Input file: ../examples/ex22 Output file: ex22.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Compare experimental CO2 solubilities at high CO2 pressure with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. SOLUTION 1 GAS_PHASE 1 fixed_volume CO2(g) 0 H2O(g) 0 REACTION CO2 1 0 27*1 INCREMENTAL_REACTIONS true USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100 oC -plot_tsv_file co2.tsv -axis_titles "PRESSURE, IN ATMOSPHERES" "CO2 CONCENTRATION, IN MOLES PER KILOGRAM WATER" -axis_scale x_axis 0 500 -axis_scale y_axis 0 2 -connect_simulations false 10 graph_x PR_P("CO2(g)") 20 graph_y TOT("C(4)") -end USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100 oC -headings 25.oC -axis_titles "MOLAR VOLUME OF CO2 GAS, IN LITERS PER MOLE" "CO2 PRESSURE, IN ATMOSPHERES" -axis_scale x_axis 0 1 -axis_scale y_axis 0 500 -connect_simulations false 10 plot_xy gas_vm, gas_p symbol = None -end END ----- TITLE ----- Compare experimental CO2 solubilities at high CO2 pressure with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Activity of water = 1.000 Ionic strength = 1.002e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.208e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 0.00 1.50 H2O O2(g) -39.19 -42.08 -2.89 O2 ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), but is not in solution or other phases. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 0.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.03 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.78e+02 liters/mole P * Vm / RT: 0.99951 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00 H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = -1.262 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99700 Activity of water = 1.000 Ionic strength = 1.001e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.208e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Pressure (atm) = 0.03 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 Iterations = 13 Total H = 1.110099e+02 Total O = 5.550493e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 4.725e-15 H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.127 -63.127 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) H2(g) -11.53 -14.63 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000. O2(g) -60.23 -63.13 -2.89 O2 Reaction step 2. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 13.20 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.71e+00 liters/mole P * Vm / RT: 0.92376 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.12 1.316e+01 0.928 0.000e+00 5.825e-01 5.825e-01 H2O(g) -1.45 3.584e-02 0.878 1.285e-03 1.586e-03 3.006e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.175e-01 4.175e-01 ----------------------------Description of solution---------------------------- pH = 3.365 Charge balance pe = 2.405 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 171 Density (g/cm3) = 1.00328 Activity of water = 0.993 Ionic strength = 4.420e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.202e-10 Total CO2 (mol/kg) = 4.175e-01 Temperature (deg C) = 25.00 Pressure (atm) = 13.20 Electrical balance (eq) = -2.202e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110093e+02 Total O = 5.633966e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.420e-04 4.319e-04 -3.355 -3.365 -0.010 0.00 OH- 2.387e-11 2.330e-11 -10.622 -10.633 -0.010 -4.04 H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.06 C(-4) 7.111e-23 CH4 7.111e-23 7.111e-23 -22.148 -22.148 0.000 32.22 C(4) 4.175e-01 CO2 4.171e-01 4.171e-01 -0.380 -0.380 0.000 30.29 HCO3- 4.420e-04 4.316e-04 -3.355 -3.365 -0.010 24.62 CO3-2 5.229e-11 4.754e-11 -10.282 -10.323 -0.041 -3.93 H(0) 4.033e-15 H2 2.017e-15 2.017e-15 -14.695 -14.695 0.000 28.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.007 -63.007 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 13 atm) CH4(g) -19.32 -22.15 -2.83 CH4 CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928. H2(g) -11.59 -14.70 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878. O2(g) -60.11 -63.01 -2.90 O2 Reaction step 3. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 25.88 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.98e-01 liters/mole P * Vm / RT: 0.84357 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.41 2.583e+01 0.861 5.825e-01 1.252e+00 6.693e-01 H2O(g) -1.38 4.126e-02 0.766 1.586e-03 1.999e-03 4.132e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.483e-01 7.483e-01 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance pe = 14.653 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 231 Density (g/cm3) = 1.00822 Activity of water = 0.987 Ionic strength = 5.959e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.205e-10 Total CO2 (mol/kg) = 7.483e-01 Temperature (deg C) = 25.00 Pressure (atm) = 25.88 Electrical balance (eq) = -2.205e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.110084e+02 Total O = 5.700075e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.959e-04 5.802e-04 -3.225 -3.236 -0.012 0.00 OH- 1.793e-11 1.744e-11 -10.746 -10.758 -0.012 -3.99 H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.855 -118.855 0.000 32.22 C(4) 7.483e-01 CO2 7.477e-01 7.478e-01 -0.126 -0.126 0.000 30.32 HCO3- 5.959e-04 5.798e-04 -3.225 -3.237 -0.012 24.66 CO3-2 5.384e-11 4.824e-11 -10.269 -10.317 -0.048 -3.83 H(0) 2.290e-39 H2 1.145e-39 1.145e-39 -38.941 -38.941 0.000 28.59 O(0) 5.878e-15 O2 2.939e-15 2.939e-15 -14.532 -14.532 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 26 atm) CH4(g) -116.04 -118.86 -2.82 CH4 CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861. H2(g) -35.84 -38.94 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766. O2(g) -11.62 -14.53 -2.91 O2 Reaction step 4. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 37.42 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.98e-01 liters/mole P * Vm / RT: 0.76122 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.57 3.737e+01 0.802 1.252e+00 2.007e+00 7.550e-01 H2O(g) -1.32 4.771e-02 0.665 1.999e-03 2.562e-03 5.627e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.933e-01 9.933e-01 ----------------------------Description of solution---------------------------- pH = 3.173 Charge balance pe = 14.743 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 267 Density (g/cm3) = 1.01190 Activity of water = 0.983 Ionic strength = 6.903e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.203e-10 Total CO2 (mol/kg) = 9.933e-01 Temperature (deg C) = 25.00 Pressure (atm) = 37.42 Electrical balance (eq) = -2.203e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110073e+02 Total O = 5.749019e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.903e-04 6.709e-04 -3.161 -3.173 -0.012 0.00 OH- 1.564e-11 1.518e-11 -10.806 -10.819 -0.013 -3.95 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.951 -118.951 0.000 32.22 C(4) 9.933e-01 CO2 9.926e-01 9.928e-01 -0.003 -0.003 0.000 30.34 HCO3- 6.903e-04 6.703e-04 -3.161 -3.174 -0.013 24.70 CO3-2 5.499e-11 4.888e-11 -10.260 -10.311 -0.051 -3.73 H(0) 1.997e-39 H2 9.987e-40 9.989e-40 -39.001 -39.000 0.000 28.59 O(0) 7.479e-15 O2 3.740e-15 3.740e-15 -14.427 -14.427 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 37 atm) CH4(g) -116.15 -118.95 -2.81 CH4 CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802. H2(g) -35.90 -39.00 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665. O2(g) -11.51 -14.43 -2.92 O2 Reaction step 5. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 47.24 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.52e-01 liters/mole P * Vm / RT: 0.67936 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.67 4.718e+01 0.752 2.007e+00 2.839e+00 8.319e-01 H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.316e-03 7.541e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.161e+00 1.161e+00 ----------------------------Description of solution---------------------------- pH = 3.138 Charge balance pe = 14.745 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 290 Density (g/cm3) = 1.01446 Activity of water = 0.980 Ionic strength = 7.498e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.204e-10 Total CO2 (mol/kg) = 1.161e+00 Temperature (deg C) = 25.00 Pressure (atm) = 47.24 Electrical balance (eq) = -2.204e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110058e+02 Total O = 5.782562e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.498e-04 7.278e-04 -3.125 -3.138 -0.013 0.00 OH- 1.451e-11 1.407e-11 -10.838 -10.852 -0.014 -3.91 H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.625 -118.625 0.000 32.22 C(4) 1.161e+00 CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 30.37 HCO3- 7.498e-04 7.272e-04 -3.125 -3.138 -0.013 24.73 CO3-2 5.587e-11 4.944e-11 -10.253 -10.306 -0.053 -3.66 H(0) 2.296e-39 H2 1.148e-39 1.148e-39 -38.940 -38.940 0.000 28.58 O(0) 5.514e-15 O2 2.757e-15 2.758e-15 -14.560 -14.559 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 47 atm) CH4(g) -115.83 -118.63 -2.80 CH4 CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752. H2(g) -35.84 -38.94 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578. O2(g) -11.64 -14.56 -2.92 O2 Reaction step 6. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 54.92 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.68e-01 liters/mole P * Vm / RT: 0.60062 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.74 5.485e+01 0.713 2.839e+00 3.733e+00 8.941e-01 H2O(g) -1.20 6.324e-02 0.506 3.316e-03 4.304e-03 9.878e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.267e+00 1.267e+00 ----------------------------Description of solution---------------------------- pH = 3.118 Charge balance pe = 2.480 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 304 Density (g/cm3) = 1.01613 Activity of water = 0.978 Ionic strength = 7.859e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.186e-10 Total CO2 (mol/kg) = 1.267e+00 Temperature (deg C) = 25.00 Pressure (atm) = 54.92 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.110038e+02 Total O = 5.803643e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.859e-04 7.625e-04 -3.105 -3.118 -0.013 0.00 OH- 1.393e-11 1.350e-11 -10.856 -10.870 -0.014 -3.89 H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03 C(-4) 4.899e-21 CH4 4.899e-21 4.900e-21 -20.310 -20.310 0.000 32.22 C(4) 1.267e+00 CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 30.38 HCO3- 7.859e-04 7.617e-04 -3.105 -3.118 -0.014 24.76 CO3-2 5.652e-11 4.987e-11 -10.248 -10.302 -0.054 -3.60 H(0) 8.457e-15 H2 4.229e-15 4.229e-15 -14.374 -14.374 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.701 -63.701 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 55 atm) CH4(g) -17.52 -20.31 -2.79 CH4 CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713. H2(g) -11.27 -14.37 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506. O2(g) -60.77 -63.70 -2.93 O2 Reaction step 7. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 60.33 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.14e-01 liters/mole P * Vm / RT: 0.52708 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.78 6.025e+01 0.684 3.733e+00 4.672e+00 9.397e-01 H2O(g) -1.14 7.177e-02 0.447 4.304e-03 5.566e-03 1.262e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.328e+00 1.328e+00 ----------------------------Description of solution---------------------------- pH = 3.107 Charge balance pe = 14.891 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 311 Density (g/cm3) = 1.01711 Activity of water = 0.977 Ionic strength = 8.064e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.328e+00 Temperature (deg C) = 25.00 Pressure (atm) = 60.33 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 45 Total H = 1.110013e+02 Total O = 5.815578e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.064e-04 7.820e-04 -3.093 -3.107 -0.013 0.00 OH- 1.364e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87 H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.486 -119.486 0.000 32.22 C(4) 1.328e+00 CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 30.40 HCO3- 8.064e-04 7.813e-04 -3.093 -3.107 -0.014 24.78 CO3-2 5.696e-11 5.018e-11 -10.244 -10.299 -0.055 -3.56 H(0) 1.337e-39 H2 6.686e-40 6.687e-40 -39.175 -39.175 0.000 28.58 O(0) 1.572e-14 O2 7.861e-15 7.862e-15 -14.105 -14.104 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 60 atm) CH4(g) -116.70 -119.49 -2.78 CH4 CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684. H2(g) -36.07 -39.17 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447. O2(g) -11.17 -14.10 -2.93 O2 Reaction step 8. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 63.59 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.77e-01 liters/mole P * Vm / RT: 0.46002 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.80 6.351e+01 0.666 4.672e+00 5.643e+00 9.703e-01 H2O(g) -1.10 8.034e-02 0.400 5.566e-03 7.138e-03 1.572e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.357e+00 1.357e+00 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 14.951 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 315 Density (g/cm3) = 1.01762 Activity of water = 0.977 Ionic strength = 8.166e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.357e+00 Temperature (deg C) = 25.00 Pressure (atm) = 63.59 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 41 Total H = 1.109982e+02 Total O = 5.821352e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.166e-04 7.918e-04 -3.088 -3.101 -0.013 0.00 OH- 1.351e-11 1.308e-11 -10.869 -10.883 -0.014 -3.85 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.916 -119.916 0.000 32.22 C(4) 1.357e+00 CO2 1.357e+00 1.357e+00 0.132 0.133 0.000 30.40 HCO3- 8.166e-04 7.910e-04 -3.088 -3.102 -0.014 24.79 CO3-2 5.721e-11 5.037e-11 -10.243 -10.298 -0.055 -3.54 H(0) 1.035e-39 H2 5.176e-40 5.176e-40 -39.286 -39.286 0.000 28.58 O(0) 2.603e-14 O2 1.301e-14 1.302e-14 -13.886 -13.885 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 64 atm) CH4(g) -117.14 -119.92 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666. H2(g) -36.18 -39.29 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400. O2(g) -10.95 -13.89 -2.93 O2 Reaction step 9. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.01 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.51e-01 liters/mole P * Vm / RT: 0.40010 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.492e+01 0.658 5.643e+00 6.632e+00 9.893e-01 H2O(g) -1.05 8.863e-02 0.363 7.138e-03 9.055e-03 1.917e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.368e+00 1.368e+00 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance pe = 14.977 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01781 Activity of water = 0.977 Ionic strength = 8.203e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.368e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.01 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.109943e+02 Total O = 5.823291e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.203e-04 7.954e-04 -3.086 -3.099 -0.013 0.00 OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.104 -120.104 0.000 32.22 C(4) 1.368e+00 CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 30.41 HCO3- 8.203e-04 7.946e-04 -3.086 -3.100 -0.014 24.79 CO3-2 5.732e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52 H(0) 9.260e-40 H2 4.630e-40 4.631e-40 -39.334 -39.334 0.000 28.58 O(0) 3.242e-14 O2 1.621e-14 1.621e-14 -13.790 -13.790 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.33 -120.10 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658. H2(g) -36.23 -39.33 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363. O2(g) -10.86 -13.79 -2.93 O2 Reaction step 10. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.31e-01 liters/mole P * Vm / RT: 0.34840 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.505e+01 0.657 6.632e+00 7.631e+00 9.992e-01 H2O(g) -1.01 9.664e-02 0.333 9.055e-03 1.134e-02 2.283e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.369e+00 1.369e+00 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance pe = 14.989 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01782 Activity of water = 0.977 Ionic strength = 8.207e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.369e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.15 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 50 Total H = 1.109898e+02 Total O = 5.823224e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.207e-04 7.957e-04 -3.086 -3.099 -0.013 0.00 OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.205 -120.205 0.000 32.22 C(4) 1.369e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41 HCO3- 8.207e-04 7.949e-04 -3.086 -3.100 -0.014 24.79 CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 H(0) 8.736e-40 H2 4.368e-40 4.369e-40 -39.360 -39.360 0.000 28.58 O(0) 3.641e-14 O2 1.820e-14 1.821e-14 -13.740 -13.740 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.43 -120.20 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. H2(g) -36.26 -39.36 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333. O2(g) -10.81 -13.74 -2.93 O2 Reaction step 11. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.13 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.16e-01 liters/mole P * Vm / RT: 0.30790 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.503e+01 0.657 7.631e+00 8.632e+00 1.001e+00 H2O(g) -0.98 1.053e-01 0.306 1.134e-02 1.398e-02 2.639e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.368e+00 1.368e+00 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance pe = 14.978 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01782 Activity of water = 0.977 Ionic strength = 8.205e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.368e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.13 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 49 Total H = 1.109845e+02 Total O = 5.822836e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.205e-04 7.955e-04 -3.086 -3.099 -0.013 0.00 OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.117 -120.117 0.000 32.22 C(4) 1.368e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41 HCO3- 8.205e-04 7.947e-04 -3.086 -3.100 -0.014 24.79 CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 H(0) 9.190e-40 H2 4.595e-40 4.596e-40 -39.338 -39.338 0.000 28.58 O(0) 3.290e-14 O2 1.645e-14 1.645e-14 -13.784 -13.784 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.34 -120.12 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. H2(g) -36.24 -39.34 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306. O2(g) -10.85 -13.78 -2.93 O2 Reaction step 12. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.04e-01 liters/mole P * Vm / RT: 0.27579 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.500e+01 0.657 8.632e+00 9.633e+00 1.001e+00 H2O(g) -0.94 1.148e-01 0.280 1.398e-02 1.701e-02 3.030e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.367e+00 1.367e+00 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 15.015 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01780 Activity of water = 0.977 Ionic strength = 8.201e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.367e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.12 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 45 Total H = 1.109784e+02 Total O = 5.822254e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.201e-04 7.951e-04 -3.086 -3.100 -0.013 0.00 OH- 1.347e-11 1.304e-11 -10.871 -10.885 -0.014 -3.85 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.412 -120.412 0.000 32.22 C(4) 1.367e+00 CO2 1.366e+00 1.367e+00 0.136 0.136 0.000 30.41 HCO3- 8.201e-04 7.943e-04 -3.086 -3.100 -0.014 24.79 CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 H(0) 7.757e-40 H2 3.879e-40 3.879e-40 -39.411 -39.411 0.000 28.58 O(0) 4.618e-14 O2 2.309e-14 2.310e-14 -13.637 -13.636 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.63 -120.41 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. H2(g) -36.31 -39.41 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280. O2(g) -10.70 -13.64 -2.93 O2 Reaction step 13. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.38e-02 liters/mole P * Vm / RT: 0.24970 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.497e+01 0.656 9.633e+00 1.064e+01 1.002e+00 H2O(g) -0.90 1.250e-01 0.257 1.701e-02 2.047e-02 3.462e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.365e+00 1.365e+00 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 15.030 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01777 Activity of water = 0.977 Ionic strength = 8.195e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.365e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.10 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 49 Total H = 1.109715e+02 Total O = 5.821501e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.195e-04 7.946e-04 -3.086 -3.100 -0.013 0.00 OH- 1.348e-11 1.305e-11 -10.870 -10.884 -0.014 -3.85 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.534 -120.534 0.000 32.22 C(4) 1.365e+00 CO2 1.364e+00 1.365e+00 0.135 0.135 0.000 30.41 HCO3- 8.195e-04 7.938e-04 -3.086 -3.100 -0.014 24.79 CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 H(0) 7.234e-40 H2 3.617e-40 3.618e-40 -39.442 -39.442 0.000 28.58 O(0) 5.311e-14 O2 2.656e-14 2.656e-14 -13.576 -13.576 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.76 -120.53 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656. H2(g) -36.34 -39.44 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257. O2(g) -10.64 -13.58 -2.93 O2 Reaction step 14. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.57e-02 liters/mole P * Vm / RT: 0.22810 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.495e+01 0.655 1.064e+01 1.164e+01 1.002e+00 H2O(g) -0.87 1.362e-01 0.236 2.047e-02 2.440e-02 3.933e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.363e+00 1.362e+00 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 15.029 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01774 Activity of water = 0.977 Ionic strength = 8.188e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.363e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.08 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.109636e+02 Total O = 5.820638e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.188e-04 7.939e-04 -3.087 -3.100 -0.013 0.00 OH- 1.349e-11 1.306e-11 -10.870 -10.884 -0.014 -3.85 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.535 -120.535 0.000 32.22 C(4) 1.363e+00 CO2 1.362e+00 1.362e+00 0.134 0.134 0.000 30.41 HCO3- 8.188e-04 7.931e-04 -3.087 -3.101 -0.014 24.79 CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 H(0) 7.230e-40 H2 3.615e-40 3.616e-40 -39.442 -39.442 0.000 28.58 O(0) 5.317e-14 O2 2.658e-14 2.659e-14 -13.575 -13.575 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.76 -120.54 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. H2(g) -36.34 -39.44 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236. O2(g) -10.64 -13.58 -2.93 O2 Reaction step 15. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.06 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.89e-02 liters/mole P * Vm / RT: 0.20991 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.491e+01 0.655 1.164e+01 1.264e+01 1.002e+00 H2O(g) -0.83 1.481e-01 0.217 2.440e-02 2.884e-02 4.442e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.361e+00 1.360e+00 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 15.017 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01772 Activity of water = 0.977 Ionic strength = 8.182e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 2.187e-10 Total CO2 (mol/kg) = 1.361e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.06 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 48 Total H = 1.109547e+02 Total O = 5.819739e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.182e-04 7.933e-04 -3.087 -3.101 -0.013 0.00 OH- 1.350e-11 1.307e-11 -10.870 -10.884 -0.014 -3.85 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.439 -120.439 0.000 32.22 C(4) 1.361e+00 CO2 1.360e+00 1.360e+00 0.134 0.134 0.000 30.41 HCO3- 8.182e-04 7.925e-04 -3.087 -3.101 -0.014 24.79 CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 H(0) 7.647e-40 H2 3.823e-40 3.824e-40 -39.418 -39.417 0.000 28.58 O(0) 4.754e-14 O2 2.377e-14 2.377e-14 -13.624 -13.624 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.66 -120.44 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. H2(g) -36.32 -39.42 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217. O2(g) -10.69 -13.62 -2.93 O2 Reaction step 16. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.04 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.31e-02 liters/mole P * Vm / RT: 0.19439 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.488e+01 0.654 1.264e+01 1.364e+01 1.002e+00 H2O(g) -0.79 1.609e-01 0.200 2.884e-02 3.383e-02 4.986e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.359e+00 1.358e+00 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 14.991 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01770 Activity of water = 0.977 Ionic strength = 8.177e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 2.188e-10 Total CO2 (mol/kg) = 1.359e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.04 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 48 Total H = 1.109448e+02 Total O = 5.818879e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.177e-04 7.928e-04 -3.087 -3.101 -0.013 0.00 OH- 1.351e-11 1.308e-11 -10.869 -10.884 -0.014 -3.85 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.233 -120.233 0.000 32.22 C(4) 1.359e+00 CO2 1.358e+00 1.358e+00 0.133 0.133 0.000 30.41 HCO3- 8.177e-04 7.920e-04 -3.087 -3.101 -0.014 24.79 CO3-2 5.731e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52 H(0) 8.609e-40 H2 4.305e-40 4.306e-40 -39.366 -39.366 0.000 28.58 O(0) 3.751e-14 O2 1.875e-14 1.876e-14 -13.727 -13.727 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.46 -120.23 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654. H2(g) -36.26 -39.37 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200. O2(g) -10.79 -13.73 -2.93 O2 Reaction step 17. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.02 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.81e-02 liters/mole P * Vm / RT: 0.18101 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.485e+01 0.654 1.364e+01 1.464e+01 1.001e+00 H2O(g) -0.76 1.744e-01 0.184 3.383e-02 3.939e-02 5.562e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.358e+00 1.357e+00 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 15.016 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01768 Activity of water = 0.977 Ionic strength = 8.174e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 2.188e-10 Total CO2 (mol/kg) = 1.358e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.02 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 47 Total H = 1.109337e+02 Total O = 5.818137e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.174e-04 7.926e-04 -3.088 -3.101 -0.013 0.00 OH- 1.351e-11 1.308e-11 -10.869 -10.883 -0.014 -3.85 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.438 -120.438 0.000 32.22 C(4) 1.358e+00 CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 30.41 HCO3- 8.174e-04 7.918e-04 -3.088 -3.101 -0.014 24.79 CO3-2 5.731e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52 H(0) 7.654e-40 H2 3.827e-40 3.828e-40 -39.417 -39.417 0.000 28.58 O(0) 4.746e-14 O2 2.373e-14 2.373e-14 -13.625 -13.625 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.66 -120.44 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654. H2(g) -36.32 -39.42 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184. O2(g) -10.69 -13.62 -2.93 O2 Reaction step 18. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 70.67 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.38e-02 liters/mole P * Vm / RT: 0.18425 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.85 7.047e+01 0.611 1.464e+01 1.563e+01 9.891e-01 H2O(g) -0.69 2.037e-01 0.159 3.939e-02 4.519e-02 5.794e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.369e+00 1.368e+00 ----------------------------Description of solution---------------------------- pH = 3.098 Charge balance pe = 15.014 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 318 Density (g/cm3) = 1.01805 Activity of water = 0.977 Ionic strength = 8.230e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 2.189e-10 Total CO2 (mol/kg) = 1.369e+00 Temperature (deg C) = 25.00 Pressure (atm) = 70.67 Electrical balance (eq) = -2.187e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 56 Total H = 1.109221e+02 Total O = 5.819732e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.229e-04 7.979e-04 -3.085 -3.098 -0.013 0.00 OH- 1.349e-11 1.306e-11 -10.870 -10.884 -0.014 -3.83 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.398 -120.398 0.000 32.22 C(4) 1.369e+00 CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 30.42 HCO3- 8.229e-04 7.971e-04 -3.085 -3.099 -0.014 24.81 CO3-2 5.770e-11 5.078e-11 -10.239 -10.294 -0.056 -3.48 H(0) 7.779e-40 H2 3.890e-40 3.890e-40 -39.410 -39.410 0.000 28.57 O(0) 4.538e-14 O2 2.269e-14 2.270e-14 -13.644 -13.644 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 71 atm) CH4(g) -117.63 -120.40 -2.77 CH4 CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611. H2(g) -36.31 -39.41 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159. O2(g) -10.71 -13.64 -2.94 O2 Reaction step 19. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 80.58 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.00e-02 liters/mole P * Vm / RT: 0.19762 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.90 8.033e+01 0.550 1.563e+01 1.661e+01 9.827e-01 H2O(g) -0.61 2.480e-01 0.131 4.519e-02 5.130e-02 6.116e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.387e+00 1.385e+00 ----------------------------Description of solution---------------------------- pH = 3.093 Charge balance pe = 15.018 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 321 Density (g/cm3) = 1.01867 Activity of water = 0.976 Ionic strength = 8.321e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 2.191e-10 Total CO2 (mol/kg) = 1.387e+00 Temperature (deg C) = 25.00 Pressure (atm) = 80.58 Electrical balance (eq) = -2.189e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 58 Total H = 1.109098e+02 Total O = 5.822575e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.321e-04 8.066e-04 -3.080 -3.093 -0.014 0.00 OH- 1.346e-11 1.302e-11 -10.871 -10.885 -0.014 -3.79 H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.00 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.391 -120.390 0.000 32.22 C(4) 1.387e+00 CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 30.44 HCO3- 8.321e-04 8.058e-04 -3.080 -3.094 -0.014 24.84 CO3-2 5.840e-11 5.136e-11 -10.234 -10.289 -0.056 -3.41 H(0) 7.729e-40 H2 3.864e-40 3.865e-40 -39.413 -39.413 0.000 28.57 O(0) 4.501e-14 O2 2.250e-14 2.251e-14 -13.648 -13.648 0.000 30.28 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 81 atm) CH4(g) -117.63 -120.39 -2.76 CH4 CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550. H2(g) -36.31 -39.41 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131. O2(g) -10.70 -13.65 -2.94 O2 Reaction step 20. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 94.97 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.67e-02 liters/mole P * Vm / RT: 0.21993 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.98 9.466e+01 0.483 1.661e+01 1.759e+01 9.774e-01 H2O(g) -0.51 3.106e-01 0.106 5.130e-02 5.772e-02 6.422e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.409e+00 1.408e+00 ----------------------------Description of solution---------------------------- pH = 3.087 Charge balance pe = 15.027 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 326 Density (g/cm3) = 1.01954 Activity of water = 0.976 Ionic strength = 8.447e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 2.200e-10 Total CO2 (mol/kg) = 1.409e+00 Temperature (deg C) = 25.00 Pressure (atm) = 94.97 Electrical balance (eq) = -2.198e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 63 Total H = 1.108970e+02 Total O = 5.826447e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.447e-04 8.187e-04 -3.073 -3.087 -0.014 0.00 OH- 1.342e-11 1.299e-11 -10.872 -10.886 -0.014 -3.74 H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.413 -120.413 0.000 32.22 C(4) 1.409e+00 CO2 1.409e+00 1.409e+00 0.149 0.149 0.000 30.47 HCO3- 8.447e-04 8.179e-04 -3.073 -3.087 -0.014 24.88 CO3-2 5.941e-11 5.221e-11 -10.226 -10.282 -0.056 -3.31 H(0) 7.512e-40 H2 3.756e-40 3.757e-40 -39.425 -39.425 0.000 28.56 O(0) 4.619e-14 O2 2.309e-14 2.310e-14 -13.637 -13.636 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 95 atm) CH4(g) -117.67 -120.41 -2.75 CH4 CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483. H2(g) -36.32 -39.43 -3.10 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106. O2(g) -10.68 -13.64 -2.95 O2 Reaction step 21. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 114.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.37e-02 liters/mole P * Vm / RT: 0.25209 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.06 1.145e+02 0.417 1.759e+01 1.856e+01 9.719e-01 H2O(g) -0.40 3.970e-01 0.084 5.772e-02 6.438e-02 6.653e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.438e+00 1.436e+00 ----------------------------Description of solution---------------------------- pH = 3.079 Charge balance pe = 15.041 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 332 Density (g/cm3) = 1.02070 Activity of water = 0.976 Ionic strength = 8.614e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 2.203e-10 Total CO2 (mol/kg) = 1.438e+00 Temperature (deg C) = 25.00 Pressure (atm) = 114.89 Electrical balance (eq) = -2.200e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 77 Total H = 1.108837e+02 Total O = 5.831412e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.614e-04 8.346e-04 -3.065 -3.079 -0.014 0.00 OH- 1.339e-11 1.296e-11 -10.873 -10.888 -0.014 -3.67 H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.463 -120.463 0.000 32.22 C(4) 1.438e+00 CO2 1.437e+00 1.437e+00 0.157 0.158 0.000 30.52 HCO3- 8.614e-04 8.338e-04 -3.065 -3.079 -0.014 24.95 CO3-2 6.083e-11 5.340e-11 -10.216 -10.272 -0.057 -3.17 H(0) 7.147e-40 H2 3.574e-40 3.574e-40 -39.447 -39.447 0.000 28.55 O(0) 4.889e-14 O2 2.444e-14 2.445e-14 -13.612 -13.612 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 115 atm) CH4(g) -117.74 -120.46 -2.73 CH4 CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417. H2(g) -36.35 -39.45 -3.10 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084. O2(g) -10.65 -13.61 -2.97 O2 Reaction step 22. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 141.57 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.10e-02 liters/mole P * Vm / RT: 0.29521 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.15 1.411e+02 0.359 1.856e+01 1.953e+01 9.660e-01 H2O(g) -0.29 5.140e-01 0.066 6.438e-02 7.117e-02 6.790e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.472e+00 1.470e+00 ----------------------------Description of solution---------------------------- pH = 3.068 Charge balance pe = 15.072 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 341 Density (g/cm3) = 1.02219 Activity of water = 0.975 Ionic strength = 8.827e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 2.205e-10 Total CO2 (mol/kg) = 1.472e+00 Temperature (deg C) = 25.00 Pressure (atm) = 141.57 Electrical balance (eq) = -2.202e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 90 Total H = 1.108701e+02 Total O = 5.837528e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.827e-04 8.550e-04 -3.054 -3.068 -0.014 0.00 OH- 1.337e-11 1.293e-11 -10.874 -10.888 -0.015 -3.58 H2O 5.551e+01 9.750e-01 1.744 -0.011 0.000 17.96 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.632 -120.632 0.000 32.22 C(4) 1.472e+00 CO2 1.471e+00 1.471e+00 0.168 0.168 0.000 30.58 HCO3- 8.827e-04 8.541e-04 -3.054 -3.068 -0.014 25.03 CO3-2 6.277e-11 5.503e-11 -10.202 -10.259 -0.057 -2.98 H(0) 6.313e-40 H2 3.156e-40 3.157e-40 -39.501 -39.501 0.000 28.54 O(0) 5.918e-14 O2 2.959e-14 2.960e-14 -13.529 -13.529 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 142 atm) CH4(g) -117.93 -120.63 -2.70 CH4 CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359. H2(g) -36.40 -39.50 -3.10 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066. O2(g) -10.55 -13.53 -2.98 O2 Reaction step 23. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 176.48 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.86e-02 liters/mole P * Vm / RT: 0.35071 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.25 1.758e+02 0.309 1.953e+01 2.049e+01 9.600e-01 H2O(g) -0.17 6.691e-01 0.052 7.117e-02 7.798e-02 6.812e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.512e+00 1.510e+00 ----------------------------Description of solution---------------------------- pH = 3.055 Charge balance pe = 16.300 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 351 Density (g/cm3) = 1.02408 Activity of water = 0.974 Ionic strength = 9.097e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 2.202e-10 Total CO2 (mol/kg) = 1.512e+00 Temperature (deg C) = 25.00 Pressure (atm) = 176.48 Electrical balance (eq) = -2.199e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 40 Total H = 1.108565e+02 Total O = 5.844853e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.097e-04 8.808e-04 -3.041 -3.055 -0.014 0.00 OH- 1.337e-11 1.292e-11 -10.874 -10.889 -0.015 -3.46 H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.93 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -130.363 -130.362 0.000 32.22 C(4) 1.512e+00 CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 30.65 HCO3- 9.097e-04 8.799e-04 -3.041 -3.056 -0.014 25.13 CO3-2 6.538e-11 5.722e-11 -10.185 -10.242 -0.058 -2.75 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.949 -41.948 0.000 28.53 O(0) 4.317e-09 O2 2.159e-09 2.159e-09 -8.666 -8.666 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 176 atm) CH4(g) -127.70 -130.36 -2.67 CH4 CO2(g) 1.58 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309. H2(g) -38.85 -41.95 -3.10 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052. O2(g) -5.66 -8.67 -3.00 O2 Reaction step 24. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 221.42 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.65e-02 liters/mole P * Vm / RT: 0.42038 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.34 2.206e+02 0.269 2.049e+01 2.144e+01 9.538e-01 H2O(g) -0.06 8.709e-01 0.041 7.798e-02 8.468e-02 6.698e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.559e+00 1.556e+00 ----------------------------Description of solution---------------------------- pH = 3.039 Charge balance pe = 16.314 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 364 Density (g/cm3) = 1.02642 Activity of water = 0.973 Ionic strength = 9.435e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 2.201e-10 Total CO2 (mol/kg) = 1.559e+00 Temperature (deg C) = 25.00 Pressure (atm) = 221.42 Electrical balance (eq) = -2.198e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.108431e+02 Total O = 5.853427e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.435e-04 9.131e-04 -3.025 -3.039 -0.014 0.00 OH- 1.339e-11 1.293e-11 -10.873 -10.888 -0.015 -3.32 H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 17.89 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -130.370 -130.370 0.000 32.22 C(4) 1.559e+00 CO2 1.558e+00 1.558e+00 0.193 0.193 0.000 30.75 HCO3- 9.435e-04 9.121e-04 -3.025 -3.040 -0.015 25.26 CO3-2 6.885e-11 6.013e-11 -10.162 -10.221 -0.059 -2.45 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.969 -41.969 0.000 28.51 O(0) 4.318e-09 O2 2.159e-09 2.159e-09 -8.666 -8.666 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 221 atm) CH4(g) -127.75 -130.37 -2.62 CH4 CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269. H2(g) -38.87 -41.97 -3.10 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041. O2(g) -5.63 -8.67 -3.03 O2 Reaction step 25. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 278.60 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.45e-02 liters/mole P * Vm / RT: 0.50649 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.44 2.775e+02 0.238 2.144e+01 2.239e+01 9.476e-01 H2O(g) 0.05 1.129e+00 0.033 8.468e-02 9.110e-02 6.422e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.611e+00 1.609e+00 ----------------------------Description of solution---------------------------- pH = 3.021 Charge balance pe = 16.332 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 380 Density (g/cm3) = 1.02928 Activity of water = 0.973 Ionic strength = 9.854e-04 Mass of water (kg) = 9.983e-01 Total alkalinity (eq/kg) = 2.200e-10 Total CO2 (mol/kg) = 1.611e+00 Temperature (deg C) = 25.00 Pressure (atm) = 278.60 Electrical balance (eq) = -2.196e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.108302e+02 Total O = 5.863266e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.854e-04 9.532e-04 -3.006 -3.021 -0.014 0.00 OH- 1.344e-11 1.297e-11 -10.872 -10.887 -0.015 -3.13 H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.85 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -130.382 -130.382 0.000 32.22 C(4) 1.611e+00 CO2 1.610e+00 1.611e+00 0.207 0.207 0.000 30.86 HCO3- 9.854e-04 9.521e-04 -3.006 -3.021 -0.015 25.43 CO3-2 7.346e-11 6.400e-11 -10.134 -10.194 -0.060 -2.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.996 -41.996 0.000 28.48 O(0) 4.318e-09 O2 2.159e-09 2.160e-09 -8.666 -8.666 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 279 atm) CH4(g) -127.81 -130.38 -2.57 CH4 CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238. H2(g) -38.89 -42.00 -3.10 H2 H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033. O2(g) -5.60 -8.67 -3.07 O2 Reaction step 26. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 350.78 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.27e-02 liters/mole P * Vm / RT: 0.61193 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.54 3.493e+02 0.215 2.239e+01 2.333e+01 9.417e-01 H2O(g) 0.16 1.453e+00 0.027 9.110e-02 9.706e-02 5.959e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.670e+00 1.667e+00 ----------------------------Description of solution---------------------------- pH = 2.999 Charge balance pe = 16.352 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 400 Density (g/cm3) = 1.03276 Activity of water = 0.972 Ionic strength = 1.038e-03 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 2.197e-10 Total CO2 (mol/kg) = 1.670e+00 Temperature (deg C) = 25.00 Pressure (atm) = 350.78 Electrical balance (eq) = -2.193e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.108183e+02 Total O = 5.874340e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.038e-03 1.003e-03 -2.984 -2.999 -0.015 0.00 OH- 1.353e-11 1.305e-11 -10.869 -10.884 -0.016 -2.91 H2O 5.551e+01 9.716e-01 1.744 -0.013 0.000 17.79 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -130.399 -130.399 0.000 32.22 C(4) 1.670e+00 CO2 1.669e+00 1.669e+00 0.222 0.223 0.000 31.00 HCO3- 1.038e-03 1.002e-03 -2.984 -2.999 -0.015 25.62 CO3-2 7.961e-11 6.916e-11 -10.099 -10.160 -0.061 -1.63 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.029 -42.029 0.000 28.46 O(0) 4.319e-09 O2 2.159e-09 2.160e-09 -8.666 -8.666 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 351 atm) CH4(g) -127.90 -130.40 -2.50 CH4 CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215. H2(g) -38.93 -42.03 -3.10 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027. O2(g) -5.55 -8.67 -3.11 O2 Reaction step 27. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 441.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.10e-02 liters/mole P * Vm / RT: 0.74053 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.64 4.397e+02 0.199 2.333e+01 2.427e+01 9.364e-01 H2O(g) 0.27 1.854e+00 0.023 9.706e-02 1.023e-01 5.280e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.734e+00 1.731e+00 ----------------------------Description of solution---------------------------- pH = 2.973 Charge balance pe = 16.376 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 425 Density (g/cm3) = 1.03693 Activity of water = 0.971 Ionic strength = 1.103e-03 Mass of water (kg) = 9.981e-01 Total alkalinity (eq/kg) = 2.190e-10 Total CO2 (mol/kg) = 1.734e+00 Temperature (deg C) = 25.00 Pressure (atm) = 441.56 Electrical balance (eq) = -2.186e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108078e+02 Total O = 5.886539e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.103e-03 1.065e-03 -2.958 -2.973 -0.015 0.00 OH- 1.367e-11 1.318e-11 -10.864 -10.880 -0.016 -2.64 H2O 5.551e+01 9.705e-01 1.744 -0.013 0.000 17.73 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -130.423 -130.423 0.000 32.22 C(4) 1.734e+00 CO2 1.733e+00 1.733e+00 0.239 0.239 0.000 31.16 HCO3- 1.103e-03 1.064e-03 -2.958 -2.973 -0.016 25.86 CO3-2 8.791e-11 7.610e-11 -10.056 -10.119 -0.063 -1.09 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.071 -42.071 0.000 28.42 O(0) 4.319e-09 O2 2.160e-09 2.160e-09 -8.666 -8.666 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 442 atm) CH4(g) -128.00 -130.42 -2.42 CH4 CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199. H2(g) -38.97 -42.07 -3.10 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023. O2(g) -5.50 -8.67 -3.17 O2 Reaction step 28. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 555.67 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.95e-02 liters/mole P * Vm / RT: 0.89740 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.74 5.533e+02 0.191 2.427e+01 2.520e+01 9.324e-01 H2O(g) 0.37 2.342e+00 0.019 1.023e-01 1.067e-01 4.352e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.802e+00 1.798e+00 ----------------------------Description of solution---------------------------- pH = 2.942 Charge balance pe = 16.405 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 456 Density (g/cm3) = 1.04192 Activity of water = 0.969 Ionic strength = 1.184e-03 Mass of water (kg) = 9.981e-01 Total alkalinity (eq/kg) = 2.185e-10 Total CO2 (mol/kg) = 1.802e+00 Temperature (deg C) = 25.00 Pressure (atm) = 555.67 Electrical balance (eq) = -2.181e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.107991e+02 Total O = 5.899625e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.184e-03 1.143e-03 -2.927 -2.942 -0.016 0.00 OH- 1.389e-11 1.337e-11 -10.857 -10.874 -0.016 -2.33 H2O 5.551e+01 9.693e-01 1.744 -0.014 0.000 17.65 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -130.456 -130.456 0.000 32.22 C(4) 1.802e+00 CO2 1.801e+00 1.801e+00 0.255 0.256 0.000 31.35 HCO3- 1.184e-03 1.141e-03 -2.927 -2.943 -0.016 26.15 CO3-2 9.929e-11 8.559e-11 -10.003 -10.068 -0.064 -0.45 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.123 -42.123 0.000 28.38 O(0) 4.319e-09 O2 2.160e-09 2.160e-09 -8.666 -8.665 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 556 atm) CH4(g) -128.14 -130.46 -2.32 CH4 CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191. H2(g) -39.02 -42.12 -3.10 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019. O2(g) -5.43 -8.67 -3.24 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ USE solution 1 USE gas_phase 1 USE reaction 1 REACTION_TEMPERATURE 2 50 USER_GRAPH 2 -headings 50.oC END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), but is not in solution or other phases. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 0.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.18e+02 liters/mole P * Vm / RT: 0.99847 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00 H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.631 Charge balance pe = -0.943 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 0 Density (g/cm3) = 0.98799 Activity of water = 1.000 Ionic strength = 2.341e-07 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.208e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 50.00 Pressure (atm) = 0.12 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 17 Total H = 1.110033e+02 Total O = 5.550163e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.342e-07 2.341e-07 -6.630 -6.631 -0.000 -3.72 H+ 2.340e-07 2.339e-07 -6.631 -6.631 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23 H(0) 4.726e-15 H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -55.683 -55.683 0.000 31.