H(0) 0.000e+00 @@ -94,7 +94,7 @@ O(0) 5.111e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -7.62 -6.04 1.58 NaCl O2(g) -0.70 -3.59 -2.89 O2 @@ -147,7 +147,7 @@ Initial solution 1. Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.350e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -159,7 +159,7 @@ Initial solution 1. OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 K 1.000e-03 @@ -175,7 +175,7 @@ O(0) 5.112e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -0.70 -3.59 -2.89 O2 ------------------------------------------------------- @@ -231,7 +231,7 @@ X 1.000e-03 mol Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.350e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -243,7 +243,7 @@ X 1.000e-03 mol OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 K 1.000e-03 @@ -266,7 +266,7 @@ O(0) 5.112e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -15.91 -19.17 -3.26 N2 NH3(g) -66.93 -65.16 1.77 NH3 O2(g) -0.70 -3.59 -2.89 O2 diff --git a/ex13b.out b/ex13b.out index 0222f4ea..fd06b3a2 100644 --- a/ex13b.out +++ b/ex13b.out @@ -76,7 +76,7 @@ Initial solution 0. OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 H(0) 0.000e+00 @@ -94,7 +94,7 @@ O(0) 5.111e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -7.62 -6.04 1.58 NaCl O2(g) -0.70 -3.59 -2.89 O2 @@ -147,7 +147,7 @@ Initial solution 1. Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.350e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -159,7 +159,7 @@ Initial solution 1. OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 K 1.000e-03 @@ -175,7 +175,7 @@ O(0) 5.112e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -0.70 -3.59 -2.89 O2 ------------------------------------------------------- @@ -231,7 +231,7 @@ X 1.000e-03 mol Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.350e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -243,7 +243,7 @@ X 1.000e-03 mol OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 K 1.000e-03 @@ -266,7 +266,7 @@ O(0) 5.112e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -15.91 -19.17 -3.26 N2 NH3(g) -66.93 -65.16 1.77 NH3 O2(g) -0.70 -3.59 -2.89 O2 diff --git a/ex13c.out b/ex13c.out index fabce2f5..275f1606 100644 --- a/ex13c.out +++ b/ex13c.out @@ -76,7 +76,7 @@ Initial solution 0. OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 H(0) 0.000e+00 @@ -94,7 +94,7 @@ O(0) 5.111e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -7.62 -6.04 1.58 NaCl O2(g) -0.70 -3.59 -2.89 O2 @@ -147,7 +147,7 @@ Initial solution 1. Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.350e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -159,7 +159,7 @@ Initial solution 1. OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 K 1.000e-03 @@ -175,7 +175,7 @@ O(0) 5.112e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -0.70 -3.59 -2.89 O2 ------------------------------------------------------- @@ -231,7 +231,7 @@ X 1.000e-03 mol Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.350e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -243,7 +243,7 @@ X 1.000e-03 mol OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 K 1.000e-03 @@ -266,7 +266,7 @@ O(0) 5.112e-04 Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -15.91 -19.17 -3.26 N2 NH3(g) -66.93 -65.16 1.77 NH3 O2(g) -0.70 -3.59 -2.89 O2 diff --git a/ex14.out b/ex14.out index ccb61135..7c73761e 100644 --- a/ex14.out +++ b/ex14.out @@ -242,8 +242,8 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT 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------------------------------ @@ -362,11 +362,11 @@ S(6) 4.725e-03 As_native -80.68 -93.21 -12.53 As Brucite -6.63 10.21 16.84 Mg(OH)2 Ca3(AsO4)2:4w -11.31 -30.21 -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 -61.36 -62.70 -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 @@ -520,7 +520,7 @@ Initial solution 0. 20 x precipitation H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 OH- 4.132e-10 3.985e-10 -9.384 -9.400 -0.016 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 C(4) 1.096e-05 @@ -590,7 +590,7 @@ S(6) 2.351e-04 Epsomite -6.09 -8.23 -2.14 MgSO4:7H2O Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -136.24 -137.24 -1.00 H2S Halite -9.40 -7.82 1.58 NaCl Huntite -37.20 -67.16 -29.97 CaMg3(CO3)4 @@ -621,9 +621,9 @@ Using pure phase assemblage 0. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 +Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03 -Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 +Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 -----------------------------Solution composition------------------------------ @@ -659,7 +659,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 OH- 1.234e-07 1.115e-07 -6.909 -6.953 -0.044 H+ 9.814e-08 8.977e-08 -7.008 -7.047 -0.039 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 C(4) 7.120e-03 @@ -721,15 +721,15 @@ 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 H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -141.34 -142.34 -1.00 H2S Halite -9.46 -7.87 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 @@ -877,7 +877,7 @@ X 1.000e+00 mol OH- 1.251e-05 1.125e-05 -4.903 -4.949 -0.046 H+ 9.756e-10 8.892e-10 -9.011 -9.051 -0.040 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 As(3) 5.452e-38 H3AsO3 2.889e-38 2.896e-38 -37.539 -37.538 0.001 H2AsO3- 2.563e-38 2.305e-38 -37.591 -37.637 -0.046 @@ -968,7 +968,7 @@ S(6) 2.350e-04 Epsomite -6.88 -9.02 -2.14 MgSO4:7H2O Gypsum -4.31 -8.89 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -145.26 -146.26 -1.00 H2S Halite -7.56 -5.98 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 @@ -1021,7 +1021,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 2.832e-02 2.720e-02 -1.117e-03 -Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05 +Dolomite -0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05 ------------------------------Surface composition------------------------------ @@ -1099,7 +1099,7 @@ X 1.000e+00 mol OH- 4.877e-06 4.408e-06 -5.312 -5.356 -0.044 H+ 2.481e-09 2.270e-09 -8.605 -8.644 -0.039 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 As(3) 5.069e-38 H3AsO3 3.767e-38 3.775e-38 -37.424 -37.423 0.001 H2AsO3- 1.302e-38 1.177e-38 -37.885 -37.929 -0.044 @@ -1185,12 +1185,12 @@ S(6) 2.347e-04 CH4(g) -142.16 -145.02 -2.86 CH4 Claudetite -73.51 -74.85 -1.34 As2O3 CO2(g) -2.96 -4.43 -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 -6.46 -8.60 -2.14 MgSO4:7H2O Gypsum -3.89 -8.47 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -144.44 -145.44 -1.00 H2S Halite -7.59 -6.01 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 @@ -1321,7 +1321,7 @@ X 1.000e+00 mol OH- 1.632e-06 1.479e-06 -5.787 -5.830 -0.043 H+ 7.382e-09 6.767e-09 -8.132 -8.170 -0.038 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 As(3) 5.308e-38 H3AsO3 4.758e-38 4.768e-38 -37.323 -37.322 0.001 H2AsO3- 5.505e-39 4.988e-39 -38.259 -38.302 -0.043 @@ -1412,7 +1412,7 @@ S(6) 2.318e-04 Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -143.50 -144.49 -1.00 H2S Halite -7.63 -6.05 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 @@ -1465,7 +1465,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log KT Initial Final Delta Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04 +Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04 ------------------------------Surface composition------------------------------ @@ -1503,10 +1503,10 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 2.972e-01 5.944e-01 5.944e-01 0.000 - MgX2 1.475e-01 2.950e-01 2.950e-01 0.000 - NaX 1.106e-01 1.106e-01 1.106e-01 0.000 - HX 4.756e-06 4.756e-06 4.756e-06 0.000 + CaX2 2.972e-01 5.944e-01 5.944e-01 -0.000 + MgX2 1.475e-01 2.950e-01 2.950e-01 -0.000 + NaX 1.106e-01 1.106e-01 1.106e-01 -0.000 + HX 4.756e-06 4.756e-06 4.756e-06 -0.000 -----------------------------Solution composition------------------------------ @@ -1543,7 +1543,7 @@ X 1.000e+00 mol OH- 4.429e-07 4.020e-07 -6.354 -6.396 -0.042 H+ 2.712e-08 2.490e-08 -7.567 -7.604 -0.037 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 As(3) 6.868e-38 H3AsO3 6.659e-38 6.672e-38 -37.177 -37.176 0.001 H2AsO3- 2.090e-39 1.897e-39 -38.680 -38.722 -0.042 @@ -1629,12 +1629,12 @@ S(6) 2.072e-04 CH4(g) -141.16 -144.02 -2.86 CH4 Claudetite -73.01 -74.35 -1.34 As2O3 CO2(g) -1.96 -3.43 -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 -5.44 -7.58 -2.14 MgSO4:7H2O Gypsum -2.89 -7.47 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -142.43 -143.43 -1.00 H2S Halite -7.74 -6.15 1.58 NaCl Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4 @@ -1765,7 +1765,7 @@ X 1.000e+00 mol OH- 1.678e-07 1.522e-07 -6.775 -6.818 -0.043 H+ 7.172e-08 6.577e-08 -7.144 -7.182 -0.038 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 As(3) 1.151e-37 H3AsO3 1.137e-37 1.140e-37 -36.944 -36.943 0.001 H2AsO3- 1.353e-39 1.227e-39 -38.869 -38.911 -0.043 @@ -1856,7 +1856,7 @@ S(6) 1.889e-04 Epsomite -5.03 -7.17 -2.14 MgSO4:7H2O Gypsum -2.50 -7.08 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -141.68 -142.67 -1.00 H2S Halite -8.15 -6.57 1.58 NaCl Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4 @@ -1909,7 +1909,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log KT Initial Final Delta Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.153e-06 +Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.153e-06 ------------------------------Surface composition------------------------------ @@ -1947,10 +1947,10 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.292e-01 6.584e-01 6.584e-01 0.000 - MgX2 1.687e-01 3.373e-01 3.373e-01 0.000 - NaX 4.301e-03 4.301e-03 4.301e-03 0.000 - HX 8.461e-06 8.461e-06 8.461e-06 0.000 + CaX2 3.292e-01 6.584e-01 6.584e-01 -0.000 + MgX2 1.687e-01 3.373e-01 3.373e-01 -0.000 + NaX 4.301e-03 4.301e-03 4.301e-03 -0.000 + HX 8.461e-06 8.461e-06 8.461e-06 -0.000 -----------------------------Solution composition------------------------------ @@ -1987,7 +1987,7 @@ X 1.000e+00 mol OH- 1.285e-07 1.162e-07 -6.891 -6.935 -0.044 H+ 9.412e-08 8.614e-08 -7.026 -7.065 -0.038 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 As(3) 1.553e-37 H3AsO3 1.539e-37 1.542e-37 -36.813 -36.812 0.001 H2AsO3- 1.402e-39 1.268e-39 -38.853 -38.897 -0.044 @@ -2073,12 +2073,12 @@ S(6) 2.190e-04 CH4(g) -140.71 -143.57 -2.86 CH4 Claudetite -72.28 -73.62 -1.34 As2O3 CO2(g) -1.51 -2.98 -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 -4.86 -7.00 -2.14 MgSO4:7H2O Gypsum -2.33 -6.91 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -141.41 -142.40 -1.00 H2S Halite -8.86 -7.28 1.58 NaCl Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4 @@ -2209,7 +2209,7 @@ X 1.000e+00 mol OH- 1.236e-07 1.117e-07 -6.908 -6.952 -0.044 H+ 9.795e-08 8.960e-08 -7.009 -7.048 -0.039 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 As(3) 1.662e-37 H3AsO3 1.648e-37 1.651e-37 -36.783 -36.782 0.001 H2AsO3- 1.444e-39 1.305e-39 -38.841 -38.885 -0.044 @@ -2300,7 +2300,7 @@ S(6) 2.323e-04 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -141.35 -142.35 -1.00 H2S Halite -9.33 -7.74 1.58 NaCl Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4 @@ -2419,7 +2419,7 @@ X 1.000e+00 mol Total CO2 (mol/kg) = 7.117e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -6.135e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110125e+02 Total O = 5.552494e+01 @@ -2431,7 +2431,7 @@ X 1.000e+00 mol OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044 H+ 9.840e-08 9.000e-08 -7.007 -7.046 -0.039 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 As(3) 1.678e-37 H3AsO3 1.664e-37 1.667e-37 -36.779 -36.778 0.001 H2AsO3- 1.451e-39 1.312e-39 -38.838 -38.882 -0.044 @@ -2522,7 +2522,7 @@ S(6) 2.347e-04 Epsomite -4.81 -6.95 -2.14 MgSO4:7H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -141.34 -142.34 -1.00 H2S Halite -9.44 -7.86 1.58 NaCl Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4 @@ -2653,7 +2653,7 @@ X 1.000e+00 mol OH- 1.230e-07 1.112e-07 -6.910 -6.954 -0.044 H+ 9.842e-08 9.002e-08 -7.007 -7.046 -0.039 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 As(3) 1.680e-37 H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001 H2AsO3- 1.453e-39 1.312e-39 -38.838 -38.882 -0.044 @@ -2744,7 +2744,7 @@ S(6) 2.351e-04 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -141.34 -142.34 -1.00 H2S Halite -9.45 -7.87 1.58 NaCl Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4 @@ -2875,7 +2875,7 @@ X 1.000e+00 mol OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044 H+ 9.839e-08 9.000e-08 -7.007 -7.046 -0.039 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 As(3) 1.679e-37 H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001 H2AsO3- 1.453e-39 1.313e-39 -38.838 -38.882 -0.044 @@ -2966,7 +2966,7 @@ S(6) 2.351e-04 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -141.34 -142.34 -1.00 H2S Halite -9.46 -7.87 1.58 NaCl Huntite -4.32 -34.29 -29.97 CaMg3(CO3)4 diff --git a/ex15.out b/ex15.out index 6a956d60..5526a893 100644 --- a/ex15.out +++ b/ex15.out @@ -80,34 +80,34 @@ Initial solution 0. Pulse solution with NTA and cobalt Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.000e-06 1.000e-06 -6.000 -6.000 0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 + OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 4.900e-07 CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 0.000 + HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 + CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Co 5.230e-06 - CoNta- 4.793e-06 4.793e-06 -5.319 -5.319 0.000 - Co+2 4.370e-07 4.370e-07 -6.360 -6.360 0.000 - CoOH+ 8.719e-11 8.719e-11 -10.060 -10.060 0.000 - CoOHNta-2 3.024e-11 3.024e-11 -10.519 -10.519 0.000 - CoNta2-4 6.618e-14 6.618e-14 -13.179 -13.179 0.000 + CoNta- 4.793e-06 4.793e-06 -5.319 -5.319 -0.000 + Co+2 4.370e-07 4.370e-07 -6.360 -6.360 -0.000 + CoOH+ 8.719e-11 8.719e-11 -10.060 -10.060 -0.000 + CoOHNta-2 3.024e-11 3.024e-11 -10.519 -10.519 -0.000 + CoNta2-4 6.618e-14 6.618e-14 -13.179 -13.179 -0.000 Co(OH)2 5.501e-18 5.501e-18 -17.260 -17.260 0.000 - Co(OH)3- 1.382e-20 1.382e-20 -19.860 -19.860 0.000 + Co(OH)3- 1.382e-20 1.382e-20 -19.860 -19.860 -0.000 H(0) 1.416e-23 H2 7.079e-24 7.079e-24 -23.150 -23.150 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Nta 5.230e-06 - CoNta- 4.793e-06 4.793e-06 -5.319 -5.319 0.000 - HNta-2 4.366e-07 4.366e-07 -6.360 -6.360 0.000 - H2Nta- 4.366e-10 4.366e-10 -9.360 -9.360 0.000 - CoOHNta-2 3.024e-11 3.024e-11 -10.519 -10.519 0.000 - Nta-3 2.188e-11 2.188e-11 -10.660 -10.660 0.000 - CoNta2-4 6.618e-14 6.618e-14 -13.179 -13.179 0.000 + CoNta- 4.793e-06 4.793e-06 -5.319 -5.319 -0.000 + HNta-2 4.366e-07 4.366e-07 -6.360 -6.360 -0.000 + H2Nta- 4.366e-10 4.366e-10 -9.360 -9.360 -0.000 + CoOHNta-2 3.024e-11 3.024e-11 -10.519 -10.519 -0.000 + Nta-3 2.188e-11 2.188e-11 -10.660 -10.660 -0.000 + CoNta2-4 6.618e-14 6.618e-14 -13.179 -13.179 -0.000 H3Nta 1.738e-14 1.738e-14 -13.760 -13.760 0.000 O(0) 6.250e-05 O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 @@ -175,19 +175,19 @@ Initial solution 1. Background solution initially filling column Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.000e-06 1.000e-06 -6.000 -6.000 0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 + OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 4.900e-07 CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 0.000 + HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 + CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 H(0) 1.416e-23 H2 7.079e-24 7.079e-24 -23.150 -23.150 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 O(0) 6.250e-05 O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 @@ -328,19 +328,19 @@ Using solution 10. Background solution initially filling column Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.000e-06 1.000e-06 -6.000 -6.000 0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 + OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 4.900e-07 CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 0.000 + HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 + CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 O(0) 6.250e-05 O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 @@ -426,38 +426,38 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.000e-06 1.000e-06 -6.000 -6.000 0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 + OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 4.900e-07 CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 0.000 + HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 + CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Co 2.318e-14 - Co+2 2.317e-14 2.317e-14 -13.635 -13.635 0.000 - CoOH+ 4.623e-18 4.623e-18 -17.335 -17.335 0.000 - CoNta- 4.836e-19 4.836e-19 -18.316 -18.316 0.000 - CoOHNta-2 3.051e-24 3.051e-24 -23.516 -23.516 0.000 + Co+2 2.317e-14 2.317e-14 -13.635 -13.635 -0.000 + CoOH+ 4.623e-18 4.623e-18 -17.335 -17.335 -0.000 + CoNta- 4.836e-19 4.836e-19 -18.316 -18.316 -0.000 + CoOHNta-2 3.051e-24 3.051e-24 -23.516 -23.516 -0.000 Co(OH)2 2.917e-25 2.917e-25 -24.535 -24.535 0.000 - Co(OH)3- 7.327e-28 7.327e-28 -27.135 -27.135 0.000 - CoNta2-4 1.270e-32 1.270e-32 -31.896 -31.896 0.000 + Co(OH)3- 7.327e-28 7.327e-28 -27.135 -27.135 -0.000 + CoNta2-4 1.270e-32 1.270e-32 -31.896 -31.896 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 N 4.652e-13 - NH4+ 4.649e-13 4.649e-13 -12.333 -12.333 0.000 + NH4+ 4.649e-13 4.649e-13 -12.333 -12.333 -0.000 NH3 2.330e-16 2.330e-16 -15.633 -15.633 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Nta 8.316e-13 - HNta-2 8.308e-13 8.308e-13 -12.081 -12.081 0.000 - H2Nta- 8.308e-16 8.308e-16 -15.081 -15.081 0.000 - Nta-3 4.164e-17 4.164e-17 -16.381 -16.381 0.000 - CoNta- 4.836e-19 4.836e-19 -18.316 -18.316 0.000 + HNta-2 8.308e-13 8.308e-13 -12.081 -12.081 -0.000 + H2Nta- 8.308e-16 8.308e-16 -15.081 -15.081 -0.000 + Nta-3 4.164e-17 4.164e-17 -16.381 -16.381 -0.000 + CoNta- 4.836e-19 4.836e-19 -18.316 -18.316 -0.000 H3Nta 3.307e-20 3.307e-20 -19.481 -19.481 0.000 - CoOHNta-2 3.051e-24 3.051e-24 -23.516 -23.516 0.000 - CoNta2-4 1.270e-32 1.270e-32 -31.896 -31.896 0.000 + CoOHNta-2 3.051e-24 3.051e-24 -23.516 -23.516 -0.000 + CoNta2-4 1.270e-32 1.270e-32 -31.896 -31.896 -0.000 O(0) 6.250e-05 O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 @@ -543,38 +543,38 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 5.796e-07 5.796e-07 -6.237 -6.237 0.000 - OH- 1.725e-08 1.725e-08 -7.763 -7.763 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 5.796e-07 5.796e-07 -6.237 -6.237 -0.000 + OH- 1.725e-08 1.725e-08 -7.763 -7.763 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 1.541e-06 CO2 8.705e-07 8.705e-07 -6.060 -6.060 0.000 - HCO3- 6.709e-07 6.709e-07 -6.173 -6.173 0.000 - CO3-2 5.414e-11 5.414e-11 -10.266 -10.266 0.000 + HCO3- 6.709e-07 6.709e-07 -6.173 -6.173 -0.000 + CO3-2 5.414e-11 5.414e-11 -10.266 -10.266 -0.000 Cl 9.992e-04 - Cl- 9.992e-04 9.992e-04 -3.000 -3.000 0.000 + Cl- 9.992e-04 9.992e-04 -3.000 -3.000 -0.000 Co 9.656e-09 - CoNta- 8.000e-09 8.000e-09 -8.097 -8.097 0.000 - Co+2 1.655e-09 1.655e-09 -8.781 -8.781 0.000 - CoOH+ 5.698e-13 5.698e-13 -12.244 -12.244 0.000 - CoOHNta-2 8.710e-14 8.710e-14 -13.060 -13.060 0.000 - CoNta2-4 4.869e-17 4.869e-17 -16.313 -16.313 0.000 + CoNta- 8.000e-09 8.000e-09 -8.097 -8.097 -0.000 + Co+2 1.655e-09 1.655e-09 -8.781 -8.781 -0.000 + CoOH+ 5.698e-13 5.698e-13 -12.244 -12.244 -0.000 + CoOHNta-2 8.710e-14 8.710e-14 -13.060 -13.060 -0.000 + CoNta2-4 4.869e-17 4.869e-17 -16.313 -16.313 -0.000 Co(OH)2 6.203e-20 6.203e-20 -19.207 -19.207 0.000 - Co(OH)3- 2.688e-22 2.688e-22 -21.571 -21.571 0.000 + Co(OH)3- 2.688e-22 2.688e-22 -21.571 -21.571 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.934 -43.934 0.000 N 1.429e-07 - NH4+ 1.428e-07 1.428e-07 -6.845 -6.845 0.000 + NH4+ 1.428e-07 1.428e-07 -6.845 -6.845 -0.000 NH3 1.235e-10 1.235e-10 -9.908 -9.908 0.000 Na 9.967e-04 - Na+ 9.967e-04 9.967e-04 -3.001 -3.001 0.000 + Na+ 9.967e-04 9.967e-04 -3.001 -3.001 -0.000 Nta 1.196e-07 - HNta-2 1.115e-07 1.115e-07 -6.953 -6.953 0.000 - CoNta- 8.000e-09 8.000e-09 -8.097 -8.097 0.000 - H2Nta- 6.464e-11 6.464e-11 -10.190 -10.190 0.000 - Nta-3 9.645e-12 9.645e-12 -11.016 -11.016 0.000 - CoOHNta-2 8.710e-14 8.710e-14 -13.060 -13.060 0.000 + HNta-2 1.115e-07 1.115e-07 -6.953 -6.953 -0.000 + CoNta- 8.000e-09 8.000e-09 -8.097 -8.097 -0.000 + H2Nta- 6.464e-11 6.464e-11 -10.190 -10.190 -0.000 + Nta-3 9.645e-12 9.645e-12 -11.016 -11.016 -0.000 + CoOHNta-2 8.710e-14 8.710e-14 -13.060 -13.060 -0.000 H3Nta 1.491e-15 1.491e-15 -14.826 -14.826 0.000 - CoNta2-4 4.869e-17 4.869e-17 -16.313 -16.313 0.000 + CoNta2-4 4.869e-17 4.869e-17 -16.313 -16.313 -0.000 O(0) 6.141e-05 O2 3.071e-05 3.071e-05 -4.513 -4.513 0.000 @@ -660,37 +660,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 3.564e-07 3.564e-07 -6.448 -6.448 0.000 - OH- 2.806e-08 2.806e-08 -7.552 -7.552 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 3.564e-07 3.564e-07 -6.448 -6.448 -0.000 + OH- 2.806e-08 2.806e-08 -7.552 -7.552 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 2.330e-06 - HCO3- 1.296e-06 1.296e-06 -5.887 -5.887 0.000 + HCO3- 1.296e-06 1.296e-06 -5.887 -5.887 -0.000 CO2 1.034e-06 1.034e-06 -5.985 -5.985 0.000 - CO3-2 1.700e-10 1.700e-10 -9.769 -9.769 0.000 + CO3-2 1.700e-10 1.700e-10 -9.769 -9.769 -0.000 Cl 9.985e-04 - Cl- 9.985e-04 9.985e-04 -3.001 -3.001 0.000 + Cl- 9.985e-04 9.985e-04 -3.001 -3.001 -0.000 Co 1.862e-07 - CoNta- 1.751e-07 1.751e-07 -6.757 -6.757 0.000 - Co+2 1.105e-08 1.105e-08 -7.957 -7.957 0.000 - CoOH+ 6.187e-12 6.187e-12 -11.209 -11.209 0.000 - CoOHNta-2 3.100e-12 3.100e-12 -11.509 -11.509 0.000 - CoNta2-4 3.494e-15 3.494e-15 -14.457 -14.457 0.000 + CoNta- 1.751e-07 1.751e-07 -6.757 -6.757 -0.000 + Co+2 1.105e-08 1.105e-08 -7.957 -7.957 -0.000 + CoOH+ 6.187e-12 6.187e-12 -11.209 -11.209 -0.000 + CoOHNta-2 3.100e-12 3.100e-12 -11.509 -11.509 -0.000 + CoNta2-4 3.494e-15 3.494e-15 -14.457 -14.457 -0.000 Co(OH)2 1.095e-18 1.095e-18 -17.960 -17.960 0.000 - Co(OH)3- 7.718e-21 7.718e-21 -20.112 -20.112 0.000 + Co(OH)3- 7.718e-21 7.718e-21 -20.112 -20.112 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.931 -43.931 0.000 N 2.500e-07 - NH4+ 2.497e-07 2.497e-07 -6.603 -6.603 0.000 + NH4+ 2.497e-07 2.497e-07 -6.603 -6.603 -0.000 NH3 3.511e-10 3.511e-10 -9.455 -9.455 0.000 Na 9.958e-04 - Na+ 9.958e-04 9.958e-04 -3.002 -3.002 0.000 + Na+ 9.958e-04 9.958e-04 -3.002 -3.002 -0.000 Nta 4.001e-07 - HNta-2 2.249e-07 2.249e-07 -6.648 -6.648 0.000 - CoNta- 1.751e-07 1.751e-07 -6.757 -6.757 0.000 - H2Nta- 8.014e-11 8.014e-11 -10.096 -10.096 0.000 - Nta-3 3.162e-11 3.162e-11 -10.500 -10.500 0.000 - CoOHNta-2 3.100e-12 3.100e-12 -11.509 -11.509 0.000 - CoNta2-4 3.494e-15 3.494e-15 -14.457 -14.457 0.000 + HNta-2 2.249e-07 2.249e-07 -6.648 -6.648 -0.000 + CoNta- 1.751e-07 1.751e-07 -6.757 -6.757 -0.000 + H2Nta- 8.014e-11 8.014e-11 -10.096 -10.096 -0.000 + Nta-3 3.162e-11 3.162e-11 -10.500 -10.500 -0.000 + CoOHNta-2 3.100e-12 3.100e-12 -11.509 -11.509 -0.000 + CoNta2-4 3.494e-15 3.494e-15 -14.457 -14.457 -0.000 H3Nta 1.137e-15 1.137e-15 -14.944 -14.944 0.000 O(0) 6.059e-05 O2 3.030e-05 3.030e-05 -4.519 -4.519 0.000 @@ -777,37 +777,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.887e-07 2.887e-07 -6.540 -6.540 0.000 - OH- 3.464e-08 3.464e-08 -7.460 -7.460 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 2.887e-07 2.887e-07 -6.540 -6.540 -0.000 + OH- 3.464e-08 3.464e-08 -7.460 -7.460 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 2.638e-06 - HCO3- 1.602e-06 1.602e-06 -5.795 -5.795 0.000 + HCO3- 1.602e-06 1.602e-06 -5.795 -5.795 -0.000 CO2 1.035e-06 1.035e-06 -5.985 -5.985 0.000 - CO3-2 2.596e-10 2.596e-10 -9.586 -9.586 0.000 + CO3-2 2.596e-10 2.596e-10 -9.586 -9.586 -0.000 Cl 9.982e-04 - Cl- 9.982e-04 9.982e-04 -3.001 -3.001 0.000 + Cl- 9.982e-04 9.982e-04 -3.001 -3.001 -0.000 Co 7.184e-07 - CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 0.000 - Co+2 2.952e-08 2.952e-08 -7.530 -7.530 0.000 - CoOH+ 2.040e-11 2.040e-11 -10.690 -10.690 0.000 - CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 0.000 - CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 0.000 + CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 -0.000 + Co+2 2.952e-08 2.952e-08 -7.530 -7.530 -0.000 + CoOH+ 2.040e-11 2.040e-11 -10.690 -10.690 -0.000 + CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 -0.000 + CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 -0.000 Co(OH)2 4.459e-18 4.459e-18 -17.351 -17.351 0.000 - Co(OH)3- 3.880e-20 3.880e-20 -19.411 -19.411 0.000 + Co(OH)3- 3.880e-20 3.880e-20 -19.411 -19.411 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.930 -43.930 0.000 N 2.918e-07 - NH4+ 2.913e-07 2.913e-07 -6.536 -6.536 0.000 + NH4+ 2.913e-07 2.913e-07 -6.536 -6.536 -0.000 NH3 5.058e-10 5.058e-10 -9.296 -9.296 0.000 Na 9.965e-04 - Na+ 9.965e-04 9.965e-04 -3.002 -3.002 0.000 + Na+ 9.965e-04 9.965e-04 -3.002 -3.002 -0.000 Nta 9.571e-07 - CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 0.000 - HNta-2 2.682e-07 2.682e-07 -6.572 -6.572 0.000 - H2Nta- 7.742e-11 7.742e-11 -10.111 -10.111 0.000 - Nta-3 4.656e-11 4.656e-11 -10.332 -10.332 0.000 - CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 0.000 - CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 0.000 + CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 -0.000 + HNta-2 2.682e-07 2.682e-07 -6.572 -6.572 -0.000 + H2Nta- 7.742e-11 7.742e-11 -10.111 -10.111 -0.000 + Nta-3 4.656e-11 4.656e-11 -10.332 -10.332 -0.000 + CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 -0.000 + CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 -0.000 H3Nta 8.897e-16 8.897e-16 -15.051 -15.051 0.000 O(0) 6.027e-05 O2 3.014e-05 3.014e-05 -4.521 -4.521 0.000 @@ -877,19 +877,19 @@ Initial solution 0. New infilling solution, same as background solution Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.000e-06 1.000e-06 -6.000 -6.000 0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 + OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 4.900e-07 CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 0.000 + HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 + CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 H(0) 1.416e-23 H2 7.079e-24 7.079e-24 -23.150 -23.150 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 O(0) 6.250e-05 O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 @@ -957,37 +957,37 @@ Using solution 10. Solution after simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.887e-07 2.887e-07 -6.540 -6.540 0.000 - OH- 3.464e-08 3.464e-08 -7.460 -7.460 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 2.887e-07 2.887e-07 -6.540 -6.540 -0.000 + OH- 3.464e-08 3.464e-08 -7.460 -7.460 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 2.638e-06 - HCO3- 1.602e-06 1.602e-06 -5.795 -5.795 0.000 + HCO3- 1.602e-06 1.602e-06 -5.795 -5.795 -0.000 CO2 1.035e-06 1.035e-06 -5.985 -5.985 0.000 - CO3-2 2.596e-10 2.596e-10 -9.586 -9.586 0.000 + CO3-2 2.596e-10 2.596e-10 -9.586 -9.586 -0.000 Cl 9.982e-04 - Cl- 9.982e-04 9.982e-04 -3.001 -3.001 0.000 + Cl- 9.982e-04 9.982e-04 -3.001 -3.001 -0.000 Co 7.184e-07 - CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 0.000 - Co+2 2.952e-08 2.952e-08 -7.530 -7.530 0.000 - CoOH+ 2.040e-11 2.040e-11 -10.690 -10.690 0.000 - CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 0.000 - CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 0.000 + CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 -0.000 + Co+2 2.952e-08 2.952e-08 -7.530 -7.530 -0.000 + CoOH+ 2.040e-11 2.040e-11 -10.690 -10.690 -0.000 + CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 -0.000 + CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 -0.000 Co(OH)2 4.459e-18 4.459e-18 -17.351 -17.351 0.000 - Co(OH)3- 3.880e-20 3.880e-20 -19.411 -19.411 0.000 + Co(OH)3- 3.880e-20 3.880e-20 -19.411 -19.411 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.930 -43.930 0.000 N 2.918e-07 - NH4+ 2.913e-07 2.913e-07 -6.536 -6.536 0.000 + NH4+ 2.913e-07 2.913e-07 -6.536 -6.536 -0.000 NH3 5.058e-10 5.058e-10 -9.296 -9.296 0.000 Na 9.965e-04 - Na+ 9.965e-04 9.965e-04 -3.002 -3.002 0.000 + Na+ 9.965e-04 9.965e-04 -3.002 -3.002 -0.000 Nta 9.571e-07 - CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 0.000 - HNta-2 2.682e-07 2.682e-07 -6.572 -6.572 0.000 - H2Nta- 7.742e-11 7.742e-11 -10.111 -10.111 0.000 - Nta-3 4.656e-11 4.656e-11 -10.332 -10.332 0.000 - CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 0.000 - CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 0.000 + CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 -0.000 + HNta-2 2.682e-07 2.682e-07 -6.572 -6.572 -0.000 + H2Nta- 7.742e-11 7.742e-11 -10.111 -10.111 -0.000 + Nta-3 4.656e-11 4.656e-11 -10.332 -10.332 -0.000 + CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 -0.000 + CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 -0.000 H3Nta 8.897e-16 8.897e-16 -15.051 -15.051 0.000 O(0) 6.027e-05 O2 3.014e-05 3.014e-05 -4.521 -4.521 0.000 @@ -1074,37 +1074,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.555e-07 2.555e-07 -6.593 -6.593 0.000 - OH- 3.914e-08 3.914e-08 -7.407 -7.407 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 2.555e-07 2.555e-07 -6.593 -6.593 -0.000 + OH- 3.914e-08 3.914e-08 -7.407 -7.407 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 2.855e-06 - HCO3- 1.816e-06 1.816e-06 -5.741 -5.741 0.000 + HCO3- 1.816e-06 1.816e-06 -5.741 -5.741 -0.000 CO2 1.039e-06 1.039e-06 -5.984 -5.984 0.000 - CO3-2 3.324e-10 3.324e-10 -9.478 -9.478 0.000 + CO3-2 3.324e-10 3.324e-10 -9.478 -9.478 -0.000 Cl 9.981e-04 - Cl- 9.981e-04 9.981e-04 -3.001 -3.001 0.000 + Cl- 9.981e-04 9.981e-04 -3.001 -3.001 -0.000 Co 1.525e-06 - CoNta- 1.472e-06 1.472e-06 -5.832 -5.832 0.000 - Co+2 5.314e-08 5.314e-08 -7.275 -7.275 0.000 - CoOH+ 4.150e-11 4.150e-11 -10.382 -10.382 0.000 - CoOHNta-2 3.634e-11 3.634e-11 -10.440 -10.440 0.000 - CoNta2-4 5.131e-14 5.131e-14 -13.290 -13.290 0.000 + CoNta- 1.472e-06 1.472e-06 -5.832 -5.832 -0.000 + Co+2 5.314e-08 5.314e-08 -7.275 -7.275 -0.000 + CoOH+ 4.150e-11 4.150e-11 -10.382 -10.382 -0.000 + CoOHNta-2 3.634e-11 3.634e-11 -10.440 -10.440 -0.000 + CoNta2-4 5.131e-14 5.131e-14 -13.290 -13.290 -0.000 Co(OH)2 1.025e-17 1.025e-17 -16.989 -16.989 0.000 - Co(OH)3- 1.008e-19 1.008e-19 -18.997 -18.997 0.000 + Co(OH)3- 1.008e-19 1.008e-19 -18.997 -18.997 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.929 -43.929 0.000 N 3.213e-07 - NH4+ 3.207e-07 3.207e-07 -6.494 -6.494 0.000 + NH4+ 3.207e-07 3.207e-07 -6.494 -6.494 -0.000 NH3 6.291e-10 6.291e-10 -9.201 -9.201 0.000 Na 9.973e-04 - Na+ 9.973e-04 9.973e-04 -3.001 -3.001 0.000 + Na+ 9.973e-04 9.973e-04 -3.001 -3.001 -0.000 Nta 1.754e-06 - CoNta- 1.472e-06 1.472e-06 -5.832 -5.832 0.000 - HNta-2 2.817e-07 2.817e-07 -6.550 -6.550 0.000 - H2Nta- 7.197e-11 7.197e-11 -10.143 -10.143 0.000 - Nta-3 5.526e-11 5.526e-11 -10.258 -10.258 0.000 - CoOHNta-2 3.634e-11 3.634e-11 -10.440 -10.440 0.000 - CoNta2-4 5.131e-14 5.131e-14 -13.290 -13.290 0.000 + CoNta- 1.472e-06 1.472e-06 -5.832 -5.832 -0.000 + HNta-2 2.817e-07 2.817e-07 -6.550 -6.550 -0.000 + H2Nta- 7.197e-11 7.197e-11 -10.143 -10.143 -0.000 + Nta-3 5.526e-11 5.526e-11 -10.258 -10.258 -0.000 + CoOHNta-2 3.634e-11 3.634e-11 -10.440 -10.440 -0.000 + CoNta2-4 5.131e-14 5.131e-14 -13.290 -13.290 -0.000 H3Nta 7.320e-16 7.320e-16 -15.136 -15.136 0.000 O(0) 6.005e-05 O2 3.002e-05 3.002e-05 -4.523 -4.523 0.000 @@ -1191,37 +1191,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.092e-07 2.092e-07 -6.680 -6.680 0.000 - OH- 4.781e-08 4.781e-08 -7.321 -7.321 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 2.092e-07 2.092e-07 -6.680 -6.680 -0.000 + OH- 4.781e-08 4.781e-08 -7.321 -7.321 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 2.617e-06 - HCO3- 1.782e-06 1.782e-06 -5.749 -5.749 0.000 + HCO3- 1.782e-06 1.782e-06 -5.749 -5.749 -0.000 CO2 8.346e-07 8.346e-07 -6.079 -6.079 0.000 - CO3-2 3.985e-10 3.985e-10 -9.400 -9.400 0.000 + CO3-2 3.985e-10 3.985e-10 -9.400 -9.400 -0.000 Cl 9.984e-04 - Cl- 9.984e-04 9.984e-04 -3.001 -3.001 0.000 + Cl- 9.984e-04 9.984e-04 -3.001 -3.001 -0.000 Co 2.356e-06 - CoNta- 2.278e-06 2.278e-06 -5.642 -5.642 0.000 - Co+2 7.711e-08 7.711e-08 -7.113 -7.113 0.000 - CoOH+ 7.356e-11 7.356e-11 -10.133 -10.133 0.000 - CoOHNta-2 6.872e-11 6.872e-11 -10.163 -10.163 0.000 - CoNta2-4 8.474e-14 8.474e-14 -13.072 -13.072 0.000 + CoNta- 2.278e-06 2.278e-06 -5.642 -5.642 -0.000 + Co+2 7.711e-08 7.711e-08 -7.113 -7.113 -0.000 + CoOH+ 7.356e-11 7.356e-11 -10.133 -10.133 -0.000 + CoOHNta-2 6.872e-11 6.872e-11 -10.163 -10.163 -0.000 + CoNta2-4 8.474e-14 8.474e-14 -13.072 -13.072 -0.000 Co(OH)2 2.219e-17 2.219e-17 -16.654 -16.654 0.000 - Co(OH)3- 2.664e-19 2.664e-19 -18.574 -18.574 0.000 + Co(OH)3- 2.664e-19 2.664e-19 -18.574 -18.574 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.930 -43.930 0.000 N 2.891e-07 - NH4+ 2.884e-07 2.884e-07 -6.540 -6.540 0.000 + NH4+ 2.884e-07 2.884e-07 -6.540 -6.540 -0.000 NH3 6.910e-10 6.910e-10 -9.161 -9.161 0.000 Na 1.002e-03 - Na+ 1.002e-03 1.002e-03 -2.999 -2.999 0.000 + Na+ 1.002e-03 1.002e-03 -2.999 -2.999 -0.000 Nta 2.524e-06 - CoNta- 2.278e-06 2.278e-06 -5.642 -5.642 0.000 - HNta-2 2.460e-07 2.460e-07 -6.609 -6.609 0.000 - CoOHNta-2 6.872e-11 6.872e-11 -10.163 -10.163 0.000 - Nta-3 5.895e-11 5.895e-11 -10.230 -10.230 0.000 - H2Nta- 5.146e-11 5.146e-11 -10.289 -10.289 0.000 - CoNta2-4 8.474e-14 8.474e-14 -13.072 -13.072 0.000 + CoNta- 2.278e-06 2.278e-06 -5.642 -5.642 -0.000 + HNta-2 2.460e-07 2.460e-07 -6.609 -6.609 -0.000 + CoOHNta-2 6.872e-11 6.872e-11 -10.163 -10.163 -0.000 + Nta-3 5.895e-11 5.895e-11 -10.230 -10.230 -0.000 + H2Nta- 5.146e-11 5.146e-11 -10.289 -10.289 -0.000 + CoNta2-4 8.474e-14 8.474e-14 -13.072 -13.072 -0.000 H3Nta 4.285e-16 4.285e-16 -15.368 -15.368 0.000 O(0) 6.029e-05 O2 3.015e-05 3.015e-05 -4.521 -4.521 0.000 @@ -1308,37 +1308,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.271e-07 2.271e-07 -6.644 -6.644 0.000 - OH- 4.403e-08 4.403e-08 -7.356 -7.356 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 2.271e-07 2.271e-07 -6.644 -6.644 -0.000 + OH- 4.403e-08 4.403e-08 -7.356 -7.356 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 2.207e-06 - HCO3- 1.463e-06 1.463e-06 -5.835 -5.835 0.000 + HCO3- 1.463e-06 1.463e-06 -5.835 -5.835 -0.000 CO2 7.440e-07 7.440e-07 -6.128 -6.128 0.000 - CO3-2 3.013e-10 3.013e-10 -9.521 -9.521 0.000 + CO3-2 3.013e-10 3.013e-10 -9.521 -9.521 -0.000 Cl 9.987e-04 - Cl- 9.987e-04 9.987e-04 -3.001 -3.001 0.000 + Cl- 9.987e-04 9.987e-04 -3.001 -3.001 -0.000 Co 2.833e-06 - CoNta- 2.728e-06 2.728e-06 -5.564 -5.564 0.000 - Co+2 1.049e-07 1.049e-07 -6.979 -6.979 0.000 - CoOH+ 9.212e-11 9.212e-11 -10.036 -10.036 0.000 - CoOHNta-2 7.577e-11 7.577e-11 -10.120 -10.120 0.000 - CoNta2-4 8.932e-14 8.932e-14 -13.049 -13.049 0.000 + CoNta- 2.728e-06 2.728e-06 -5.564 -5.564 -0.000 + Co+2 1.049e-07 1.049e-07 -6.979 -6.979 -0.000 + CoOH+ 9.212e-11 9.212e-11 -10.036 -10.036 -0.000 + CoOHNta-2 7.577e-11 7.577e-11 -10.120 -10.120 -0.000 + CoNta2-4 8.932e-14 8.932e-14 -13.049 -13.049 -0.000 Co(OH)2 2.559e-17 2.559e-17 -16.592 -16.592 0.000 - Co(OH)3- 2.830e-19 2.830e-19 -18.548 -18.548 0.000 + Co(OH)3- 2.830e-19 2.830e-19 -18.548 -18.548 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.931 -43.931 0.000 N 2.334e-07 - NH4+ 2.329e-07 2.329e-07 -6.633 -6.633 0.000 + NH4+ 2.329e-07 2.329e-07 -6.633 -6.633 -0.000 NH3 5.139e-10 5.139e-10 -9.289 -9.289 0.000 Na 1.004e-03 - Na+ 1.004e-03 1.004e-03 -2.998 -2.998 0.000 + Na+ 1.004e-03 1.004e-03 -2.998 -2.998 -0.000 Nta 2.963e-06 - CoNta- 2.728e-06 2.728e-06 -5.564 -5.564 0.000 - HNta-2 2.352e-07 2.352e-07 -6.629 -6.629 0.000 - CoOHNta-2 7.577e-11 7.577e-11 -10.120 -10.120 0.000 - H2Nta- 5.342e-11 5.342e-11 -10.272 -10.272 0.000 - Nta-3 5.190e-11 5.190e-11 -10.285 -10.285 0.000 - CoNta2-4 8.932e-14 8.932e-14 -13.049 -13.049 0.000 + CoNta- 2.728e-06 2.728e-06 -5.564 -5.564 -0.000 + HNta-2 2.352e-07 2.352e-07 -6.629 -6.629 -0.000 + CoOHNta-2 7.577e-11 7.577e-11 -10.120 -10.120 -0.000 + H2Nta- 5.342e-11 5.342e-11 -10.272 -10.272 -0.000 + Nta-3 5.190e-11 5.190e-11 -10.285 -10.285 -0.000 + CoNta2-4 8.932e-14 8.932e-14 -13.049 -13.049 -0.000 H3Nta 4.830e-16 4.830e-16 -15.316 -15.316 0.000 O(0) 6.072e-05 O2 3.036e-05 3.036e-05 -4.518 -4.518 0.000 @@ -1425,37 +1425,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.881e-07 2.881e-07 -6.540 -6.540 0.000 - OH- 3.471e-08 3.471e-08 -7.460 -7.460 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 2.881e-07 2.881e-07 -6.540 -6.540 -0.000 + OH- 3.471e-08 3.471e-08 -7.460 -7.460 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 1.847e-06 - HCO3- 1.123e-06 1.123e-06 -5.950 -5.950 0.000 + HCO3- 1.123e-06 1.123e-06 -5.950 -5.950 -0.000 CO2 7.243e-07 7.243e-07 -6.140 -6.140 0.000 - CO3-2 1.823e-10 1.823e-10 -9.739 -9.739 0.000 + CO3-2 1.823e-10 1.823e-10 -9.739 -9.739 -0.000 Cl 9.990e-04 - Cl- 9.990e-04 9.990e-04 -3.000 -3.000 0.000 + Cl- 9.990e-04 9.990e-04 -3.000 -3.000 -0.000 Co 2.681e-06 - CoNta- 2.547e-06 2.547e-06 -5.594 -5.594 0.000 - Co+2 1.332e-07 1.332e-07 -6.875 -6.875 0.000 - CoOH+ 9.225e-11 9.225e-11 -10.035 -10.035 0.000 - CoOHNta-2 5.579e-11 5.579e-11 -10.253 -10.253 0.000 - CoNta2-4 6.133e-14 6.133e-14 -13.212 -13.212 0.000 + CoNta- 2.547e-06 2.547e-06 -5.594 -5.594 -0.000 + Co+2 1.332e-07 1.332e-07 -6.875 -6.875 -0.000 + CoOH+ 9.225e-11 9.225e-11 -10.035 -10.035 -0.000 + CoOHNta-2 5.579e-11 5.579e-11 -10.253 -10.253 -0.000 + CoNta2-4 6.133e-14 6.133e-14 -13.212 -13.212 -0.000 Co(OH)2 2.020e-17 2.020e-17 -16.695 -16.695 0.000 - Co(OH)3- 1.761e-19 1.761e-19 -18.754 -18.754 0.000 + Co(OH)3- 1.761e-19 1.761e-19 -18.754 -18.754 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.933 -43.933 0.000 N 1.845e-07 - NH4+ 1.841e-07 1.841e-07 -6.735 -6.735 0.000 + NH4+ 1.841e-07 1.841e-07 -6.735 -6.735 -0.000 NH3 3.203e-10 3.203e-10 -9.494 -9.494 0.000 Na 1.003e-03 - Na+ 1.003e-03 1.003e-03 -2.999 -2.999 0.000 + Na+ 1.003e-03 1.003e-03 -2.999 -2.999 -0.000 Nta 2.767e-06 - CoNta- 2.547e-06 2.547e-06 -5.594 -5.594 0.000 - HNta-2 2.193e-07 2.193e-07 -6.659 -6.659 0.000 - H2Nta- 6.319e-11 6.319e-11 -10.199 -10.199 0.000 - CoOHNta-2 5.579e-11 5.579e-11 -10.253 -10.253 0.000 - Nta-3 3.816e-11 3.816e-11 -10.418 -10.418 0.000 - CoNta2-4 6.133e-14 6.133e-14 -13.212 -13.212 0.000 + CoNta- 2.547e-06 2.547e-06 -5.594 -5.594 -0.000 + HNta-2 2.193e-07 2.193e-07 -6.659 -6.659 -0.000 + H2Nta- 6.319e-11 6.319e-11 -10.199 -10.199 -0.000 + CoOHNta-2 5.579e-11 5.579e-11 -10.253 -10.253 -0.000 + Nta-3 3.816e-11 3.816e-11 -10.418 -10.418 -0.000 + CoNta2-4 6.133e-14 6.133e-14 -13.212 -13.212 -0.000 H3Nta 7.247e-16 7.247e-16 -15.140 -15.140 0.000 O(0) 6.109e-05 O2 3.055e-05 3.055e-05 -4.515 -4.515 0.000 @@ -1542,37 +1542,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 3.871e-07 3.871e-07 -6.412 -6.412 0.000 - OH- 2.584e-08 2.584e-08 -7.588 -7.588 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 3.871e-07 3.871e-07 -6.412 -6.412 -0.000 + OH- 2.584e-08 2.584e-08 -7.588 -7.588 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 1.473e-06 - HCO3- 7.893e-07 7.893e-07 -6.103 -6.103 0.000 + HCO3- 7.893e-07 7.893e-07 -6.103 -6.103 -0.000 CO2 6.840e-07 6.840e-07 -6.165 -6.165 0.000 - CO3-2 9.539e-11 9.539e-11 -10.021 -10.021 0.000 + CO3-2 9.539e-11 9.539e-11 -10.021 -10.021 -0.000 Cl 9.994e-04 - Cl- 9.994e-04 9.994e-04 -3.000 -3.000 0.000 + Cl- 9.994e-04 9.994e-04 -3.000 -3.000 -0.000 Co 2.065e-06 - CoNta- 1.909e-06 1.909e-06 -5.719 -5.719 0.000 - Co+2 1.565e-07 1.565e-07 -6.806 -6.806 0.000 - CoOH+ 8.067e-11 8.067e-11 -10.093 -10.093 0.000 - CoOHNta-2 3.111e-11 3.111e-11 -10.507 -10.507 0.000 - CoNta2-4 2.931e-14 2.931e-14 -13.533 -13.533 0.000 + CoNta- 1.909e-06 1.909e-06 -5.719 -5.719 -0.000 + Co+2 1.565e-07 1.565e-07 -6.806 -6.806 -0.000 + CoOH+ 8.067e-11 8.067e-11 -10.093 -10.093 -0.000 + CoOHNta-2 3.111e-11 3.111e-11 -10.507 -10.507 -0.000 + CoNta2-4 2.931e-14 2.931e-14 -13.533 -13.533 -0.000 Co(OH)2 1.315e-17 1.315e-17 -16.881 -16.881 0.000 - Co(OH)3- 8.534e-20 8.534e-20 -19.069 -19.069 0.000 + Co(OH)3- 8.534e-20 8.534e-20 -19.069 -19.069 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.934 -43.934 0.000 N 1.336e-07 - NH4+ 1.335e-07 1.335e-07 -6.875 -6.875 0.000 + NH4+ 1.335e-07 1.335e-07 -6.875 -6.875 -0.000 NH3 1.728e-10 1.728e-10 -9.762 -9.762 0.000 Na 1.002e-03 - Na+ 1.002e-03 1.002e-03 -2.999 -2.999 0.000 + Na+ 1.002e-03 1.002e-03 -2.999 -2.999 -0.000 Nta 2.097e-06 - CoNta- 1.909e-06 1.909e-06 -5.719 -5.719 0.000 - HNta-2 1.879e-07 1.879e-07 -6.726 -6.726 0.000 - H2Nta- 7.274e-11 7.274e-11 -10.138 -10.138 0.000 - CoOHNta-2 3.111e-11 3.111e-11 -10.507 -10.507 0.000 - Nta-3 2.434e-11 2.434e-11 -10.614 -10.614 0.000 - CoNta2-4 2.931e-14 2.931e-14 -13.533 -13.533 0.000 + CoNta- 1.909e-06 1.909e-06 -5.719 -5.719 -0.000 + HNta-2 1.879e-07 1.879e-07 -6.726 -6.726 -0.000 + H2Nta- 7.274e-11 7.274e-11 -10.138 -10.138 -0.000 + CoOHNta-2 3.111e-11 3.111e-11 -10.507 -10.507 -0.000 + Nta-3 2.434e-11 2.434e-11 -10.614 -10.614 -0.000 + CoNta2-4 2.931e-14 2.931e-14 -13.533 -13.533 -0.000 H3Nta 1.121e-15 1.121e-15 -14.950 -14.950 0.000 O(0) 6.148e-05 O2 3.074e-05 3.074e-05 -4.512 -4.512 0.000 @@ -1659,37 +1659,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 5.273e-07 5.273e-07 -6.278 -6.278 0.000 - OH- 1.896e-08 1.896e-08 -7.722 -7.722 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 5.273e-07 5.273e-07 -6.278 -6.278 -0.000 + OH- 1.896e-08 1.896e-08 -7.722 -7.722 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 1.132e-06 CO2 6.128e-07 6.128e-07 -6.213 -6.213 0.000 - HCO3- 5.191e-07 5.191e-07 -6.285 -6.285 0.000 - CO3-2 4.605e-11 4.605e-11 -10.337 -10.337 0.000 + HCO3- 5.191e-07 5.191e-07 -6.285 -6.285 -0.000 + CO3-2 4.605e-11 4.605e-11 -10.337 -10.337 -0.000 Cl 9.997e-04 - Cl- 9.997e-04 9.997e-04 -3.000 -3.000 0.000 + Cl- 9.997e-04 9.997e-04 -3.000 -3.000 -0.000 Co 1.349e-06 - CoNta- 1.179e-06 1.179e-06 -5.929 -5.929 0.000 - Co+2 1.705e-07 1.705e-07 -6.768 -6.768 0.000 - CoOH+ 6.450e-11 6.450e-11 -10.190 -10.190 0.000 - CoOHNta-2 1.411e-11 1.411e-11 -10.851 -10.851 0.000 - CoNta2-4 1.026e-14 1.026e-14 -13.989 -13.989 0.000 + CoNta- 1.179e-06 1.179e-06 -5.929 -5.929 -0.000 + Co+2 1.705e-07 1.705e-07 -6.768 -6.768 -0.000 + CoOH+ 6.450e-11 6.450e-11 -10.190 -10.190 -0.000 + CoOHNta-2 1.411e-11 1.411e-11 -10.851 -10.851 -0.000 + CoNta2-4 1.026e-14 1.026e-14 -13.989 -13.989 -0.000 Co(OH)2 7.719e-18 7.719e-18 -17.112 -17.112 0.000 - Co(OH)3- 3.677e-20 3.677e-20 -19.435 -19.435 0.000 + Co(OH)3- 3.677e-20 3.677e-20 -19.435 -19.435 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.935 -43.935 0.000 N 8.723e-08 - NH4+ 8.715e-08 8.715e-08 -7.060 -7.060 0.000 + NH4+ 8.715e-08 8.715e-08 -7.060 -7.060 -0.000 NH3 8.284e-11 8.284e-11 -10.082 -10.082 0.000 Na 1.002e-03 - Na+ 1.002e-03 1.002e-03 -2.999 -2.999 0.000 + Na+ 1.002e-03 1.002e-03 -2.999 -2.999 -0.000 Nta 1.324e-06 - CoNta- 1.179e-06 1.179e-06 -5.929 -5.929 0.000 - HNta-2 1.452e-07 1.452e-07 -6.838 -6.838 0.000 - H2Nta- 7.654e-11 7.654e-11 -10.116 -10.116 0.000 - CoOHNta-2 1.411e-11 1.411e-11 -10.851 -10.851 0.000 - Nta-3 1.380e-11 1.380e-11 -10.860 -10.860 0.000 - CoNta2-4 1.026e-14 1.026e-14 -13.989 -13.989 0.000 + CoNta- 1.179e-06 1.179e-06 -5.929 -5.929 -0.000 + HNta-2 1.452e-07 1.452e-07 -6.838 -6.838 -0.000 + H2Nta- 7.654e-11 7.654e-11 -10.116 -10.116 -0.000 + CoOHNta-2 1.411e-11 1.411e-11 -10.851 -10.851 -0.000 + Nta-3 1.380e-11 1.380e-11 -10.860 -10.860 -0.000 + CoNta2-4 1.026e-14 1.026e-14 -13.989 -13.989 -0.000 H3Nta 1.607e-15 1.607e-15 -14.794 -14.794 0.000 O(0) 6.184e-05 O2 3.092e-05 3.092e-05 -4.510 -4.510 0.000 @@ -1776,37 +1776,37 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.892e-07 6.892e-07 -6.162 -6.162 0.000 - OH- 1.451e-08 1.451e-08 -7.838 -7.838 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 6.892e-07 6.892e-07 -6.162 -6.162 -0.000 + OH- 1.451e-08 1.451e-08 -7.838 -7.838 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 8.578e-07 CO2 5.205e-07 5.205e-07 -6.284 -6.284 0.000 - HCO3- 3.373e-07 3.373e-07 -6.472 -6.472 0.000 - CO3-2 2.289e-11 2.289e-11 -10.640 -10.640 0.000 + HCO3- 3.373e-07 3.373e-07 -6.472 -6.472 -0.000 + CO3-2 2.289e-11 2.289e-11 -10.640 -10.640 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Co 7.877e-07 - CoNta- 6.150e-07 6.150e-07 -6.211 -6.211 0.000 - Co+2 1.727e-07 1.727e-07 -6.763 -6.763 0.000 - CoOH+ 4.999e-11 4.999e-11 -10.301 -10.301 0.000 - CoOHNta-2 5.630e-12 5.630e-12 -11.249 -11.249 0.000 - CoNta2-4 2.757e-15 2.757e-15 -14.560 -14.560 0.000 + CoNta- 6.150e-07 6.150e-07 -6.211 -6.211 -0.000 + Co+2 1.727e-07 1.727e-07 -6.763 -6.763 -0.000 + CoOH+ 4.999e-11 4.999e-11 -10.301 -10.301 -0.000 + CoOHNta-2 5.630e-12 5.630e-12 -11.249 -11.249 -0.000 + CoNta2-4 2.757e-15 2.757e-15 -14.560 -14.560 -0.000 Co(OH)2 4.577e-18 4.577e-18 -17.339 -17.339 0.000 - Co(OH)3- 1.668e-20 1.668e-20 -19.778 -19.778 0.000 + Co(OH)3- 1.668e-20 1.668e-20 -19.778 -19.778 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.936 -43.936 0.000 N 4.998e-08 - NH4+ 4.995e-08 4.995e-08 -7.301 -7.301 0.000 + NH4+ 4.995e-08 4.995e-08 -7.301 -7.301 -0.000 NH3 3.632e-11 3.632e-11 -10.440 -10.440 0.000 Na 1.001e-03 - Na+ 1.001e-03 1.001e-03 -3.000 -3.000 0.000 + Na+ 1.001e-03 1.001e-03 -3.000 -3.000 -0.000 Nta 7.128e-07 - CoNta- 6.150e-07 6.150e-07 -6.211 -6.211 0.000 - HNta-2 9.771e-08 9.771e-08 -7.010 -7.010 0.000 - H2Nta- 6.734e-11 6.734e-11 -10.172 -10.172 0.000 - Nta-3 7.106e-12 7.106e-12 -11.148 -11.148 0.000 - CoOHNta-2 5.630e-12 5.630e-12 -11.249 -11.249 0.000 - CoNta2-4 2.757e-15 2.757e-15 -14.560 -14.560 0.000 + CoNta- 6.150e-07 6.150e-07 -6.211 -6.211 -0.000 + HNta-2 9.771e-08 9.771e-08 -7.010 -7.010 -0.000 + H2Nta- 6.734e-11 6.734e-11 -10.172 -10.172 -0.000 + Nta-3 7.106e-12 7.106e-12 -11.148 -11.148 -0.000 + CoOHNta-2 5.630e-12 5.630e-12 -11.249 -11.249 -0.000 + CoNta2-4 2.757e-15 2.757e-15 -14.560 -14.560 -0.000 H3Nta 1.848e-15 1.848e-15 -14.733 -14.733 0.000 O(0) 6.212e-05 O2 3.106e-05 3.106e-05 -4.508 -4.508 0.000 @@ -1893,38 +1893,38 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 8.307e-07 8.307e-07 -6.081 -6.081 0.000 - OH- 1.204e-08 1.204e-08 -7.919 -7.919 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 8.307e-07 8.307e-07 -6.081 -6.081 -0.000 + OH- 1.204e-08 1.204e-08 -7.919 -7.919 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 6.715e-07 CO2 4.367e-07 4.367e-07 -6.360 -6.360 0.000 - HCO3- 2.348e-07 2.348e-07 -6.629 -6.629 0.000 - CO3-2 1.322e-11 1.322e-11 -10.879 -10.879 0.000 + HCO3- 2.348e-07 2.348e-07 -6.629 -6.629 -0.000 + CO3-2 1.322e-11 1.322e-11 -10.879 -10.879 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Co 4.456e-07 - CoNta- 2.794e-07 2.794e-07 -6.554 -6.554 0.000 - Co+2 1.662e-07 1.662e-07 -6.779 -6.779 0.000 - CoOH+ 3.992e-11 3.992e-11 -10.399 -10.399 0.000 - CoOHNta-2 2.122e-12 2.122e-12 -11.673 -11.673 0.000 - CoNta2-4 5.911e-16 5.911e-16 -15.228 -15.228 0.000 + CoNta- 2.794e-07 2.794e-07 -6.554 -6.554 -0.000 + Co+2 1.662e-07 1.662e-07 -6.779 -6.779 -0.000 + CoOH+ 3.992e-11 3.992e-11 -10.399 -10.399 -0.000 + CoOHNta-2 2.122e-12 2.122e-12 -11.673 -11.673 -0.000 + CoNta2-4 5.911e-16 5.911e-16 -15.228 -15.228 -0.000 Co(OH)2 3.032e-18 3.032e-18 -17.518 -17.518 0.000 - Co(OH)3- 9.168e-21 9.168e-21 -20.038 -20.038 0.000 + Co(OH)3- 9.168e-21 9.168e-21 -20.038 -20.038 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 N 2.467e-08 - NH4+ 2.465e-08 2.465e-08 -7.608 -7.608 0.000 + NH4+ 2.465e-08 2.465e-08 -7.608 -7.608 -0.000 NH3 1.487e-11 1.487e-11 -10.828 -10.828 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Nta 3.350e-07 - CoNta- 2.794e-07 2.794e-07 -6.554 -6.554 0.000 - HNta-2 5.558e-08 5.558e-08 -7.255 -7.255 0.000 - H2Nta- 4.618e-11 4.618e-11 -10.336 -10.336 0.000 - Nta-3 3.353e-12 3.353e-12 -11.475 -11.475 0.000 - CoOHNta-2 2.122e-12 2.122e-12 -11.673 -11.673 0.000 + CoNta- 2.794e-07 2.794e-07 -6.554 -6.554 -0.000 + HNta-2 5.558e-08 5.558e-08 -7.255 -7.255 -0.000 + H2Nta- 4.618e-11 4.618e-11 -10.336 -10.336 -0.000 + Nta-3 3.353e-12 3.353e-12 -11.475 -11.475 -0.000 + CoOHNta-2 2.122e-12 2.122e-12 -11.673 -11.673 -0.000 H3Nta 1.527e-15 1.527e-15 -14.816 -14.816 0.000 - CoNta2-4 5.911e-16 5.911e-16 -15.228 -15.228 0.000 + CoNta2-4 5.911e-16 5.911e-16 -15.228 -15.228 -0.000 O(0) 6.232e-05 O2 3.116e-05 3.116e-05 -4.506 -4.506 0.000 @@ -2010,38 +2010,38 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.228e-07 9.228e-07 -6.035 -6.035 0.000 - OH- 1.084e-08 1.084e-08 -7.965 -7.965 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 9.228e-07 9.228e-07 -6.035 -6.035 -0.000 + OH- 1.084e-08 1.084e-08 -7.965 -7.965 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 5.676e-07 CO2 3.825e-07 3.825e-07 -6.417 -6.417 0.000 - HCO3- 1.851e-07 1.851e-07 -6.733 -6.733 0.000 - CO3-2 9.383e-12 9.383e-12 -11.028 -11.028 0.000 + HCO3- 1.851e-07 1.851e-07 -6.733 -6.733 -0.000 + CO3-2 9.383e-12 9.383e-12 -11.028 -11.028 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Co 2.732e-07 - Co+2 1.583e-07 1.583e-07 -6.801 -6.801 0.000 - CoNta- 1.149e-07 1.149e-07 -6.940 -6.940 0.000 - CoOH+ 3.422e-11 3.422e-11 -10.466 -10.466 0.000 - CoOHNta-2 7.856e-13 7.856e-13 -12.105 -12.105 0.000 - CoNta2-4 1.050e-16 1.050e-16 -15.979 -15.979 0.000 + Co+2 1.583e-07 1.583e-07 -6.801 -6.801 -0.000 + CoNta- 1.149e-07 1.149e-07 -6.940 -6.940 -0.000 + CoOH+ 3.422e-11 3.422e-11 -10.466 -10.466 -0.000 + CoOHNta-2 7.856e-13 7.856e-13 -12.105 -12.105 -0.000 + CoNta2-4 1.050e-16 1.050e-16 -15.979 -15.979 -0.000 Co(OH)2 2.339e-18 2.339e-18 -17.631 -17.631 0.000 - Co(OH)3- 6.368e-21 6.368e-21 -20.196 -20.196 0.000 + Co(OH)3- 6.368e-21 6.368e-21 -20.196 -20.196 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 N 1.054e-08 - NH4+ 1.054e-08 1.054e-08 -7.977 -7.977 0.000 + NH4+ 1.054e-08 1.054e-08 -7.977 -7.977 -0.000 NH3 5.723e-12 5.723e-12 -11.242 -11.242 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Nta 1.416e-07 - CoNta- 1.149e-07 1.149e-07 -6.940 -6.940 0.000 - HNta-2 2.667e-08 2.667e-08 -7.574 -7.574 0.000 - H2Nta- 2.461e-11 2.461e-11 -10.609 -10.609 0.000 - Nta-3 1.449e-12 1.449e-12 -11.839 -11.839 0.000 - CoOHNta-2 7.856e-13 7.856e-13 -12.105 -12.105 0.000 + CoNta- 1.149e-07 1.149e-07 -6.940 -6.940 -0.000 + HNta-2 2.667e-08 2.667e-08 -7.574 -7.574 -0.000 + H2Nta- 2.461e-11 2.461e-11 -10.609 -10.609 -0.000 + Nta-3 1.449e-12 1.449e-12 -11.839 -11.839 -0.000 + CoOHNta-2 7.856e-13 7.856e-13 -12.105 -12.105 -0.000 H3Nta 9.043e-16 9.043e-16 -15.044 -15.044 0.000 - CoNta2-4 1.050e-16 1.050e-16 -15.979 -15.979 0.000 + CoNta2-4 1.050e-16 1.050e-16 -15.979 -15.979 -0.000 O(0) 6.242e-05 O2 3.121e-05 3.121e-05 -4.506 -4.506 0.000 @@ -2127,38 +2127,38 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.693e-07 9.693e-07 -6.014 -6.014 0.000 - OH- 1.032e-08 1.032e-08 -7.986 -7.986 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 9.693e-07 9.693e-07 -6.014 -6.014 -0.000 + OH- 1.032e-08 1.032e-08 -7.986 -7.986 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 5.197e-07 CO2 3.557e-07 3.557e-07 -6.449 -6.449 0.000 - HCO3- 1.639e-07 1.639e-07 -6.785 -6.785 0.000 - CO3-2 7.911e-12 7.911e-12 -11.102 -11.102 0.000 + HCO3- 1.639e-07 1.639e-07 -6.785 -6.785 -0.000 + CO3-2 7.911e-12 7.911e-12 -11.102 -11.102 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Co 1.976e-07 - Co+2 1.533e-07 1.533e-07 -6.815 -6.815 0.000 - CoNta- 4.433e-08 4.433e-08 -7.353 -7.353 0.000 - CoOH+ 3.155e-11 3.155e-11 -10.501 -10.501 0.000 - CoOHNta-2 2.886e-13 2.886e-13 -12.540 -12.540 0.000 - CoNta2-4 1.614e-17 1.614e-17 -16.792 -16.792 0.000 + Co+2 1.533e-07 1.533e-07 -6.815 -6.815 -0.000 + CoNta- 4.433e-08 4.433e-08 -7.353 -7.353 -0.000 + CoOH+ 3.155e-11 3.155e-11 -10.501 -10.501 -0.000 + CoOHNta-2 2.886e-13 2.886e-13 -12.540 -12.540 -0.000 + CoNta2-4 1.614e-17 1.614e-17 -16.792 -16.792 -0.000 Co(OH)2 2.054e-18 2.054e-18 -17.687 -17.687 0.000 - Co(OH)3- 5.322e-21 5.322e-21 -20.274 -20.274 0.000 + Co(OH)3- 5.322e-21 5.322e-21 -20.274 -20.274 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 N 4.028e-09 - NH4+ 4.026e-09 4.026e-09 -8.395 -8.395 0.000 + NH4+ 4.026e-09 4.026e-09 -8.395 -8.395 -0.000 NH3 2.082e-12 2.082e-12 -11.682 -11.682 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Nta 5.550e-08 - CoNta- 4.433e-08 4.433e-08 -7.353 -7.353 0.000 - HNta-2 1.116e-08 1.116e-08 -7.952 -7.952 0.000 - H2Nta- 1.082e-11 1.082e-11 -10.966 -10.966 0.000 - Nta-3 5.770e-13 5.770e-13 -12.239 -12.239 0.000 - CoOHNta-2 2.886e-13 2.886e-13 -12.540 -12.540 0.000 + CoNta- 4.433e-08 4.433e-08 -7.353 -7.353 -0.000 + HNta-2 1.116e-08 1.116e-08 -7.952 -7.952 -0.000 + H2Nta- 1.082e-11 1.082e-11 -10.966 -10.966 -0.000 + Nta-3 5.770e-13 5.770e-13 -12.239 -12.239 -0.000 + CoOHNta-2 2.886e-13 2.886e-13 -12.540 -12.540 -0.000 H3Nta 4.174e-16 4.174e-16 -15.379 -15.379 0.000 - CoNta2-4 1.614e-17 1.614e-17 -16.792 -16.792 0.000 + CoNta2-4 1.614e-17 1.614e-17 -16.792 -16.792 -0.000 O(0) 6.247e-05 O2 3.124e-05 3.124e-05 -4.505 -4.505 0.000 @@ -2244,38 +2244,38 @@ Kinetics 10. Kinetics defined in simulation 3. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.888e-07 9.888e-07 -6.005 -6.005 0.000 - OH- 1.011e-08 1.011e-08 -7.995 -7.995 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H+ 9.888e-07 9.888e-07 -6.005 -6.005 -0.000 + OH- 1.011e-08 1.011e-08 -7.995 -7.995 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C 5.005e-07 CO2 3.448e-07 3.448e-07 -6.462 -6.462 0.000 - HCO3- 1.558e-07 1.558e-07 -6.808 -6.808 0.000 - CO3-2 7.368e-12 7.368e-12 -11.133 -11.133 0.000 + HCO3- 1.558e-07 1.558e-07 -6.808 -6.808 -0.000 + CO3-2 7.368e-12 7.368e-12 -11.133 -11.133 -0.000 Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Co 1.677e-07 - Co+2 1.513e-07 1.513e-07 -6.820 -6.820 0.000 - CoNta- 1.638e-08 1.638e-08 -7.786 -7.786 0.000 - CoOH+ 3.053e-11 3.053e-11 -10.515 -10.515 0.000 - CoOHNta-2 1.045e-13 1.045e-13 -12.981 -12.981 0.000 - CoNta2-4 2.232e-18 2.232e-18 -17.651 -17.651 0.000 + Co+2 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 + CoNta- 1.638e-08 1.638e-08 -7.786 -7.786 -0.000 + CoOH+ 3.053e-11 3.053e-11 -10.515 -10.515 -0.000 + CoOHNta-2 1.045e-13 1.045e-13 -12.981 -12.981 -0.000 + CoNta2-4 2.232e-18 2.232e-18 -17.651 -17.651 -0.000 Co(OH)2 1.948e-18 1.948e-18 -17.710 -17.710 0.000 - Co(OH)3- 4.948e-21 4.948e-21 -20.306 -20.306 0.000 + Co(OH)3- 4.948e-21 4.948e-21 -20.306 -20.306 -0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 N 1.429e-09 - NH4+ 1.429e-09 1.429e-09 -8.845 -8.845 0.000 + NH4+ 1.429e-09 1.429e-09 -8.845 -8.845 -0.000 NH3 7.241e-13 7.241e-13 -12.140 -12.140 0.000 Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 0.000 + Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 Nta 2.065e-08 - CoNta- 1.638e-08 1.638e-08 -7.786 -7.786 0.000 - HNta-2 4.262e-09 4.262e-09 -8.370 -8.370 0.000 - H2Nta- 4.214e-12 4.214e-12 -11.375 -11.375 0.000 - Nta-3 2.160e-13 2.160e-13 -12.666 -12.666 0.000 - CoOHNta-2 1.045e-13 1.045e-13 -12.981 -12.981 0.000 + CoNta- 1.638e-08 1.638e-08 -7.786 -7.786 -0.000 + HNta-2 4.262e-09 4.262e-09 -8.370 -8.370 -0.000 + H2Nta- 4.214e-12 4.214e-12 -11.375 -11.375 -0.000 + Nta-3 2.160e-13 2.160e-13 -12.666 -12.666 -0.000 + CoOHNta-2 1.045e-13 1.045e-13 -12.981 -12.981 -0.000 H3Nta 1.659e-16 1.659e-16 -15.780 -15.780 0.000 - CoNta2-4 2.232e-18 2.232e-18 -17.651 -17.651 0.000 + CoNta2-4 2.232e-18 2.232e-18 -17.651 -17.651 -0.000 O(0) 6.249e-05 O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 diff --git a/ex16.out b/ex16.out index d091ccce..7e5cb8a1 100644 --- a/ex16.out +++ b/ex16.out @@ -99,7 +99,7 @@ Initial solution 1. H+ 6.464e-07 6.310e-07 -6.189 -6.200 -0.011 OH- 1.627e-08 1.587e-08 -7.789 -7.800 -0.011 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C(4) 7.825e-04 CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 @@ -165,7 +165,7 @@ Si 2.730e-04 Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O H2(g) -20.40 -23.55 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -10.33 -8.75 1.58 NaCl O2(g) -42.39 -45.28 -2.89 O2 Quartz 0.42 -3.56 -3.98 SiO2 @@ -214,7 +214,7 @@ Initial solution 2. H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 OH- 6.579e-08 6.316e-08 -7.182 -7.200 -0.018 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C(4) 1.199e-03 HCO3- 8.907e-04 8.559e-04 -3.050 -3.068 -0.017 CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 @@ -280,7 +280,7 @@ Si 4.100e-04 Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O H2(g) -21.60 -24.75 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -9.73 -8.14 1.58 NaCl O2(g) -39.99 -42.88 -2.89 O2 Quartz 0.59 -3.39 -3.98 SiO2 diff --git a/ex17.out b/ex17.out index 07c736af..c03e99fa 100644 --- a/ex17.out +++ b/ex17.out @@ -174,7 +174,7 @@ S(6) 1.527e-02 Dolomite 0.83 -16.26 -17.09 CaMg(CO3)2 Gypsum -0.95 -5.53 -4.58 CaSO4:2H2O H2(g) -24.00 -27.15 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -3.03 -1.45 1.58 NaCl O2(g) -35.20 -38.09 -2.89 O2 diff --git a/ex18.out b/ex18.out index 423015f3..26ad519d 100644 --- a/ex18.out +++ b/ex18.out @@ -138,7 +138,7 @@ Initial solution 1. Recharge number 3 OH- 1.120e-07 1.029e-07 -6.951 -6.988 -0.037 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(4) 4.300e-03 HCO3- 3.929e-03 3.623e-03 -2.406 -2.441 -0.035 CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 @@ -212,7 +212,7 @@ S(6) 1.600e-04 Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2 Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O H2(g) -15.10 -18.18 -3.08 H2 - H2O(g) -1.92 0.00 1.92 H2O + H2O(g) -1.92 -0.00 1.92 H2O Halite -11.02 -9.47 1.55 NaCl Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O O2(g) -58.39 -61.15 -2.76 O2 @@ -349,7 +349,7 @@ S(6) 1.986e-02 FeS(ppt) -1.02 -4.94 -3.92 FeS Gypsum -0.18 -4.85 -4.67 CaSO4:2H2O H2(g) -5.92 -9.22 -3.30 H2 - H2O(g) -0.64 0.00 0.64 H2O + H2O(g) -0.64 -0.00 0.64 H2O H2S(g) -2.57 -3.95 -1.38 H2S Halite -5.13 -3.47 1.66 NaCl Mackinawite -0.29 -4.94 -4.65 FeS diff --git a/ex2.out b/ex2.out index 31c80dfb..255baa5b 100644 --- a/ex2.out +++ b/ex2.out @@ -77,8 +77,8 @@ Initial solution 1. Pure water Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.001e-07 -6.999 -6.999 0.000 - H+ 1.001e-07 1.000e-07 -7.000 -7.000 0.000 + OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 @@ -109,7 +109,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.22 -4.58 -4.36 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 -----------------------------Solution composition------------------------------ @@ -132,7 +132,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070728e+02 Total O = 5.359671e+01 @@ -144,7 +144,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 OH- 1.417e-07 1.167e-07 -6.849 -6.933 -0.084 H+ 9.957e-08 8.575e-08 -7.002 -7.067 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.564e-02 Ca+2 1.045e-02 5.176e-03 -1.981 -2.286 -0.305 CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 @@ -169,9 +169,9 @@ S(6) 1.564e-02 Phase SI log IAP log KT Anhydrite -0.22 -4.58 -4.36 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.50 -38.65 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O 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 @@ -188,7 +188,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.22 -4.58 -4.37 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 -----------------------------Solution composition------------------------------ @@ -211,7 +211,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 26.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070730e+02 Total O = 5.359703e+01 @@ -223,7 +223,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 OH- 1.482e-07 1.220e-07 -6.829 -6.914 -0.084 H+ 1.027e-07 8.845e-08 -6.988 -7.053 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.569e-02 Ca+2 1.046e-02 5.174e-03 -1.981 -2.286 -0.306 CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 @@ -248,9 +248,9 @@ S(6) 1.569e-02 Phase SI log IAP log KT Anhydrite -0.22 -4.58 -4.37 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + 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 + H2O(g) -1.48 -0.00 1.48 H2O H2S(g) -116.32 -117.32 -1.01 H2S O2(g) -12.17 -15.07 -2.90 O2 Sulfur -86.84 -81.99 4.86 S @@ -290,7 +290,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 27.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070732e+02 Total O = 5.359733e+01 @@ -302,7 +302,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 OH- 1.548e-07 1.274e-07 -6.810 -6.895 -0.085 H+ 1.060e-07 9.122e-08 -6.975 -7.040 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.574e-02 Ca+2 1.047e-02 5.172e-03 -1.980 -2.286 -0.306 CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 @@ -329,7 +329,7 @@ S(6) 1.574e-02 Anhydrite -0.21 -4.58 -4.37 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.18 -38.33 -3.16 H2 - H2O(g) -1.46 0.00 1.46 H2O + H2O(g) -1.46 -0.00 1.46 H2O H2S(g) -115.79 -116.81 -1.02 H2S O2(g) -12.16 -15.07 -2.91 O2 Sulfur -86.47 -81.63 4.84 S @@ -369,7 +369,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 28.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070734e+02 Total O = 5.359762e+01 @@ -381,7 +381,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 OH- 1.617e-07 1.330e-07 -6.791 -6.876 -0.085 H+ 1.093e-07 9.404e-08 -6.961 -7.027 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.579e-02 Ca+2 1.047e-02 5.168e-03 -1.980 -2.287 -0.307 CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 @@ -408,7 +408,7 @@ 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 -38.17 -3.16 H2 - H2O(g) -1.43 0.00 1.43 H2O + 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 @@ -448,7 +448,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 29.