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 0 atm) H2(g) -11.49 -14.63 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998. O2(g) -52.65 -55.68 -3.03 O2 Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 17.01 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.44e+00 liters/mole P * Vm / RT: 0.92377 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.23 1.687e+01 0.928 0.000e+00 6.887e-01 6.887e-01 H2O(g) -0.85 1.398e-01 0.873 4.591e-03 5.709e-03 1.118e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.114e-01 3.113e-01 ----------------------------Description of solution---------------------------- pH = 3.395 Charge balance pe = 2.292 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 260 Density (g/cm3) = 0.99447 Activity of water = 0.995 Ionic strength = 4.122e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.204e-10 Total CO2 (mol/kg) = 3.114e-01 Temperature (deg C) = 50.00 Pressure (atm) = 17.01 Electrical balance (eq) = -2.204e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.110010e+02 Total O = 5.612319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.122e-04 4.026e-04 -3.385 -3.395 -0.010 0.00 OH- 1.405e-10 1.371e-10 -9.852 -9.863 -0.011 -3.64 H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.22 C(-4) 1.383e-25 CH4 1.383e-25 1.383e-25 -24.859 -24.859 0.000 32.22 C(4) 3.114e-01 CO2 3.110e-01 3.110e-01 -0.507 -0.507 0.000 25.53 HCO3- 4.122e-04 4.024e-04 -3.385 -3.395 -0.010 25.24 CO3-2 7.492e-11 6.804e-11 -10.125 -10.167 -0.042 -2.97 H(0) 4.678e-15 H2 2.339e-15 2.339e-15 -14.631 -14.631 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -55.693 -55.693 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 17 atm) CH4(g) -21.89 -24.86 -2.97 CH4 CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928. H2(g) -11.49 -14.63 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873. O2(g) -52.65 -55.69 -3.04 O2 Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 32.76 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.87e-01 liters/mole P * Vm / RT: 0.84874 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.51 3.260e+01 0.864 6.887e-01 1.448e+00 7.598e-01 H2O(g) -0.79 1.613e-01 0.762 5.709e-03 7.169e-03 1.460e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.516e-01 5.516e-01 ----------------------------Description of solution---------------------------- pH = 3.269 Charge balance pe = 2.388 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 348 Density (g/cm3) = 0.99943 Activity of water = 0.991 Ionic strength = 5.526e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.206e-10 Total CO2 (mol/kg) = 5.516e-01 Temperature (deg C) = 50.00 Pressure (atm) = 32.76 Electrical balance (eq) = -2.206e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109981e+02 Total O = 5.660216e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.526e-04 5.379e-04 -3.258 -3.269 -0.012 0.00 OH- 1.065e-10 1.035e-10 -9.973 -9.985 -0.012 -3.58 H2O 5.551e+01 9.906e-01 1.744 -0.004 0.000 18.21 C(-4) 4.132e-25 CH4 4.132e-25 4.133e-25 -24.384 -24.384 0.000 32.22 C(4) 5.516e-01 CO2 5.511e-01 5.511e-01 -0.259 -0.259 0.000 25.68 HCO3- 5.526e-04 5.375e-04 -3.258 -3.270 -0.012 25.29 CO3-2 7.728e-11 6.917e-11 -10.112 -10.160 -0.048 -2.83 H(0) 5.263e-15 H2 2.632e-15 2.632e-15 -14.580 -14.580 0.000 28.57 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -55.812 -55.812 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 33 atm) CH4(g) -21.43 -24.38 -2.96 CH4 CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864. H2(g) -11.44 -14.58 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762. O2(g) -52.76 -55.81 -3.05 O2 Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 46.91 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.39e-01 liters/mole P * Vm / RT: 0.77598 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.67 4.672e+01 0.809 1.448e+00 2.270e+00 8.220e-01 H2O(g) -0.73 1.860e-01 0.665 7.169e-03 9.040e-03 1.871e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.297e-01 7.295e-01 ----------------------------Description of solution---------------------------- pH = 3.207 Charge balance pe = 2.410 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 403 Density (g/cm3) = 1.00312 Activity of water = 0.988 Ionic strength = 6.390e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 2.205e-10 Total CO2 (mol/kg) = 7.297e-01 Temperature (deg C) = 50.00 Pressure (atm) = 46.91 Electrical balance (eq) = -2.205e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.109944e+02 Total O = 5.695624e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.390e-04 6.209e-04 -3.194 -3.207 -0.013 0.00 OH- 9.320e-11 9.043e-11 -10.031 -10.044 -0.013 -3.53 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.20 C(-4) 1.140e-24 CH4 1.140e-24 1.140e-24 -23.943 -23.943 0.000 32.22 C(4) 7.297e-01 CO2 7.290e-01 7.291e-01 -0.137 -0.137 0.000 25.82 HCO3- 6.390e-04 6.203e-04 -3.194 -3.207 -0.013 25.34 CO3-2 7.905e-11 7.020e-11 -10.102 -10.154 -0.052 -2.71 H(0) 6.255e-15 H2 3.127e-15 3.128e-15 -14.505 -14.505 0.000 28.57 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -55.977 -55.977 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 47 atm) CH4(g) -21.00 -23.94 -2.94 CH4 CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809. H2(g) -11.37 -14.50 -3.14 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665. O2(g) -52.92 -55.98 -3.06 O2 Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 59.16 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.17e-01 liters/mole P * Vm / RT: 0.70724 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.77 5.895e+01 0.763 2.270e+00 3.143e+00 8.727e-01 H2O(g) -0.67 2.136e-01 0.583 9.040e-03 1.139e-02 2.350e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.571e-01 8.569e-01 ----------------------------Description of solution---------------------------- pH = 3.171 Charge balance pe = 2.166 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 438 Density (g/cm3) = 1.00578 Activity of water = 0.985 Ionic strength = 6.957e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 2.208e-10 Total CO2 (mol/kg) = 8.571e-01 Temperature (deg C) = 50.00 Pressure (atm) = 59.16 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.109897e+02 Total O = 5.720858e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.957e-04 6.752e-04 -3.158 -3.171 -0.013 0.00 OH- 8.648e-11 8.380e-11 -10.063 -10.077 -0.014 -3.48 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.19 C(-4) 2.310e-22 CH4 2.310e-22 2.310e-22 -21.636 -21.636 0.000 32.22 C(4) 8.571e-01 CO2 8.564e-01 8.565e-01 -0.067 -0.067 0.000 25.93 HCO3- 6.957e-04 6.745e-04 -3.158 -3.171 -0.013 25.37 CO3-2 8.045e-11 7.110e-11 -10.094 -10.148 -0.054 -2.61 H(0) 2.246e-14 H2 1.123e-14 1.123e-14 -13.950 -13.950 0.000 28.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.100 -57.100 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 59 atm) CH4(g) -18.70 -21.64 -2.93 CH4 CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763. H2(g) -10.81 -13.95 -3.14 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583. O2(g) -54.03 -57.10 -3.06 O2 Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 69.46 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.46e-01 liters/mole P * Vm / RT: 0.64379 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.84 6.921e+01 0.724 3.143e+00 4.054e+00 9.112e-01 H2O(g) -0.61 2.438e-01 0.513 1.139e-02 1.428e-02 2.890e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.459e-01 9.456e-01 ----------------------------Description of solution---------------------------- pH = 3.148 Charge balance pe = 2.534 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 462 Density (g/cm3) = 1.00768 Activity of water = 0.984 Ionic strength = 7.336e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 2.207e-10 Total CO2 (mol/kg) = 9.459e-01 Temperature (deg C) = 50.00 Pressure (atm) = 69.46 Electrical balance (eq) = -2.207e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109839e+02 Total O = 5.738322e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.336e-04 7.114e-04 -3.135 -3.148 -0.013 0.00 OH- 8.269e-11 8.007e-11 -10.083 -10.097 -0.014 -3.45 H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.18 C(-4) 4.295e-25 CH4 4.295e-25 4.296e-25 -24.367 -24.367 0.000 32.22 C(4) 9.459e-01 CO2 9.452e-01 9.453e-01 -0.024 -0.024 0.000 26.03 HCO3- 7.336e-04 7.107e-04 -3.135 -3.148 -0.014 25.41 CO3-2 8.157e-11 7.186e-11 -10.088 -10.143 -0.055 -2.53 H(0) 4.514e-15 H2 2.257e-15 2.258e-15 -14.646 -14.646 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -55.716 -55.716 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 69 atm) CH4(g) -21.44 -24.37 -2.92 CH4 CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724. H2(g) -11.51 -14.65 -3.14 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513. O2(g) -52.65 -55.72 -3.07 O2 Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 77.92 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.00e-01 liters/mole P * Vm / RT: 0.58640 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.89 7.765e+01 0.693 4.054e+00 4.993e+00 9.391e-01 H2O(g) -0.56 2.762e-01 0.455 1.428e-02 1.776e-02 3.484e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.007e+00 1.007e+00 ----------------------------Description of solution---------------------------- pH = 3.133 Charge balance pe = 2.469 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 478 Density (g/cm3) = 1.00901 Activity of water = 0.983 Ionic strength = 7.592e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 2.207e-10 Total CO2 (mol/kg) = 1.007e+00 Temperature (deg C) = 50.00 Pressure (atm) = 77.92 Electrical balance (eq) = -2.207e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109769e+02 Total O = 5.750161e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.592e-04 7.359e-04 -3.120 -3.133 -0.014 0.00 OH- 8.044e-11 7.785e-11 -10.095 -10.109 -0.014 -3.42 H2O 5.551e+01 9.829e-01 1.744 -0.008 0.000 18.17 C(-4) 1.965e-24 CH4 1.965e-24 1.965e-24 -23.707 -23.707 0.000 32.22 C(4) 1.007e+00 CO2 1.006e+00 1.006e+00 0.003 0.003 0.000 26.11 HCO3- 7.592e-04 7.352e-04 -3.120 -3.134 -0.014 25.43 CO3-2 8.246e-11 7.250e-11 -10.084 -10.140 -0.056 -2.47 H(0) 6.459e-15 H2 3.229e-15 3.230e-15 -14.491 -14.491 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -56.036 -56.036 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 78 atm) CH4(g) -20.79 -23.71 -2.92 CH4 CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693. H2(g) -11.35 -14.49 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455. O2(g) -52.96 -56.04 -3.08 O2 Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 84.81 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.67e-01 liters/mole P * Vm / RT: 0.53543 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.93 8.450e+01 0.668 4.993e+00 5.952e+00 9.582e-01 H2O(g) -0.51 3.108e-01 0.406 1.776e-02 2.189e-02 4.125e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.049e+00 1.048e+00 ----------------------------Description of solution---------------------------- pH = 3.123 Charge balance pe = 2.239 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 489 Density (g/cm3) = 1.00995 Activity of water = 0.982 Ionic strength = 7.768e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 2.208e-10 Total CO2 (mol/kg) = 1.049e+00 Temperature (deg C) = 50.00 Pressure (atm) = 84.81 Electrical balance (eq) = -2.207e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.109687e+02 Total O = 5.758104e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.768e-04 7.526e-04 -3.110 -3.123 -0.014 0.00 OH- 7.906e-11 7.649e-11 -10.102 -10.116 -0.014 -3.39 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.17 C(-4) 1.680e-22 CH4 1.680e-22 1.680e-22 -21.775 -21.775 0.000 32.22 C(4) 1.049e+00 CO2 1.048e+00 1.048e+00 0.020 0.020 0.000 26.18 HCO3- 7.768e-04 7.519e-04 -3.110 -3.124 -0.014 25.45 CO3-2 8.316e-11 7.302e-11 -10.080 -10.137 -0.056 -2.41 H(0) 1.934e-14 H2 9.671e-15 9.673e-15 -14.015 -14.014 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -56.995 -56.995 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 85 atm) CH4(g) -18.86 -21.77 -2.91 CH4 CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668. H2(g) -10.88 -14.01 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406. O2(g) -53.91 -56.99 -3.08 O2 Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 90.48 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.44e-01 liters/mole P * Vm / RT: 0.49099 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.95 9.013e+01 0.648 5.952e+00 6.922e+00 9.708e-01 H2O(g) -0.46 3.475e-01 0.365 2.189e-02 2.669e-02 4.804e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.078e+00 1.078e+00 ----------------------------Description of solution---------------------------- pH = 3.117 Charge balance pe = 2.198 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 496 Density (g/cm3) = 1.01063 Activity of water = 0.982 Ionic strength = 7.891e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 2.208e-10 Total CO2 (mol/kg) = 1.078e+00 Temperature (deg C) = 50.00 Pressure (atm) = 90.48 Electrical balance (eq) = -2.207e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 Total H = 1.109590e+02 Total O = 5.763458e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.891e-04 7.645e-04 -3.103 -3.117 -0.014 0.00 OH- 7.817e-11 7.560e-11 -10.107 -10.121 -0.014 -3.37 H2O 5.551e+01 9.817e-01 1.744 -0.008 0.000 18.16 C(-4) 4.168e-22 CH4 4.168e-22 4.169e-22 -21.380 -21.380 0.000 32.22 C(4) 1.078e+00 CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 26.23 HCO3- 7.891e-04 7.637e-04 -3.103 -3.117 -0.014 25.47 CO3-2 8.373e-11 7.344e-11 -10.077 -10.134 -0.057 -2.37 H(0) 2.401e-14 H2 1.201e-14 1.201e-14 -13.921 -13.921 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.188 -57.188 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 90 atm) CH4(g) -18.48 -21.38 -2.90 CH4 CO2(g) 1.70 0.03 -1.67 CO2 Pressure 90.1 atm, phi 0.648. H2(g) -10.78 -13.92 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365. O2(g) -54.10 -57.19 -3.08 O2 Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 95.31 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.26e-01 liters/mole P * Vm / RT: 0.45304 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.98 9.492e+01 0.630 6.922e+00 7.901e+00 9.787e-01 H2O(g) -0.41 3.869e-01 0.328 2.669e-02 3.221e-02 5.513e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.100e+00 1.099e+00 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance pe = 2.131 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 502 Density (g/cm3) = 1.01115 Activity of water = 0.981 Ionic strength = 7.983e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 2.208e-10 Total CO2 (mol/kg) = 1.100e+00 Temperature (deg C) = 50.00 Pressure (atm) = 95.31 Electrical balance (eq) = -2.206e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 Total H = 1.109480e+02 Total O = 5.767171e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.983e-04 7.733e-04 -3.098 -3.112 -0.014 0.00 OH- 7.756e-11 7.501e-11 -10.110 -10.125 -0.015 -3.36 H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.16 C(-4) 1.584e-21 CH4 1.584e-21 1.585e-21 -20.800 -20.800 0.000 32.22 C(4) 1.100e+00 CO2 1.099e+00 1.099e+00 0.041 0.041 0.000 26.27 HCO3- 7.983e-04 7.725e-04 -3.098 -3.112 -0.014 25.49 CO3-2 8.420e-11 7.381e-11 -10.075 -10.132 -0.057 -2.33 H(0) 3.324e-14 H2 1.662e-14 1.662e-14 -13.779 -13.779 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.475 -57.475 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 95 atm) CH4(g) -17.90 -20.80 -2.90 CH4 CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630. H2(g) -10.64 -13.78 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328. O2(g) -54.39 -57.48 -3.09 O2 Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 99.73 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.12e-01 liters/mole P * Vm / RT: 0.42149 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.00 9.930e+01 0.614 7.901e+00 8.884e+00 9.831e-01 H2O(g) -0.37 4.297e-01 0.296 3.221e-02 3.845e-02 6.244e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.117e+00 1.116e+00 ----------------------------Description of solution---------------------------- pH = 3.108 Charge balance pe = 2.087 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 507 Density (g/cm3) = 1.01158 Activity of water = 0.981 Ionic strength = 8.058e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 2.207e-10 Total CO2 (mol/kg) = 1.117e+00 Temperature (deg C) = 50.00 Pressure (atm) = 99.73 Electrical balance (eq) = -2.206e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 Total H = 1.109355e+02 Total O = 5.769921e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.058e-04 7.804e-04 -3.094 -3.108 -0.014 0.00 OH- 7.711e-11 7.456e-11 -10.113 -10.127 -0.015 -3.34 H2O 5.551e+01 9.810e-01 1.744 -0.008 0.000 18.16 C(-4) 3.880e-21 CH4 3.880e-21 3.881e-21 -20.411 -20.411 0.000 32.22 C(4) 1.117e+00 CO2 1.116e+00 1.116e+00 0.048 0.048 0.000 26.31 HCO3- 8.058e-04 7.796e-04 -3.094 -3.108 -0.014 25.50 CO3-2 8.463e-11 7.415e-11 -10.072 -10.130 -0.057 -2.30 H(0) 4.129e-14 H2 2.065e-14 2.065e-14 -13.685 -13.685 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.668 -57.667 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 100 atm) CH4(g) -17.52 -20.41 -2.90 CH4 CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614. H2(g) -10.55 -13.69 -3.14 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296. O2(g) -54.58 -57.67 -3.09 O2 Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 104.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.01e-01 liters/mole P * Vm / RT: 0.39627 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.02 1.037e+02 0.599 8.884e+00 9.869e+00 9.852e-01 H2O(g) -0.32 4.774e-01 0.268 3.845e-02 4.543e-02 6.985e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.131e+00 1.131e+00 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance pe = 2.113 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 511 Density (g/cm3) = 1.01198 Activity of water = 0.981 Ionic strength = 8.125e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 2.210e-10 Total CO2 (mol/kg) = 1.131e+00 Temperature (deg C) = 50.00 Pressure (atm) = 104.19 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.109216e+02 Total O = 5.772189e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.125e-04 7.868e-04 -3.090 -3.104 -0.014 0.00 OH- 7.674e-11 7.420e-11 -10.115 -10.130 -0.015 -3.32 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15 C(-4) 2.563e-21 CH4 2.563e-21 2.564e-21 -20.591 -20.591 0.000 32.22 C(4) 1.131e+00 CO2 1.131e+00 1.131e+00 0.053 0.053 0.000 26.35 HCO3- 8.125e-04 7.860e-04 -3.090 -3.105 -0.014 25.51 CO3-2 8.507e-11 7.449e-11 -10.070 -10.128 -0.058 -2.27 H(0) 3.699e-14 H2 1.849e-14 1.850e-14 -13.733 -13.733 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.576 -57.576 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 104 atm) CH4(g) -17.70 -20.59 -2.89 CH4 CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599. H2(g) -10.60 -13.73 -3.14 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268. O2(g) -54.48 -57.58 -3.09 O2 Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 109.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.17e-02 liters/mole P * Vm / RT: 0.37734 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.04 1.086e+02 0.582 9.869e+00 1.085e+01 9.855e-01 H2O(g) -0.27 5.319e-01 0.241 4.543e-02 5.316e-02 7.726e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.146e+00 1.145e+00 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 2.120 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 515 Density (g/cm3) = 1.01238 Activity of water = 0.981 Ionic strength = 8.193e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 2.212e-10 Total CO2 (mol/kg) = 1.146e+00 Temperature (deg C) = 50.00 Pressure (atm) = 109.15 Electrical balance (eq) = -2.210e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.109061e+02 Total O = 5.774322e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.193e-04 7.933e-04 -3.087 -3.101 -0.014 0.00 OH- 7.641e-11 7.386e-11 -10.117 -10.132 -0.015 -3.31 H2O 5.551e+01 9.805e-01 1.744 -0.009 0.000 18.15 C(-4) 2.420e-21 CH4 2.420e-21 2.420e-21 -20.616 -20.616 0.000 32.22 C(4) 1.146e+00 CO2 1.145e+00 1.146e+00 0.059 0.059 0.000 26.40 HCO3- 8.193e-04 7.924e-04 -3.087 -3.101 -0.014 25.53 CO3-2 8.554e-11 7.487e-11 -10.068 -10.126 -0.058 -2.23 H(0) 3.621e-14 H2 1.811e-14 1.811e-14 -13.742 -13.742 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.562 -57.562 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 109 atm) CH4(g) -17.73 -20.62 -2.89 CH4 CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582. H2(g) -10.61 -13.74 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241. O2(g) -54.47 -57.56 -3.09 O2 Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 115.11 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.40e-02 liters/mole P * Vm / RT: 0.36473 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.06 1.145e+02 0.563 1.085e+01 1.184e+01 9.845e-01 H2O(g) -0.22 5.959e-01 0.216 5.316e-02 6.161e-02 8.453e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.162e+00 1.161e+00 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance pe = 2.017 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 520 Density (g/cm3) = 1.01284 Activity of water = 0.980 Ionic strength = 8.267e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 2.213e-10 Total CO2 (mol/kg) = 1.162e+00 Temperature (deg C) = 50.00 Pressure (atm) = 115.11 Electrical balance (eq) = -2.210e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.108892e+02 Total O = 5.776576e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.267e-04 8.003e-04 -3.083 -3.097 -0.014 0.00 OH- 7.608e-11 7.354e-11 -10.119 -10.133 -0.015 -3.29 H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.14 C(-4) 1.762e-20 CH4 1.762e-20 1.763e-20 -19.754 -19.754 0.000 32.22 C(4) 1.162e+00 CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 26.45 HCO3- 8.267e-04 7.995e-04 -3.083 -3.097 -0.015 25.55 CO3-2 8.611e-11 7.533e-11 -10.065 -10.123 -0.058 -2.19 H(0) 5.904e-14 H2 2.952e-14 2.952e-14 -13.530 -13.530 0.000 28.53 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.992 -57.992 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 115 atm) CH4(g) -16.87 -19.75 -2.88 CH4 CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563. H2(g) -10.39 -13.53 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216. O2(g) -54.89 -57.99 -3.10 O2 Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 122.59 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.76e-02 liters/mole P * Vm / RT: 0.35858 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.09 1.219e+02 0.541 1.184e+01 1.282e+01 9.826e-01 H2O(g) -0.17 6.729e-01 0.192 6.161e-02 7.076e-02 9.149e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.180e+00 1.178e+00 ----------------------------Description of solution---------------------------- pH = 3.092 Charge balance pe = 2.114 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 525 Density (g/cm3) = 1.01337 Activity of water = 0.980 Ionic strength = 8.352e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 2.212e-10 Total CO2 (mol/kg) = 1.180e+00 Temperature (deg C) = 50.00 Pressure (atm) = 122.59 Electrical balance (eq) = -2.209e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.108709e+02 Total O = 5.779145e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.352e-04 8.085e-04 -3.078 -3.092 -0.014 0.00 OH- 7.575e-11 7.320e-11 -10.121 -10.135 -0.015 -3.26 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.14 C(-4) 3.222e-21 CH4 3.222e-21 3.223e-21 -20.492 -20.492 0.000 32.22 C(4) 1.180e+00 CO2 1.179e+00 1.179e+00 0.071 0.071 0.000 26.52 HCO3- 8.352e-04 8.076e-04 -3.078 -3.093 -0.015 25.57 CO3-2 8.683e-11 7.591e-11 -10.061 -10.120 -0.058 -2.13 H(0) 3.825e-14 H2 1.913e-14 1.913e-14 -13.718 -13.718 0.000 28.53 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.622 -57.622 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 123 atm) CH4(g) -17.62 -20.49 -2.88 CH4 CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541. H2(g) -10.58 -13.72 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192. O2(g) -54.52 -57.62 -3.10 O2 Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 132.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.20e-02 liters/mole P * Vm / RT: 0.35909 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.799e-01 H2O(g) -0.12 7.671e-01 0.170 7.076e-02 8.056e-02 9.798e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.200e+00 1.198e+00 ----------------------------Description of solution---------------------------- pH = 3.087 Charge balance pe = 2.090 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 532 Density (g/cm3) = 1.01401 Activity of water = 0.980 Ionic strength = 8.454e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 2.212e-10 Total CO2 (mol/kg) = 1.200e+00 Temperature (deg C) = 50.00 Pressure (atm) = 132.19 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.108513e+02 Total O = 5.782185e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.454e-04 8.182e-04 -3.073 -3.087 -0.014 0.00 OH- 7.540e-11 7.286e-11 -10.123 -10.138 -0.015 -3.23 H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.13 C(-4) 5.480e-21 CH4 5.480e-21 5.481e-21 -20.261 -20.261 0.000 32.22 C(4) 1.200e+00 CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 26.61 HCO3- 8.454e-04 8.173e-04 -3.073 -3.088 -0.015 25.60 CO3-2 8.775e-11 7.666e-11 -10.057 -10.115 -0.059 -2.06 H(0) 4.320e-14 H2 2.160e-14 2.161e-14 -13.666 -13.665 0.000 28.53 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.736 -57.736 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 132 atm) CH4(g) -17.39 -20.26 -2.87 CH4 CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516. H2(g) -10.53 -13.67 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170. O2(g) -54.63 -57.74 -3.11 O2 Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 144.55 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.73e-02 liters/mole P * Vm / RT: 0.36659 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.16 1.437e+02 0.488 1.380e+01 1.478e+01 9.766e-01 H2O(g) -0.05 8.840e-01 0.148 8.056e-02 9.094e-02 1.038e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.224e+00 1.221e+00 ----------------------------Description of solution---------------------------- pH = 3.081 Charge balance pe = 2.007 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 539 Density (g/cm3) = 1.01478 Activity of water = 0.979 Ionic strength = 8.577e-04 Mass of water (kg) = 9.983e-01 Total alkalinity (eq/kg) = 2.215e-10 Total CO2 (mol/kg) = 1.224e+00 Temperature (deg C) = 50.00 Pressure (atm) = 144.55 Electrical balance (eq) = -2.211e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 61 Total H = 1.108306e+02 Total O = 5.785824e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.577e-04 8.299e-04 -3.067 -3.081 -0.014 0.00 OH- 7.505e-11 7.250e-11 -10.125 -10.140 -0.015 -3.19 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.12 C(-4) 2.858e-20 CH4 2.858e-20 2.859e-20 -19.544 -19.544 0.000 32.22 C(4) 1.224e+00 CO2 1.223e+00 1.223e+00 0.087 0.087 0.000 26.72 HCO3- 8.577e-04 8.290e-04 -3.067 -3.081 -0.015 25.63 CO3-2 8.893e-11 7.763e-11 -10.051 -10.110 -0.059 -1.97 H(0) 6.441e-14 H2 3.220e-14 3.221e-14 -13.492 -13.492 0.000 28.52 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.094 -58.094 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 145 atm) CH4(g) -16.69 -19.54 -2.86 CH4 CO2(g) 1.74 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488. H2(g) -10.36 -13.49 -3.14 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148. O2(g) -54.98 -58.09 -3.12 O2 Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 160.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.31e-02 liters/mole P * Vm / RT: 0.38152 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.20 1.594e+02 0.457 1.478e+01 1.575e+01 9.728e-01 H2O(g) 0.01 1.030e+00 0.129 9.094e-02 1.018e-01 1.087e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.251e+00 1.249e+00 ----------------------------Description of solution---------------------------- pH = 3.074 Charge balance pe = 1.989 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 548 Density (g/cm3) = 1.01572 Activity of water = 0.979 Ionic strength = 8.725e-04 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 2.284e-10 Total CO2 (mol/kg) = 1.251e+00 Temperature (deg C) = 50.00 Pressure (atm) = 160.38 Electrical balance (eq) = -2.280e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 55 Total H = 1.108088e+02 Total O = 5.790177e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.725e-04 8.440e-04 -3.059 -3.074 -0.014 0.00 OH- 7.469e-11 7.213e-11 -10.127 -10.142 -0.015 -3.14 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.11 C(-4) 4.559e-20 CH4 4.559e-20 4.560e-20 -19.341 -19.341 0.000 32.22 C(4) 1.251e+00 CO2 1.250e+00 1.250e+00 0.097 0.097 0.000 26.86 HCO3- 8.725e-04 8.431e-04 -3.059 -3.074 -0.015 25.68 CO3-2 9.046e-11 7.888e-11 -10.044 -10.103 -0.059 -1.86 H(0) 7.117e-14 H2 3.559e-14 3.559e-14 -13.449 -13.449 0.000 28.51 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.194 -58.194 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 160 atm) CH4(g) -16.50 -19.34 -2.84 CH4 CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457. H2(g) -10.31 -13.45 -3.14 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129. O2(g) -55.07 -58.19 -3.12 O2 Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 180.54 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.94e-02 liters/mole P * Vm / RT: 0.40446 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.25 1.793e+02 0.426 1.575e+01 1.672e+01 9.686e-01 H2O(g) 0.08 1.213e+00 0.111 1.018e-01 1.131e-01 1.125e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.283e+00 1.280e+00 ----------------------------Description of solution---------------------------- pH = 3.065 Charge balance pe = 2.068 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 560 Density (g/cm3) = 1.01686 Activity of water = 0.978 Ionic strength = 8.903e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 2.289e-10 Total CO2 (mol/kg) = 1.283e+00 Temperature (deg C) = 50.00 Pressure (atm) = 180.54 Electrical balance (eq) = -2.284e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 70 Total H = 1.107863e+02 Total O = 5.795340e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.903e-04 8.610e-04 -3.050 -3.065 -0.015 0.00 OH- 7.435e-11 7.178e-11 -10.129 -10.144 -0.015 -3.07 H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.09 C(-4) 1.228e-20 CH4 1.228e-20 1.229e-20 -19.911 -19.911 0.000 32.22 C(4) 1.283e+00 CO2 1.282e+00 1.282e+00 0.108 0.108 0.000 27.03 HCO3- 8.903e-04 8.601e-04 -3.050 -3.065 -0.015 25.74 CO3-2 9.243e-11 8.050e-11 -10.034 -10.094 -0.060 -1.71 H(0) 5.023e-14 H2 2.512e-14 2.512e-14 -13.600 -13.600 0.000 28.51 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.909 -57.909 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 181 atm) CH4(g) -17.09 -19.91 -2.82 CH4 CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426. H2(g) -10.46 -13.60 -3.14 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111. O2(g) -54.77 -57.91 -3.14 O2 Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 205.97 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.62e-02 liters/mole P * Vm / RT: 0.43616 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.31 2.045e+02 0.395 1.672e+01 1.768e+01 9.640e-01 H2O(g) 0.16 1.441e+00 0.095 1.131e-01 1.246e-01 1.149e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.319e+00 1.316e+00 ----------------------------Description of solution---------------------------- pH = 3.055 Charge balance pe = 2.010 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 573 Density (g/cm3) = 1.01821 Activity of water = 0.978 Ionic strength = 9.117e-04 Mass of water (kg) = 9.977e-01 Total alkalinity (eq/kg) = 2.292e-10 Total CO2 (mol/kg) = 1.319e+00 Temperature (deg C) = 50.00 Pressure (atm) = 205.97 Electrical balance (eq) = -2.287e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 77 Total H = 1.107633e+02 Total O = 5.801399e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.117e-04 8.815e-04 -3.040 -3.055 -0.015 0.00 OH- 7.404e-11 7.145e-11 -10.131 -10.146 -0.015 -2.99 H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.07 C(-4) 4.319e-20 CH4 4.319e-20 4.320e-20 -19.365 -19.364 0.000 32.22 C(4) 1.319e+00 CO2 1.318e+00 1.319e+00 0.120 0.120 0.000 27.25 HCO3- 9.117e-04 8.805e-04 -3.040 -3.055 -0.015 25.81 CO3-2 9.494e-11 8.258e-11 -10.023 -10.083 -0.061 -1.53 H(0) 6.708e-14 H2 3.354e-14 3.355e-14 -13.474 -13.474 0.000 28.49 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.183 -58.183 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 206 atm) CH4(g) -16.56 -19.36 -2.80 CH4 CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395. H2(g) -10.34 -13.47 -3.14 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095. O2(g) -55.03 -58.18 -3.15 O2 Reaction step 21. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 237.81 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.33e-02 liters/mole P * Vm / RT: 0.47756 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.37 2.361e+02 0.365 1.768e+01 1.864e+01 9.591e-01 H2O(g) 0.24 1.724e+00 0.081 1.246e-01 1.361e-01 1.157e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.360e+00 1.357e+00 ----------------------------Description of solution---------------------------- pH = 3.043 Charge balance pe = 1.982 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 589 Density (g/cm3) = 1.01982 Activity of water = 0.977 Ionic strength = 9.375e-04 Mass of water (kg) = 9.975e-01 Total alkalinity (eq/kg) = 2.294e-10 Total CO2 (mol/kg) = 1.360e+00 Temperature (deg C) = 50.00 Pressure (atm) = 237.81 Electrical balance (eq) = -2.289e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 88 Total H = 1.107402e+02 Total O = 5.808417e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.375e-04 9.060e-04 -3.028 -3.043 -0.015 0.00 OH- 7.377e-11 7.117e-11 -10.132 -10.148 -0.016 -2.89 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05 C(-4) 8.896e-20 CH4 8.896e-20 8.898e-20 -19.051 -19.051 0.000 32.22 C(4) 1.360e+00 CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 27.52 HCO3- 9.375e-04 9.050e-04 -3.028 -3.043 -0.015 25.90 CO3-2 9.815e-11 8.524e-11 -10.008 -10.069 -0.061 -1.31 H(0) 7.794e-14 H2 3.897e-14 3.898e-14 -13.409 -13.409 0.000 28.48 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.341 -58.341 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 238 atm) CH4(g) -16.28 -19.05 -2.77 CH4 CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365. H2(g) -10.27 -13.41 -3.14 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081. O2(g) -55.17 -58.34 -3.17 O2 Reaction step 22. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 277.42 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.06e-02 liters/mole P * Vm / RT: 0.52985 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.44 2.753e+02 0.338 1.864e+01 1.960e+01 9.542e-01 H2O(g) 0.32 2.074e+00 0.069 1.361e-01 1.476e-01 1.146e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.407e+00 1.403e+00 ----------------------------Description of solution---------------------------- pH = 3.029 Charge balance pe = 1.900 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 608 Density (g/cm3) = 1.02170 Activity of water = 0.976 Ionic strength = 9.683e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 2.301e-10 Total CO2 (mol/kg) = 1.407e+00 Temperature (deg C) = 50.00 Pressure (atm) = 277.42 Electrical balance (eq) = -2.295e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 121 Total H = 1.107173e+02 Total O = 5.816425e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.683e-04 9.355e-04 -3.014 -3.029 -0.015 0.00 OH- 7.358e-11 7.095e-11 -10.133 -10.149 -0.016 -2.76 H2O 5.551e+01 9.761e-01 1.744 -0.011 0.000 18.02 C(-4) 5.035e-19 CH4 5.035e-19 5.036e-19 -18.298 -18.298 0.000 32.22 C(4) 1.407e+00 CO2 1.406e+00 1.406e+00 0.148 0.148 0.000 27.84 HCO3- 9.683e-04 9.343e-04 -3.014 -3.029 -0.016 26.01 CO3-2 1.022e-10 8.862e-11 -9.990 -10.052 -0.062 -1.05 H(0) 1.159e-13 H2 5.793e-14 5.795e-14 -13.237 -13.237 0.000 28.47 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.720 -58.720 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 277 atm) CH4(g) -15.56 -18.30 -2.74 CH4 CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338. H2(g) -10.10 -13.24 -3.14 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069. O2(g) -55.53 -58.72 -3.19 O2 Reaction step 23. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 326.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.83e-02 liters/mole P * Vm / RT: 0.59453 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.51 3.239e+02 0.315 1.960e+01 2.055e+01 9.496e-01 H2O(g) 0.40 2.502e+00 0.059 1.476e-01 1.587e-01 1.113e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.457e+00 1.453e+00 ----------------------------Description of solution---------------------------- pH = 3.013 Charge balance pe = 14.493 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 631 Density (g/cm3) = 1.02390 Activity of water = 0.975 Ionic strength = 1.005e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.303e-10 Total CO2 (mol/kg) = 1.457e+00 Temperature (deg C) = 50.00 Pressure (atm) = 326.43 Electrical balance (eq) = -2.297e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 55 Total H = 1.106950e+02 Total O = 5.825401e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.005e-03 9.708e-04 -2.998 -3.013 -0.015 0.00 OH- 7.349e-11 7.082e-11 -10.134 -10.150 -0.016 -2.62 H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.929 -118.928 0.000 32.22 C(4) 1.457e+00 CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 28.23 HCO3- 1.005e-03 9.696e-04 -2.998 -3.013 -0.016 26.14 CO3-2 1.075e-10 9.294e-11 -9.969 -10.032 -0.063 -0.72 H(0) 7.709e-39 H2 3.855e-39 3.855e-39 -38.414 -38.414 0.000 28.45 O(0) 7.813e-09 O2 3.906e-09 3.907e-09 -8.408 -8.408 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 326 atm) CH4(g) -116.23 -118.93 -2.70 CH4 CO2(g) 1.76 0.16 -1.60 CO2 Pressure 323.9 atm, phi 0.315. H2(g) -35.28 -38.41 -3.14 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059. O2(g) -5.19 -8.41 -3.22 O2 Reaction step 24. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 386.88 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.62e-02 liters/mole P * Vm / RT: 0.67352 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.58 3.839e+02 0.296 2.055e+01 2.149e+01 9.455e-01 H2O(g) 0.48 3.023e+00 0.051 1.587e-01 1.693e-01 1.055e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.512e+00 1.508e+00 ----------------------------Description of solution---------------------------- pH = 2.994 Charge balance pe = 14.511 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 659 Density (g/cm3) = 1.02643 Activity of water = 0.974 Ionic strength = 1.050e-03 Mass of water (kg) = 9.969e-01 Total alkalinity (eq/kg) = 2.303e-10 Total CO2 (mol/kg) = 1.512e+00 Temperature (deg C) = 50.00 Pressure (atm) = 386.88 Electrical balance (eq) = -2.296e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.106739e+02 Total O = 5.835241e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.050e-03 1.013e-03 -2.979 -2.994 -0.015 0.00 OH- 7.353e-11 7.082e-11 -10.134 -10.150 -0.016 -2.44 H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.94 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.940 -118.940 0.000 32.22 C(4) 1.512e+00 CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 28.69 HCO3- 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 26.30 CO3-2 1.142e-10 9.848e-11 -9.942 -10.007 -0.064 -0.34 H(0) 7.260e-39 H2 3.630e-39 3.631e-39 -38.440 -38.440 0.000 28.42 O(0) 7.814e-09 O2 3.907e-09 3.908e-09 -8.408 -8.408 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 387 atm) CH4(g) -116.29 -118.94 -2.65 CH4 CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296. H2(g) -35.30 -38.44 -3.14 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051. O2(g) -5.15 -8.41 -3.26 O2 Reaction step 25. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 461.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.42e-02 liters/mole P * Vm / RT: 0.76939 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.66 4.577e+02 0.282 2.149e+01 2.244e+01 9.428e-01 H2O(g) 0.56 3.651e+00 0.044 1.693e-01 1.789e-01 9.688e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.570e+00 1.565e+00 ----------------------------Description of solution---------------------------- pH = 2.973 Charge balance pe = 14.531 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 693 Density (g/cm3) = 1.02933 Activity of water = 0.973 Ionic strength = 1.104e-03 Mass of water (kg) = 9.968e-01 Total alkalinity (eq/kg) = 2.302e-10 Total CO2 (mol/kg) = 1.570e+00 Temperature (deg C) = 50.00 Pressure (atm) = 461.38 Electrical balance (eq) = -2.294e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.106545e+02 Total O = 5.845704e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.104e-03 1.065e-03 -2.957 -2.973 -0.016 0.00 OH- 7.376e-11 7.097e-11 -10.132 -10.149 -0.017 -2.23 H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 17.89 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.956 -118.956 0.000 32.22 C(4) 1.570e+00 CO2 1.569e+00 1.569e+00 0.196 0.196 0.000 29.24 HCO3- 1.104e-03 1.063e-03 -2.957 -2.973 -0.016 26.48 CO3-2 1.228e-10 1.056e-10 -9.911 -9.976 -0.065 0.12 H(0) 6.744e-39 H2 3.372e-39 3.373e-39 -38.472 -38.472 0.000 28.40 O(0) 7.816e-09 O2 3.908e-09 3.909e-09 -8.408 -8.408 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 461 atm) CH4(g) -116.37 -118.96 -2.58 CH4 CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282. H2(g) -35.34 -38.47 -3.14 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044. O2(g) -5.11 -8.41 -3.30 O2 Reaction step 26. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 553.39 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.24e-02 liters/mole P * Vm / RT: 0.88558 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.74 5.490e+02 0.274 2.244e+01 2.338e+01 9.426e-01 H2O(g) 0.64 4.402e+00 0.039 1.789e-01 1.875e-01 8.515e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.628e+00 1.622e+00 ----------------------------Description of solution---------------------------- pH = 2.948 Charge balance pe = 14.554 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 734 Density (g/cm3) = 1.03265 Activity of water = 0.972 Ionic strength = 1.170e-03 Mass of water (kg) = 9.966e-01 Total alkalinity (eq/kg) = 2.298e-10 Total CO2 (mol/kg) = 1.628e+00 Temperature (deg C) = 50.00 Pressure (atm) = 553.39 Electrical balance (eq) = -2.291e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.106375e+02 Total O = 5.856342e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.170e-03 1.127e-03 -2.932 -2.948 -0.016 0.00 OH- 7.420e-11 7.134e-11 -10.130 -10.147 -0.017 -1.98 H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.978 -118.978 0.000 32.22 C(4) 1.628e+00 CO2 1.627e+00 1.627e+00 0.211 0.211 0.000 29.87 HCO3- 1.170e-03 1.126e-03 -2.932 -2.949 -0.017 26.70 CO3-2 1.341e-10 1.150e-10 -9.872 -9.939 -0.067 0.66 H(0) 6.161e-39 H2 3.080e-39 3.081e-39 -38.511 -38.511 0.000 28.36 O(0) 7.817e-09 O2 3.908e-09 3.910e-09 -8.408 -8.408 0.000 30.86 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 553 atm) CH4(g) -116.47 -118.98 -2.51 CH4 CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274. H2(g) -35.37 -38.51 -3.14 H2 H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039. O2(g) -5.06 -8.41 -3.35 O2 Reaction step 27. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 667.73 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.08e-02 liters/mole P * Vm / RT: 1.02701 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.82 6.624e+02 0.272 2.338e+01 2.432e+01 9.463e-01 H2O(g) 0.72 5.295e+00 0.035 1.875e-01 1.944e-01 6.976e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.682e+00 1.676e+00 ----------------------------Description of solution---------------------------- pH = 2.919 Charge balance pe = 14.581 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 784 Density (g/cm3) = 1.03642 Activity of water = 0.971 Ionic strength = 1.251e-03 Mass of water (kg) = 9.965e-01 Total alkalinity (eq/kg) = 2.296e-10 Total CO2 (mol/kg) = 1.682e+00 Temperature (deg C) = 50.00 Pressure (atm) = 667.73 Electrical balance (eq) = -2.288e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.106236e+02 Total O = 5.866377e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.251e-03 1.204e-03 -2.903 -2.919 -0.017 0.00 OH- 7.494e-11 7.198e-11 -10.125 -10.143 -0.018 -1.68 H2O 5.551e+01 9.714e-01 1.744 -0.013 0.000 17.74 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.008 -119.008 0.000 32.22 C(4) 1.682e+00 CO2 1.681e+00 1.681e+00 0.225 0.226 0.000 30.61 HCO3- 1.251e-03 1.202e-03 -2.903 -2.920 -0.017 26.97 CO3-2 1.493e-10 1.274e-10 -9.826 -9.895 -0.069 1.30 H(0) 5.509e-39 H2 2.754e-39 2.755e-39 -38.560 -38.560 0.000 28.33 O(0) 7.818e-09 O2 3.909e-09 3.910e-09 -8.408 -8.408 0.000 30.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 668 atm) CH4(g) -116.59 -119.01 -2.42 CH4 CO2(g) 1.74 0.23 -1.52 CO2 Pressure 662.4 atm, phi 0.272. H2(g) -35.42 -38.56 -3.14 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035. O2(g) -4.99 -8.41 -3.42 O2 Reaction step 28. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 811.50 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole P * Vm / RT: 1.20102 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.91 8.051e+02 0.278 2.432e+01 2.528e+01 9.569e-01 H2O(g) 0.80 6.351e+00 0.032 1.944e-01 1.994e-01 4.991e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.725e+00 1.719e+00 ----------------------------Description of solution---------------------------- pH = 2.886 Charge balance pe = 14.612 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 848 Density (g/cm3) = 1.04075 Activity of water = 0.971 Ionic strength = 1.353e-03 Mass of water (kg) = 9.964e-01 Total alkalinity (eq/kg) = 2.292e-10 Total CO2 (mol/kg) = 1.725e+00 Temperature (deg C) = 50.00 Pressure (atm) = 811.50 Electrical balance (eq) = -2.284e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.106136e+02 Total O = 5.874502e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.353e-03 1.301e-03 -2.869 -2.886 -0.017 0.00 OH- 7.608e-11 7.297e-11 -10.119 -10.137 -0.018 -1.34 H2O 5.551e+01 9.706e-01 1.744 -0.013 0.000 17.65 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.048 -119.048 0.000 32.22 C(4) 1.725e+00 CO2 1.724e+00 1.725e+00 0.237 0.237 0.000 31.47 HCO3- 1.353e-03 1.299e-03 -2.869 -2.886 -0.018 27.27 CO3-2 1.701e-10 1.445e-10 -9.769 -9.840 -0.071 2.04 H(0) 4.790e-39 H2 2.395e-39 2.396e-39 -38.621 -38.621 0.000 28.29 O(0) 7.819e-09 O2 3.909e-09 3.911e-09 -8.408 -8.408 0.000 30.48 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 811 atm) CH4(g) -116.74 -119.05 -2.31 CH4 CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278. H2(g) -35.48 -38.62 -3.14 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032. O2(g) -4.91 -8.41 -3.50 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ USE solution 1 USE gas_phase 1 USE reaction 1 REACTION_TEMPERATURE 3 75 USER_GRAPH 2 -headings 75.oC END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), but is not in solution or other phases. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 0.