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070735e+02 Total O = 5.359788e+01 @@ -460,7 +460,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 OH- 1.688e-07 1.388e-07 -6.773 -6.858 -0.085 H+ 1.127e-07 9.693e-08 -6.948 -7.014 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.584e-02 Ca+2 1.048e-02 5.164e-03 -1.980 -2.287 -0.307 CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 @@ -487,7 +487,7 @@ S(6) 1.584e-02 Anhydrite -0.20 -4.58 -4.38 CaSO4 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 + H2O(g) -1.41 -0.00 1.41 H2O H2S(g) -114.73 -115.77 -1.04 H2S O2(g) -12.15 -15.07 -2.92 O2 Sulfur -85.71 -80.92 4.79 S @@ -527,7 +527,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 30.000 Electrical balance (eq) = -9.775e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070737e+02 Total O = 5.359813e+01 @@ -539,7 +539,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 OH- 1.762e-07 1.448e-07 -6.754 -6.839 -0.085 H+ 1.161e-07 9.988e-08 -6.935 -7.001 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.588e-02 Ca+2 1.048e-02 5.160e-03 -1.980 -2.287 -0.308 CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 @@ -566,7 +566,7 @@ S(6) 1.588e-02 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 - H2O(g) -1.38 0.00 1.38 H2O + 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 -80.61 4.77 S @@ -583,7 +583,7 @@ Using temperature 1. Phase SI log IAP log KT 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------------------------------ @@ -606,7 +606,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 31.000 Electrical balance (eq) = -9.833e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070739e+02 Total O = 5.359836e+01 @@ -618,7 +618,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 OH- 1.837e-07 1.510e-07 -6.736 -6.821 -0.085 H+ 1.197e-07 1.029e-07 -6.922 -6.988 -0.066 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.592e-02 Ca+2 1.049e-02 5.154e-03 -1.979 -2.288 -0.308 CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 @@ -643,9 +643,9 @@ S(6) 1.592e-02 Phase SI log IAP log KT Anhydrite -0.19 -4.58 -4.39 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + 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 + H2O(g) -1.36 -0.00 1.36 H2O H2S(g) -113.68 -114.75 -1.06 H2S O2(g) -12.14 -15.07 -2.93 O2 Sulfur -84.96 -80.21 4.74 S @@ -685,7 +685,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 32.000 Electrical balance (eq) = -1.020e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070740e+02 Total O = 5.359858e+01 @@ -697,7 +697,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 OH- 1.916e-07 1.573e-07 -6.718 -6.803 -0.085 H+ 1.233e-07 1.060e-07 -6.909 -6.975 -0.066 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.596e-02 Ca+2 1.049e-02 5.148e-03 -1.979 -2.288 -0.309 CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 @@ -724,7 +724,7 @@ S(6) 1.596e-02 Anhydrite -0.19 -4.59 -4.40 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.37 -37.55 -3.18 H2 - H2O(g) -1.33 0.00 1.33 H2O + H2O(g) -1.33 -0.00 1.33 H2O H2S(g) -113.15 -114.23 -1.07 H2S O2(g) -12.14 -15.08 -2.94 O2 Sulfur -84.58 -79.86 4.72 S @@ -764,7 +764,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 33.000 Electrical balance (eq) = -1.034e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070741e+02 Total O = 5.359877e+01 @@ -776,7 +776,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 OH- 1.996e-07 1.639e-07 -6.700 -6.785 -0.086 H+ 1.270e-07 1.091e-07 -6.896 -6.962 -0.066 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.599e-02 Ca+2 1.049e-02 5.142e-03 -1.979 -2.289 -0.309 CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 @@ -803,7 +803,7 @@ S(6) 1.599e-02 Anhydrite -0.18 -4.59 -4.40 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.22 -37.41 -3.18 H2 - H2O(g) -1.31 0.00 1.31 H2O + H2O(g) -1.31 -0.00 1.31 H2O H2S(g) -112.69 -113.78 -1.08 H2S O2(g) -12.10 -15.05 -2.95 O2 Sulfur -84.25 -79.55 4.70 S @@ -820,7 +820,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.18 -4.59 -4.41 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 +Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -843,7 +843,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 34.000 Electrical balance (eq) = -1.005e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.070743e+02 Total O = 5.359895e+01 @@ -855,7 +855,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 OH- 2.079e-07 1.707e-07 -6.682 -6.768 -0.086 H+ 1.307e-07 1.123e-07 -6.884 -6.950 -0.066 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.602e-02 Ca+2 1.048e-02 5.134e-03 -1.980 -2.290 -0.310 CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 @@ -880,9 +880,9 @@ S(6) 1.602e-02 Phase SI log IAP log KT Anhydrite -0.18 -4.59 -4.41 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.06 -37.25 -3.19 H2 - H2O(g) -1.28 0.00 1.28 H2O + H2O(g) -1.28 -0.00 1.28 H2O H2S(g) -112.15 -113.24 -1.10 H2S O2(g) -12.11 -15.07 -2.95 O2 Sulfur -83.86 -79.18 4.68 S @@ -922,7 +922,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 35.000 Electrical balance (eq) = -1.043e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.070744e+02 Total O = 5.359911e+01 @@ -934,7 +934,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 OH- 2.165e-07 1.776e-07 -6.665 -6.750 -0.086 H+ 1.345e-07 1.155e-07 -6.871 -6.937 -0.066 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.605e-02 Ca+2 1.048e-02 5.126e-03 -1.980 -2.290 -0.310 CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 @@ -961,7 +961,7 @@ 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 - H2O(g) -1.26 0.00 1.26 H2O + H2O(g) -1.26 -0.00 1.26 H2O H2S(g) -111.63 -112.73 -1.11 H2S O2(g) -12.12 -15.07 -2.96 O2 Sulfur -83.49 -78.83 4.66 S @@ -1013,7 +1013,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 OH- 2.253e-07 1.848e-07 -6.647 -6.733 -0.086 H+ 1.384e-07 1.189e-07 -6.859 -6.925 -0.066 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.608e-02 Ca+2 1.047e-02 5.118e-03 -1.980 -2.291 -0.311 CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 @@ -1040,7 +1040,7 @@ S(6) 1.608e-02 Anhydrite -0.17 -4.59 -4.42 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.74 -36.94 -3.20 H2 - H2O(g) -1.24 0.00 1.24 H2O + H2O(g) -1.24 -0.00 1.24 H2O H2S(g) -111.10 -112.22 -1.12 H2S O2(g) -12.12 -15.08 -2.96 O2 Sulfur -83.11 -78.48 4.63 S @@ -1080,7 +1080,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 37.000 Electrical balance (eq) = -1.047e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070745e+02 Total O = 5.359938e+01 @@ -1092,7 +1092,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 OH- 2.344e-07 1.922e-07 -6.630 -6.716 -0.086 H+ 1.423e-07 1.222e-07 -6.847 -6.913 -0.066 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.610e-02 Ca+2 1.047e-02 5.109e-03 -1.980 -2.292 -0.311 CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 @@ -1119,7 +1119,7 @@ S(6) 1.610e-02 Anhydrite -0.16 -4.59 -4.43 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.60 -36.80 -3.20 H2 - H2O(g) -1.21 0.00 1.21 H2O + H2O(g) -1.21 -0.00 1.21 H2O H2S(g) -110.63 -111.76 -1.13 H2S O2(g) -12.10 -15.07 -2.97 O2 Sulfur -82.78 -78.17 4.61 S @@ -1159,7 +1159,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 38.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070746e+02 Total O = 5.359949e+01 @@ -1171,7 +1171,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 OH- 2.438e-07 1.999e-07 -6.613 -6.699 -0.086 H+ 1.464e-07 1.256e-07 -6.835 -6.901 -0.066 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.612e-02 Ca+2 1.046e-02 5.099e-03 -1.981 -2.293 -0.312 CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 @@ -1198,7 +1198,7 @@ S(6) 1.612e-02 Anhydrite -0.15 -4.59 -4.44 CaSO4 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 + H2O(g) -1.19 -0.00 1.19 H2O H2S(g) -110.11 -111.24 -1.14 H2S O2(g) -12.11 -15.08 -2.97 O2 Sulfur -82.40 -77.81 4.59 S @@ -1238,7 +1238,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 39.000 Electrical balance (eq) = -1.056e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070747e+02 Total O = 5.359958e+01 @@ -1250,7 +1250,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 OH- 2.534e-07 2.077e-07 -6.596 -6.683 -0.086 H+ 1.504e-07 1.291e-07 -6.823 -6.889 -0.066 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.613e-02 Ca+2 1.045e-02 5.089e-03 -1.981 -2.293 -0.312 CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 @@ -1277,7 +1277,7 @@ S(6) 1.613e-02 Anhydrite -0.15 -4.60 -4.45 CaSO4 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 + H2O(g) -1.16 -0.00 1.16 H2O H2S(g) -109.63 -110.77 -1.15 H2S O2(g) -12.09 -15.07 -2.98 O2 Sulfur -82.06 -77.49 4.57 S @@ -1317,7 +1317,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 40.000 Electrical balance (eq) = -1.037e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070747e+02 Total O = 5.359965e+01 @@ -1329,7 +1329,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 OH- 2.634e-07 2.158e-07 -6.579 -6.666 -0.086 H+ 1.546e-07 1.326e-07 -6.811 -6.877 -0.067 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.614e-02 Ca+2 1.044e-02 5.078e-03 -1.981 -2.294 -0.313 CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 @@ -1356,7 +1356,7 @@ S(6) 1.614e-02 Anhydrite -0.14 -4.60 -4.46 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.14 -36.35 -3.21 H2 - H2O(g) -1.14 0.00 1.14 H2O + H2O(g) -1.14 -0.00 1.14 H2O H2S(g) -109.14 -110.30 -1.16 H2S O2(g) -12.09 -15.07 -2.98 O2 Sulfur -81.71 -77.16 4.55 S @@ -1373,7 +1373,7 @@ Using temperature 1. Phase SI log IAP log KT 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------------------------------ @@ -1396,7 +1396,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 41.000 Electrical balance (eq) = -1.043e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070748e+02 Total O = 5.359970e+01 @@ -1408,7 +1408,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 OH- 2.736e-07 2.241e-07 -6.563 -6.649 -0.087 H+ 1.588e-07 1.362e-07 -6.799 -6.866 -0.067 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.615e-02 Ca+2 1.042e-02 5.066e-03 -1.982 -2.295 -0.313 CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 @@ -1433,9 +1433,9 @@ S(6) 1.615e-02 Phase SI log IAP log KT 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) -32.99 -36.21 -3.22 H2 - H2O(g) -1.12 0.00 1.12 H2O + H2O(g) -1.12 -0.00 1.12 H2O H2S(g) -108.66 -109.83 -1.17 H2S O2(g) -12.08 -15.07 -2.99 O2 Sulfur -81.37 -76.84 4.53 S @@ -1452,7 +1452,7 @@ Using temperature 1. Phase SI log IAP log KT 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------------------------------ @@ -1475,7 +1475,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 42.000 Electrical balance (eq) = -1.049e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070748e+02 Total O = 5.359974e+01 @@ -1487,7 +1487,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 OH- 2.842e-07 2.327e-07 -6.546 -6.633 -0.087 H+ 1.631e-07 1.398e-07 -6.788 -6.854 -0.067 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.616e-02 Ca+2 1.041e-02 5.054e-03 -1.983 -2.296 -0.314 CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 @@ -1512,9 +1512,9 @@ S(6) 1.616e-02 Phase SI log IAP log KT 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 + H2O(g) -1.09 -0.00 1.09 H2O H2S(g) -108.17 -109.35 -1.18 H2S O2(g) -12.08 -15.07 -2.99 O2 Sulfur -81.01 -76.51 4.51 S @@ -1531,7 +1531,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.12 -4.60 -4.48 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------------------------------ @@ -1554,7 +1554,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 43.000 Electrical balance (eq) = -1.072e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070748e+02 Total O = 5.359977e+01 @@ -1566,7 +1566,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 OH- 2.950e-07 2.416e-07 -6.530 -6.617 -0.087 H+ 1.674e-07 1.435e-07 -6.776 -6.843 -0.067 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.616e-02 Ca+2 1.039e-02 5.042e-03 -1.983 -2.297 -0.314 CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 @@ -1591,9 +1591,9 @@ S(6) 1.616e-02 Phase SI log IAP log KT Anhydrite -0.12 -4.60 -4.48 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -32.69 -35.92 -3.22 H2 - H2O(g) -1.07 0.00 1.07 H2O + H2O(g) -1.07 -0.00 1.07 H2O H2S(g) -107.69 -108.88 -1.19 H2S O2(g) -12.07 -15.07 -3.00 O2 Sulfur -80.67 -76.19 4.49 S @@ -1610,7 +1610,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.11 -4.61 -4.49 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------------------------------ @@ -1633,7 +1633,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 44.000 Electrical balance (eq) = -1.062e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070748e+02 Total O = 5.359977e+01 @@ -1645,7 +1645,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 OH- 3.062e-07 2.506e-07 -6.514 -6.601 -0.087 H+ 1.718e-07 1.473e-07 -6.765 -6.832 -0.067 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.617e-02 Ca+2 1.038e-02 5.028e-03 -1.984 -2.299 -0.315 CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 @@ -1670,9 +1670,9 @@ S(6) 1.617e-02 Phase SI log IAP log KT Anhydrite -0.11 -4.61 -4.49 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.55 -35.77 -3.23 H2 - H2O(g) -1.05 0.00 1.05 H2O + H2O(g) -1.05 -0.00 1.05 H2O H2S(g) -107.21 -108.41 -1.20 H2S O2(g) -12.06 -15.07 -3.00 O2 Sulfur -80.33 -75.86 4.46 S @@ -1712,7 +1712,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 45.000 Electrical balance (eq) = -1.068e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070748e+02 Total O = 5.359976e+01 @@ -1724,7 +1724,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 OH- 3.177e-07 2.600e-07 -6.498 -6.585 -0.087 H+ 1.762e-07 1.510e-07 -6.754 -6.821 -0.067 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.616e-02 Ca+2 1.036e-02 5.015e-03 -1.985 -2.300 -0.315 CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 @@ -1751,7 +1751,7 @@ S(6) 1.616e-02 Anhydrite -0.11 -4.61 -4.50 CaSO4 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 + H2O(g) -1.03 -0.00 1.03 H2O H2S(g) -106.73 -107.94 -1.21 H2S O2(g) -12.06 -15.07 -3.01 O2 Sulfur -79.98 -75.54 4.44 S @@ -1791,7 +1791,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 46.000 Electrical balance (eq) = -1.073e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070748e+02 Total O = 5.359973e+01 @@ -1803,7 +1803,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 OH- 3.296e-07 2.696e-07 -6.482 -6.569 -0.087 H+ 1.807e-07 1.549e-07 -6.743 -6.810 -0.067 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 Ca 1.616e-02 Ca+2 1.034e-02 5.001e-03 -1.986 -2.301 -0.315 CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 @@ -1830,7 +1830,7 @@ S(6) 1.616e-02 Anhydrite -0.10 -4.61 -4.51 CaSO4 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 + H2O(g) -1.00 -0.00 1.00 H2O H2S(g) -106.25 -107.47 -1.22 H2S O2(g) -12.06 -15.07 -3.01 O2 Sulfur -79.64 -75.22 4.42 S @@ -1847,7 +1847,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.09 -4.61 -4.52 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------------------------------ @@ -1870,7 +1870,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 47.000 Electrical balance (eq) = -1.079e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.070747e+02 Total O = 5.359969e+01 @@ -1882,7 +1882,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 OH- 3.417e-07 2.795e-07 -6.466 -6.554 -0.087 H+ 1.852e-07 1.587e-07 -6.732 -6.799 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.615e-02 Ca+2 1.032e-02 4.986e-03 -1.986 -2.302 -0.316 CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 @@ -1907,9 +1907,9 @@ S(6) 1.615e-02 Phase SI log IAP log KT Anhydrite -0.09 -4.61 -4.52 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + 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 + H2O(g) -0.98 -0.00 0.98 H2O H2S(g) -105.79 -107.02 -1.23 H2S O2(g) -12.05 -15.07 -3.02 O2 Sulfur -79.31 -74.91 4.40 S @@ -1926,7 +1926,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.08 -4.62 -4.53 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 +Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 -----------------------------Solution composition------------------------------ @@ -1949,7 +1949,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 48.000 Electrical balance (eq) = -1.079e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.070747e+02 Total O = 5.359963e+01 @@ -1961,7 +1961,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 OH- 3.543e-07 2.897e-07 -6.451 -6.538 -0.087 H+ 1.898e-07 1.626e-07 -6.722 -6.789 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.614e-02 Ca+2 1.029e-02 4.971e-03 -1.987 -2.304 -0.316 CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 @@ -1986,9 +1986,9 @@ S(6) 1.614e-02 Phase SI log IAP log KT Anhydrite -0.08 -4.62 -4.53 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + 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 + 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 @@ -2028,7 +2028,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 49.000 Electrical balance (eq) = -1.080e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070747e+02 Total O = 5.359956e+01 @@ -2040,7 +2040,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 OH- 3.672e-07 3.002e-07 -6.435 -6.523 -0.087 H+ 1.945e-07 1.666e-07 -6.711 -6.778 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.613e-02 Ca+2 1.027e-02 4.956e-03 -1.988 -2.305 -0.317 CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 @@ -2067,7 +2067,7 @@ S(6) 1.613e-02 Anhydrite -0.08 -4.62 -4.54 CaSO4 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 + H2O(g) -0.94 -0.00 0.94 H2O 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 @@ -2084,7 +2084,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 -----------------------------Solution composition------------------------------ @@ -2107,7 +2107,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 50.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070746e+02 Total O = 5.359947e+01 @@ -2119,7 +2119,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 OH- 3.805e-07 3.110e-07 -6.420 -6.507 -0.088 H+ 1.992e-07 1.706e-07 -6.701 -6.768 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.611e-02 Ca+2 1.025e-02 4.940e-03 -1.989 -2.306 -0.317 CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 @@ -2144,9 +2144,9 @@ S(6) 1.611e-02 Phase SI log IAP log KT Anhydrite -0.07 -4.62 -4.55 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -31.68 -34.93 -3.25 H2 - H2O(g) -0.91 0.00 0.91 H2O + H2O(g) -0.91 -0.00 0.91 H2O H2S(g) -104.38 -105.63 -1.26 H2S O2(g) -12.05 -15.08 -3.03 O2 Sulfur -78.30 -73.96 4.34 S @@ -2186,7 +2186,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 51.000 Electrical balance (eq) = -1.081e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070745e+02 Total O = 5.359936e+01 @@ -2198,7 +2198,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 OH- 3.941e-07 3.221e-07 -6.404 -6.492 -0.088 H+ 2.039e-07 1.746e-07 -6.691 -6.758 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.609e-02 Ca+2 1.022e-02 4.923e-03 -1.991 -2.308 -0.317 CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 @@ -2225,7 +2225,7 @@ 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 - H2O(g) -0.89 0.00 0.89 H2O + H2O(g) -0.89 -0.00 0.89 H2O H2S(g) -103.94 -105.20 -1.27 H2S O2(g) -12.04 -15.07 -3.03 O2 Sulfur -77.98 -73.66 4.32 S @@ -2265,7 +2265,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 52.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070744e+02 Total O = 5.359924e+01 @@ -2277,7 +2277,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 OH- 4.081e-07 3.335e-07 -6.389 -6.477 -0.088 H+ 2.087e-07 1.787e-07 -6.680 -6.748 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.607e-02 Ca+2 1.019e-02 4.906e-03 -1.992 -2.309 -0.318 CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 @@ -2304,7 +2304,7 @@ S(6) 1.607e-02 Anhydrite -0.05 -4.63 -4.58 CaSO4 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 + H2O(g) -0.87 -0.00 0.87 H2O H2S(g) -103.49 -104.77 -1.28 H2S O2(g) -12.03 -15.07 -3.04 O2 Sulfur -77.67 -73.36 4.30 S @@ -2344,7 +2344,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 53.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070744e+02 Total O = 5.359910e+01 @@ -2356,7 +2356,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 OH- 4.225e-07 3.452e-07 -6.374 -6.462 -0.088 H+ 2.136e-07 1.828e-07 -6.670 -6.738 -0.068 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.605e-02 Ca+2 1.016e-02 4.889e-03 -1.993 -2.311 -0.318 CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 @@ -2383,7 +2383,7 @@ 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 - H2O(g) -0.85 0.00 0.85 H2O + H2O(g) -0.85 -0.00 0.85 H2O H2S(g) -103.01 -104.30 -1.28 H2S O2(g) -12.04 -15.08 -3.04 O2 Sulfur -77.32 -73.04 4.28 S @@ -2423,7 +2423,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 54.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070743e+02 Total O = 5.359895e+01 @@ -2435,7 +2435,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 OH- 4.374e-07 3.573e-07 -6.359 -6.447 -0.088 H+ 2.184e-07 1.869e-07 -6.661 -6.728 -0.068 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.602e-02 Ca+2 1.013e-02 4.871e-03 -1.994 -2.312 -0.318 CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 @@ -2462,7 +2462,7 @@ S(6) 1.602e-02 Anhydrite -0.03 -4.63 -4.60 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.13 -34.39 -3.26 H2 - H2O(g) -0.83 0.00 0.83 H2O + H2O(g) -0.83 -0.00 0.83 H2O H2S(g) -102.59 -103.88 -1.29 H2S O2(g) -12.03 -15.07 -3.05 O2 Sulfur -77.02 -72.75 4.26 S @@ -2514,7 +2514,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 OH- 4.526e-07 3.697e-07 -6.344 -6.432 -0.088 H+ 2.233e-07 1.911e-07 -6.651 -6.719 -0.068 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.600e-02 Ca+2 1.010e-02 4.853e-03 -1.995 -2.314 -0.318 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 @@ -2541,7 +2541,7 @@ S(6) 1.600e-02 Anhydrite -0.03 -4.64 -4.61 CaSO4 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O H2(g) -30.98 -34.25 -3.27 H2 - H2O(g) -0.81 0.00 0.80 H2O + H2O(g) -0.81 -0.00 0.80 H2O H2S(g) -102.12 -103.42 -1.30 H2S O2(g) -12.03 -15.08 -3.05 O2 Sulfur -76.68 -72.44 4.25 S @@ -2581,7 +2581,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 56.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.070740e+02 Total O = 5.359861e+01 @@ -2593,7 +2593,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 OH- 4.683e-07 3.824e-07 -6.330 -6.417 -0.088 H+ 2.283e-07 1.953e-07 -6.642 -6.709 -0.068 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.597e-02 Ca+2 1.007e-02 4.835e-03 -1.997 -2.316 -0.319 CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 @@ -2620,7 +2620,7 @@ S(6) 1.597e-02 Anhydrite -0.02 -4.64 -4.62 CaSO4 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 + 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 -76.38 -72.16 4.23 S @@ -2637,7 +2637,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 -----------------------------Solution composition------------------------------ @@ -2660,7 +2660,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 57.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070739e+02 Total O = 5.359842e+01 @@ -2672,7 +2672,7 @@ Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 OH- 4.844e-07 3.955e-07 -6.315 -6.403 -0.088 H+ 2.333e-07 1.995e-07 -6.632 -6.700 -0.068 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.593e-02 Ca+2 1.004e-02 4.816e-03 -1.998 -2.317 -0.319 CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 @@ -2697,9 +2697,9 @@ S(6) 1.593e-02 Phase SI log IAP log KT Anhydrite -0.01 -4.64 -4.63 CaSO4 - Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O + Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O H2(g) -30.71 -33.99 -3.27 H2 - H2O(g) -0.76 0.00 0.76 H2O + H2O(g) -0.76 -0.00 0.76 H2O H2S(g) -101.23 -102.55 -1.32 H2S O2(g) -12.03 -15.08 -3.06 O2 Sulfur -76.05 -71.84 4.21 S @@ -2716,7 +2716,7 @@ Using temperature 1. Phase SI log IAP log KT Initial Final Delta Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.984e+00 9.835e-01 -Gypsum 0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -2739,7 +2739,7 @@ Gypsum 0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 58.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 Total O = 5.757204e+01 @@ -2751,7 +2751,7 @@ Gypsum 0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 OH- 5.008e-07 4.089e-07 -6.300 -6.388 -0.088 H+ 2.383e-07 2.038e-07 -6.623 -6.691 -0.068 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.588e-02 Ca+2 1.000e-02 4.794e-03 -2.000 -2.319 -0.319 CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 @@ -2776,9 +2776,9 @@ S(6) 1.588e-02 Phase SI log IAP log KT Anhydrite 0.00 -4.65 -4.65 CaSO4 - Gypsum 0.00 -4.65 -4.65 CaSO4:2H2O + Gypsum -0.00 -4.65 -4.65 CaSO4:2H2O H2(g) -30.66 -33.94 -3.28 H2 - H2O(g) -0.74 0.00 0.74 H2O + H2O(g) -0.74 -0.00 0.74 H2O H2S(g) -101.12 -102.45 -1.33 H2S O2(g) -11.86 -14.92 -3.06 O2 Sulfur -75.98 -71.79 4.19 S @@ -2818,7 +2818,7 @@ Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 59.