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.51e+01 liters/mole P * Vm / RT: 0.99605 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00 H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.344 Charge balance pe = -0.699 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 0 Density (g/cm3) = 0.97481 Activity of water = 1.000 Ionic strength = 4.532e-07 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 2.209e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 75.00 Pressure (atm) = 0.38 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 21 Total H = 1.109858e+02 Total O = 5.549289e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.533e-07 4.529e-07 -6.344 -6.344 -0.000 -4.48 H+ 4.531e-07 4.527e-07 -6.344 -6.344 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48 H(0) 4.726e-15 H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -49.308 -49.308 0.000 32.99 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 0 atm) H2(g) -11.49 -14.63 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996. O2(g) -46.21 -49.31 -3.10 O2 Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 20.22 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.31e+00 liters/mole P * Vm / RT: 0.92873 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.30 1.978e+01 0.933 0.000e+00 7.456e-01 7.456e-01 H2O(g) -0.36 4.352e-01 0.875 1.332e-02 1.640e-02 3.078e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.544e-01 2.544e-01 ----------------------------Description of solution---------------------------- pH = 3.457 Charge balance pe = 2.171 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 327 Density (g/cm3) = 0.98108 Activity of water = 0.996 Ionic strength = 3.574e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 2.203e-10 Total CO2 (mol/kg) = 2.544e-01 Temperature (deg C) = 75.00 Pressure (atm) = 20.22 Electrical balance (eq) = -2.203e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109796e+02 Total O = 5.599852e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.574e-04 3.492e-04 -3.447 -3.457 -0.010 0.00 OH- 6.080e-10 5.936e-10 -9.216 -9.227 -0.010 -4.37 H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.46 C(-4) 3.715e-28 CH4 3.715e-28 3.715e-28 -27.430 -27.430 0.000 32.22 C(4) 2.544e-01 CO2 2.541e-01 2.541e-01 -0.595 -0.595 0.000 22.79 HCO3- 3.574e-04 3.490e-04 -3.447 -3.457 -0.010 24.57 CO3-2 8.398e-11 7.637e-11 -10.076 -10.117 -0.041 -4.25 H(0) 5.030e-15 H2 2.515e-15 2.515e-15 -14.599 -14.599 0.000 28.57 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -49.382 -49.382 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 20 atm) CH4(g) -24.39 -27.43 -3.04 CH4 CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933. H2(g) -11.47 -14.60 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875. O2(g) -46.27 -49.38 -3.11 O2 Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 38.63 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.38e-01 liters/mole P * Vm / RT: 0.86269 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.58 3.813e+01 0.875 7.456e-01 1.547e+00 8.016e-01 H2O(g) -0.30 4.989e-01 0.770 1.640e-02 2.024e-02 3.840e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.529e-01 4.528e-01 ----------------------------Description of solution---------------------------- pH = 3.330 Charge balance pe = 1.934 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 438 Density (g/cm3) = 0.98595 Activity of water = 0.992 Ionic strength = 4.805e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 2.206e-10 Total CO2 (mol/kg) = 4.529e-01 Temperature (deg C) = 75.00 Pressure (atm) = 38.63 Electrical balance (eq) = -2.205e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109719e+02 Total O = 5.639151e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.805e-04 4.678e-04 -3.318 -3.330 -0.012 0.00 OH- 4.607e-10 4.481e-10 -9.337 -9.349 -0.012 -4.29 H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45 C(-4) 5.240e-25 CH4 5.240e-25 5.241e-25 -24.281 -24.281 0.000 32.22 C(4) 4.529e-01 CO2 4.525e-01 4.525e-01 -0.344 -0.344 0.000 23.05 HCO3- 4.805e-04 4.675e-04 -3.318 -3.330 -0.012 24.65 CO3-2 8.677e-11 7.778e-11 -10.062 -10.109 -0.047 -4.07 H(0) 2.635e-14 H2 1.317e-14 1.318e-14 -13.880 -13.880 0.000 28.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.838 -50.838 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 39 atm) CH4(g) -21.26 -24.28 -3.02 CH4 CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875. H2(g) -10.75 -13.88 -3.13 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770. O2(g) -47.72 -50.84 -3.12 O2 Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 55.37 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.13e-01 liters/mole P * Vm / RT: 0.80076 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.74 5.480e+01 0.825 1.547e+00 2.395e+00 8.481e-01 H2O(g) -0.24 5.705e-01 0.679 2.024e-02 2.494e-02 4.695e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.049e-01 6.047e-01 ----------------------------Description of solution---------------------------- pH = 3.265 Charge balance pe = 2.499 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 509 Density (g/cm3) = 0.98968 Activity of water = 0.990 Ionic strength = 5.585e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 2.204e-10 Total CO2 (mol/kg) = 6.049e-01 Temperature (deg C) = 75.00 Pressure (atm) = 55.37 Electrical balance (eq) = -2.203e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.109626e+02 Total O = 5.669061e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.585e-04 5.428e-04 -3.253 -3.265 -0.012 0.00 OH- 4.021e-10 3.903e-10 -9.396 -9.409 -0.013 -4.23 H2O 5.551e+01 9.897e-01 1.744 -0.004 0.000 18.43 C(-4) 6.876e-29 CH4 6.876e-29 6.877e-29 -28.163 -28.163 0.000 32.22 C(4) 6.049e-01 CO2 6.044e-01 6.045e-01 -0.219 -0.219 0.000 23.28 HCO3- 5.585e-04 5.424e-04 -3.253 -3.266 -0.013 24.71 CO3-2 8.893e-11 7.908e-11 -10.051 -10.102 -0.051 -3.91 H(0) 2.593e-15 H2 1.297e-15 1.297e-15 -14.887 -14.887 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -48.840 -48.840 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 55 atm) CH4(g) -25.16 -28.16 -3.01 CH4 CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825. H2(g) -11.75 -14.89 -3.13 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679. O2(g) -45.71 -48.84 -3.13 O2 Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 70.36 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.02e-01 liters/mole P * Vm / RT: 0.74391 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.84 6.971e+01 0.782 2.395e+00 3.280e+00 8.849e-01 H2O(g) -0.19 6.498e-01 0.600 2.494e-02 3.057e-02 5.638e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.202e-01 7.198e-01 ----------------------------Description of solution---------------------------- pH = 3.226 Charge balance pe = 2.232 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 558 Density (g/cm3) = 0.99253 Activity of water = 0.988 Ionic strength = 6.124e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 2.208e-10 Total CO2 (mol/kg) = 7.202e-01 Temperature (deg C) = 75.00 Pressure (atm) = 70.36 Electrical balance (eq) = -2.207e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.109513e+02 Total O = 5.691516e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.124e-04 5.944e-04 -3.213 -3.226 -0.013 0.00 OH- 3.712e-10 3.599e-10 -9.430 -9.444 -0.014 -4.16 H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.42 C(-4) 2.253e-26 CH4 2.253e-26 2.253e-26 -25.647 -25.647 0.000 32.22 C(4) 7.202e-01 CO2 7.196e-01 7.197e-01 -0.143 -0.143 0.000 23.48 HCO3- 6.124e-04 5.939e-04 -3.213 -3.226 -0.013 24.76 CO3-2 9.072e-11 8.025e-11 -10.042 -10.096 -0.053 -3.78 H(0) 1.046e-14 H2 5.228e-15 5.229e-15 -14.282 -14.282 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.065 -50.065 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 70 atm) CH4(g) -22.65 -25.65 -2.99 CH4 CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782. H2(g) -11.15 -14.28 -3.13 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600. O2(g) -46.93 -50.06 -3.14 O2 Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 83.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.36e-01 liters/mole P * Vm / RT: 0.69269 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.92 8.298e+01 0.745 3.280e+00 4.193e+00 9.128e-01 H2O(g) -0.13 7.367e-01 0.533 3.057e-02 3.723e-02 6.652e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.075e-01 8.069e-01 ----------------------------Description of solution---------------------------- pH = 3.200 Charge balance pe = 2.201 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 593 Density (g/cm3) = 0.99472 Activity of water = 0.986 Ionic strength = 6.513e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 2.207e-10 Total CO2 (mol/kg) = 8.075e-01 Temperature (deg C) = 75.00 Pressure (atm) = 83.71 Electrical balance (eq) = -2.206e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.109380e+02 Total O = 5.708286e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.513e-04 6.317e-04 -3.186 -3.200 -0.013 0.00 OH- 3.528e-10 3.417e-10 -9.452 -9.466 -0.014 -4.11 H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41 C(-4) 7.178e-26 CH4 7.178e-26 7.179e-26 -25.144 -25.144 0.000 32.22 C(4) 8.075e-01 CO2 8.068e-01 8.070e-01 -0.093 -0.093 0.000 23.66 HCO3- 6.513e-04 6.311e-04 -3.186 -3.200 -0.014 24.81 CO3-2 9.224e-11 8.131e-11 -10.035 -10.090 -0.055 -3.66 H(0) 1.346e-14 H2 6.728e-15 6.729e-15 -14.172 -14.172 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.296 -50.296 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 84 atm) CH4(g) -22.16 -25.14 -2.98 CH4 CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745. H2(g) -11.04 -14.17 -3.13 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533. O2(g) -47.15 -50.30 -3.14 O2 Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 95.64 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.93e-01 liters/mole P * Vm / RT: 0.64738 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.98 9.481e+01 0.714 4.193e+00 5.126e+00 9.333e-01 H2O(g) -0.08 8.313e-01 0.476 3.723e-02 4.495e-02 7.722e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.744e-01 8.737e-01 ----------------------------Description of solution---------------------------- pH = 3.181 Charge balance pe = 11.156 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 619 Density (g/cm3) = 0.99642 Activity of water = 0.985 Ionic strength = 6.804e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 2.208e-10 Total CO2 (mol/kg) = 8.744e-01 Temperature (deg C) = 75.00 Pressure (atm) = 95.64 Electrical balance (eq) = -2.206e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.109225e+02 Total O = 5.720860e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.804e-04 6.594e-04 -3.167 -3.181 -0.014 0.00 OH- 3.409e-10 3.299e-10 -9.467 -9.482 -0.014 -4.06 H2O 5.551e+01 9.851e-01 1.744 -0.007 0.000 18.40 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -96.604 -96.604 0.000 32.22 C(4) 8.744e-01 CO2 8.737e-01 8.738e-01 -0.059 -0.059 0.000 23.82 HCO3- 6.804e-04 6.588e-04 -3.167 -3.181 -0.014 24.85 CO3-2 9.356e-11 8.226e-11 -10.029 -10.085 -0.056 -3.55 H(0) 1.786e-32 H2 8.931e-33 8.932e-33 -32.049 -32.049 0.000 28.53 O(0) 5.605e-15 O2 2.803e-15 2.803e-15 -14.552 -14.552 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 96 atm) CH4(g) -93.63 -96.60 -2.97 CH4 CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714. H2(g) -28.92 -32.05 -3.13 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476. O2(g) -11.40 -14.55 -3.15 O2 Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 106.45 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.63e-01 liters/mole P * Vm / RT: 0.60806 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.02 1.055e+02 0.686 5.126e+00 6.074e+00 9.478e-01 H2O(g) -0.03 9.343e-01 0.426 4.495e-02 5.378e-02 8.833e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.268e-01 9.259e-01 ----------------------------Description of solution---------------------------- pH = 3.167 Charge balance pe = 11.280 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 639 Density (g/cm3) = 0.99779 Activity of water = 0.984 Ionic strength = 7.029e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 2.210e-10 Total CO2 (mol/kg) = 9.268e-01 Temperature (deg C) = 75.00 Pressure (atm) = 106.45 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.109049e+02 Total O = 5.730418e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.029e-04 6.810e-04 -3.153 -3.167 -0.014 0.00 OH- 3.328e-10 3.219e-10 -9.478 -9.492 -0.014 -4.02 H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.39 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.471 -97.471 0.000 32.22 C(4) 9.268e-01 CO2 9.261e-01 9.262e-01 -0.033 -0.033 0.000 23.97 HCO3- 7.029e-04 6.803e-04 -3.153 -3.167 -0.014 24.89 CO3-2 9.473e-11 8.313e-11 -10.023 -10.080 -0.057 -3.46 H(0) 1.061e-32 H2 5.304e-33 5.305e-33 -32.275 -32.275 0.000 28.53 O(0) 1.555e-14 O2 7.775e-15 7.777e-15 -14.109 -14.109 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 106 atm) CH4(g) -94.51 -97.47 -2.96 CH4 CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686. H2(g) -29.14 -32.28 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426. O2(g) -10.95 -14.11 -3.16 O2 Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 116.50 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.41e-01 liters/mole P * Vm / RT: 0.57471 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.06 1.155e+02 0.662 6.074e+00 7.032e+00 9.578e-01 H2O(g) 0.02 1.047e+00 0.382 5.378e-02 6.375e-02 9.970e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.692e-01 9.681e-01 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance pe = 11.279 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 656 Density (g/cm3) = 0.99892 Activity of water = 0.984 Ionic strength = 7.212e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 2.210e-10 Total CO2 (mol/kg) = 9.692e-01 Temperature (deg C) = 75.00 Pressure (atm) = 116.50 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.108849e+02 Total O = 5.737868e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.212e-04 6.984e-04 -3.142 -3.156 -0.014 0.00 OH- 3.268e-10 3.160e-10 -9.486 -9.500 -0.015 -3.98 H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.38 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.357 -97.357 0.000 32.22 C(4) 9.692e-01 CO2 9.685e-01 9.687e-01 -0.014 -0.014 0.000 24.10 HCO3- 7.212e-04 6.977e-04 -3.142 -3.156 -0.014 24.92 CO3-2 9.581e-11 8.394e-11 -10.019 -10.076 -0.057 -3.37 H(0) 1.113e-32 H2 5.564e-33 5.565e-33 -32.255 -32.255 0.000 28.52 O(0) 1.385e-14 O2 6.924e-15 6.925e-15 -14.160 -14.160 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 117 atm) CH4(g) -94.41 -97.36 -2.95 CH4 CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662. H2(g) -29.12 -32.25 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382. O2(g) -11.00 -14.16 -3.16 O2 Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 126.18 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.24e-01 liters/mole P * Vm / RT: 0.54724 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.10 1.250e+02 0.639 7.032e+00 7.996e+00 9.643e-01 H2O(g) 0.07 1.170e+00 0.344 6.375e-02 7.487e-02 1.112e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.005e+00 1.004e+00 ----------------------------Description of solution---------------------------- pH = 3.147 Charge balance pe = 11.342 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 670 Density (g/cm3) = 0.99991 Activity of water = 0.983 Ionic strength = 7.367e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 2.210e-10 Total CO2 (mol/kg) = 1.005e+00 Temperature (deg C) = 75.00 Pressure (atm) = 126.18 Electrical balance (eq) = -2.207e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.108627e+02 Total O = 5.743891e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.367e-04 7.133e-04 -3.133 -3.147 -0.014 0.00 OH- 3.223e-10 3.116e-10 -9.492 -9.506 -0.015 -3.95 H2O 5.551e+01 9.829e-01 1.744 -0.007 0.000 18.38 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.783 -97.783 0.000 32.22 C(4) 1.005e+00 CO2 1.004e+00 1.005e+00 0.002 0.002 0.000 24.22 HCO3- 7.367e-04 7.126e-04 -3.133 -3.147 -0.014 24.96 CO3-2 9.683e-11 8.473e-11 -10.014 -10.072 -0.058 -3.29 H(0) 8.576e-33 H2 4.288e-33 4.289e-33 -32.368 -32.368 0.000 28.52 O(0) 2.288e-14 O2 1.144e-14 1.144e-14 -13.942 -13.942 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 126 atm) CH4(g) -94.84 -97.78 -2.94 CH4 CO2(g) 1.82 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639. H2(g) -29.23 -32.37 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344. O2(g) -10.77 -13.94 -3.17 O2 Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 135.92 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.10e-01 liters/mole P * Vm / RT: 0.52559 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.13 1.346e+02 0.618 7.996e+00 8.965e+00 9.683e-01 H2O(g) 0.12 1.308e+00 0.309 7.487e-02 8.712e-02 1.226e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.037e+00 1.035e+00 ----------------------------Description of solution---------------------------- pH = 3.139 Charge balance pe = 11.363 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 683 Density (g/cm3) = 1.00081 Activity of water = 0.982 Ionic strength = 7.508e-04 Mass of water (kg) = 9.984e-01 Total alkalinity (eq/kg) = 2.210e-10 Total CO2 (mol/kg) = 1.037e+00 Temperature (deg C) = 75.00 Pressure (atm) = 135.92 Electrical balance (eq) = -2.206e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.108382e+02 Total O = 5.749000e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.508e-04 7.267e-04 -3.125 -3.139 -0.014 0.00 OH- 3.186e-10 3.079e-10 -9.497 -9.512 -0.015 -3.91 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.878 -97.878 0.000 32.22 C(4) 1.037e+00 CO2 1.036e+00 1.037e+00 0.016 0.016 0.000 24.35 HCO3- 7.508e-04 7.259e-04 -3.125 -3.139 -0.015 24.99 CO3-2 9.785e-11 8.553e-11 -10.009 -10.068 -0.058 -3.20 H(0) 8.005e-33 H2 4.002e-33 4.003e-33 -32.398 -32.398 0.000 28.51 O(0) 2.576e-14 O2 1.288e-14 1.288e-14 -13.890 -13.890 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 136 atm) CH4(g) -94.94 -97.88 -2.93 CH4 CO2(g) 1.83 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618. H2(g) -29.26 -32.40 -3.13 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309. O2(g) -10.72 -13.89 -3.17 O2 Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 146.14 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.96e-02 liters/mole P * Vm / RT: 0.50973 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.16 1.447e+02 0.597 8.965e+00 9.935e+00 9.704e-01 H2O(g) 0.17 1.463e+00 0.278 8.712e-02 1.005e-01 1.337e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.067e+00 1.065e+00 ----------------------------Description of solution---------------------------- pH = 3.131 Charge balance pe = 11.349 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 695 Density (g/cm3) = 1.00168 Activity of water = 0.982 Ionic strength = 7.641e-04 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 2.212e-10 Total CO2 (mol/kg) = 1.067e+00 Temperature (deg C) = 75.00 Pressure (atm) = 146.14 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.108114e+02 Total O = 5.753585e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.641e-04 7.394e-04 -3.117 -3.131 -0.014 0.00 OH- 3.155e-10 3.048e-10 -9.501 -9.516 -0.015 -3.87 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.36 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.700 -97.700 0.000 32.22 C(4) 1.067e+00 CO2 1.066e+00 1.066e+00 0.028 0.028 0.000 24.48 HCO3- 7.641e-04 7.386e-04 -3.117 -3.132 -0.015 25.03 CO3-2 9.892e-11 8.637e-11 -10.005 -10.064 -0.059 -3.12 H(0) 8.748e-33 H2 4.374e-33 4.375e-33 -32.359 -32.359 0.000 28.51 O(0) 2.114e-14 O2 1.057e-14 1.057e-14 -13.976 -13.976 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 146 atm) CH4(g) -94.77 -97.70 -2.93 CH4 CO2(g) 1.84 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597. H2(g) -29.23 -32.36 -3.13 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278. O2(g) -10.80 -13.98 -3.18 O2 Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 157.33 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.07e-02 liters/mole P * Vm / RT: 0.49969 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.19 1.557e+02 0.576 9.935e+00 1.091e+01 9.710e-01 H2O(g) 0.22 1.641e+00 0.250 1.005e-01 1.149e-01 1.443e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.096e+00 1.094e+00 ----------------------------Description of solution---------------------------- pH = 3.124 Charge balance pe = 11.383 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 707 Density (g/cm3) = 1.00256 Activity of water = 0.981 Ionic strength = 7.774e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 2.206e-10 Total CO2 (mol/kg) = 1.096e+00 Temperature (deg C) = 75.00 Pressure (atm) = 157.33 Electrical balance (eq) = -2.202e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.107826e+02 Total O = 5.757943e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.774e-04 7.521e-04 -3.109 -3.124 -0.014 0.00 OH- 3.127e-10 3.020e-10 -9.505 -9.520 -0.015 -3.83 H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.35 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.901 -97.901 0.000 32.22 C(4) 1.096e+00 CO2 1.096e+00 1.096e+00 0.040 0.040 0.000 24.62 HCO3- 7.774e-04 7.513e-04 -3.109 -3.124 -0.015 25.06 CO3-2 1.001e-10 8.730e-11 -10.000 -10.059 -0.059 -3.02 H(0) 7.683e-33 H2 3.841e-33 3.842e-33 -32.416 -32.415 0.000 28.50 O(0) 2.683e-14 O2 1.342e-14 1.342e-14 -13.872 -13.872 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 157 atm) CH4(g) -94.98 -97.90 -2.92 CH4 CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576. H2(g) -29.28 -32.42 -3.13 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250. O2(g) -10.69 -13.87 -3.19 O2 Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 169.99 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.33e-02 liters/mole P * Vm / RT: 0.49556 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.23 1.681e+02 0.555 1.091e+01 1.188e+01 9.704e-01 H2O(g) 0.27 1.846e+00 0.224 1.149e-01 1.304e-01 1.543e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.126e+00 1.124e+00 ----------------------------Description of solution---------------------------- pH = 3.116 Charge balance pe = 11.418 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 719 Density (g/cm3) = 1.00348 Activity of water = 0.981 Ionic strength = 7.914e-04 Mass of water (kg) = 9.976e-01 Total alkalinity (eq/kg) = 2.209e-10 Total CO2 (mol/kg) = 1.126e+00 Temperature (deg C) = 75.00 Pressure (atm) = 169.99 Electrical balance (eq) = -2.204e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.107517e+02 Total O = 5.762312e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.914e-04 7.654e-04 -3.102 -3.116 -0.014 0.00 OH- 3.101e-10 2.995e-10 -9.508 -9.524 -0.015 -3.78 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.34 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -98.123 -98.122 0.000 32.22 C(4) 1.126e+00 CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 24.78 HCO3- 7.914e-04 7.646e-04 -3.102 -3.117 -0.015 25.11 CO3-2 1.014e-10 8.836e-11 -9.994 -10.054 -0.060 -2.92 H(0) 6.663e-33 H2 3.332e-33 3.332e-33 -32.477 -32.477 0.000 28.50 O(0) 3.481e-14 O2 1.741e-14 1.741e-14 -13.759 -13.759 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 170 atm) CH4(g) -95.22 -98.12 -2.91 CH4 CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555. H2(g) -29.34 -32.48 -3.13 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224. O2(g) -10.57 -13.76 -3.19 O2 Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 184.67 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.70e-02 liters/mole P * Vm / RT: 0.49753 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.26 1.826e+02 0.532 1.188e+01 1.285e+01 9.690e-01 H2O(g) 0.32 2.085e+00 0.200 1.304e-01 1.467e-01 1.633e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.158e+00 1.155e+00 ----------------------------Description of solution---------------------------- pH = 3.108 Charge balance pe = 11.416 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 733 Density (g/cm3) = 1.00448 Activity of water = 0.980 Ionic strength = 8.064e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 2.217e-10 Total CO2 (mol/kg) = 1.158e+00 Temperature (deg C) = 75.00 Pressure (atm) = 184.67 Electrical balance (eq) = -2.211e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.107191e+02 Total O = 5.766882e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.064e-04 7.797e-04 -3.093 -3.108 -0.015 0.00 OH- 3.077e-10 2.970e-10 -9.512 -9.527 -0.015 -3.73 H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.33 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -98.036 -98.036 0.000 32.22 C(4) 1.158e+00 CO2 1.157e+00 1.157e+00 0.063 0.063 0.000 24.97 HCO3- 8.064e-04 7.789e-04 -3.093 -3.109 -0.015 25.15 CO3-2 1.029e-10 8.960e-11 -9.987 -10.048 -0.060 -2.80 H(0) 6.890e-33 H2 3.445e-33 3.446e-33 -32.463 -32.463 