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.757079e+01 @@ -2830,7 +2830,7 @@ Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 OH- 5.158e-07 4.215e-07 -6.288 -6.375 -0.088 H+ 2.438e-07 2.087e-07 -6.613 -6.681 -0.068 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.558e-02 Ca+2 9.822e-03 4.724e-03 -2.008 -2.326 -0.318 CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 @@ -2857,7 +2857,7 @@ S(6) 1.558e-02 Anhydrite 0.00 -4.66 -4.66 CaSO4 Gypsum -0.01 -4.66 -4.65 CaSO4:2H2O H2(g) -30.43 -33.71 -3.28 H2 - H2O(g) -0.72 0.00 0.72 H2O + H2O(g) -0.72 -0.00 0.72 H2O H2S(g) -100.30 -101.64 -1.34 H2S O2(g) -12.05 -15.11 -3.06 O2 Sulfur -75.38 -71.21 4.17 S @@ -2897,7 +2897,7 @@ Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 60.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.756954e+01 @@ -2909,7 +2909,7 @@ Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 OH- 5.310e-07 4.344e-07 -6.275 -6.362 -0.087 H+ 2.494e-07 2.136e-07 -6.603 -6.670 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.528e-02 Ca+2 9.645e-03 4.654e-03 -2.016 -2.332 -0.316 CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 @@ -2936,7 +2936,7 @@ 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 - H2O(g) -0.70 0.00 0.70 H2O + 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 @@ -2952,7 +2952,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01 Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -2976,7 +2976,7 @@ Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 61.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.756829e+01 @@ -2988,7 +2988,7 @@ Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 OH- 5.465e-07 4.476e-07 -6.262 -6.349 -0.087 H+ 2.551e-07 2.186e-07 -6.593 -6.660 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.498e-02 Ca+2 9.468e-03 4.584e-03 -2.024 -2.339 -0.315 CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 @@ -3012,10 +3012,10 @@ S(6) 1.498e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.69 -4.69 CaSO4 + 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 - H2O(g) -0.68 0.00 0.68 H2O + H2O(g) -0.68 -0.00 0.68 H2O H2S(g) -99.45 -100.81 -1.36 H2S O2(g) -12.04 -15.11 -3.07 O2 Sulfur -74.78 -70.64 4.13 S @@ -3055,7 +3055,7 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 62.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.756704e+01 @@ -3067,7 +3067,7 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 OH- 5.623e-07 4.611e-07 -6.250 -6.336 -0.086 H+ 2.608e-07 2.236e-07 -6.584 -6.650 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.468e-02 Ca+2 9.291e-03 4.514e-03 -2.032 -2.345 -0.314 CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 @@ -3094,7 +3094,7 @@ 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 - H2O(g) -0.66 0.00 0.66 H2O + H2O(g) -0.66 -0.00 0.66 H2O H2S(g) -99.02 -100.38 -1.37 H2S O2(g) -12.04 -15.11 -3.07 O2 Sulfur -74.46 -70.35 4.11 S @@ -3110,7 +3110,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.851e-01 Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3134,7 +3134,7 @@ Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 63.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.756580e+01 @@ -3146,7 +3146,7 @@ Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 OH- 5.784e-07 4.748e-07 -6.238 -6.324 -0.086 H+ 2.666e-07 2.287e-07 -6.574 -6.641 -0.067 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.438e-02 Ca+2 9.116e-03 4.444e-03 -2.040 -2.352 -0.312 CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 @@ -3170,10 +3170,10 @@ S(6) 1.438e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.71 -4.71 CaSO4 + 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 - H2O(g) -0.64 0.00 0.64 H2O + 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 @@ -3213,7 +3213,7 @@ Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 64.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.756456e+01 @@ -3225,7 +3225,7 @@ Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 OH- 5.948e-07 4.888e-07 -6.226 -6.311 -0.085 H+ 2.725e-07 2.339e-07 -6.565 -6.631 -0.066 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.408e-02 Ca+2 8.941e-03 4.374e-03 -2.049 -2.359 -0.310 CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 @@ -3252,7 +3252,7 @@ S(6) 1.408e-02 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 + 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 @@ -3268,7 +3268,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.74 -4.74 1.000e+00 1.986e+00 9.857e-01 +Anhydrite -0.00 -4.74 -4.74 1.000e+00 1.986e+00 9.857e-01 Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3292,7 +3292,7 @@ Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 65.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.756333e+01 @@ -3304,7 +3304,7 @@ Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 OH- 6.114e-07 5.030e-07 -6.214 -6.298 -0.085 H+ 2.785e-07 2.392e-07 -6.555 -6.621 -0.066 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.378e-02 Ca+2 8.767e-03 4.305e-03 -2.057 -2.366 -0.309 CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 @@ -3328,10 +3328,10 @@ S(6) 1.378e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.74 -4.74 CaSO4 + Anhydrite -0.00 -4.74 -4.74 CaSO4 Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O H2(g) -29.66 -32.96 -3.30 H2 - H2O(g) -0.60 0.00 0.60 H2O + H2O(g) -0.60 -0.00 0.60 H2O H2S(g) -97.83 -99.22 -1.39 H2S O2(g) -12.00 -15.07 -3.08 O2 Sulfur -73.62 -69.56 4.06 S @@ -3347,7 +3347,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.986e+00 9.860e-01 +Anhydrite -0.00 -4.75 -4.75 1.000e+00 1.986e+00 9.860e-01 Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3371,7 +3371,7 @@ Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 66.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.756211e+01 @@ -3383,7 +3383,7 @@ Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 OH- 6.283e-07 5.176e-07 -6.202 -6.286 -0.084 H+ 2.845e-07 2.445e-07 -6.546 -6.612 -0.066 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.349e-02 Ca+2 8.594e-03 4.236e-03 -2.066 -2.373 -0.307 CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 @@ -3407,10 +3407,10 @@ S(6) 1.349e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.75 -4.75 CaSO4 + 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 - H2O(g) -0.58 0.00 0.58 H2O + 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 @@ -3450,7 +3450,7 @@ Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 67.000 Electrical balance (eq) = -1.080e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.756089e+01 @@ -3462,7 +3462,7 @@ Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 OH- 6.456e-07 5.324e-07 -6.190 -6.274 -0.084 H+ 2.905e-07 2.499e-07 -6.537 -6.602 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.319e-02 Ca+2 8.423e-03 4.167e-03 -2.075 -2.380 -0.306 CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 @@ -3489,7 +3489,7 @@ S(6) 1.319e-02 Anhydrite 0.00 -4.77 -4.77 CaSO4 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 + H2O(g) -0.56 -0.00 0.56 H2O H2S(g) -96.94 -98.36 -1.41 H2S O2(g) -12.02 -15.10 -3.08 O2 Sulfur -72.99 -68.97 4.02 S @@ -3529,7 +3529,7 @@ Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 68.000 Electrical balance (eq) = -1.073e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755969e+01 @@ -3541,7 +3541,7 @@ Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00 OH- 6.631e-07 5.475e-07 -6.178 -6.262 -0.083 H+ 2.966e-07 2.553e-07 -6.528 -6.593 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.290e-02 Ca+2 8.252e-03 4.098e-03 -2.083 -2.387 -0.304 CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 @@ -3568,7 +3568,7 @@ S(6) 1.290e-02 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 + H2O(g) -0.54 -0.00 0.54 H2O H2S(g) -96.53 -97.95 -1.42 H2S O2(g) -12.02 -15.10 -3.08 O2 Sulfur -72.69 -68.69 4.00 S @@ -3608,7 +3608,7 @@ Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 69.000 Electrical balance (eq) = -1.068e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755849e+01 @@ -3620,7 +3620,7 @@ Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 OH- 6.808e-07 5.628e-07 -6.167 -6.250 -0.083 H+ 3.028e-07 2.608e-07 -6.519 -6.584 -0.065 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Ca 1.261e-02 Ca+2 8.083e-03 4.029e-03 -2.092 -2.395 -0.302 CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 @@ -3647,7 +3647,7 @@ S(6) 1.261e-02 Anhydrite 0.00 -4.80 -4.80 CaSO4 Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O H2(g) -29.14 -32.45 -3.32 H2 - H2O(g) -0.52 0.00 0.52 H2O + H2O(g) -0.52 -0.00 0.52 H2O H2S(g) -96.13 -97.56 -1.43 H2S O2(g) -12.01 -15.10 -3.09 O2 Sulfur -72.41 -68.42 3.99 S @@ -3663,7 +3663,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT 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------------------------------ @@ -3687,7 +3687,7 @@ Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 70.000 Electrical balance (eq) = -1.062e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755730e+01 @@ -3699,7 +3699,7 @@ Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 OH- 6.989e-07 5.785e-07 -6.156 -6.238 -0.082 H+ 3.091e-07 2.664e-07 -6.510 -6.574 -0.065 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Ca 1.233e-02 Ca+2 7.916e-03 3.961e-03 -2.101 -2.402 -0.301 CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 @@ -3723,10 +3723,10 @@ S(6) 1.233e-02 Phase SI log IAP log KT - 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 + 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 @@ -3766,7 +3766,7 @@ Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 71.000 Electrical balance (eq) = -1.058e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755613e+01 @@ -3778,7 +3778,7 @@ Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00 OH- 7.173e-07 5.944e-07 -6.144 -6.226 -0.082 H+ 3.154e-07 2.720e-07 -6.501 -6.565 -0.064 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Ca 1.204e-02 Ca+2 7.750e-03 3.893e-03 -2.111 -2.410 -0.299 CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 @@ -3805,7 +3805,7 @@ S(6) 1.204e-02 Anhydrite 0.00 -4.83 -4.83 CaSO4 Gypsum -0.13 -4.83 -4.70 CaSO4:2H2O H2(g) -28.89 -32.21 -3.32 H2 - H2O(g) -0.48 0.00 0.48 H2O + H2O(g) -0.48 -0.00 0.48 H2O H2S(g) -95.31 -96.76 -1.44 H2S O2(g) -12.01 -15.10 -3.09 O2 Sulfur -71.83 -67.87 3.95 S @@ -3821,7 +3821,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.84 -4.84 1.000e+00 1.988e+00 9.878e-01 +Anhydrite -0.00 -4.84 -4.84 1.000e+00 1.988e+00 9.878e-01 Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -3845,7 +3845,7 @@ Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 72.000 Electrical balance (eq) = -1.056e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 Total O = 5.755497e+01 @@ -3857,7 +3857,7 @@ Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 OH- 7.359e-07 6.106e-07 -6.133 -6.214 -0.081 H+ 3.218e-07 2.777e-07 -6.492 -6.556 -0.064 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Ca 1.176e-02 Ca+2 7.586e-03 3.826e-03 -2.120 -2.417 -0.297 CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 @@ -3881,10 +3881,10 @@ S(6) 1.176e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.84 -4.84 CaSO4 + 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 - H2O(g) -0.46 0.00 0.46 H2O + H2O(g) -0.46 -0.00 0.46 H2O H2S(g) -94.91 -96.36 -1.45 H2S O2(g) -12.01 -15.11 -3.09 O2 Sulfur -71.54 -67.60 3.93 S @@ -3924,7 +3924,7 @@ Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 73.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.755382e+01 @@ -3936,7 +3936,7 @@ Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 OH- 7.548e-07 6.271e-07 -6.122 -6.203 -0.081 H+ 3.282e-07 2.835e-07 -6.484 -6.547 -0.064 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Ca 1.149e-02 Ca+2 7.423e-03 3.759e-03 -2.129 -2.425 -0.295 CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 @@ -3963,7 +3963,7 @@ S(6) 1.149e-02 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 - H2O(g) -0.44 0.00 0.44 H2O + 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 -67.32 3.92 S @@ -3979,7 +3979,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.988e+00 9.884e-01 +Anhydrite -0.00 -4.87 -4.87 1.000e+00 1.988e+00 9.884e-01 Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -4003,7 +4003,7 @@ Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 74.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.755268e+01 @@ -4015,7 +4015,7 @@ Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 OH- 7.741e-07 6.439e-07 -6.111 -6.191 -0.080 H+ 3.347e-07 2.893e-07 -6.475 -6.539 -0.063 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Ca 1.121e-02 Ca+2 7.263e-03 3.693e-03 -2.139 -2.433 -0.294 CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 @@ -4039,10 +4039,10 @@ S(6) 1.121e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.87 -4.87 CaSO4 + 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 - H2O(g) -0.42 0.00 0.42 H2O + H2O(g) -0.42 -0.00 0.42 H2O H2S(g) -94.11 -95.58 -1.47 H2S O2(g) -12.02 -15.11 -3.10 O2 Sulfur -70.96 -67.06 3.90 S @@ -4058,7 +4058,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Anhydrite 0.00 -4.89 -4.89 1.000e+00 1.989e+00 9.887e-01 +Anhydrite -0.00 -4.89 -4.89 1.000e+00 1.989e+00 9.887e-01 Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ @@ -4082,7 +4082,7 @@ Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 75.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 Total O = 5.755156e+01 @@ -4094,7 +4094,7 @@ Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 OH- 7.935e-07 6.609e-07 -6.100 -6.180 -0.079 H+ 3.412e-07 2.952e-07 -6.467 -6.530 -0.063 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Ca 1.094e-02 Ca+2 7.104e-03 3.627e-03 -2.149 -2.440 -0.292 CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 @@ -4118,10 +4118,10 @@ S(6) 1.094e-02 Phase SI log IAP log KT - Anhydrite 0.00 -4.89 -4.89 CaSO4 + Anhydrite -0.00 -4.89 -4.89 CaSO4 Gypsum -0.17 -4.89 -4.72 CaSO4:2H2O H2(g) -28.39 -31.73 -3.34 H2 - H2O(g) -0.40 0.00 0.40 H2O + H2O(g) -0.40 -0.00 0.40 H2O H2S(g) -93.72 -95.20 -1.48 H2S O2(g) -12.01 -15.11 -3.10 O2 Sulfur -70.69 -66.81 3.88 S diff --git a/ex2.sel b/ex2.sel index 3c69c5cc..cc30c427 100644 --- a/ex2.sel +++ b/ex2.sel @@ -4,35 +4,35 @@ 1 react 1 -99 0 2 7.05329 10.6161 26.000 -0.2157 0.0000 1 react 1 -99 0 3 7.03993 10.548 27.000 -0.2115 0.0000 1 react 1 -99 0 4 7.02667 10.4789 28.000 -0.2071 0.0000 - 1 react 1 -99 0 5 7.01353 10.4119 29.000 -0.2025 0.0000 + 1 react 1 -99 0 5 7.01353 10.4119 29.000 -0.2025 -0.0000 1 react 1 -99 0 6 7.00051 10.353 30.000 -0.1977 0.0000 - 1 react 1 -99 0 7 6.9876 10.2778 31.000 -0.1928 0.0000 + 1 react 1 -99 0 7 6.9876 10.2778 31.000 -0.1928 -0.0000 1 react 1 -99 0 8 6.97482 10.2098 32.000 -0.1877 0.0000 1 react 1 -99 0 9 6.96217 10.1501 33.000 -0.1824 0.0000 1 react 1 -99 0 10 6.94965 10.0803 34.000 -0.1769 0.0000 - 1 react 1 -99 0 11 6.93726 10.013 35.000 -0.1713 0.0000 + 1 react 1 -99 0 11 6.93726 10.013 35.000 -0.1713 -0.0000 1 react 1 -99 0 12 6.925 9.94574 36.000 -0.1655 0.0000 1 react 1 -99 0 13 6.91288 9.88502 37.000 -0.1595 0.0000 1 react 1 -99 0 14 6.90089 9.81698 38.000 -0.1533 0.0000 1 react 1 -99 0 15 6.88905 9.75472 39.000 -0.1470 0.0000 1 react 1 -99 0 16 6.87734 9.69151 40.000 -0.1406 0.0000 1 react 1 -99 0 17 6.86578 9.62997 41.000 -0.1340 0.0000 - 1 react 1 -99 0 18 6.85435 9.56564 42.000 -0.1272 0.0000 + 1 react 1 -99 0 18 6.85435 9.56564 42.000 -0.1272 -0.0000 1 react 1 -99 0 19 6.84307 9.50367 43.000 -0.1203 0.0000 1 react 1 -99 0 20 6.83193 9.44136 44.000 -0.1132 0.0000 1 react 1 -99 0 21 6.82093 9.37851 45.000 -0.1060 0.0000 1 react 1 -99 0 22 6.81008 9.31621 46.000 -0.0986 0.0000 - 1 react 1 -99 0 23 6.79936 9.25607 47.000 -0.0911 0.0000 + 1 react 1 -99 0 23 6.79936 9.25607 47.000 -0.0911 -0.0000 1 react 1 -99 0 24 6.78879 9.19395 48.000 -0.0835 0.0000 1 react 1 -99 0 25 6.77836 9.133 49.000 -0.0757 0.0000 - 1 react 1 -99 0 26 6.76807 9.07066 50.000 -0.0678 0.0000 + 1 react 1 -99 0 26 6.76807 9.07066 50.000 -0.0678 -0.0000 1 react 1 -99 0 27 6.75793 9.01255 51.000 -0.0597 0.0000 1 react 1 -99 0 28 6.74792 8.95398 52.000 -0.0515 0.0000 1 react 1 -99 0 29 6.73806 8.89129 53.000 -0.0432 0.0000 1 react 1 -99 0 30 6.72833 8.83472 54.000 -0.0347 0.0000 1 react 1 -99 0 31 6.71874 8.77291 55.000 -0.0261 0.0000 1 react 1 -99 0 32 6.7093 8.71742 56.000 -0.0174 0.0000 - 1 react 1 -99 0 33 6.69999 8.6558 57.000 -0.0085 0.0000 + 1 react 1 -99 0 33 6.69999 8.6558 57.000 -0.0085 -0.0000 1 react 1 -99 0 34 6.69076 8.63795 58.000 0.0000 -0.0004 1 react 1 -99 0 35 6.68054 8.53296 59.000 0.0000 -0.0095 1 react 1 -99 0 36 6.67043 8.47668 60.000 0.0000 -0.0187 diff --git a/ex3.out b/ex3.out index dd383b5c..53fcf428 100644 --- a/ex3.out +++ b/ex3.out @@ -70,8 +70,8 @@ Initial solution 1. Pure water Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.001e-07 -6.999 -6.999 0.000 - H+ 1.001e-07 1.000e-07 -7.000 -7.000 0.000 + OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 @@ -123,7 +123,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 Total CO2 (mol/kg) = 3.622e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110124e+02 Total O = 5.551511e+01 @@ -135,7 +135,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 2.719e-30 CH4 2.719e-30 2.722e-30 -29.566 -29.565 0.000 C(4) 3.622e-03 @@ -163,7 +163,7 @@ O(0) 0.000e+00 CH4(g) -26.71 -29.57 -2.86 CH4 CO2(g) -2.00 -3.47 -1.47 CO2 H2(g) -12.62 -15.77 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -57.94 -60.84 -2.89 O2 ------------------ @@ -459,7 +459,7 @@ Si 2.215e-05 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O H2(g) -11.27 -14.42 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -21.00 -21.99 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl O2(g) -60.65 -63.54 -2.89 O2 @@ -504,8 +504,8 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT 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------------------------------ @@ -610,15 +610,15 @@ 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 + Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -21.30 -24.16 -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) -11.28 -14.43 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -20.41 -21.40 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl O2(g) -60.64 -63.53 -2.89 O2 @@ -662,7 +662,7 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log KT 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------------------------------ @@ -767,7 +767,7 @@ 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 + Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -21.62 -24.48 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 @@ -775,7 +775,7 @@ Si 2.215e-05 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O H2(g) -11.27 -14.42 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -21.18 -22.17 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl O2(g) -60.65 -63.54 -2.89 O2 diff --git a/ex4.out b/ex4.out index b87171ba..cd38ce2b 100644 --- a/ex4.out +++ b/ex4.out @@ -95,7 +95,7 @@ Initial solution 1. Precipitation from Central Oklahoma H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 OH- 3.200e-10 3.166e-10 -9.495 -9.500 -0.005 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C(4) 1.092e-05 CO2 1.077e-05 1.077e-05 -4.968 -4.968 0.000 HCO3- 1.531e-07 1.514e-07 -6.815 -6.820 -0.005 @@ -162,7 +162,7 @@ S(6) 1.353e-05 Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2 Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O H2(g) -17.00 -20.15 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -11.98 -10.40 1.58 NaCl NH3(g) -11.35 -9.58 1.77 NH3 O2(g) -49.19 -52.08 -2.89 O2 @@ -228,7 +228,7 @@ Reaction 1. Irreversible reaction defined in simulation 1. H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018 OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 C(4) 2.183e-04 @@ -306,7 +306,7 @@ S(6) 2.706e-04 Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O H2(g) -39.36 -42.51 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -125.81 -126.81 -1.00 H2S Halite -9.41 -7.83 1.58 NaCl N2(g) -0.36 -3.62 -3.26 N2 @@ -383,7 +383,7 @@ Mixture 1. H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018 OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 C(4) 2.183e-04 @@ -461,7 +461,7 @@ S(6) 2.706e-04 Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O H2(g) -39.36 -42.51 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -125.81 -126.81 -1.00 H2S Halite -9.41 -7.83 1.58 NaCl N2(g) -0.36 -3.62 -3.26 N2 diff --git a/ex5.out b/ex5.out index 49ab3c15..c28b2e13 100644 --- a/ex5.out +++ b/ex5.out @@ -81,8 +81,8 @@ Initial solution 1. PURE WATER Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.001e-07 -6.999 -6.999 0.000 - H+ 1.001e-07 1.000e-07 -7.000 -7.000 0.000 + OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 @@ -128,11 +128,11 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04 +Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-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------------------------------ @@ -156,7 +156,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 Total CO2 (mol/kg) = 9.803e-04 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+02 Total O = 5.550867e+01 @@ -168,7 +168,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 OH- 1.987e-06 1.903e-06 -5.702 -5.720 -0.019 H+ 5.476e-09 5.260e-09 -8.262 -8.279 -0.018 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 C(-4) 5.403e-08 CH4 5.403e-08 5.405e-08 -7.267 -7.267 0.000 C(4) 9.803e-04 @@ -233,21 +233,21 @@ S(6) 6.057e-08 Anhydrite -6.35 -10.71 -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) -4.41 -7.27 -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 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 + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -8.98 -9.98 -1.00 H2S Hematite 2.01 -2.00 -4.01 Fe2O3 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 @@ -278,11 +278,11 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-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------------------------------ @@ -308,7 +308,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Total CO2 (mol/kg) = 7.859e-04 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110122e+02 Total O = 5.551018e+01 @@ -320,7 +320,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 OH- 1.585e-06 1.484e-06 -5.800 -5.829 -0.029 H+ 7.160e-09 6.745e-09 -8.145 -8.171 -0.026 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 2.240e-12 CH4 2.240e-12 2.242e-12 -11.650 -11.649 0.000 C(4) 7.859e-04 @@ -404,7 +404,7 @@ S(6) 5.333e-04 Anhydrite -2.24 -6.60 -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) -8.79 -11.65 -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 @@ -412,14 +412,14 @@ S(6) 5.333e-04 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 + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.25 -10.25 -1.00 H2S Halite -8.24 -6.66 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.41 -9.06 -4.65 FeS Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O 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 @@ -454,7 +454,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-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------------------------------ @@ -480,7 +480,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Total CO2 (mol/kg) = 5.424e-04 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110111e+02 Total O = 5.551757e+01 @@ -492,7 +492,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 OH- 1.077e-06 9.604e-07 -5.968 -6.018 -0.050 H+ 1.149e-08 1.042e-08 -7.940 -7.982 -0.042 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 2.129e-13 CH4 2.129e-13 2.135e-13 -12.672 -12.671 0.001 C(4) 5.424e-04 @@ -584,14 +584,14 @@ S(6) 2.667e-03 Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O H2(g) -8.02 -11.17 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.32 -10.31 -1.00 H2S Halite -6.89 -5.30 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 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 @@ -622,11 +622,11 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -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 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-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------------------------------ @@ -652,7 +652,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Total CO2 (mol/kg) = 4.540e-04 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110098e+02 Total O = 5.552735e+01 @@ -664,7 +664,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 OH- 8.898e-07 7.665e-07 -6.051 -6.115 -0.065 H+ 1.474e-08 1.306e-08 -7.832 -7.884 -0.053 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 C(-4) 7.696e-14 CH4 7.696e-14 7.735e-14 -13.114 -13.112 0.002 C(4) 4.540e-04 @@ -748,22 +748,22 @@ 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 FeS(ppt) -5.41 -9.33 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH + Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O H2(g) -8.13 -11.28 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.34 -10.34 -1.00 H2S Halite -6.32 -4.73 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 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 @@ -794,11 +794,11 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-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 +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 -----------------------------Solution composition------------------------------ @@ -824,7 +824,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 Total CO2 (mol/kg) = 3.526e-04 Temperature (deg C) = 25.000 Electrical balance (eq) = -4.778e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109631e+02 Total O = 5.555309e+01 @@ -920,22 +920,22 @@ S(6) 1.767e-02 Anhydrite -0.22 -4.58 -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) -10.95 -13.81 -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 FeS(ppt) -5.54 -9.46 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + 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 + H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.39 -10.39 -1.00 H2S Halite -5.00 -3.42 1.58 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.81 -9.46 -4.65 FeS Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O O2(g) -66.57 -69.47 -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 -6.96 -2.08 4.88 S diff --git a/ex5.sel b/ex5.sel index a017da32..f94e4f06 100644 --- a/ex5.sel +++ b/ex5.sel @@ -4,4 +4,4 @@ 1 react 1 -99 0 2 8.17103 -4.28707 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2766e-04 1.0000e+01 1.4180e-04 0.0000e+00 0.0000e+00 -2.0202 1 react 1 -99 0 3 7.98207 -3.97043 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9374e-03 1.0002e+01 2.3951e-03 0.0000e+00 0.0000e+00 -1.0629 1 react 1 -99 0 4 7.88418 -3.81741 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5594e-03 1.0005e+01 5.1054e-03 0.0000e+00 0.0000e+00 -0.6499 - 1 react 1 -99 0 5 7.71922 -3.56545 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6841e-02 1.0026e+01 2.6489e-02 9.0018e-03 9.0018e-03 0.0000 + 1 react 1 -99 0 5 7.71922 -3.56545 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6841e-02 1.0026e+01 2.6489e-02 9.0018e-03 9.0018e-03 -0.0000 diff --git a/ex6.out b/ex6.out index 1861d150..5f652cf0 100644 --- a/ex6.out +++ b/ex6.out @@ -78,7 +78,7 @@ Initial solution 1. PURE WATER Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.121e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -88,9 +88,9 @@ Initial solution 1. PURE WATER Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.001e-07 1.001e-07 -7.000 -7.000 0.000 - H+ 1.001e-07 1.001e-07 -7.000 -7.000 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.001e-07 1.001e-07 -7.000 -7.000 -0.000 + H+ 1.001e-07 1.001e-07 -7.000 -7.000 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 H(0) 1.417e-25 H2 7.087e-26 7.087e-26 -25.150 -25.150 0.000 O(0) 0.000e+00 @@ -101,7 +101,7 @@ O(0) 0.000e+00 Phase SI log IAP log KT H2(g) -22.00 -25.15 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -39.19 -42.08 -2.89 O2 ------------------ @@ -170,7 +170,7 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -5.300e-17 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -180,25 +180,25 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.016e-07 1.015e-07 -6.993 -6.993 0.000 - H+ 9.865e-08 9.861e-08 -7.006 -7.006 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.016e-07 1.015e-07 -6.993 -6.993 -0.000 + H+ 9.865e-08 9.861e-08 -7.006 -7.006 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 2.671e-08 - Al(OH)4- 2.455e-08 2.454e-08 -7.610 -7.610 0.000 + Al(OH)4- 2.455e-08 2.454e-08 -7.610 -7.610 -0.000 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 8.597e-10 8.594e-10 -9.066 -9.066 0.000 + Al(OH)2+ 8.597e-10 8.594e-10 -9.066 -9.066 -0.000 AlOH+2 1.083e-11 1.081e-11 -10.965 -10.966 -0.001 Al+3 1.077e-13 1.073e-13 -12.968 -12.969 -0.002 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -40.099 -40.099 0.000 K 2.671e-08 - K+ 2.671e-08 2.670e-08 -7.573 -7.574 0.000 + K+ 2.671e-08 2.670e-08 -7.573 -7.574 -0.000 KOH 9.388e-16 9.388e-16 -15.027 -15.027 0.000 O(0) 1.314e-12 O2 6.572e-13 6.572e-13 -12.182 -12.182 0.000 Si 8.013e-08 H4SiO4 8.001e-08 8.001e-08 -7.097 -7.097 0.000 - H3SiO4- 1.197e-10 1.196e-10 -9.922 -9.922 0.000 + H3SiO4- 1.197e-10 1.196e-10 -9.922 -9.922 -0.000 H2SiO4-2 8.267e-17 8.253e-17 -16.083 -16.083 -0.001 ------------------------------Saturation indices------------------------------- @@ -209,7 +209,7 @@ Si 8.013e-08 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -255,10 +255,10 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT 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------------------------------ @@ -283,7 +283,7 @@ Kaolinite 0.00 5.71 5.71 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.876e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -295,7 +295,7 @@ Kaolinite 0.00 5.71 5.71 OH- 1.636e-06 1.633e-06 -5.786 -5.787 -0.001 H+ 6.141e-09 6.131e-09 -8.212 -8.212 -0.001 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 3.968e-07 Al(OH)4- 3.955e-07 3.948e-07 -6.403 -6.404 -0.001 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 @@ -320,12 +320,12 @@ 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 + Gibbsite -0.00 8.05 8.05 Al(OH)3 H2(g) -36.21 -39.36 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -10.76 -13.65 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -408,7 +408,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 OH- 1.293e-05 1.286e-05 -4.888 -4.891 -0.002 H+ 7.822e-10 7.782e-10 -9.107 -9.109 -0.002 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 5.851e-07 Al(OH)4- 5.849e-07 5.818e-07 -6.233 -6.235 -0.002 Al(OH)3 2.402e-10 2.402e-10 -9.619 -9.619 0.000 @@ -435,7 +435,7 @@ Si 4.062e-05 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -509,7 +509,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -2.515e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -521,7 +521,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 OH- 2.486e-05 2.453e-05 -4.605 -4.610 -0.006 H+ 4.133e-10 4.080e-10 -9.384 -9.389 -0.006 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 5.990e-08 Al(OH)4- 5.988e-08 5.911e-08 -7.223 -7.228 -0.006 Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 @@ -545,10 +545,10 @@ Si 3.818e-04 Phase SI log IAP log KT Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony 0.00 -3.55 -3.55 SiO2 + 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -592,9 +592,9 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT 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------------------------------ @@ -618,7 +618,7 @@ Kaolinite 0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.000e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -630,7 +630,7 @@ Kaolinite 0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 OH- 2.267e-06 2.262e-06 -5.645 -5.646 -0.001 H+ 4.435e-09 4.426e-09 -8.353 -8.354 -0.001 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 5.493e-07 Al(OH)4- 5.480e-07 5.469e-07 -6.261 -6.262 -0.001 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 @@ -655,12 +655,12 @@ 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 + Gibbsite -0.00 8.05 8.05 Al(OH)3 H2(g) -36.28 -39.43 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -10.63 -13.52 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -701,8 +701,8 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -K-mica 0.00 12.97 12.97 1.000e+00 1.000e+00 1.079e-05 -Kaolinite 0.00 5.71 5.71 +K-mica -0.00 12.97 12.97 1.000e+00 1.000e+00 1.079e-05 +Kaolinite -0.00 5.71 5.71 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.268e-05 -----------------------------Solution composition------------------------------ @@ -727,7 +727,7 @@ Kaolinite 0.00 5.71 5.71 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.139e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 Total O = 5.550635e+01 @@ -739,7 +739,7 @@ Kaolinite 0.00 5.71 5.71 OH- 1.183e-05 1.176e-05 -4.927 -4.930 -0.002 H+ 8.558e-10 8.512e-10 -9.068 -9.070 -0.002 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 3.263e-07 Al(OH)4- 3.262e-07 3.244e-07 -6.487 -6.489 -0.002 Al(OH)3 1.465e-10 1.465e-10 -9.834 -9.834 0.000 @@ -766,10 +766,10 @@ Si 6.569e-05 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 + 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 Quartz -0.27 -4.25 -3.98 SiO2 SiO2(a) -1.54 -4.25 -2.71 SiO2 @@ -858,7 +858,7 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -2.760e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -868,25 +868,25 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.077e-07 1.076e-07 -6.968 -6.968 0.000 - H+ 9.306e-08 9.302e-08 -7.031 -7.031 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.077e-07 1.076e-07 -6.968 -6.968 -0.000 + H+ 9.306e-08 9.302e-08 -7.031 -7.031 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 2.813e-08 - Al(OH)4- 2.603e-08 2.602e-08 -7.585 -7.585 0.000 + Al(OH)4- 2.603e-08 2.602e-08 -7.585 -7.585 -0.000 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 8.110e-10 8.107e-10 -9.091 -9.091 0.000 + Al(OH)2+ 8.110e-10 8.107e-10 -9.091 -9.091 -0.000 AlOH+2 9.638e-12 9.621e-12 -11.016 -11.017 -0.001 Al+3 9.044e-14 9.009e-14 -13.044 -13.045 -0.002 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -40.127 -40.127 0.000 K 4.000e-08 - K+ 4.000e-08 3.998e-08 -7.398 -7.398 0.000 + K+ 4.000e-08 3.998e-08 -7.398 -7.398 -0.000 KOH 1.490e-15 1.490e-15 -14.827 -14.827 0.000 O(0) 1.494e-12 O2 7.470e-13 7.470e-13 -12.127 -12.127 0.000 Si 1.200e-07 H4SiO4 1.198e-07 1.198e-07 -6.922 -6.922 0.000 - H3SiO4- 1.900e-10 1.899e-10 -9.721 -9.721 0.000 + H3SiO4- 1.900e-10 1.899e-10 -9.721 -9.721 -0.000 H2SiO4-2 1.391e-16 1.389e-16 -15.857 -15.857 -0.001 ------------------------------Saturation indices------------------------------- @@ -897,7 +897,7 @@ Si 1.200e-07 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -959,7 +959,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.120e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -969,25 +969,25 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.278e-07 1.277e-07 -6.894 -6.894 0.000 - H+ 7.842e-08 7.838e-08 -7.106 -7.106 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.278e-07 1.277e-07 -6.894 -6.894 -0.000 + H+ 7.842e-08 7.838e-08 -7.106 -7.106 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 3.287e-08 - Al(OH)4- 3.089e-08 3.088e-08 -7.510 -7.510 0.000 + Al(OH)4- 3.089e-08 3.088e-08 -7.510 -7.510 -0.000 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 6.834e-10 6.831e-10 -9.165 -9.166 0.000 + Al(OH)2+ 6.834e-10 6.831e-10 -9.165 -9.166 -0.000 AlOH+2 6.845e-12 6.832e-12 -11.165 -11.165 -0.001 Al+3 5.414e-14 5.391e-14 -13.267 -13.268 -0.002 H(0) 2.308e-40 H2 1.154e-40 1.154e-40 -39.938 -39.938 0.000 K 8.000e-08 - K+ 8.000e-08 7.996e-08 -7.097 -7.097 0.000 + K+ 8.000e-08 7.996e-08 -7.097 -7.097 -0.000 KOH 3.537e-15 3.537e-15 -14.451 -14.451 0.000 O(0) 6.262e-13 O2 3.131e-13 3.131e-13 -12.504 -12.504 0.000 Si 2.400e-07 H4SiO4 2.395e-07 2.395e-07 -6.621 -6.621 0.000 - H3SiO4- 4.508e-10 4.506e-10 -9.346 -9.346 0.000 + H3SiO4- 4.508e-10 4.506e-10 -9.346 -9.346 -0.000 H2SiO4-2 3.918e-16 3.911e-16 -15.407 -15.408 -0.001 ------------------------------Saturation indices------------------------------- @@ -998,7 +998,7 @@ Si 2.400e-07 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1033,7 +1033,7 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.160e-07 1.160e-07 +Gibbsite -0.00 8.05 8.05 0.000e+00 1.160e-07 1.160e-07 K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00 K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 @@ -1060,7 +1060,7 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.322e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1070,25 +1070,25 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.745e-07 1.744e-07 -6.758 -6.758 0.000 - H+ 5.743e-08 5.740e-08 -7.241 -7.241 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.745e-07 1.744e-07 -6.758 -6.758 -0.000 + H+ 5.743e-08 5.740e-08 -7.241 -7.241 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 4.398e-08 - Al(OH)4- 4.219e-08 4.217e-08 -7.375 -7.375 0.000 + Al(OH)4- 4.219e-08 4.217e-08 -7.375 -7.375 -0.000 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 5.005e-10 5.002e-10 -9.301 -9.301 0.000 + Al(OH)2+ 5.005e-10 5.002e-10 -9.301 -9.301 -0.000 AlOH+2 3.671e-12 3.663e-12 -11.435 -11.436 -0.001 Al+3 2.127e-14 2.117e-14 -13.672 -13.674 -0.002 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -40.113 -40.113 0.000 K 1.600e-07 - K+ 1.600e-07 1.599e-07 -6.796 -6.796 0.000 + K+ 1.600e-07 1.599e-07 -6.796 -6.796 -0.000 KOH 9.661e-15 9.661e-15 -14.015 -14.015 0.000 O(0) 1.405e-12 O2 7.025e-13 7.025e-13 -12.153 -12.153 0.000 Si 4.800e-07 H4SiO4 4.788e-07 4.788e-07 -6.320 -6.320 0.000 - H3SiO4- 1.231e-09 1.230e-09 -8.910 -8.910 0.000 + H3SiO4- 1.231e-09 1.230e-09 -8.910 -8.910 -0.000 H2SiO4-2 1.461e-15 1.458e-15 -14.835 -14.836 -0.001 ------------------------------Saturation indices------------------------------- @@ -1097,9 +1097,9 @@ Si 4.800e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.77 -6.32 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 + Gibbsite -0.00 8.05 8.05 Al(OH)3 H2(g) -36.96 -40.11 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1161,7 +1161,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.281e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1171,25 +1171,25 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.832e-07 2.830e-07 -6.548 -6.548 0.000 - H+ 3.539e-08 3.537e-08 -7.451 -7.451 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 2.832e-07 2.830e-07 -6.548 -6.548 -0.000 + H+ 3.539e-08 3.537e-08 -7.451 -7.451 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 7.007e-08 - Al(OH)4- 6.848e-08 6.843e-08 -7.164 -7.165 0.000 + Al(OH)4- 6.848e-08 6.843e-08 -7.164 -7.165 -0.000 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 3.085e-10 3.082e-10 -9.511 -9.511 0.000 + Al(OH)2+ 3.085e-10 3.082e-10 -9.511 -9.511 -0.000 AlOH+2 1.395e-12 1.391e-12 -11.855 -11.857 -0.001 Al+3 4.984e-15 4.953e-15 -14.302 -14.305 -0.003 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -40.429 -40.429 0.000 K 3.200e-07 - K+ 3.200e-07 3.198e-07 -6.495 -6.495 0.000 + K+ 3.200e-07 3.198e-07 -6.495 -6.495 -0.000 KOH 3.135e-14 3.135e-14 -13.504 -13.504 0.000 O(0) 6.000e-12 O2 3.000e-12 3.000e-12 -11.523 -11.523 0.000 Si 9.600e-07 H4SiO4 9.560e-07 9.560e-07 -6.020 -6.020 0.000 - H3SiO4- 3.988e-09 3.986e-09 -8.399 -8.400 0.000 + H3SiO4- 3.988e-09 3.986e-09 -8.399 -8.400 -0.000 H2SiO4-2 7.687e-15 7.665e-15 -14.114 -14.115 -0.001 ------------------------------Saturation indices------------------------------- @@ -1200,7 +1200,7 @@ Si 9.600e-07 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1262,7 +1262,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -5.096e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1272,25 +1272,25 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.193e-07 5.189e-07 -6.285 -6.285 0.000 - H+ 1.931e-08 1.929e-08 -7.714 -7.715 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 5.193e-07 5.189e-07 -6.285 -6.285 -0.000 + H+ 1.931e-08 1.929e-08 -7.714 -7.715 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 1.270e-07 - Al(OH)4- 1.256e-07 1.254e-07 -6.901 -6.902 0.000 + Al(OH)4- 1.256e-07 1.254e-07 -6.901 -6.902 -0.000 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 1.683e-10 1.681e-10 -9.774 -9.774 0.000 + Al(OH)2+ 1.683e-10 1.681e-10 -9.774 -9.774 -0.000 AlOH+2 4.155e-13 4.139e-13 -12.381 -12.383 -0.002 Al+3 8.109e-16 8.040e-16 -15.091 -15.095 -0.004 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -40.567 -40.567 0.000 K 6.400e-07 - K+ 6.400e-07 6.394e-07 -6.194 -6.194 0.000 + K+ 6.400e-07 6.394e-07 -6.194 -6.194 -0.000 KOH 1.149e-13 1.149e-13 -12.940 -12.940 0.000 O(0) 1.135e-11 O2 5.673e-12 5.673e-12 -11.246 -11.246 0.000 Si 1.920e-06 H4SiO4 1.905e-06 1.905e-06 -5.720 -5.720 0.000 - H3SiO4- 1.458e-08 1.456e-08 -7.836 -7.837 0.000 + H3SiO4- 1.458e-08 1.456e-08 -7.836 -7.837 -0.000 H2SiO4-2 5.153e-14 5.134e-14 -13.288 -13.290 -0.002 ------------------------------Saturation indices------------------------------- @@ -1301,7 +1301,7 @@ Si 1.920e-06 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1363,7 +1363,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -2.467e-17 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1375,7 +1375,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 OH- 7.879e-07 7.870e-07 -6.104 -6.104 -0.001 H+ 1.274e-08 1.272e-08 -7.895 -7.896 -0.001 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 1.919e-07 Al(OH)4- 1.905e-07 1.903e-07 -6.720 -6.721 -0.001 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 @@ -1402,7 +1402,7 @@ Si 3.000e-06 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1464,7 +1464,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -4.552e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -1476,7 +1476,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 OH- 1.511e-06 1.508e-06 -5.821 -5.822 -0.001 H+ 6.648e-09 6.637e-09 -8.177 -8.178 -0.001 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 3.666e-07 Al(OH)4- 3.653e-07 3.647e-07 -6.437 -6.438 -0.001 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 @@ -1503,7 +1503,7 @@ Si 6.000e-06 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1577,7 +1577,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 OH- 3.059e-06 3.051e-06 -5.514 -5.516 -0.001 H+ 3.288e-09 3.281e-09 -8.483 -8.484 -0.001 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 5.761e-07 Al(OH)4- 5.751e-07 5.737e-07 -6.240 -6.241 -0.001 Al(OH)3 9.987e-10 9.987e-10 -9.001 -9.001 0.000 @@ -1604,7 +1604,7 @@ Si 8.576e-06 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1642,7 +1642,7 @@ Phase SI log IAP log KT Initial Final Delta Gibbsite -0.38 7.67 8.05 0.000e+00 0 0.000e+00 K-feldspar -3.97 -3.10 0.88 0.000e+00 0 0.000e+00 K-mica -0.73 12.24 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 -----------------------------Solution composition------------------------------ @@ -1666,7 +1666,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.120e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 Total O = 5.550625e+01 @@ -1678,7 +1678,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 OH- 6.035e-06 6.015e-06 -5.219 -5.221 -0.001 H+ 1.670e-09 1.664e-09 -8.777 -8.779 -0.001 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 6.110e-07 Al(OH)4- 6.105e-07 6.084e-07 -6.214 -6.216 -0.001 Al(OH)3 5.373e-10 5.373e-10 -9.270 -9.270 0.000 @@ -1705,10 +1705,10 @@ Si 1.661e-05 Chalcedony -1.27 -4.82 -3.55 SiO2 Gibbsite -0.38 7.67 8.05 Al(OH)3 H2(g) -35.87 -39.02 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -3.97 -3.10 0.88 KAlSi3O8 K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -11.46 -14.35 -2.89 O2 Quartz -0.84 -4.82 -3.98 SiO2 SiO2(a) -2.10 -4.82 -2.71 SiO2 @@ -1779,7 +1779,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 OH- 1.089e-05 1.084e-05 -4.963 -4.965 -0.002 H+ 9.275e-10 9.232e-10 -9.033 -9.035 -0.002 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 5.987e-07 Al(OH)4- 5.984e-07 5.956e-07 -6.223 -6.225 -0.002 Al(OH)3 2.918e-10 2.918e-10 -9.535 -9.535 0.000 @@ -1806,7 +1806,7 @@ Si 3.260e-05 Chalcedony -1.00 -4.55 -3.55 SiO2 Gibbsite -0.64 7.41 8.05 Al(OH)3 H2(g) -35.67 -38.82 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1844,7 +1844,7 @@ Phase SI log IAP log KT Initial Final Delta Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 K-mica 0.00 12.97 12.97 0.000e+00 1.020e-05 1.020e-05 -Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 +Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 -----------------------------Solution composition------------------------------ @@ -1880,7 +1880,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 OH- 1.188e-05 1.182e-05 -4.925 -4.928 -0.002 H+ 8.519e-10 8.473e-10 -9.070 -9.072 -0.002 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 3.349e-07 Al(OH)4- 3.348e-07 3.330e-07 -6.475 -6.478 -0.002 Al(OH)3 1.497e-10 1.497e-10 -9.825 -9.825 0.000 @@ -1907,10 +1907,10 @@ Si 6.434e-05 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -9.70 -12.59 -2.89 O2 Quartz -0.28 -4.26 -3.98 SiO2 SiO2(a) -1.55 -4.26 -2.71 SiO2 @@ -1969,7 +1969,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.256e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110124e+02 Total O = 5.550647e+01 @@ -1981,7 +1981,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 OH- 1.694e-05 1.681e-05 -4.771 -4.774 -0.003 H+ 5.999e-10 5.954e-10 -9.222 -9.225 -0.003 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 1.812e-07 Al(OH)4- 1.812e-07 1.798e-07 -6.742 -6.745 -0.003 Al(OH)3 5.680e-11 5.680e-11 -10.246 -10.246 0.000 @@ -2008,7 +2008,7 @@ Si 1.282e-04 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -2070,7 +2070,7 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.173e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+02 Total O = 5.550662e+01 @@ -2082,7 +2082,7 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 OH- 2.038e-05 2.019e-05 -4.691 -4.695 -0.004 H+ 5.006e-10 4.959e-10 -9.301 -9.305 -0.004 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 1.179e-07 Al(OH)4- 1.179e-07 1.167e-07 -6.929 -6.933 -0.004 Al(OH)3 3.072e-11 3.072e-11 -10.513 -10.513 0.000 @@ -2109,7 +2109,7 @@ Si 2.001e-04 Chalcedony -0.26 -3.81 -3.55 SiO2 Gibbsite -1.62 6.43 8.05 Al(OH)3 H2(g) -35.75 -38.90 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -0.76 0.11 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 @@ -2171,7 +2171,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.599e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -2183,7 +2183,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 OH- 2.486e-05 2.453e-05 -4.605 -4.610 -0.006 H+ 4.133e-10 4.080e-10 -9.384 -9.389 -0.006 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 5.990e-08 Al(OH)4- 5.988e-08 5.911e-08 -7.223 -7.228 -0.006 Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 @@ -2207,10 +2207,10 @@ Si 3.818e-04 Phase SI log IAP log KT Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony 0.00 -3.55 -3.55 SiO2 + Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 H2(g) -36.60 -39.75 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -2353,25 +2353,25 @@ Initial solution 1. Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.001e-07 1.001e-07 -6.999 -7.000 0.000 - H+ 1.000e-07 1.000e-07 -7.000 -7.000 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.001e-07 1.001e-07 -6.999 -7.000 -0.000 + H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 1.000e-13 - Al(OH)4- 9.178e-14 9.175e-14 -13.037 -13.037 0.000 + Al(OH)4- 9.178e-14 9.175e-14 -13.037 -13.037 -0.000 Al(OH)3 4.868e-15 4.868e-15 -14.313 -14.313 0.000 - Al(OH)2+ 3.305e-15 3.304e-15 -14.481 -14.481 0.000 + Al(OH)2+ 3.305e-15 3.304e-15 -14.481 -14.481 -0.000 AlOH+2 4.222e-17 4.215e-17 -16.375 -16.375 -0.001 Al+3 4.258e-19 4.244e-19 -18.371 -18.372 -0.001 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 K 1.000e-13 - K+ 1.000e-13 9.996e-14 -13.000 -13.000 0.000 + K+ 1.000e-13 9.996e-14 -13.000 -13.000 -0.000 KOH 3.466e-21 3.466e-21 -20.460 -20.460 0.000 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 Si 3.000e-13 H4SiO4 2.996e-13 2.996e-13 -12.524 -12.524 0.000 - H3SiO4- 4.419e-16 4.417e-16 -15.355 -15.355 0.000 + H3SiO4- 4.419e-16 4.417e-16 -15.355 -15.355 -0.000 H2SiO4-2 3.009e-22 3.005e-22 -21.522 -21.522 -0.001 ------------------------------Saturation indices------------------------------- @@ -2382,7 +2382,7 @@ Si 3.000e-13 Chalcedony -8.97 -12.52 -3.55 SiO2 Gibbsite -5.42 2.63 8.05 Al(OH)3 H2(g) -22.00 -25.15 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -41.82 -40.94 0.88 KAlSi3O8 K-mica -48.66 -35.69 12.97 KAl3Si3O10(OH)2 Kaolinite -25.50 -19.79 5.71 Al2Si2O5(OH)4 @@ -2455,25 +2455,25 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.002e-07 -6.999 -6.999 0.000 - H+ 9.997e-08 9.993e-08 -7.000 -7.000 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.002e-07 1.002e-07 -6.999 -6.999 -0.000 + H+ 9.997e-08 9.993e-08 -7.000 -7.000 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 1.266e-09 - Al(OH)4- 1.162e-09 1.161e-09 -8.935 -8.935 0.000 + Al(OH)4- 1.162e-09 1.161e-09 -8.935 -8.935 -0.000 Al(OH)3 6.157e-11 6.157e-11 -10.211 -10.211 0.000 - Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 0.000 + Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 -0.000 AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 Al+3 5.375e-15 5.356e-15 -14.270 -14.271 -0.001 H(0) 1.016e-39 H2 5.080e-40 5.080e-40 -39.294 -39.294 0.000 K 1.266e-09 - K+ 1.266e-09 1.265e-09 -8.898 -8.898 0.000 + K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 KOH 4.390e-17 4.390e-17 -16.358 -16.358 0.000 O(0) 3.230e-14 O2 1.615e-14 1.615e-14 -13.792 -13.792 0.000 Si 3.797e-09 H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 - H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 0.000 + H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 -0.000 H2SiO4-2 3.814e-18 3.808e-18 -17.419 -17.419 -0.001 ------------------------------Saturation indices------------------------------- @@ -2484,7 +2484,7 @@ Si 3.797e-09 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -2553,25 +2553,25 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.009e-07 1.009e-07 -6.996 -6.996 0.000 - H+ 9.928e-08 9.924e-08 -7.003 -7.003 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.009e-07 1.009e-07 -6.996 -6.996 -0.000 + H+ 9.928e-08 9.924e-08 -7.003 -7.003 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 1.392e-08 - Al(OH)4- 1.279e-08 1.278e-08 -7.893 -7.893 0.000 + Al(OH)4- 1.279e-08 1.278e-08 -7.893 -7.893 -0.000 Al(OH)3 6.731e-10 6.731e-10 -9.172 -9.172 0.000 - Al(OH)2+ 4.535e-10 4.533e-10 -9.343 -9.344 0.000 + Al(OH)2+ 4.535e-10 4.533e-10 -9.343 -9.344 -0.000 AlOH+2 5.749e-12 5.740e-12 -11.240 -11.241 -0.001 Al+3 5.755e-14 5.734e-14 -13.240 -13.242 -0.002 H(0) 9.530e-40 H2 4.765e-40 4.765e-40 -39.322 -39.322 0.000 K 1.392e-08 - K+ 1.392e-08 1.392e-08 -7.856 -7.856 0.000 + K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 KOH 4.862e-16 4.862e-16 -15.313 -15.313 0.000 O(0) 3.672e-14 O2 1.836e-14 1.836e-14 -13.736 -13.736 0.000 Si 4.176e-08 H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 - H3SiO4- 6.199e-11 6.196e-11 -10.208 -10.208 0.000 + H3SiO4- 6.199e-11 6.196e-11 -10.208 -10.208 -0.000 H2SiO4-2 4.254e-17 4.247e-17 -16.371 -16.372 -0.001 ------------------------------Saturation indices------------------------------- @@ -2582,7 +2582,7 @@ Si 4.176e-08 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 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -2616,7 +2616,7 @@ A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 Moles in assemblage Phase SI log IAP log KT Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 9.936e-08 9.936e-08 +Gibbsite -0.00 8.05 8.05 0.000e+00 9.936e-08 9.936e-08 K-mica -7.59 5.38 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 @@ -2652,25 +2652,25 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.625e-07 1.624e-07 -6.789 -6.789 0.000 - H+ 6.167e-08 6.164e-08 -7.210 -7.210 0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + OH- 1.625e-07 1.624e-07 -6.789 -6.789 -0.000 + H+ 6.167e-08 6.164e-08 -7.210 -7.210 -0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 4.111e-08 - Al(OH)4- 3.929e-08 3.927e-08 -7.406 -7.406 0.000 + Al(OH)4- 3.929e-08 3.927e-08 -7.406 -7.406 -0.000 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 5.374e-10 5.372e-10 -9.270 -9.270 0.000 + Al(OH)2+ 5.374e-10 5.372e-10 -9.270 -9.270 -0.000 AlOH+2 4.233e-12 4.224e-12 -11.373 -11.374 -0.001 Al+3 2.634e-14 2.621e-14 -13.579 -13.582 -0.002 H(0) 1.100e-39 H2 5.498e-40 5.498e-40 -39.260 -39.260 0.000 K 1.405e-07 - K+ 1.405e-07 1.404e-07 -6.852 -6.853 0.000 + K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 KOH 7.899e-15 7.899e-15 -14.102 -14.102 0.000 O(0) 2.758e-14 O2 1.379e-14 1.379e-14 -13.860 -13.860 0.000 Si 4.214e-07 H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 - H3SiO4- 1.006e-09 1.006e-09 -8.997 -8.997 0.000 + H3SiO4- 1.006e-09 1.006e-09 -8.997 -8.997 -0.000 H2SiO4-2 1.112e-15 1.110e-15 -14.954 -14.955 -0.001 ------------------------------Saturation indices------------------------------- @@ -2679,9 +2679,9 @@ Si 4.214e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.82 -6.38 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 + Gibbsite -0.00 8.05 8.05 Al(OH)3 H2(g) -36.11 -39.26 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -2715,7 +2715,7 @@ A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 Moles in assemblage Phase SI log IAP log KT 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 @@ -2741,7 +2741,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2753,7 +2753,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 OH- 1.086e-06 1.085e-06 -5.964 -5.965 -0.001 H+ 9.240e-09 9.228e-09 -8.034 -8.035 -0.001 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 2.640e-07 Al(OH)4- 2.626e-07 2.623e-07 -6.581 -6.581 -0.001 Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 @@ -2778,9 +2778,9 @@ 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 + Gibbsite -0.00 8.05 8.05 Al(OH)3 H2(g) -36.25 -39.40 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -2818,7 +2818,7 @@ Phase SI log IAP log KT Initial Final Delta Gibbsite -0.59 7.45 8.05 1.142e-06 0 -1.142e-06 K-mica -0.27 12.70 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 -----------------------------Solution composition------------------------------ @@ -2842,7 +2842,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.082e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 468 Total H = 1.110124e+02 Total O = 5.550627e+01 @@ -2854,7 +2854,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 OH- 9.825e-06 9.782e-06 -5.008 -5.010 -0.002 H+ 1.028e-09 1.023e-09 -8.988 -8.990 -0.002 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 6.045e-07 Al(OH)4- 6.042e-07 6.015e-07 -6.219 -6.221 -0.002 Al(OH)3 3.266e-10 3.266e-10 -9.486 -9.486 0.000 @@ -2881,10 +2881,10 @@ Si 2.872e-05 Chalcedony -1.05 -4.60 -3.55 SiO2 Gibbsite -0.59 7.45 8.05 Al(OH)3 H2(g) -36.34 -39.49 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -10.51 -13.40 -2.89 O2 Quartz -0.62 -4.60 -3.98 SiO2 SiO2(a) -1.89 -4.60 -2.71 SiO2 @@ -2920,7 +2920,7 @@ E: Kaolinite -> K-mica 2.5972e+06 3.2791e-05 4.4103e+00 -4.2509e+00 Phase SI log IAP log KT Initial Final Delta Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 +K-mica -0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 -----------------------------Solution composition------------------------------ @@ -2945,7 +2945,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.113e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3199 Total H = 1.110123e+02 Total O = 5.550672e+01 @@ -2957,7 +2957,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 OH- 2.211e-05 2.187e-05 -4.655 -4.660 -0.005 H+ 4.625e-10 4.577e-10 -9.335 -9.339 -0.005 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 9.274e-08 Al(OH)4- 9.272e-08 9.174e-08 -7.033 -7.037 -0.005 Al(OH)3 2.228e-11 2.228e-11 -10.652 -10.652 0.000 @@ -2984,9 +2984,9 @@ Si 2.533e-04 Chalcedony -0.17 -3.72 -3.55 SiO2 Gibbsite -1.76 6.29 8.05 Al(OH)3 H2(g) -36.41 -39.56 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 O2(g) -10.36 -13.25 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 @@ -3024,7 +3024,7 @@ F: K-mica -> K-feldspar 4.7840e+07 1.9072e-04 5.4879e+00 -3.5540e+00 Phase SI log IAP log KT Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 4.218e-05 6.361e-05 2.143e-05 +K-mica -0.00 12.97 12.97 4.218e-05 6.361e-05 2.143e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -3049,7 +3049,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.114e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1880 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -3061,7 +3061,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 OH- 2.486e-05 2.453e-05 -4.605 -4.610 -0.006 H+ 4.133e-10 4.080e-10 -9.384 -9.389 -0.006 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 Al 5.990e-08 Al(OH)4- 5.988e-08 5.911e-08 -7.223 -7.228 -0.006 Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 @@ -3085,12 +3085,12 @@ Si 3.818e-04 Phase SI log IAP log KT Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony 0.00 -3.55 -3.55 SiO2 + Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 H2(g) -37.10 -40.25 -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 + 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) -8.99 -11.89 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 diff --git a/ex6A-B.sel b/ex6A-B.sel index 73d90afa..b9f7bb49 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 + 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 + 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 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 - 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 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 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 8.91248 -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 5d81421d..c68e6489 100644 --- a/ex7.out +++ b/ex7.out @@ -78,8 +78,8 @@ Initial solution 1. Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.001e-07 -6.999 -6.999 0.000 - H+ 1.001e-07 1.000e-07 -7.000 -7.000 0.000 + OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 @@ -131,7 +131,7 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 Total CO2 (mol/kg) = 6.071e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110124e+02 Total O = 5.552086e+01 @@ -143,7 +143,7 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 8.781e-30 CH4 8.781e-30 8.796e-30 -29.056 -29.056 0.001 C(4) 6.071e-03 @@ -171,7 +171,7 @@ O(0) 0.000e+00 CH4(g) -26.20 -29.06 -2.86 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 H2(g) -12.62 -15.77 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -57.95 -60.84 -2.89 O2 ------------------ @@ -241,7 +241,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Total CO2 (mol/kg) = 6.571e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110146e+02 Total O = 5.552186e+01 @@ -253,7 +253,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. H+ 1.597e-07 1.474e-07 -6.797 -6.831 -0.035 OH- 7.440e-08 6.789e-08 -7.128 -7.168 -0.040 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 5.001e-04 CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 C(4) 6.571e-03 @@ -290,7 +290,7 @@ O(0) 0.000e+00 CH4(g) -0.44 -3.30 -2.86 CH4 CO2(g) -1.35 -2.82 -1.47 CO2 H2(g) -6.22 -9.37 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.90 -7.16 -3.26 N2 NH3(g) -8.38 -6.61 1.77 NH3 O2(g) -70.75 -73.65 -2.89 O2 @@ -338,7 +338,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Total CO2 (mol/kg) = 7.071e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.110169e+02 Total O = 5.552286e+01 @@ -350,7 +350,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. H+ 2.026e-07 1.869e-07 -6.693 -6.728 -0.035 OH- 5.871e-08 5.355e-08 -7.231 -7.271 -0.040 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 1.000e-03 CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 C(4) 7.071e-03 @@ -387,7 +387,7 @@ O(0) 0.000e+00 CH4(g) -0.14 -3.00 -2.86 CH4 CO2(g) -1.25 -2.71 -1.47 CO2 H2(g) -6.17 -9.32 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.64 -6.90 -3.26 N2 NH3(g) -8.18 -6.41 1.77 NH3 O2(g) -70.85 -73.74 -2.89 O2 @@ -450,7 +450,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13 Total CO2 (mol/kg) = 7.565e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110187e+02 Total O = 5.552385e+01 @@ -462,7 +462,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13 H+ 2.438e-07 2.249e-07 -6.613 -6.648 -0.035 OH- 4.882e-08 4.451e-08 -7.311 -7.352 -0.040 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 1.420e-03 CH4 1.420e-03 1.422e-03 -2.848 -2.847 0.001 C(4) 7.565e-03 @@ -499,7 +499,7 @@ O(0) 0.000e+00 CH4(g) 0.01 -2.85 -2.86 CH4 CO2(g) -1.16 -2.63 -1.47 CO2 H2(g) -6.15 -9.30 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.50 -6.76 -3.26 N2 NH3(g) -8.09 -6.32 1.77 NH3 O2(g) -70.88 -73.77 -2.89 O2 @@ -562,7 +562,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12 Total CO2 (mol/kg) = 8.023e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.110189e+02 Total O = 5.552477e+01 @@ -574,7 +574,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12 H+ 2.803e-07 2.585e-07 -6.552 -6.588 -0.035 OH- 4.248e-08 3.872e-08 -7.372 -7.412 -0.040 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 1.404e-03 CH4 1.404e-03 1.406e-03 -2.853 -2.852 0.001 C(4) 8.023e-03 @@ -611,7 +611,7 @@ O(0) 0.000e+00 CH4(g) 0.01 -2.85 -2.86 CH4 CO2(g) -1.09 -2.56 -1.47 CO2 H2(g) -6.17 -9.32 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.32 -6.58 -3.26 N2 NH3(g) -8.02 -6.25 1.77 NH3 O2(g) -70.85 -73.74 -2.89 O2 @@ -674,7 +674,7 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11 Total CO2 (mol/kg) = 9.733e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110195e+02 Total O = 5.552819e+01 @@ -686,7 +686,7 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11 H+ 4.068e-07 3.747e-07 -6.391 -6.426 -0.036 OH- 2.935e-08 2.671e-08 -7.532 -7.573 -0.041 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 1.344e-03 CH4 1.344e-03 1.347e-03 -2.871 -2.871 0.001 C(4) 9.733e-03 @@ -723,7 +723,7 @@ O(0) 0.000e+00 CH4(g) -0.01 -2.87 -2.86 CH4 CO2(g) -0.91 -2.38 -1.47 CO2 H2(g) -6.22 -9.37 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.90 -6.16 -3.26 N2 NH3(g) -7.89 -6.12 1.77 NH3 O2(g) -70.75 -73.64 -2.89 O2 @@ -786,7 +786,7 @@ NH3(g) -7.76 1.735e-08 0.000e+00 1.300e-10 1.300e-10 Total CO2 (mol/kg) = 1.261e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110207e+02 Total O = 5.553398e+01 @@ -798,7 +798,7 @@ NH3(g) -7.76 1.735e-08 0.000e+00 1.300e-10 1.300e-10 H+ 5.850e-07 5.377e-07 -6.233 -6.269 -0.037 OH- 2.050e-08 1.861e-08 -7.688 -7.730 -0.042 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 C(-4) 1.246e-03 CH4 1.246e-03 1.248e-03 -2.905 -2.904 0.001 C(4) 1.261e-02 @@ -835,7 +835,7 @@ O(0) 0.000e+00 CH4(g) -0.04 -2.90 -2.86 CH4 CO2(g) -0.72 -2.18 -1.47 CO2 H2(g) -6.28 -9.43 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.47 -5.73 -3.26 N2 NH3(g) -7.76 -5.99 1.77 NH3 O2(g) -70.63 -73.52 -2.89 O2 @@ -898,7 +898,7 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10 Total CO2 (mol/kg) = 1.661e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.047e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110231e+02 Total O = 5.554219e+01 @@ -910,7 +910,7 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10 H+ 7.692e-07 7.048e-07 -6.114 -6.152 -0.038 OH- 1.571e-08 1.420e-08 -7.804 -7.848 -0.044 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 C(-4) 1.109e-03 CH4 1.109e-03 1.111e-03 -2.955 -2.954 0.001 C(4) 1.661e-02 @@ -947,7 +947,7 @@ O(0) 0.000e+00 CH4(g) -0.09 -2.95 -2.86 CH4 CO2(g) -0.54 -2.01 -1.47 CO2 H2(g) -6.33 -9.48 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.05 -5.31 -3.26 N2 NH3(g) -7.63 -5.86 1.77 NH3 O2(g) -70.52 -73.41 -2.89 O2 @@ -1010,7 +1010,7 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09 Total CO2 (mol/kg) = 2.054e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.063e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110272e+02 Total O = 5.555108e+01 @@ -1022,7 +1022,7 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09 H+ 9.035e-07 8.254e-07 -6.044 -6.083 -0.039 OH- 1.346e-08 1.212e-08 -7.871 -7.916 -0.046 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 C(-4) 9.712e-04 CH4 9.712e-04 9.734e-04 -3.013 -3.012 0.001 C(4) 2.054e-02 @@ -1059,7 +1059,7 @@ O(0) 0.000e+00 CH4(g) -0.15 -3.01 -2.86 CH4 CO2(g) -0.42 -1.89 -1.47 CO2 H2(g) -6.38 -9.53 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.73 -4.99 -3.26 N2 NH3(g) -7.54 -5.77 1.77 NH3 O2(g) -70.43 -73.33 -2.89 O2 @@ -1122,7 +1122,7 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09 Total CO2 (mol/kg) = 2.308e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.340e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.110340e+02 Total O = 5.555897e+01 @@ -1134,7 +1134,7 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09 H+ 9.825e-07 8.960e-07 -6.008 -6.048 -0.040 OH- 1.243e-08 1.117e-08 -7.905 -7.952 -0.047 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 C(-4) 8.781e-04 CH4 8.781e-04 8.802e-04 -3.056 -3.055 0.001 C(4) 2.308e-02 @@ -1171,7 +1171,7 @@ O(0) 0.000e+00 CH4(g) -0.20 -3.06 -2.86 CH4 CO2(g) -0.36 -1.83 -1.47 CO2 H2(g) -6.40 -9.55 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.57 -4.83 -3.26 N2 NH3(g) -7.50 -5.73 1.77 NH3 O2(g) -70.38 -73.27 -2.89 O2 @@ -1234,7 +1234,7 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09 Total CO2 (mol/kg) = 2.450e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110473e+02 Total O = 5.556816e+01 @@ -1246,7 +1246,7 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09 H+ 1.028e-06 9.364e-07 -5.988 -6.029 -0.040 OH- 1.191e-08 1.069e-08 -7.924 -7.971 -0.047 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 C(-4) 8.246e-04 CH4 8.246e-04 8.266e-04 -3.084 -3.083 0.001 C(4) 2.450e-02 @@ -1283,7 +1283,7 @@ O(0) 0.000e+00 CH4(g) -0.22 -3.08 -2.86 CH4 CO2(g) -0.33 -1.80 -1.47 CO2 H2(g) -6.42 -9.57 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.49 -4.75 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.35 -73.24 -2.89 O2 @@ -1346,7 +1346,7 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08 Total CO2 (mol/kg) = 2.520e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110737e+02 Total O = 5.558262e+01 @@ -1358,7 +1358,7 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08 H+ 1.051e-06 9.573e-07 -5.978 -6.019 -0.041 OH- 1.166e-08 1.045e-08 -7.933 -7.981 -0.047 - H2O 5.551e+01 9.995e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 C(-4) 7.973e-04 CH4 7.973e-04 7.993e-04 -3.098 -3.097 0.001 C(4) 2.520e-02 @@ -1395,7 +1395,7 @@ O(0) 0.000e+00 CH4(g) -0.24 -3.10 -2.86 CH4 CO2(g) -0.31 -1.78 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.46 -4.72 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.33 -73.23 -2.89 O2 @@ -1458,7 +1458,7 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08 Total CO2 (mol/kg) = 2.556e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.112e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.111262e+02 Total O = 5.560955e+01 @@ -1470,7 +1470,7 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08 H+ 1.063e-06 9.680e-07 -5.973 -6.014 -0.041 OH- 1.153e-08 1.034e-08 -7.938 -7.986 -0.047 - H2O 5.551e+01 9.994e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 C(-4) 7.837e-04 CH4 7.837e-04 7.857e-04 -3.106 -3.105 0.001 C(4) 2.556e-02 @@ -1507,7 +1507,7 @@ O(0) 0.000e+00 CH4(g) -0.24 -3.10 -2.86 CH4 CO2(g) -0.31 -1.77 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.44 -4.70 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.33 -73.22 -2.89 O2 @@ -1592,7 +1592,7 @@ NH3(g) -9.17 6.759e-10 0.000e+00 6.216e-10 6.216e-10 Total CO2 (mol/kg) = 4.930e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110125e+02 Total O = 5.551863e+01 @@ -1604,7 +1604,7 @@ NH3(g) -9.17 6.759e-10 0.000e+00 6.216e-10 6.216e-10 OH- 1.754e-06 1.603e-06 -5.756 -5.795 -0.039 H+ 6.760e-09 6.246e-09 -8.170 -8.204 -0.034 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 7.871e-07 CH4 7.871e-07 7.884e-07 -6.104 -6.103 0.001 C(4) 4.930e-03 @@ -1641,7 +1641,7 @@ O(0) 0.000e+00 CH4(g) -3.24 -6.10 -2.86 CH4 CO2(g) -2.76 -4.22 -1.47 CO2 H2(g) -6.57 -9.72 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.42 -7.68 -3.26 N2 NH3(g) -9.17 -7.40 1.77 NH3 O2(g) -70.05 -72.94 -2.89 O2 @@ -1704,7 +1704,7 @@ NH3(g) -8.95 1.134e-09 0.000e+00 1.043e-09 1.043e-09 Total CO2 (mol/kg) = 4.972e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110127e+02 Total O = 5.551877e+01 @@ -1716,7 +1716,7 @@ NH3(g) -8.95 1.134e-09 0.000e+00 1.043e-09 1.043e-09 OH- 1.399e-06 1.278e-06 -5.854 -5.893 -0.039 H+ 8.478e-09 7.832e-09 -8.072 -8.106 -0.034 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 1.574e-06 CH4 1.574e-06 1.577e-06 -5.803 -5.802 0.001 C(4) 4.972e-03 @@ -1753,7 +1753,7 @@ O(0) 0.000e+00 CH4(g) -2.94 -5.80 -2.86 CH4 CO2(g) -2.65 -4.12 -1.47 CO2 H2(g) -6.52 -9.67 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.12 -7.38 -3.26 N2 NH3(g) -8.95 -7.18 1.77 NH3 O2(g) -70.15 -73.04 -2.89 O2 @@ -1816,7 +1816,7 @@ NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09 Total CO2 (mol/kg) = 5.006e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.102e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110128e+02 Total O = 5.551889e+01 @@ -1828,7 +1828,7 @@ NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09 OH- 1.160e-06 1.060e-06 -5.936 -5.975 -0.039 H+ 1.023e-08 9.445e-09 -7.990 -8.025 -0.034 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 2.361e-06 CH4 2.361e-06 2.365e-06 -5.627 -5.626 0.001 C(4) 5.006e-03 @@ -1865,7 +1865,7 @@ O(0) 0.000e+00 CH4(g) -2.77 -5.63 -2.86 CH4 CO2(g) -2.57 -4.04 -1.47 CO2 H2(g) -6.50 -9.65 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.95 -7.21 -3.26 N2 NH3(g) -8.82 -7.05 1.77 NH3 O2(g) -70.20 -73.09 -2.89 O2 @@ -1928,7 +1928,7 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09 Total CO2 (mol/kg) = 5.036e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.092e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110129e+02 Total O = 5.551900e+01 @@ -1940,7 +1940,7 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09 OH- 9.896e-07 9.039e-07 -6.005 -6.044 -0.039 H+ 1.199e-08 1.107e-08 -7.921 -7.956 -0.035 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 3.148e-06 CH4 3.148e-06 3.154e-06 -5.502 -5.501 0.001 C(4) 5.036e-03 @@ -1977,7 +1977,7 @@ O(0) 0.000e+00 CH4(g) -2.64 -5.50 -2.86 CH4 CO2(g) -2.50 -3.96 -1.47 CO2 H2(g) -6.48 -9.63 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.82 -7.08 -3.26 N2 NH3(g) -8.74 -6.97 1.77 NH3 O2(g) -70.22 -73.12 -2.89 O2 @@ -2040,7 +2040,7 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09 Total CO2 (mol/kg) = 5.135e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.181e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110133e+02 Total O = 5.551940e+01 @@ -2052,7 +2052,7 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09 OH- 6.208e-07 5.669e-07 -6.207 -6.246 -0.039 H+ 1.912e-08 1.766e-08 -7.718 -7.753 -0.035 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 6.296e-06 CH4 6.296e-06 6.307e-06 -5.201 -5.200 0.001 C(4) 5.135e-03 @@ -2089,7 +2089,7 @@ O(0) 0.000e+00 CH4(g) -2.34 -5.20 -2.86 CH4 CO2(g) -2.29 -3.76 -1.47 CO2 H2(g) -6.46 -9.61 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.52 -6.78 -3.26 N2 NH3(g) -8.56 -6.79 1.77 NH3 O2(g) -70.27 -73.16 -2.89 O2 @@ -2152,7 +2152,7 @@ NH3(g) -8.39 4.116e-09 0.000e+00 3.786e-09 3.786e-09 Total CO2 (mol/kg) = 5.299e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110142e+02 Total O = 5.552014e+01 @@ -2164,7 +2164,7 @@ NH3(g) -8.39 4.116e-09 0.000e+00 3.786e-09 3.786e-09 OH- 3.548e-07 3.239e-07 -6.450 -6.490 -0.040 H+ 3.347e-08 3.090e-08 -7.475 -7.510 -0.035 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 1.259e-05 CH4 1.259e-05 1.261e-05 -4.900 -4.899 0.001 C(4) 5.299e-03 @@ -2201,7 +2201,7 @@ O(0) 0.000e+00 CH4(g) -2.04 -4.90 -2.86 CH4 CO2(g) -2.04 -3.51 -1.47 CO2 H2(g) -6.45 -9.60 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.22 -6.48 -3.26 N2 NH3(g) -8.39 -6.62 1.77 NH3 O2(g) -70.30 -73.19 -2.89 O2 @@ -2264,7 +2264,7 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09 Total CO2 (mol/kg) = 5.605e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110160e+02 Total O = 5.552158e+01 @@ -2276,7 +2276,7 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09 OH- 1.915e-07 1.748e-07 -6.718 -6.757 -0.040 H+ 6.203e-08 5.726e-08 -7.207 -7.242 -0.035 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 2.517e-05 CH4 2.517e-05 2.522e-05 -4.599 -4.598 0.001 C(4) 5.605e-03 @@ -2313,7 +2313,7 @@ O(0) 0.000e+00 CH4(g) -1.74 -4.60 -2.86 CH4 CO2(g) -1.77 -3.24 -1.47 CO2 H2(g) -6.44 -9.59 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.92 -6.18 -3.26 N2 NH3(g) -8.23 -6.46 1.77 NH3 O2(g) -70.31 -73.20 -2.89 O2 @@ -2376,7 +2376,7 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09 Total CO2 (mol/kg) = 6.217e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110195e+02 Total O = 5.552443e+01 @@ -2388,7 +2388,7 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09 H+ 1.180e-07 1.089e-07 -6.928 -6.963 -0.035 OH- 1.008e-07 9.192e-08 -6.997 -7.037 -0.040 - H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 C(-4) 5.033e-05 CH4 5.033e-05 5.042e-05 -4.298 -4.297 0.001 C(4) 6.217e-03 @@ -2421,11 +2421,11 @@ O(0) 0.000e+00 Phase SI log IAP log KT 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) -1.44 -4.30 -2.86 CH4 CO2(g) -1.48 -2.95 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.62 -5.88 -3.26 N2 NH3(g) -8.07 -6.30 1.77 NH3 O2(g) -70.32 -73.21 -2.89 O2 @@ -2488,7 +2488,7 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08 Total CO2 (mol/kg) = 7.416e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110264e+02 Total O = 5.552991e+01 @@ -2500,7 +2500,7 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08 H+ 2.192e-07 2.021e-07 -6.659 -6.694 -0.035 OH- 5.433e-08 4.952e-08 -7.265 -7.305 -0.040 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 9.827e-05 CH4 9.827e-05 9.844e-05 -4.008 -4.007 0.001 C(4) 7.416e-03 @@ -2537,7 +2537,7 @@ O(0) 0.000e+00 CH4(g) -1.15 -4.01 -2.86 CH4 CO2(g) -1.20 -2.67 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.34 -5.60 -3.26 N2 NH3(g) -7.92 -6.15 1.77 NH3 O2(g) -70.32 -73.22 -2.89 O2 @@ -2600,7 +2600,7 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08 Total CO2 (mol/kg) = 9.953e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110405e+02 Total O = 5.554122e+01 @@ -2612,7 +2612,7 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08 H+ 4.021e-07 3.702e-07 -6.396 -6.432 -0.036 OH- 2.973e-08 2.704e-08 -7.527 -7.568 -0.041 - H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 1.964e-04 CH4 1.964e-04 1.968e-04 -3.707 -3.706 0.001 C(4) 9.953e-03 @@ -2649,7 +2649,7 @@ O(0) 0.000e+00 CH4(g) -0.85 -3.71 -2.86 CH4 CO2(g) -0.90 -2.37 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.04 -5.30 -3.26 N2 NH3(g) -7.77 -6.00 1.77 NH3 O2(g) -70.33 -73.22 -2.89 O2 @@ -2712,7 +2712,7 @@ NH3(g) -7.62 2.373e-08 0.000e+00 2.183e-08 2.183e-08 Total CO2 (mol/kg) = 1.515e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110691e+02 Total O = 5.556400e+01 @@ -2724,7 +2724,7 @@ NH3(g) -7.62 2.373e-08 0.000e+00 2.183e-08 2.183e-08 H+ 6.859e-07 6.290e-07 -6.164 -6.201 -0.038 OH- 1.758e-08 1.591e-08 -7.755 -7.798 -0.043 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 C(-4) 3.926e-04 CH4 3.926e-04 3.934e-04 -3.406 -3.405 0.001 C(4) 1.515e-02 @@ -2761,7 +2761,7 @@ O(0) 0.000e+00 CH4(g) -0.55 -3.41 -2.86 CH4 CO2(g) -0.60 -2.07 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.74 -5.00 -3.26 N2 NH3(g) -7.62 -5.85 1.77 NH3 O2(g) -70.33 -73.22 -2.89 O2 @@ -2824,7 +2824,7 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08 Total CO2 (mol/kg) = 2.558e-02 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 Total H = 1.111262e+02 Total O = 5.560960e+01 @@ -2836,7 +2836,7 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08 H+ 1.064e-06 9.687e-07 -5.973 -6.014 -0.041 OH- 1.152e-08 1.033e-08 -7.938 -7.986 -0.048 - H2O 5.551e+01 9.994e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 C(-4) 7.846e-04 CH4 7.846e-04 7.866e-04 -3.105 -3.104 0.001 C(4) 2.558e-02 @@ -2873,7 +2873,7 @@ O(0) 0.000e+00 CH4(g) -0.24 -3.10 -2.86 CH4 CO2(g) -0.31 -1.77 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.44 -4.70 -3.26 N2 NH3(g) -7.47 -5.70 1.77 NH3 O2(g) -70.33 -73.22 -2.89 O2 diff --git a/ex8.out b/ex8.out index cc2302f5..3285cc70 100644 --- a/ex8.out +++ b/ex8.out @@ -125,7 +125,7 @@ Zn 1.000e-07 Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -24.00 -27.15 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -35.19 -38.08 -2.89 O2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 @@ -188,7 +188,7 @@ Zn 1.000e-04 Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -24.00 -27.15 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O O2(g) -35.19 -38.08 -2.89 O2 Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 @@ -322,7 +322,7 @@ Zn 9.967e-08 Fix_H+ -5.00 -5.00 0.00 H+ H2(g) -40.19 -43.34 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.84 -6.10 -3.26 N2 NH3(g) -58.81 -57.04 1.77 NH3 O2(g) -2.81 -5.70 -2.89 O2 @@ -455,7 +455,7 @@ Zn 9.910e-08 Fix_H+ -5.25 -5.25 0.00 H+ H2(g) -40.12 -43.27 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.99 -6.25 -3.26 N2 NH3(g) -58.78 -57.01 1.77 NH3 O2(g) -2.96 -5.85 -2.89 O2 @@ -588,7 +588,7 @@ Zn 9.758e-08 Fix_H+ -5.50 -5.50 0.00 H+ H2(g) -40.05 -43.20 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.13 -6.39 -3.26 N2 NH3(g) -58.74 -56.97 1.77 NH3 O2(g) -3.10 -5.99 -2.89 O2 @@ -721,7 +721,7 @@ Zn 9.368e-08 Fix_H+ -5.75 -5.75 0.00 H+ H2(g) -39.97 -43.12 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.27 -6.53 -3.26 N2 NH3(g) -58.71 -56.94 1.77 NH3 O2(g) -3.24 -6.13 -2.89 O2 @@ -854,7 +854,7 @@ Zn 8.452e-08 Fix_H+ -6.00 -6.00 0.00 H+ H2(g) -39.90 -43.05 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.41 -6.67 -3.26 N2 NH3(g) -58.67 -56.90 1.77 NH3 O2(g) -3.38 -6.28 -2.89 O2 @@ -987,7 +987,7 @@ Zn 6.676e-08 Fix_H+ -6.25 -6.25 0.00 H+ H2(g) -39.83 -42.98 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.56 -6.82 -3.26 N2 NH3(g) -58.63 -56.86 1.77 NH3 O2(g) -3.53 -6.42 -2.89 O2 @@ -1120,7 +1120,7 @@ Zn 4.239e-08 Fix_H+ -6.50 -6.50 0.00 H+ H2(g) -39.76 -42.91 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.70 -6.96 -3.26 N2 NH3(g) -58.60 -56.83 1.77 NH3 O2(g) -3.67 -6.56 -2.89 O2 @@ -1253,7 +1253,7 @@ Zn 2.112e-08 Fix_H+ -6.75 -6.75 0.00 H+ H2(g) -39.69 -42.84 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.84 -7.10 -3.26 N2 NH3(g) -58.56 -56.79 1.77 NH3 O2(g) -3.81 -6.70 -2.89 O2 @@ -1386,7 +1386,7 @@ Zn 8.799e-09 Fix_H+ -7.00 -7.00 0.00 H+ H2(g) -39.62 -42.77 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.99 -7.25 -3.26 N2 NH3(g) -58.53 -56.76 1.77 NH3 O2(g) -3.96 -6.85 -2.89 O2 @@ -1519,7 +1519,7 @@ Zn 3.336e-09 Fix_H+ -7.25 -7.25 0.00 H+ H2(g) -39.55 -42.70 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.13 -7.39 -3.26 N2 NH3(g) -58.49 -56.72 1.77 NH3 O2(g) -4.10 -6.99 -2.89 O2 @@ -1652,7 +1652,7 @@ Zn 1.216e-09 Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.47 -42.62 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 O2(g) -4.24 -7.13 -2.89 O2 @@ -1743,7 +1743,7 @@ Hfo_w Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -4.965e-06 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+02 Total O = 5.580621e+01 @@ -1785,7 +1785,7 @@ Zn 4.397e-10 Fix_H+ -7.75 -7.75 0.00 H+ H2(g) -39.40 -42.55 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -1876,7 +1876,7 @@ Hfo_w Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.788e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+02 Total O = 5.580622e+01 @@ -1918,7 +1918,7 @@ Zn 1.626e-10 Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.33 -42.48 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.56 -7.82 -3.26 N2 NH3(g) -58.38 -56.61 1.77 NH3 O2(g) -4.53 -7.42 -2.89 O2 @@ -2051,7 +2051,7 @@ Zn 9.969e-05 Fix_H+ -5.00 -5.00 0.00 H+ H2(g) -40.19 -43.34 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.84 -6.10 -3.26 N2 NH3(g) -58.81 -57.04 1.77 NH3 O2(g) -2.81 -5.70 -2.89 O2 @@ -2184,7 +2184,7 @@ Zn 9.923e-05 Fix_H+ -5.25 -5.25 0.00 H+ H2(g) -40.12 -43.27 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.99 -6.25 -3.26 N2 NH3(g) -58.78 -57.01 1.77 NH3 O2(g) -2.96 -5.85 -2.89 O2 @@ -2317,7 +2317,7 @@ Zn 9.832e-05 Fix_H+ -5.50 -5.50 0.00 H+ H2(g) -40.05 -43.20 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.13 -6.39 -3.26 N2 NH3(g) -58.74 -56.97 1.77 NH3 O2(g) -3.10 -5.99 -2.89 O2 @@ -2450,7 +2450,7 @@ Zn 9.698e-05 Fix_H+ -5.75 -5.75 0.00 H+ H2(g) -39.97 -43.12 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.27 -6.53 -3.26 N2 NH3(g) -58.71 -56.94 1.77 NH3 O2(g) -3.24 -6.13 -2.89 O2 @@ -2583,7 +2583,7 @@ Zn 9.549e-05 Fix_H+ -6.00 -6.00 0.00 H+ H2(g) -39.90 -43.05 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.41 -6.67 -3.26 N2 NH3(g) -58.67 -56.90 1.77 NH3 O2(g) -3.38 -6.28 -2.89 O2 @@ -2716,7 +2716,7 @@ Zn 9.374e-05 Fix_H+ -6.25 -6.25 0.00 H+ H2(g) -39.83 -42.98 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.56 -6.82 -3.26 N2 NH3(g) -58.63 -56.86 1.77 NH3 O2(g) -3.53 -6.42 -2.89 O2 @@ -2849,7 +2849,7 @@ Zn 9.074e-05 Fix_H+ -6.50 -6.50 0.00 H+ H2(g) -39.76 -42.91 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.70 -6.96 -3.26 N2 NH3(g) -58.60 -56.83 1.77 NH3 O2(g) -3.67 -6.56 -2.89 O2 @@ -2982,7 +2982,7 @@ Zn 8.483e-05 Fix_H+ -6.75 -6.75 0.00 H+ H2(g) -39.69 -42.84 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.84 -7.10 -3.26 N2 NH3(g) -58.56 -56.79 1.77 NH3 O2(g) -3.81 -6.70 -2.89 O2 @@ -3115,7 +3115,7 @@ Zn 7.501e-05 Fix_H+ -7.00 -7.00 0.00 H+ H2(g) -39.62 -42.77 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.98 -7.24 -3.26 N2 NH3(g) -58.53 -56.76 1.77 NH3 O2(g) -3.96 -6.85 -2.89 O2 @@ -3248,7 +3248,7 @@ Zn 6.245e-05 Fix_H+ -7.25 -7.25 0.00 H+ H2(g) -39.55 -42.70 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.13 -7.39 -3.26 N2 NH3(g) -58.49 -56.72 1.77 NH3 O2(g) -4.10 -6.99 -2.89 O2 @@ -3381,7 +3381,7 @@ Zn 4.942e-05 Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.47 -42.62 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 O2(g) -4.24 -7.13 -2.89 O2 @@ -3514,7 +3514,7 @@ Zn 3.750e-05 Fix_H+ -7.75 -7.75 0.00 H+ H2(g) -39.40 -42.55 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + 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 @@ -3647,7 +3647,7 @@ Zn 2.761e-05 Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.33 -42.48 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.55 -7.81 -3.26 N2 NH3(g) -58.38 -56.61 1.77 NH3 O2(g) -4.53 -7.42 -2.89 O2 diff --git a/ex9.out b/ex9.out index fb5a71f1..f02eed34 100644 --- a/ex9.out +++ b/ex9.out @@ -177,7 +177,7 @@ Initial solution 1. Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -1.911e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110124e+02 Total O = 5.550676e+01 @@ -189,7 +189,7 @@ Initial solution 1. OH- 1.113e-07 1.001e-07 -6.953 -7.000 -0.046 H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045 @@ -210,7 +210,7 @@ O(0) 5.466e-04 Phase SI log IAP log KT H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -277,7 +277,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 H+ 9.821e-07 8.962e-07 -6.008 -6.048 -0.040 OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 @@ -313,7 +313,7 @@ O(0) 5.466e-04 Goethite 6.64 5.64 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -374,7 +374,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 H+ 1.699e-06 1.550e-06 -5.770 -5.810 -0.040 OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 @@ -410,7 +410,7 @@ O(0) 5.466e-04 Goethite 6.65 5.65 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -471,7 +471,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 H+ 3.274e-06 2.988e-06 -5.485 -5.525 -0.040 OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 @@ -507,7 +507,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -568,7 +568,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 H+ 5.163e-06 4.711e-06 -5.287 -5.327 -0.040 OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 @@ -604,7 +604,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -665,7 +665,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 H+ 6.954e-06 6.346e-06 -5.158 -5.197 -0.040 OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 @@ -701,7 +701,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -762,7 +762,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 H+ 9.220e-06 8.414e-06 -5.035 -5.075 -0.040 OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 @@ -798,7 +798,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -859,7 +859,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 H+ 1.150e-05 1.050e-05 -4.939 -4.979 -0.040 OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 @@ -895,7 +895,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -956,7 +956,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 H+ 1.431e-05 1.306e-05 -4.844 -4.884 -0.040 OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046 - H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 @@ -992,7 +992,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -1053,7 +1053,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 H+ 1.624e-05 1.482e-05 -4.789 -4.829 -0.040 OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 @@ -1089,7 +1089,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -1150,7 +1150,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 H+ 1.776e-05 1.621e-05 -4.751 -4.790 -0.040 OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 @@ -1186,7 +1186,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 @@ -1247,7 +1247,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 H+ 1.902e-05 1.736e-05 -4.721 -4.760 -0.040 OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046 - H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 @@ -1283,7 +1283,7 @@ O(0) 5.466e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 - H2O(g) -1.51 0.00 1.51 H2O + H2O(g) -1.51 -0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2