0.000 28.49 O(0) 3.166e-14 O2 1.583e-14 1.583e-14 -13.801 -13.801 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 185 atm) CH4(g) -95.14 -98.04 -2.89 CH4 CO2(g) 1.86 0.06 -1.80 CO2 Pressure 182.6 atm, phi 0.532. H2(g) -29.33 -32.46 -3.13 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200. O2(g) -10.60 -13.80 -3.20 O2 Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 201.97 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.16e-02 liters/mole P * Vm / RT: 0.50585 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.30 1.996e+02 0.510 1.285e+01 1.381e+01 9.668e-01 H2O(g) 0.37 2.367e+00 0.178 1.467e-01 1.638e-01 1.710e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.191e+00 1.188e+00 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance pe = 11.400 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 748 Density (g/cm3) = 1.00558 Activity of water = 0.980 Ionic strength = 8.229e-04 Mass of water (kg) = 9.970e-01 Total alkalinity (eq/kg) = 2.256e-10 Total CO2 (mol/kg) = 1.191e+00 Temperature (deg C) = 75.00 Pressure (atm) = 201.97 Electrical balance (eq) = -2.250e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.106849e+02 Total O = 5.771813e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.229e-04 7.955e-04 -3.085 -3.099 -0.015 0.00 OH- 3.054e-10 2.947e-10 -9.515 -9.531 -0.015 -3.67 H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.32 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.840 -97.840 0.000 32.22 C(4) 1.191e+00 CO2 1.191e+00 1.191e+00 0.076 0.076 0.000 25.18 HCO3- 8.229e-04 7.946e-04 -3.085 -3.100 -0.015 25.21 CO3-2 1.048e-10 9.108e-11 -9.980 -10.041 -0.061 -2.66 H(0) 7.570e-33 H2 3.785e-33 3.786e-33 -32.422 -32.422 0.000 28.49 O(0) 2.537e-14 O2 1.269e-14 1.269e-14 -13.897 -13.897 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 202 atm) CH4(g) -94.96 -97.84 -2.88 CH4 CO2(g) 1.87 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510. H2(g) -29.29 -32.42 -3.13 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178. O2(g) -10.69 -13.90 -3.21 O2 Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 222.59 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.69e-02 liters/mole P * Vm / RT: 0.52089 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.34 2.199e+02 0.486 1.381e+01 1.478e+01 9.640e-01 H2O(g) 0.43 2.701e+00 0.158 1.638e-01 1.815e-01 1.771e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.228e+00 1.224e+00 ----------------------------Description of solution---------------------------- pH = 3.090 Charge balance pe = 11.441 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 764 Density (g/cm3) = 1.00681 Activity of water = 0.979 Ionic strength = 8.415e-04 Mass of water (kg) = 9.967e-01 Total alkalinity (eq/kg) = 2.264e-10 Total CO2 (mol/kg) = 1.228e+00 Temperature (deg C) = 75.00 Pressure (atm) = 222.59 Electrical balance (eq) = -2.257e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 65 Total H = 1.106495e+02 Total O = 5.777239e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.415e-04 8.132e-04 -3.075 -3.090 -0.015 0.00 OH- 3.032e-10 2.925e-10 -9.518 -9.534 -0.016 -3.59 H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 18.30 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -98.090 -98.090 0.000 32.22 C(4) 1.228e+00 CO2 1.227e+00 1.227e+00 0.089 0.089 0.000 25.43 HCO3- 8.415e-04 8.123e-04 -3.075 -3.090 -0.015 25.28 CO3-2 1.070e-10 9.285e-11 -9.971 -10.032 -0.061 -2.49 H(0) 6.420e-33 H2 3.210e-33 3.211e-33 -32.493 -32.493 0.000 28.48 O(0) 3.393e-14 O2 1.696e-14 1.697e-14 -13.771 -13.770 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 223 atm) CH4(g) -95.23 -98.09 -2.86 CH4 CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486. H2(g) -29.36 -32.49 -3.13 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158. O2(g) -10.55 -13.77 -3.22 O2 Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 247.29 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.27e-02 liters/mole P * Vm / RT: 0.54314 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.39 2.442e+02 0.463 1.478e+01 1.574e+01 9.608e-01 H2O(g) 0.49 3.098e+00 0.140 1.815e-01 1.996e-01 1.814e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.268e+00 1.263e+00 ----------------------------Description of solution---------------------------- pH = 3.079 Charge balance pe = 11.468 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 784 Density (g/cm3) = 1.00818 Activity of water = 0.978 Ionic strength = 8.627e-04 Mass of water (kg) = 9.964e-01 Total alkalinity (eq/kg) = 2.268e-10 Total CO2 (mol/kg) = 1.268e+00 Temperature (deg C) = 75.00 Pressure (atm) = 247.29 Electrical balance (eq) = -2.260e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 74 Total H = 1.106132e+02 Total O = 5.783274e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.627e-04 8.334e-04 -3.064 -3.079 -0.015 0.00 OH- 3.012e-10 2.904e-10 -9.521 -9.537 -0.016 -3.50 H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.28 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -98.218 -98.218 0.000 32.22 C(4) 1.268e+00 CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 25.73 HCO3- 8.627e-04 8.324e-04 -3.064 -3.080 -0.016 25.36 CO3-2 1.096e-10 9.501e-11 -9.960 -10.022 -0.062 -2.30 H(0) 5.821e-33 H2 2.911e-33 2.911e-33 -32.536 -32.536 0.000 28.47 O(0) 3.939e-14 O2 1.969e-14 1.970e-14 -13.706 -13.706 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 247 atm) CH4(g) -95.38 -98.22 -2.84 CH4 CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463. H2(g) -29.40 -32.54 -3.13 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140. O2(g) -10.47 -13.71 -3.23 O2 Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 276.96 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.91e-02 liters/mole P * Vm / RT: 0.57321 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.44 2.734e+02 0.441 1.574e+01 1.669e+01 9.572e-01 H2O(g) 0.55 3.570e+00 0.123 1.996e-01 2.180e-01 1.834e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.311e+00 1.306e+00 ----------------------------Description of solution---------------------------- pH = 3.067 Charge balance pe = 11.430 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 805 Density (g/cm3) = 1.00973 Activity of water = 0.978 Ionic strength = 8.869e-04 Mass of water (kg) = 9.961e-01 Total alkalinity (eq/kg) = 2.271e-10 Total CO2 (mol/kg) = 1.311e+00 Temperature (deg C) = 75.00 Pressure (atm) = 276.96 Electrical balance (eq) = -2.262e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 81 Total H = 1.105765e+02 Total O = 5.790002e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.869e-04 8.564e-04 -3.052 -3.067 -0.015 0.00 OH- 2.993e-10 2.885e-10 -9.524 -9.540 -0.016 -3.40 H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.26 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.823 -97.823 0.000 32.22 C(4) 1.311e+00 CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 26.08 HCO3- 8.869e-04 8.554e-04 -3.052 -3.068 -0.016 25.45 CO3-2 1.128e-10 9.765e-11 -9.948 -10.010 -0.063 -2.06 H(0) 7.107e-33 H2 3.553e-33 3.554e-33 -32.449 -32.449 0.000 28.45 O(0) 2.499e-14 O2 1.249e-14 1.250e-14 -13.903 -13.903 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 277 atm) CH4(g) -95.01 -97.82 -2.82 CH4 CO2(g) 1.89 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441. H2(g) -29.32 -32.45 -3.13 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123. O2(g) -10.65 -13.90 -3.25 O2 Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 312.64 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.59e-02 liters/mole P * Vm / RT: 0.61190 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.49 3.085e+02 0.420 1.669e+01 1.765e+01 9.535e-01 H2O(g) 0.62 4.130e+00 0.109 2.180e-01 2.363e-01 1.829e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.358e+00 1.352e+00 ----------------------------Description of solution---------------------------- pH = 3.054 Charge balance pe = 11.499 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 830 Density (g/cm3) = 1.01146 Activity of water = 0.977 Ionic strength = 9.148e-04 Mass of water (kg) = 9.957e-01 Total alkalinity (eq/kg) = 2.273e-10 Total CO2 (mol/kg) = 1.358e+00 Temperature (deg C) = 75.00 Pressure (atm) = 312.64 Electrical balance (eq) = -2.264e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 86 Total H = 1.105399e+02 Total O = 5.797480e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.148e-04 8.830e-04 -3.039 -3.054 -0.015 0.00 OH- 2.977e-10 2.868e-10 -9.526 -9.542 -0.016 -3.28 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.23 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -98.276 -98.276 0.000 32.22 C(4) 1.358e+00 CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 26.49 HCO3- 9.148e-04 8.819e-04 -3.039 -3.055 -0.016 25.56 CO3-2 1.168e-10 1.009e-10 -9.933 -9.996 -0.064 -1.79 H(0) 5.299e-33 H2 2.650e-33 2.650e-33 -32.577 -32.577 0.000 28.44 O(0) 4.204e-14 O2 2.102e-14 2.103e-14 -13.677 -13.677 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 313 atm) CH4(g) -95.49 -98.28 -2.79 CH4 CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420. H2(g) -29.44 -32.58 -3.13 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109. O2(g) -10.41 -13.68 -3.27 O2 Reaction step 21. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 355.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.30e-02 liters/mole P * Vm / RT: 0.66019 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.55 3.508e+02 0.401 1.765e+01 1.860e+01 9.499e-01 H2O(g) 0.68 4.795e+00 0.096 2.363e-01 2.542e-01 1.795e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.409e+00 1.403e+00 ----------------------------Description of solution---------------------------- pH = 3.039 Charge balance pe = 11.513 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 860 Density (g/cm3) = 1.01340 Activity of water = 0.976 Ionic strength = 9.472e-04 Mass of water (kg) = 9.954e-01 Total alkalinity (eq/kg) = 2.276e-10 Total CO2 (mol/kg) = 1.409e+00 Temperature (deg C) = 75.00 Pressure (atm) = 355.56 Electrical balance (eq) = -2.265e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 92 Total H = 1.105040e+02 Total O = 5.805714e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.472e-04 9.138e-04 -3.024 -3.039 -0.016 0.00 OH- 2.963e-10 2.853e-10 -9.528 -9.545 -0.016 -3.13 H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 18.20 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -98.277 -98.277 0.000 32.22 C(4) 1.409e+00 CO2 1.408e+00 1.408e+00 0.149 0.149 0.000 26.97 HCO3- 9.472e-04 9.127e-04 -3.024 -3.040 -0.016 25.69 CO3-2 1.216e-10 1.049e-10 -9.915 -9.979 -0.064 -1.47 H(0) 5.099e-33 H2 2.550e-33 2.550e-33 -32.594 -32.593 0.000 28.42 O(0) 4.191e-14 O2 2.096e-14 2.096e-14 -13.679 -13.679 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 356 atm) CH4(g) -95.52 -98.28 -2.75 CH4 CO2(g) 1.90 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401. H2(g) -29.46 -32.59 -3.13 H2 H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096. O2(g) -10.38 -13.68 -3.29 O2 Reaction step 22. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 407.24 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.05e-02 liters/mole P * Vm / RT: 0.71936 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.60 4.017e+02 0.385 1.860e+01 1.954e+01 9.467e-01 H2O(g) 0.75 5.580e+00 0.085 2.542e-01 2.715e-01 1.729e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.463e+00 1.456e+00 ----------------------------Description of solution---------------------------- pH = 3.022 Charge balance pe = 12.566 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 894 Density (g/cm3) = 1.01555 Activity of water = 0.975 Ionic strength = 9.850e-04 Mass of water (kg) = 9.951e-01 Total alkalinity (eq/kg) = 2.273e-10 Total CO2 (mol/kg) = 1.463e+00 Temperature (deg C) = 75.00 Pressure (atm) = 407.24 Electrical balance (eq) = -2.262e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 47 Total H = 1.104694e+02 Total O = 5.814643e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.850e-04 9.498e-04 -3.007 -3.022 -0.016 0.00 OH- 2.954e-10 2.842e-10 -9.530 -9.546 -0.017 -2.96 H2O 5.551e+01 9.751e-01 1.744 -0.011 0.000 18.16 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -106.576 -106.576 0.000 32.22 C(4) 1.463e+00 CO2 1.462e+00 1.462e+00 0.165 0.165 0.000 27.53 HCO3- 9.850e-04 9.485e-04 -3.007 -3.023 -0.016 25.84 CO3-2 1.276e-10 1.098e-10 -9.894 -9.959 -0.065 -1.10 H(0) 4.105e-35 H2 2.053e-35 2.053e-35 -34.688 -34.688 0.000 28.40 O(0) 5.875e-10 O2 2.938e-10 2.938e-10 -9.532 -9.532 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 407 atm) CH4(g) -103.86 -106.58 -2.71 CH4 CO2(g) 1.90 0.17 -1.74 CO2 Pressure 401.7 atm, phi 0.385. H2(g) -31.55 -34.69 -3.13 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085. O2(g) -6.21 -9.53 -3.32 O2 Reaction step 23. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 469.52 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.81e-02 liters/mole P * Vm / RT: 0.79102 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.67 4.630e+02 0.372 1.954e+01 2.049e+01 9.446e-01 H2O(g) 0.81 6.503e+00 0.076 2.715e-01 2.878e-01 1.627e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.519e+00 1.511e+00 ----------------------------Description of solution---------------------------- pH = 3.003 Charge balance pe = 12.584 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 934 Density (g/cm3) = 1.01793 Activity of water = 0.974 Ionic strength = 1.029e-03 Mass of water (kg) = 9.948e-01 Total alkalinity (eq/kg) = 2.273e-10 Total CO2 (mol/kg) = 1.519e+00 Temperature (deg C) = 75.00 Pressure (atm) = 469.52 Electrical balance (eq) = -2.261e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.104369e+02 Total O = 5.824097e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.029e-03 9.920e-04 -2.987 -3.003 -0.016 0.00 OH- 2.949e-10 2.835e-10 -9.530 -9.547 -0.017 -2.77 H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 18.11 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -106.586 -106.586 0.000 32.22 C(4) 1.519e+00 CO2 1.518e+00 1.519e+00 0.181 0.181 0.000 28.18 HCO3- 1.029e-03 9.906e-04 -2.987 -3.004 -0.017 26.02 CO3-2 1.351e-10 1.159e-10 -9.869 -9.936 -0.067 -0.66 H(0) 3.875e-35 H2 1.938e-35 1.938e-35 -34.713 -34.713 0.000 28.38 O(0) 5.877e-10 O2 2.939e-10 2.939e-10 -9.532 -9.532 0.000 31.84 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 470 atm) CH4(g) -103.92 -106.59 -2.66 CH4 CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372. H2(g) -31.58 -34.71 -3.13 H2 H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076. O2(g) -6.18 -9.53 -3.36 O2 Reaction step 24. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 544.80 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.60e-02 liters/mole P * Vm / RT: 0.87735 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.73 5.372e+02 0.364 2.049e+01 2.143e+01 9.443e-01 H2O(g) 0.88 7.586e+00 0.068 2.878e-01 3.026e-01 1.485e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.576e+00 1.567e+00 ----------------------------Description of solution---------------------------- pH = 2.982 Charge balance pe = 12.604 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 981 Density (g/cm3) = 1.02055 Activity of water = 0.973 Ionic strength = 1.082e-03 Mass of water (kg) = 9.945e-01 Total alkalinity (eq/kg) = 2.272e-10 Total CO2 (mol/kg) = 1.576e+00 Temperature (deg C) = 75.00 Pressure (atm) = 544.80 Electrical balance (eq) = -2.259e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.104072e+02 Total O = 5.833750e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 0.00 OH- 2.949e-10 2.834e-10 -9.530 -9.548 -0.017 -2.54 H2O 5.551e+01 9.732e-01 1.744 -0.012 0.000 18.06 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -106.599 -106.599 0.000 32.22 C(4) 1.576e+00 CO2 1.574e+00 1.575e+00 0.197 0.197 0.000 28.93 HCO3- 1.082e-03 1.040e-03 -2.966 -2.983 -0.017 26.23 CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -0.15 H(0) 3.616e-35 H2 1.808e-35 1.808e-35 -34.743 -34.743 0.000 28.36 O(0) 5.879e-10 O2 2.939e-10 2.940e-10 -9.532 -9.532 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 545 atm) CH4(g) -103.99 -106.60 -2.61 CH4 CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364. H2(g) -31.61 -34.74 -3.13 H2 H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068. O2(g) -6.14 -9.53 -3.40 O2 Reaction step 25. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 636.28 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.41e-02 liters/mole P * Vm / RT: 0.98131 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.80 6.274e+02 0.360 2.143e+01 2.238e+01 9.471e-01 H2O(g) 0.95 8.849e+00 0.062 3.026e-01 3.156e-01 1.300e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.629e+00 1.620e+00 ----------------------------Description of solution---------------------------- pH = 2.958 Charge balance pe = 12.627 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 1038 Density (g/cm3) = 1.02342 Activity of water = 0.972 Ionic strength = 1.145e-03 Mass of water (kg) = 9.943e-01 Total alkalinity (eq/kg) = 2.269e-10 Total CO2 (mol/kg) = 1.629e+00 Temperature (deg C) = 75.00 Pressure (atm) = 636.28 Electrical balance (eq) = -2.256e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.103812e+02 Total O = 5.843032e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.145e-03 1.102e-03 -2.941 -2.958 -0.017 0.00 OH- 2.958e-10 2.839e-10 -9.529 -9.547 -0.018 -2.27 H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.99 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -106.618 -106.617 0.000 32.22 C(4) 1.629e+00 CO2 1.628e+00 1.628e+00 0.212 0.212 0.000 29.79 HCO3- 1.145e-03 1.100e-03 -2.941 -2.959 -0.017 26.47 CO3-2 1.566e-10 1.335e-10 -9.805 -9.874 -0.069 0.44 H(0) 3.326e-35 H2 1.663e-35 1.663e-35 -34.779 -34.779 0.000 28.33 O(0) 5.880e-10 O2 2.940e-10 2.941e-10 -9.532 -9.532 0.000 31.51 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 636 atm) CH4(g) -104.08 -106.62 -2.54 CH4 CO2(g) 1.90 0.21 -1.69 CO2 Pressure 627.4 atm, phi 0.360. H2(g) -31.65 -34.78 -3.13 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062. O2(g) -6.09 -9.53 -3.45 O2 Reaction step 26. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 748.40 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.23e-02 liters/mole P * Vm / RT: 1.10714 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.87 7.381e+02 0.363 2.238e+01 2.333e+01 9.548e-01 H2O(g) 1.01 1.032e+01 0.057 3.156e-01 3.263e-01 1.063e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.675e+00 1.665e+00 ----------------------------Description of solution---------------------------- pH = 2.930 Charge balance pe = 12.653 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 1106 Density (g/cm3) = 1.02658 Activity of water = 0.972 Ionic strength = 1.221e-03 Mass of water (kg) = 9.941e-01 Total alkalinity (eq/kg) = 2.261e-10 Total CO2 (mol/kg) = 1.675e+00 Temperature (deg C) = 75.00 Pressure (atm) = 748.40 Electrical balance (eq) = -2.248e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.103599e+02 Total O = 5.851008e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.221e-03 1.174e-03 -2.913 -2.930 -0.017 0.00 OH- 2.975e-10 2.854e-10 -9.526 -9.545 -0.018 -1.96 H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.91 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -106.642 -106.642 0.000 32.22 C(4) 1.675e+00 CO2 1.674e+00 1.674e+00 0.224 0.224 0.000 30.79 HCO3- 1.221e-03 1.172e-03 -2.913 -2.931 -0.018 26.75 CO3-2 1.723e-10 1.463e-10 -9.764 -9.835 -0.071 1.12 H(0) 3.004e-35 H2 1.502e-35 1.503e-35 -34.823 -34.823 0.000 28.29 O(0) 5.881e-10 O2 2.941e-10 2.941e-10 -9.532 -9.531 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 748 atm) CH4(g) -104.19 -106.64 -2.46 CH4 CO2(g) 1.89 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363. H2(g) -31.69 -34.82 -3.13 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057. O2(g) -6.03 -9.53 -3.51 O2 Reaction step 27. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 887.80 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.06e-02 liters/mole P * Vm / RT: 1.26122 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.94 8.758e+02 0.375 2.333e+01 2.431e+01 9.704e-01 H2O(g) 1.08 1.203e+01 0.053 3.263e-01 3.339e-01 7.633e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.705e+00 1.695e+00 ----------------------------Description of solution---------------------------- pH = 2.898 Charge balance pe = 12.682 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 1191 Density (g/cm3) = 1.03007 Activity of water = 0.971 Ionic strength = 1.316e-03 Mass of water (kg) = 9.940e-01 Total alkalinity (eq/kg) = 2.252e-10 Total CO2 (mol/kg) = 1.705e+00 Temperature (deg C) = 75.00 Pressure (atm) = 887.80 Electrical balance (eq) = -2.238e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.103446e+02 Total O = 5.856166e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.316e-03 1.264e-03 -2.881 -2.898 -0.018 0.00 OH- 3.006e-10 2.879e-10 -9.522 -9.541 -0.019 -1.60 H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.82 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -106.676 -106.676 0.000 32.22 C(4) 1.705e+00 CO2 1.704e+00 1.704e+00 0.231 0.232 0.000 31.94 HCO3- 1.316e-03 1.261e-03 -2.881 -2.899 -0.018 27.08 CO3-2 1.934e-10 1.634e-10 -9.714 -9.787 -0.073 1.91 H(0) 2.650e-35 H2 1.325e-35 1.325e-35 -34.878 -34.878 0.000 28.25 O(0) 5.882e-10 O2 2.941e-10 2.942e-10 -9.531 -9.531 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 888 atm) CH4(g) -104.32 -106.68 -2.36 CH4 CO2(g) 1.87 0.23 -1.64 CO2 Pressure 875.8 atm, phi 0.375. H2(g) -31.74 -34.88 -3.13 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053. O2(g) -5.95 -9.53 -3.58 O2 Reaction step 28. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1064.99 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.90e-02 liters/mole P * Vm / RT: 1.45380 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.02 1.051e+03 0.401 2.431e+01 2.530e+01 9.986e-01 H2O(g) 1.15 1.403e+01 0.051 3.339e-01 3.377e-01 3.793e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.706e+00 1.696e+00 ----------------------------Description of solution---------------------------- pH = 2.861 Charge balance pe = 12.717 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 1299 Density (g/cm3) = 1.03404 Activity of water = 0.971 Ionic strength = 1.436e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 2.244e-10 Total CO2 (mol/kg) = 1.706e+00 Temperature (deg C) = 75.00 Pressure (atm) = 1064.99 Electrical balance (eq) = -2.230e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.103371e+02 Total O = 5.856062e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.436e-03 1.377e-03 -2.843 -2.861 -0.018 0.00 OH- 3.053e-10 2.920e-10 -9.515 -9.535 -0.019 -1.18 H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.71 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -106.721 -106.721 0.000 32.22 C(4) 1.706e+00 CO2 1.705e+00 1.706e+00 0.232 0.232 0.000 33.27 HCO3- 1.436e-03 1.375e-03 -2.843 -2.862 -0.019 27.46 CO3-2 2.227e-10 1.871e-10 -9.652 -9.728 -0.076 2.85 H(0) 2.261e-35 H2 1.131e-35 1.131e-35 -34.947 -34.947 0.000 28.21 O(0) 5.883e-10 O2 2.941e-10 2.942e-10 -9.531 -9.531 0.000 30.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 1065 atm) CH4(g) -104.48 -106.72 -2.24 CH4 CO2(g) 1.85 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401. H2(g) -31.81 -34.95 -3.13 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051. O2(g) -5.86 -9.53 -3.67 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ USE solution 1 USE gas_phase 1 USE reaction 1 REACTION_TEMPERATURE 4 100 USER_GRAPH 2 -headings 100oC END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), but is not in solution or other phases. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 0.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.04e+01 liters/mole P * Vm / RT: 0.99132 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00 H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.120 Charge balance pe = -0.511 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1 Density (g/cm3) = 0.95835 Activity of water = 1.000 Ionic strength = 7.596e-07 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 2.209e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 100.00 Pressure (atm) = 1.00 Electrical balance (eq) = -2.208e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 24 Total H = 1.109467e+02 Total O = 5.547337e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.597e-07 7.588e-07 -6.119 -6.120 -0.001 -6.23 H+ 7.595e-07 7.586e-07 -6.119 -6.120 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80 H(0) 4.728e-15 H2 2.364e-15 2.364e-15 -14.626 -14.626 0.000 28.57 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.788 -43.788 0.000 33.90 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1 atm) H2(g) -11.53 -14.63 -3.10 H2 H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991. O2(g) -40.67 -43.79 -3.11 O2 Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 23.30 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.23e+00 liters/mole P * Vm / RT: 0.93389 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.35 2.216e+01 0.939 0.000e+00 7.749e-01 7.749e-01 H2O(g) 0.06 1.138e+00 0.877 3.285e-02 3.980e-02 6.953e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.253e-01 2.251e-01 ----------------------------Description of solution---------------------------- pH = 3.535 Charge balance pe = 2.074 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 365 Density (g/cm3) = 0.96456 Activity of water = 0.996 Ionic strength = 2.982e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 2.204e-10 Total CO2 (mol/kg) = 2.253e-01 Temperature (deg C) = 100.00 Pressure (atm) = 23.30 Electrical balance (eq) = -2.203e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109328e+02 Total O = 5.591664e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.982e-04 2.916e-04 -3.525 -3.535 -0.010 0.00 OH- 2.050e-09 2.003e-09 -8.688 -8.698 -0.010 -6.08 H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.78 C(-4) 9.256e-31 CH4 9.256e-31 9.257e-31 -30.034 -30.034 0.000 32.22 C(4) 2.253e-01 CO2 2.250e-01 2.250e-01 -0.648 -0.648 0.000 21.03 HCO3- 2.982e-04 2.914e-04 -3.525 -3.535 -0.010 22.85 CO3-2 7.839e-11 7.147e-11 -10.106 -10.146 -0.040 -7.44 H(0) 4.626e-15 H2 2.313e-15 2.313e-15 -14.636 -14.636 0.000 28.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.789 -43.789 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 23 atm) CH4(g) -26.99 -30.03 -3.04 CH4 CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939. H2(g) -11.53 -14.64 -3.10 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877. O2(g) -40.66 -43.79 -3.13 O2 Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 44.13 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.09e-01 liters/mole P * Vm / RT: 0.87714 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.63 4.284e+01 0.888 7.749e-01 1.595e+00 8.200e-01 H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.344e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.055e-01 4.052e-01 ----------------------------Description of solution---------------------------- pH = 3.406 Charge balance pe = 1.985 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 493 Density (g/cm3) = 0.96949 Activity of water = 0.993 Ionic strength = 4.034e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 2.207e-10 Total CO2 (mol/kg) = 4.055e-01 Temperature (deg C) = 100.00 Pressure (atm) = 44.13 Electrical balance (eq) = -2.206e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109161e+02 Total O = 5.626837e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.034e-04 3.930e-04 -3.394 -3.406 -0.011 0.00 OH- 1.547e-09 1.506e-09 -8.810 -8.822 -0.012 -5.97 H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76 C(-4) 9.093e-29 CH4 9.093e-29 9.094e-29 -28.041 -28.041 0.000 32.22 C(4) 4.055e-01 CO2 4.051e-01 4.051e-01 -0.392 -0.392 0.000 21.38 HCO3- 4.034e-04 3.927e-04 -3.394 -3.406 -0.012 22.95 CO3-2 8.115e-11 7.293e-11 -10.091 -10.137 -0.046 -7.19 H(0) 1.241e-14 H2 6.207e-15 6.207e-15 -14.207 -14.207 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.665 -44.665 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 44 atm) CH4(g) -25.02 -28.04 -3.03 CH4 CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888. H2(g) -11.11 -14.21 -3.10 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779. O2(g) -41.53 -44.66 -3.14 O2 Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 63.41 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.98e-01 liters/mole P * Vm / RT: 0.82509 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.79 6.194e+01 0.843 1.595e+00 2.452e+00 8.568e-01 H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.800e-02 9.850e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.489e-01 5.483e-01 ----------------------------Description of solution---------------------------- pH = 3.338 Charge balance pe = 1.931 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 577 Density (g/cm3) = 0.97342 Activity of water = 0.991 Ionic strength = 4.723e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 2.205e-10 Total CO2 (mol/kg) = 5.489e-01 Temperature (deg C) = 100.00 Pressure (atm) = 63.41 Electrical balance (eq) = -2.202e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.108964e+02 Total O = 5.654487e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.723e-04 4.593e-04 -3.326 -3.338 -0.012 0.00 OH- 1.344e-09 1.305e-09 -8.872 -8.884 -0.013 -5.87 H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74 C(-4) 1.119e-27 CH4 1.119e-27 1.119e-27 -26.951 -26.951 0.000 32.22 C(4) 5.489e-01 CO2 5.484e-01 5.485e-01 -0.261 -0.261 0.000 21.69 HCO3- 4.723e-04 4.590e-04 -3.326 -3.338 -0.012 23.04 CO3-2 8.336e-11 7.430e-11 -10.079 -10.129 -0.050 -6.96 H(0) 2.130e-14 H2 1.065e-14 1.065e-14 -13.973 -13.973 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.151 -45.151 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 63 atm) CH4(g) -23.94 -26.95 -3.01 CH4 CO2(g) 1.68 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843. H2(g) -10.87 -13.97 -3.10 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694. O2(g) -42.00 -45.15 -3.15 O2 Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 81.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.94e-01 liters/mole P * Vm / RT: 0.77826 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.90 7.954e+01 0.804 2.452e+00 3.338e+00 8.859e-01 H2O(g) 0.22 1.655e+00 0.620 5.800e-02 6.944e-02 1.144e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.632e-01 6.624e-01 ----------------------------Description of solution---------------------------- pH = 3.295 Charge balance pe = 1.925 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 637 Density (g/cm3) = 0.97657 Activity of water = 0.989 Ionic strength = 5.222e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 2.207e-10 Total CO2 (mol/kg) = 6.632e-01 Temperature (deg C) = 100.00 Pressure (atm) = 81.19 Electrical balance (eq) = -2.205e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108736e+02 Total O = 5.676155e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.222e-04 5.071e-04 -3.282 -3.295 -0.013 0.00 OH- 1.234e-09 1.197e-09 -8.909 -8.922 -0.013 -5.78 H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72 C(-4) 3.243e-27 CH4 3.243e-27 3.244e-27 -26.489 -26.489 0.000 32.22 C(4) 6.632e-01 CO2 6.627e-01 6.628e-01 -0.179 -0.179 0.000 21.98 HCO3- 5.222e-04 5.067e-04 -3.282 -3.295 -0.013 23.13 CO3-2 8.526e-11 7.558e-11 -10.069 -10.122 -0.052 -6.76 H(0) 2.623e-14 H2 1.311e-14 1.311e-14 -13.882 -13.882 0.000 28.53 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.347 -45.346 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 81 atm) CH4(g) -23.50 -26.49 -2.99 CH4 CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804. H2(g) -10.78 -13.88 -3.10 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620. O2(g) -42.19 -45.35 -3.16 O2 Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 97.67 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.31e-01 liters/mole P * Vm / RT: 0.73690 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.98 9.580e+01 0.770 3.338e+00 4.246e+00 9.083e-01 H2O(g) 0.27 1.862e+00 0.556 6.944e-02 8.254e-02 1.310e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.553e-01 7.541e-01 ----------------------------Description of solution---------------------------- pH = 3.265 Charge balance pe = 3.443 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 683 Density (g/cm3) = 0.97912 Activity of water = 0.987 Ionic strength = 5.601e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 2.206e-10 Total CO2 (mol/kg) = 7.553e-01 Temperature (deg C) = 100.00 Pressure (atm) = 97.67 Electrical balance (eq) = -2.202e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.108474e+02 Total O = 5.693194e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.601e-04 5.434e-04 -3.252 -3.265 -0.013 0.00 OH- 1.166e-09 1.129e-09 -8.933 -8.947 -0.014 -5.70 H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71 C(-4) 4.567e-39 CH4 4.567e-39 4.567e-39 -38.340 -38.340 0.000 32.22 C(4) 7.553e-01 CO2 7.547e-01 7.548e-01 -0.122 -0.122 0.000 22.25 HCO3- 5.601e-04 5.430e-04 -3.252 -3.265 -0.014 23.20 CO3-2 8.695e-11 7.678e-11 -10.061 -10.115 -0.054 -6.58 H(0) 2.738e-17 H2 1.369e-17 1.369e-17 -16.864 -16.864 0.000 28.52 O(0) 8.004e-40 O2 4.002e-40 4.003e-40 -39.398 -39.398 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 98 atm) CH4(g) -35.36 -38.34 -2.98 CH4 CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770. H2(g) -13.76 -16.86 -3.10 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556. O2(g) -36.23 -39.40 -3.17 O2 Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 113.09 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.90e-01 liters/mole P * Vm / RT: 0.70109 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.05 1.110e+02 0.740 4.246e+00 5.171e+00 9.249e-01 H2O(g) 0.32 2.089e+00 0.499 8.254e-02 9.733e-02 1.479e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.307e-01 8.292e-01 ----------------------------Description of solution---------------------------- pH = 3.242 Charge balance pe = 9.595 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 719 Density (g/cm3) = 0.98124 Activity of water = 0.986 Ionic strength = 5.903e-04 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 2.204e-10 Total CO2 (mol/kg) = 8.307e-01 Temperature (deg C) = 100.00 Pressure (atm) = 113.09 Electrical balance (eq) = -2.201e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.108178e+02 Total O = 5.706733e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.903e-04 5.723e-04 -3.229 -3.242 -0.013 0.00 OH- 1.120e-09 1.084e-09 -8.951 -8.965 -0.014 -5.62 H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -87.347 -87.347 0.000 32.22 C(4) 8.307e-01 CO2 8.301e-01 8.302e-01 -0.081 -0.081 0.000 22.49 HCO3- 5.903e-04 5.718e-04 -3.229 -3.243 -0.014 23.27 CO3-2 8.850e-11 7.791e-11 -10.053 -10.108 -0.055 -6.41 H(0) 1.484e-29 H2 7.419e-30 7.420e-30 -29.130 -29.130 0.000 28.52 O(0) 2.647e-15 O2 1.323e-15 1.324e-15 -14.878 -14.878 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 113 atm) CH4(g) -84.38 -87.35 -2.96 CH4 CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740. H2(g) -26.03 -29.13 -3.10 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499. O2(g) -11.70 -14.88 -3.17 O2 Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 127.80 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.61e-01 liters/mole P * Vm / RT: 0.67082 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.10 1.255e+02 0.713 5.171e+00 6.108e+00 9.370e-01 H2O(g) 0.37 2.338e+00 0.450 9.733e-02 1.138e-01 1.649e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.940e-01 8.922e-01 ----------------------------Description of solution---------------------------- pH = 3.225 Charge balance pe = 2.331 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 750 Density (g/cm3) = 0.98304 Activity of water = 0.985 Ionic strength = 6.153e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 2.208e-10 Total CO2 (mol/kg) = 8.940e-01 Temperature (deg C) = 100.00 Pressure (atm) = 127.80 Electrical balance (eq) = -2.203e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.107848e+02 Total O = 5.717674e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.153e-04 5.962e-04 -3.211 -3.225 -0.014 0.00 OH- 1.086e-09 1.051e-09 -8.964 -8.978 -0.014 -5.55 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68 C(-4) 8.521e-30 CH4 8.521e-30 8.522e-30 -29.070 -29.069 0.000 32.22 C(4) 8.940e-01 CO2 8.934e-01 8.935e-01 -0.049 -0.049 0.000 22.72 HCO3- 6.153e-04 5.956e-04 -3.211 -3.225 -0.014 23.34 CO3-2 8.995e-11 7.899e-11 -10.046 -10.102 -0.056 -6.25 H(0) 5.358e-15 H2 2.679e-15 2.679e-15 -14.572 -14.572 0.000 28.51 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.006 -44.005 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 128 atm) CH4(g) -26.12 -29.07 -2.95 CH4 CO2(g) 1.87 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713. H2(g) -11.47 -14.57 -3.10 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450. O2(g) -40.82 -44.01 -3.18 O2 Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 142.14 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.39e-01 liters/mole P * Vm / RT: 0.64603 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.14 1.395e+02 0.688 6.108e+00 7.053e+00 9.456e-01 H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.488e-01 9.465e-01 ----------------------------Description of solution---------------------------- pH = 3.210 Charge balance pe = 2.027 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 776 Density (g/cm3) = 0.98463 Activity of water = 0.984 Ionic strength = 6.368e-04 Mass of water (kg) = 9.976e-01 Total alkalinity (eq/kg) = 2.210e-10 Total CO2 (mol/kg) = 9.488e-01 Temperature (deg C) = 100.00 Pressure (atm) = 142.14 Electrical balance (eq) = -2.205e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.107484e+02 Total O = 5.726730e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.368e-04 6.167e-04 -3.196 -3.210 -0.014 0.00 OH- 1.061e-09 1.026e-09 -8.974 -8.989 -0.015 -5.48 H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67 C(-4) 3.178e-27 CH4 3.178e-27 3.178e-27 -26.498 -26.498 0.000 32.22 C(4) 9.488e-01 CO2 9.482e-01 9.483e-01 -0.023 -0.023 0.000 22.94 HCO3- 6.368e-04 6.161e-04 -3.196 -3.210 -0.014 23.40 CO3-2 9.135e-11 8.006e-11 -10.039 -10.097 -0.057 -6.10 H(0) 2.300e-14 H2 1.150e-14 1.150e-14 -13.939 -13.939 0.000 28.50 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.283 -45.282 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 142 atm) CH4(g) -23.56 -26.50 -2.94 CH4 CO2(g) 1.89 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688. H2(g) -10.84 -13.94 -3.10 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406. O2(g) -42.09 -45.28 -3.19 O2 Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 156.52 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.23e-01 liters/mole P * Vm / RT: 0.62666 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.19 1.536e+02 0.665 7.053e+00 8.005e+00 9.515e-01 H2O(g) 0.46 2.913e+00 0.367 1.320e-01 1.518e-01 1.983e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.978e-01 9.951e-01 ----------------------------Description of solution---------------------------- pH = 3.197 Charge balance pe = 1.928 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 799 Density (g/cm3) = 0.98607 Activity of water = 0.983 Ionic strength = 6.561e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 2.212e-10 Total CO2 (mol/kg) = 9.978e-01 Temperature (deg C) = 100.00 Pressure (atm) = 156.52 Electrical balance (eq) = -2.206e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.107088e+02 Total O = 5.734457e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.561e-04 6.351e-04 -3.183 -3.197 -0.014 0.00 OH- 1.042e-09 1.007e-09 -8.982 -8.997 -0.015 -5.41 H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66 C(-4) 2.534e-26 CH4 2.534e-26 2.535e-26 -25.596 -25.596 0.000 32.22 C(4) 9.978e-01 CO2 9.972e-01 9.973e-01 -0.001 -0.001 0.000 23.16 HCO3- 6.561e-04 6.345e-04 -3.183 -3.198 -0.015 23.47 CO3-2 9.274e-11 8.114e-11 -10.033 -10.091 -0.058 -5.95 H(0) 3.784e-14 H2 1.892e-14 1.892e-14 -13.723 -13.723 0.000 28.50 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.726 -45.726 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 157 atm) CH4(g) -22.67 -25.60 -2.93 CH4 CO2(g) 1.90 -0.00 -1.91 CO2 Pressure 153.6 atm, phi 0.665. H2(g) -10.62 -13.72 -3.10 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367. O2(g) -42.53 -45.73 -3.20 O2 Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 171.35 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.09e-01 liters/mole P * Vm / RT: 0.61268 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.23 1.681e+02 0.644 8.005e+00 8.960e+00 9.551e-01 H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.140e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.043e+00 1.040e+00 ----------------------------Description of solution---------------------------- pH = 3.186 Charge balance pe = 1.869 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 821 Density (g/cm3) = 0.98743 Activity of water = 0.982 Ionic strength = 6.741e-04 Mass of water (kg) = 9.969e-01 Total alkalinity (eq/kg) = 2.216e-10 Total CO2 (mol/kg) = 1.043e+00 Temperature (deg C) = 100.00 Pressure (atm) = 171.35 Electrical balance (eq) = -2.209e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.106660e+02 Total O = 5.741291e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.741e-04 6.523e-04 -3.171 -3.186 -0.014 0.00 OH- 1.025e-09 9.905e-10 -8.989 -9.004 -0.015 -5.34 H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64 C(-4) 9.646e-26 CH4 9.646e-26 9.648e-26 -25.016 -25.016 0.000 32.22 C(4) 1.043e+00 CO2 1.043e+00 1.043e+00 0.018 0.018 0.000 23.39 HCO3- 6.741e-04 6.517e-04 -3.171 -3.186 -0.015 23.53 CO3-2 9.418e-11 8.226e-11 -10.026 -10.085 -0.059 -5.79 H(0) 5.180e-14 H2 2.590e-14 2.591e-14 -13.587 -13.587 0.000 28.49 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.011 -46.011 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 171 atm) CH4(g) -22.10 -25.02 -2.92 CH4 CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644. H2(g) -10.49 -13.59 -3.10 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331. O2(g) -42.81 -46.01 -3.20 O2 Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 187.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.89e-02 liters/mole P * Vm / RT: 0.60411 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.26 1.835e+02 0.623 8.960e+00 9.917e+00 9.571e-01 H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.087e+00 1.083e+00 ----------------------------Description of solution---------------------------- pH = 3.175 Charge balance pe = 1.833 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 842 Density (g/cm3) = 0.98876 Activity of water = 0.982 Ionic strength = 6.916e-04 Mass of water (kg) = 9.965e-01 Total alkalinity (eq/kg) = 2.220e-10 Total CO2 (mol/kg) = 1.087e+00 Temperature (deg C) = 100.00 Pressure (atm) = 187.08 Electrical balance (eq) = -2.212e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.106202e+02 Total O = 5.747577e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.916e-04 6.690e-04 -3.160 -3.175 -0.014 0.00 OH- 1.011e-09 9.765e-10 -8.995 -9.010 -0.015 -5.27 H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63 C(-4) 2.329e-25 CH4 2.329e-25 2.329e-25 -24.633 -24.633 0.000 32.22 C(4) 1.087e+00 CO2 1.086e+00 1.086e+00 0.036 0.036 0.000 23.63 HCO3- 6.916e-04 6.683e-04 -3.160 -3.175 -0.015 23.60 CO3-2 9.570e-11 8.346e-11 -10.019 -10.079 -0.059 -5.63 H(0) 6.331e-14 H2 3.166e-14 3.166e-14 -13.500 -13.499 0.000 28.48 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.198 -46.198 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 187 atm) CH4(g) -21.73 -24.63 -2.90 CH4 CO2(g) 1.93 0.04 -1.90 CO2 Pressure 183.5 atm, phi 0.623. H2(g) -10.40 -13.50 -3.10 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300. O2(g) -42.98 -46.20 -3.21 O2 Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 204.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.01e-02 liters/mole P * Vm / RT: 0.60102 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.30 2.001e+02 0.602 9.917e+00 1.087e+01 9.578e-01 H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.422e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.130e+00 1.125e+00 ----------------------------Description of solution---------------------------- pH = 3.164 Charge balance pe = 1.791 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 863 Density (g/cm3) = 0.99010 Activity of water = 0.981 Ionic strength = 7.091e-04 Mass of water (kg) = 9.960e-01 Total alkalinity (eq/kg) = 2.227e-10 Total CO2 (mol/kg) = 1.130e+00 Temperature (deg C) = 100.00 Pressure (atm) = 204.19 Electrical balance (eq) = -2.218e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105718e+02 Total O = 5.753594e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.091e-04 6.858e-04 -3.149 -3.164 -0.015 0.00 OH- 9.987e-10 9.642e-10 -9.001 -9.016 -0.015 -5.19 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61 C(-4) 6.224e-25 CH4 6.224e-25 6.225e-25 -24.206 -24.206 0.000 32.22 C(4) 1.130e+00 CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 23.88 HCO3- 7.091e-04 6.850e-04 -3.149 -3.164 -0.015 23.67 CO3-2 9.735e-11 8.477e-11 -10.012 -10.072 -0.060 -5.46 H(0) 7.935e-14 H2 3.968e-14 3.968e-14 -13.401 -13.401 0.000 28.48 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.407 -46.407 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 204 atm) CH4(g) -21.32 -24.21 -2.89 CH4 CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602. H2(g) -10.30 -13.40 -3.10 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271. O2(g) -43.19 -46.41 -3.22 O2 Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 223.21 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.28e-02 liters/mole P * Vm / RT: 0.60354 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.34 2.187e+02 0.582 1.087e+01 1.183e+01 9.574e-01 H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.540e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.173e+00 1.168e+00 ----------------------------Description of solution---------------------------- pH = 3.153 Charge balance pe = 1.794 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 885 Density (g/cm3) = 0.99148 Activity of water = 0.980 Ionic strength = 7.273e-04 Mass of water (kg) = 9.956e-01 Total alkalinity (eq/kg) = 2.278e-10 Total CO2 (mol/kg) = 1.173e+00 Temperature (deg C) = 100.00 Pressure (atm) = 223.21 Electrical balance (eq) = -2.268e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105210e+02 Total O = 5.759571e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.273e-04 7.031e-04 -3.138 -3.153 -0.015 0.00 OH- 9.875e-10 9.530e-10 -9.005 -9.021 -0.015 -5.11 H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.60 C(-4) 7.353e-25 CH4 7.353e-25 7.354e-25 -24.134 -24.133 0.000 32.22 C(4) 1.173e+00 CO2 1.172e+00 1.172e+00 0.069 0.069 0.000 24.16 HCO3- 7.273e-04 7.023e-04 -3.138 -3.153 -0.015 23.75 CO3-2 9.919e-11 8.625e-11 -10.004 -10.064 -0.061 -5.27 H(0) 8.102e-14 H2 4.051e-14 4.052e-14 -13.392 -13.392 0.000 28.47 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.440 -46.440 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 223 atm) CH4(g) -21.26 -24.13 -2.87 CH4 CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582. H2(g) -10.29 -13.39 -3.10 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244. O2(g) -43.21 -46.44 -3.23 O2 Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 244.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.66e-02 liters/mole P * Vm / RT: 0.61189 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.38 2.396e+02 0.562 1.183e+01 1.279e+01 9.562e-01 H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.636e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.217e+00 1.211e+00 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance pe = 1.811 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 908 Density (g/cm3) = 0.99292 Activity of water = 0.979 Ionic strength = 7.466e-04 Mass of water (kg) = 9.951e-01 Total alkalinity (eq/kg) = 2.284e-10 Total CO2 (mol/kg) = 1.217e+00 Temperature (deg C) = 100.00 Pressure (atm) = 244.71 Electrical balance (eq) = -2.273e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.104682e+02 Total O = 5.765698e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.466e-04 7.214e-04 -3.127 -3.142 -0.015 0.00 OH- 9.772e-10 9.427e-10 -9.010 -9.026 -0.016 -5.01 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58 C(-4) 6.683e-25 CH4 6.683e-25 6.684e-25 -24.175 -24.175 0.000 32.22 C(4) 1.217e+00 CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 24.47 HCO3- 7.466e-04 7.206e-04 -3.127 -3.142 -0.015 23.84 CO3-2 1.013e-10 8.794e-11 -9.994 -10.056 -0.061 -5.05 H(0) 7.736e-14 H2 3.868e-14 3.868e-14 -13.413 -13.412 0.000 28.46 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.417 -46.417 0.000 33.14 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 245 atm) CH4(g) -21.32 -24.17 -2.85 CH4 CO2(g) 1.96 0.09 -1.88 CO2 Pressure 239.6 atm, phi 0.562. H2(g) -10.31 -13.41 -3.10 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220. O2(g) -43.17 -46.42 -3.24 O2 Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 269.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.12e-02 liters/mole P * Vm / RT: 0.62636 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.42 2.636e+02 0.543 1.279e+01 1.374e+01 9.543e-01 H2O(g) 0.76 5.738e+00 0.198 2.721e-01 2.992e-01 2.708e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.264e+00 1.257e+00 ----------------------------Description of solution---------------------------- pH = 3.130 Charge balance pe = 1.890 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 933 Density (g/cm3) = 0.99446 Activity of water = 0.978 Ionic strength = 7.674e-04 Mass of water (kg) = 9.946e-01 Total alkalinity (eq/kg) = 2.288e-10 Total CO2 (mol/kg) = 1.264e+00 Temperature (deg C) = 100.00 Pressure (atm) = 269.32 Electrical balance (eq) = -2.276e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 42 Total H = 1.104141e+02 Total O = 5.772131e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.674e-04 7.412e-04 -3.115 -3.130 -0.015 0.00 OH- 9.679e-10 9.333e-10 -9.014 -9.030 -0.016 -4.90 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56 C(-4) 1.948e-25 CH4 1.948e-25 1.948e-25 -24.710 -24.710 0.000 32.22 C(4) 1.264e+00 CO2 1.263e+00 1.263e+00 0.101 0.102 0.000 24.82 HCO3- 7.674e-04 7.404e-04 -3.115 -3.131 -0.016 23.94 CO3-2 1.037e-10 8.989e-11 -9.984 -10.046 -0.062 -4.81 H(0) 5.547e-14 H2 2.773e-14 2.774e-14 -13.557 -13.557 0.000 28.45 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.147 -46.147 0.000 33.07 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 269 atm) CH4(g) -21.88 -24.71 -2.83 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543. H2(g) -10.46 -13.56 -3.10 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198. O2(g) -42.89 -46.15 -3.26 O2 Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 297.77 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.66e-02 liters/mole P * Vm / RT: 0.64737 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.46 2.913e+02 0.524 1.374e+01 1.469e+01 9.519e-01 H2O(g) 0.81 6.476e+00 0.179 2.992e-01 3.267e-01 2.751e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.313e+00 1.305e+00 ----------------------------Description of solution---------------------------- pH = 3.117 Charge balance pe = 1.952 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 961 Density (g/cm3) = 0.99611 Activity of water = 0.978 Ionic strength = 7.902e-04 Mass of water (kg) = 9.941e-01 Total alkalinity (eq/kg) = 2.292e-10 Total CO2 (mol/kg) = 1.313e+00 Temperature (deg C) = 100.00 Pressure (atm) = 297.77 Electrical balance (eq) = -2.278e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 74 Total H = 1.103591e+02 Total O = 5.779000e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.902e-04 7.630e-04 -3.102 -3.117 -0.015 0.00 OH- 9.593e-10 9.246e-10 -9.018 -9.034 -0.016 -4.78 H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54 C(-4) 7.852e-26 CH4 7.852e-26 7.853e-26 -25.105 -25.105 0.000 32.22 C(4) 1.313e+00 CO2 1.312e+00 1.312e+00 0.118 0.118 0.000 25.21 HCO3- 7.902e-04 7.621e-04 -3.102 -3.118 -0.016 24.06 CO3-2 1.065e-10 9.218e-11 -9.972 -10.035 -0.063 -4.54 H(0) 4.302e-14 H2 2.151e-14 2.151e-14 -13.667 -13.667 0.000 28.44 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.948 -45.948 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 298 atm) CH4(g) -22.29 -25.10 -2.81 CH4 CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524. H2(g) -10.57 -13.67 -3.10 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179. O2(g) -42.68 -45.95 -3.27 O2 Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 330.87 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.25e-02 liters/mole P * Vm / RT: 0.67541 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.51 3.235e+02 0.507 1.469e+01 1.564e+01 9.492e-01 H2O(g) 0.86 7.327e+00 0.161 3.267e-01 3.543e-01 2.760e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.365e+00 1.356e+00 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance pe = 1.850 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 991 Density (g/cm3) = 0.99788 Activity of water = 0.977 Ionic strength = 8.155e-04 Mass of water (kg) = 9.936e-01 Total alkalinity (eq/kg) = 2.295e-10 Total CO2 (mol/kg) = 1.365e+00 Temperature (deg C) = 100.00 Pressure (atm) = 330.87 Electrical balance (eq) = -2.280e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 81 Total H = 1.103039e+02 Total O = 5.786399e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.155e-04 7.871e-04 -3.089 -3.104 -0.015 0.00 OH- 9.515e-10 9.166e-10 -9.022 -9.038 -0.016 -4.64 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51 C(-4) 6.603e-25 CH4 6.603e-25 6.605e-25 -24.180 -24.180 0.000 32.22 C(4) 1.365e+00 CO2 1.364e+00 1.364e+00 0.135 0.135 0.000 25.66 HCO3- 8.155e-04 7.862e-04 -3.089 -3.104 -0.016 24.19 CO3-2 1.099e-10 9.489e-11 -9.959 -10.023 -0.064 -4.23 H(0) 7.108e-14 H2 3.554e-14 3.555e-14 -13.449 -13.449 0.000 28.43 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.409 -46.409 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 331 atm) CH4(g) -21.40 -24.18 -2.78 CH4 CO2(g) 1.99 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507. H2(g) -10.35 -13.45 -3.10 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161. O2(g) -43.12 -46.41 -3.29 O2 Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 369.58 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.89e-02 liters/mole P * Vm / RT: 0.71115 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.56 3.613e+02 0.490 1.564e+01 1.659e+01 9.464e-01 H2O(g) 0.92 8.310e+00 0.145 3.543e-01 3.816e-01 2.732e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.419e+00 1.410e+00 ----------------------------Description of solution---------------------------- pH = 3.089 Charge balance pe = 1.953 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1026 Density (g/cm3) = 0.99979 Activity of water = 0.976 Ionic strength = 8.440e-04 Mass of water (kg) = 9.931e-01 Total alkalinity (eq/kg) = 2.297e-10 Total CO2 (mol/kg) = 1.419e+00 Temperature (deg C) = 100.00 Pressure (atm) = 369.58 Electrical balance (eq) = -2.281e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 86 Total H = 1.102492e+02 Total O = 5.794382e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.440e-04 8.142e-04 -3.074 -3.089 -0.016 0.00 OH- 9.446e-10 9.095e-10 -9.025 -9.041 -0.016 -4.48 H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48 C(-4) 1.270e-25 CH4 1.270e-25 1.270e-25 -24.896 -24.896 0.000 32.22 C(4) 1.419e+00 CO2 1.419e+00 1.419e+00 0.152 0.152 0.000 26.18 HCO3- 8.439e-04 8.132e-04 -3.074 -3.090 -0.016 24.34 CO3-2 1.138e-10 9.812e-11 -9.944 -10.008 -0.065 -3.88 H(0) 4.550e-14 H2 2.275e-14 2.275e-14 -13.643 -13.643 0.000 28.41 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.051 -46.051 0.000 32.80 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 370 atm) CH4(g) -22.14 -24.90 -2.75 CH4 CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490. H2(g) -10.54 -13.64 -3.10 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145. O2(g) -42.74 -46.05 -3.31 O2 Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 415.02 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.57e-02 liters/mole P * Vm / RT: 0.75540 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.61 4.056e+02 0.476 1.659e+01 1.753e+01 9.439e-01 H2O(g) 0.98 9.442e+00 0.131 3.816e-01 4.082e-01 2.662e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.477e+00 1.466e+00 ----------------------------Description of solution---------------------------- pH = 3.073 Charge balance pe = 1.973 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1064 Density (g/cm3) = 1.00185 Activity of water = 0.975 Ionic strength = 8.762e-04 Mass of water (kg) = 9.926e-01 Total alkalinity (eq/kg) = 2.300e-10 Total CO2 (mol/kg) = 1.477e+00 Temperature (deg C) = 100.00 Pressure (atm) = 415.02 Electrical balance (eq) = -2.283e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 94 Total H = 1.101960e+02 Total O = 5.802949e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.762e-04 8.448e-04 -3.057 -3.073 -0.016 0.00 OH- 9.387e-10 9.033e-10 -9.027 -9.044 -0.017 -4.29 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44 C(-4) 1.167e-25 CH4 1.167e-25 1.167e-25 -24.933 -24.933 0.000 32.22 C(4) 1.477e+00 CO2 1.476e+00 1.476e+00 0.169 0.169 0.000 26.77 HCO3- 8.762e-04 8.437e-04 -3.057 -3.074 -0.016 24.51 CO3-2 1.186e-10 1.020e-10 -9.926 -9.991 -0.066 -3.47 H(0) 4.285e-14 H2 2.143e-14 2.143e-14 -13.669 -13.669 0.000 28.39 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.034 -46.034 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 415 atm) CH4(g) -22.21 -24.93 -2.72 CH4 CO2(g) 2.00 0.17 -1.83 CO2 Pressure 405.6 atm, phi 0.476. H2(g) -10.57 -13.67 -3.10 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131. O2(g) -42.70 -46.03 -3.33 O2 Reaction step 21. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 468.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.29e-02 liters/mole P * Vm / RT: 0.80922 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.66 4.578e+02 0.465 1.753e+01 1.848e+01 9.419e-01 H2O(g) 1.03 1.075e+01 0.119 4.082e-01 4.337e-01 2.547e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.536e+00 1.524e+00 ----------------------------Description of solution---------------------------- pH = 3.056 Charge balance pe = 1.928 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1109 Density (g/cm3) = 1.00407 Activity of water = 0.974 Ionic strength = 9.129e-04 Mass of water (kg) = 9.922e-01 Total alkalinity (eq/kg) = 2.304e-10 Total CO2 (mol/kg) = 1.536e+00 Temperature (deg C) = 100.00 Pressure (atm) = 468.56 Electrical balance (eq) = -2.286e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 43 Total H = 1.101451e+02 Total O = 5.812017e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.129e-04 8.797e-04 -3.040 -3.056 -0.016 0.00 OH- 9.339e-10 8.982e-10 -9.030 -9.047 -0.017 -4.08 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40 C(-4) 3.608e-25 CH4 3.608e-25 3.608e-25 -24.443 -24.443 0.000 32.22 C(4) 1.536e+00 CO2 1.535e+00 1.535e+00 0.186 0.186 0.000 27.44 HCO3- 9.129e-04 8.786e-04 -3.040 -3.056 -0.017 24.71 CO3-2 1.243e-10 1.067e-10 -9.905 -9.972 -0.067 -3.01 H(0) 5.438e-14 H2 2.719e-14 2.719e-14 -13.566 -13.566 0.000 28.38 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.281 -46.281 0.000 32.55 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 469 atm) CH4(g) -21.76 -24.44 -2.68 CH4 CO2(g) 2.00 0.19 -1.82 CO2 Pressure 457.8 atm, phi 0.465. H2(g) -10.46 -13.57 -3.10 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119. O2(g) -42.92 -46.28 -3.36 O2 Reaction step 22. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 531.88 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.03e-02 liters/mole P * Vm / RT: 0.87397 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.72 5.196e+02 0.456 1.848e+01 1.942e+01 9.412e-01 H2O(g) 1.09 1.224e+01 0.108 4.337e-01 4.575e-01 2.382e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.596e+00 1.583e+00 ----------------------------Description of solution---------------------------- pH = 3.036 Charge balance pe = 1.962 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1160 Density (g/cm3) = 1.00643 Activity of water = 0.973 Ionic strength = 9.553e-04 Mass of water (kg) = 9.917e-01 Total alkalinity (eq/kg) = 2.302e-10 Total CO2 (mol/kg) = 1.596e+00 Temperature (deg C) = 100.00 Pressure (atm) = 531.88 Electrical balance (eq) = -2.283e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 51 Total H = 1.100974e+02 Total O = 5.821395e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.553e-04 9.200e-04 -3.020 -3.036 -0.016 0.00 OH- 9.306e-10 8.943e-10 -9.031 -9.049 -0.017 -3.84 H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35 C(-4) 2.715e-25 CH4 2.715e-25 2.716e-25 -24.566 -24.566 0.000 32.22 C(4) 1.596e+00 CO2 1.595e+00 1.595e+00 0.203 0.203 0.000 28.20 HCO3- 9.553e-04 9.187e-04 -3.020 -3.037 -0.017 24.93 CO3-2 1.313e-10 1.124e-10 -9.882 -9.949 -0.068 -2.48 H(0) 4.815e-14 H2 2.407e-14 2.408e-14 -13.618 -13.618 0.000 28.35 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.222 -46.222 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 532 atm) CH4(g) -21.93 -24.57 -2.63 CH4 CO2(g) 2.01 0.20 -1.80 CO2 Pressure 519.6 atm, phi 0.456. H2(g) -10.52 -13.62 -3.10 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108. O2(g) -42.83 -46.22 -3.39 O2 Reaction step 23. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 607.13 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole P * Vm / RT: 0.95145 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.77 5.932e+02 0.452 1.942e+01 2.036e+01 9.425e-01 H2O(g) 1.14 1.396e+01 0.099 4.575e-01 4.791e-01 2.163e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.654e+00 1.640e+00 ----------------------------Description of solution---------------------------- pH = 3.015 Charge balance pe = 1.961 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1219 Density (g/cm3) = 1.00895 Activity of water = 0.972 Ionic strength = 1.005e-03 Mass of water (kg) = 9.913e-01 Total alkalinity (eq/kg) = 2.301e-10 Total CO2 (mol/kg) = 1.654e+00 Temperature (deg C) = 100.00 Pressure (atm) = 607.13 Electrical balance (eq) = -2.282e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.100542e+02 Total O = 5.830724e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.005e-03 9.667e-04 -2.998 -3.015 -0.017 0.00 OH- 9.289e-10 8.919e-10 -9.032 -9.050 -0.018 -3.57 H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29 C(-4) 3.938e-25 CH4 3.938e-25 3.939e-25 -24.405 -24.405 0.000 32.22 C(4) 1.654e+00 CO2 1.653e+00 1.654e+00 0.218 0.218 0.000 29.06 HCO3- 1.005e-03 9.654e-04 -2.998 -3.015 -0.017 25.19 CO3-2 1.399e-10 1.194e-10 -9.854 -9.923 -0.069 -1.88 H(0) 4.983e-14 H2 2.492e-14 2.492e-14 -13.604 -13.603 0.000 28.33 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.308 -46.308 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 607 atm) CH4(g) -21.83 -24.40 -2.58 CH4 CO2(g) 2.00 0.22 -1.79 CO2 Pressure 593.2 atm, phi 0.452. H2(g) -10.50 -13.60 -3.10 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099. O2(g) -42.88 -46.31 -3.43 O2 Reaction step 24. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 697.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.59e-02 liters/mole P * Vm / RT: 1.04413 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.83 6.812e+02 0.452 2.036e+01 2.131e+01 9.472e-01 H2O(g) 1.20 1.592e+01 0.091 4.791e-01 4.980e-01 1.886e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.708e+00 1.693e+00 ----------------------------Description of solution---------------------------- pH = 2.991 Charge balance pe = 2.023 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1289 Density (g/cm3) = 1.01163 Activity of water = 0.971 Ionic strength = 1.062e-03 Mass of water (kg) = 9.910e-01 Total alkalinity (eq/kg) = 2.308e-10 Total CO2 (mol/kg) = 1.708e+00 Temperature (deg C) = 100.00 Pressure (atm) = 697.15 Electrical balance (eq) = -2.287e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.100164e+02 Total O = 5.839406e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.062e-03 1.022e-03 -2.974 -2.991 -0.017 0.00 OH- 9.291e-10 8.914e-10 -9.032 -9.050 -0.018 -3.25 H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 18.22 C(-4) 1.835e-25 CH4 1.835e-25 1.835e-25 -24.736 -24.736 0.000 32.22 C(4) 1.708e+00 CO2 1.707e+00 1.708e+00 0.232 0.232 0.000 30.05 HCO3- 1.062e-03 1.020e-03 -2.974 -2.991 -0.018 25.48 CO3-2 1.507e-10 1.281e-10 -9.822 -9.893 -0.071 -1.19 H(0) 3.845e-14 H2 1.923e-14 1.923e-14 -13.716 -13.716 0.000 28.30 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.150 -46.149 0.000 32.03 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 697 atm) CH4(g) -22.22 -24.74 -2.51 CH4 CO2(g) 2.00 0.23 -1.77 CO2 Pressure 681.2 atm, phi 0.452. H2(g) -10.62 -13.72 -3.10 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091. O2(g) -42.67 -46.15 -3.47 O2 Reaction step 25. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 805.91 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.39e-02 liters/mole P * Vm / RT: 1.15550 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.90 7.877e+02 0.460 2.131e+01 2.226e+01 9.569e-01 H2O(g) 1.26 1.817e+01 0.085 4.980e-01 5.134e-01 1.541e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.752e+00 1.736e+00 ----------------------------Description of solution---------------------------- pH = 2.964 Charge balance pe = 1.983 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1372 Density (g/cm3) = 1.01447 Activity of water = 0.970 Ionic strength = 1.132e-03 Mass of water (kg) = 9.907e-01 Total alkalinity (eq/kg) = 2.306e-10 Total CO2 (mol/kg) = 1.752e+00 Temperature (deg C) = 100.00 Pressure (atm) = 805.91 Electrical balance (eq) = -2.284e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.099856e+02 Total O = 5.846488e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.132e-03 1.087e-03 -2.946 -2.964 -0.017 0.00 OH- 9.319e-10 8.932e-10 -9.031 -9.049 -0.018 -2.90 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 18.15 C(-4) 5.808e-25 CH4 5.808e-25 5.809e-25 -24.236 -24.236 0.000 32.22 C(4) 1.752e+00 CO2 1.751e+00 1.752e+00 0.243 0.243 0.000 31.16 HCO3- 1.132e-03 1.085e-03 -2.946 -2.964 -0.018 25.81 CO3-2 1.643e-10 1.391e-10 -9.784 -9.857 -0.072 -0.41 H(0) 4.732e-14 H2 2.366e-14 2.367e-14 -13.626 -13.626 0.000 28.27 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.410 -46.409 0.000 31.81 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 806 atm) CH4(g) -21.80 -24.24 -2.44 CH4 CO2(g) 1.99 0.24 -1.75 CO2 Pressure 787.7 atm, phi 0.460. H2(g) -10.53 -13.63 -3.10 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085. O2(g) -42.88 -46.41 -3.53 O2 Reaction step 26. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 939.21 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.21e-02 liters/mole P * Vm / RT: 1.29076 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.96 9.185e+02 0.476 2.226e+01 2.324e+01 9.745e-01 H2O(g) 1.32 2.073e+01 0.080 5.134e-01 5.245e-01 1.114e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.778e+00 1.762e+00 ----------------------------Description of solution---------------------------- pH = 2.933 Charge balance pe = 1.775 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1473 Density (g/cm3) = 1.01752 Activity of water = 0.970 Ionic strength = 1.215e-03 Mass of water (kg) = 9.905e-01 Total alkalinity (eq/kg) = 2.303e-10 Total CO2 (mol/kg) = 1.778e+00 Temperature (deg C) = 100.00 Pressure (atm) = 939.21 Electrical balance (eq) = -2.281e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 58 Total H = 1.099633e+02 Total O = 5.850479e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.215e-03 1.167e-03 -2.915 -2.933 -0.018 0.00 OH- 9.378e-10 8.978e-10 -9.028 -9.047 -0.019 -2.49 H2O 5.551e+01 9.697e-01 1.744 -0.013 0.000 18.05 C(-4) 4.243e-23 CH4 4.243e-23 4.244e-23 -22.372 -22.372 0.000 32.22 C(4) 1.778e+00 CO2 1.777e+00 1.778e+00 0.250 0.250 0.000 32.44 HCO3- 1.215e-03 1.165e-03 -2.915 -2.934 -0.019 26.20 CO3-2 1.821e-10 1.535e-10 -9.740 -9.814 -0.074 0.49 H(0) 1.256e-13 H2 6.282e-14 6.283e-14 -13.202 -13.202 0.000 28.23 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.355 -47.354 0.000 31.55 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 939 atm) CH4(g) -20.02 -22.37 -2.35 CH4 CO2(g) 1.98 0.25 -1.73 CO2 Pressure 918.5 atm, phi 0.476. H2(g) -10.10 -13.20 -3.10 H2 H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080. O2(g) -43.76 -47.35 -3.60 O2 Reaction step 27. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1106.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.04e-02 liters/mole P * Vm / RT: 1.45815 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.03 1.082e+03 0.507 2.324e+01 2.424e+01 1.004e+00 H2O(g) 1.37 2.368e+01 0.077 5.245e-01 5.303e-01 5.798e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.774e+00 1.757e+00 ----------------------------Description of solution---------------------------- pH = 2.898 Charge balance pe = 1.820 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1599 Density (g/cm3) = 1.02086 Activity of water = 0.970 Ionic strength = 1.320e-03 Mass of water (kg) = 9.904e-01 Total alkalinity (eq/kg) = 2.293e-10 Total CO2 (mol/kg) = 1.774e+00 Temperature (deg C) = 100.00 Pressure (atm) = 1106.10 Electrical balance (eq) = -2.271e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.099517e+02 Total O = 5.849045e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.320e-03 1.266e-03 -2.879 -2.898 -0.018 0.00 OH- 9.479e-10 9.062e-10 -9.023 -9.043 -0.020 -2.01 H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 17.94 C(-4) 3.153e-23 CH4 3.153e-23 3.153e-23 -22.501 -22.501 0.000 32.22 C(4) 1.774e+00 CO2 1.773e+00 1.774e+00 0.249 0.249 0.000 33.90 HCO3- 1.320e-03 1.264e-03 -2.879 -2.898 -0.019 26.64 CO3-2 2.061e-10 1.729e-10 -9.686 -9.762 -0.076 1.53 H(0) 1.036e-13 H2 5.182e-14 5.184e-14 -13.285 -13.285 0.000 28.19 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.308 -47.308 0.000 31.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1106 atm) CH4(g) -20.26 -22.50 -2.24 CH4 CO2(g) 1.95 0.25 -1.70 CO2 Pressure 1082.4 atm, phi 0.507. H2(g) -10.18 -13.29 -3.10 H2 H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077. O2(g) -43.63 -47.31 -3.68 O2 Reaction step 28. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1321.81 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.87e-02 liters/mole P * Vm / RT: 1.67152 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.11 1.295e+03 0.562 2.424e+01 2.530e+01 1.053e+00 H2O(g) 1.43 2.709e+01 0.076 5.303e-01 5.292e-01 -1.129e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.720e+00 1.704e+00 ----------------------------Description of solution---------------------------- pH = 2.856 Charge balance pe = 1.808 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1762 Density (g/cm3) = 1.02462 Activity of water = 0.971 Ionic strength = 1.456e-03 Mass of water (kg) = 9.904e-01 Total alkalinity (eq/kg) = 2.278e-10 Total CO2 (mol/kg) = 1.720e+00 Temperature (deg C) = 100.00 Pressure (atm) = 1321.81 Electrical balance (eq) = -2.256e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.099540e+02 Total O = 5.838493e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.456e-03 1.394e-03 -2.837 -2.856 -0.019 0.00 OH- 9.640e-10 9.201e-10 -9.016 -9.036 -0.020 -1.46 H2O 5.551e+01 9.707e-01 1.744 -0.013 0.000 17.81 C(-4) 7.032e-23 CH4 7.032e-23 7.035e-23 -22.153 -22.153 0.000 32.22 C(4) 1.720e+00 CO2 1.719e+00 1.720e+00 0.235 0.235 0.000 35.61 HCO3- 1.456e-03 1.392e-03 -2.837 -2.856 -0.020 27.16 CO3-2 2.402e-10 2.002e-10 -9.620 -9.699 -0.079 2.74 H(0) 1.091e-13 H2 5.455e-14 5.457e-14 -13.263 -13.263 0.000 28.14 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.507 -47.506 0.000 30.92 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1322 atm) CH4(g) -20.04 -22.15 -2.11 CH4 CO2(g) 1.91 0.24 -1.68 CO2 Pressure 1294.7 atm, phi 0.562. H2(g) -10.16 -13.26 -3.10 H2 H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076. O2(g) -43.72 -47.51 -3.78 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ ------------------------------ End of Run after 0.23 Seconds. ------------------------------