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 Example 22.--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 - 100C -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 - 100C -headings 25C -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 ----- Example 22.--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 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 1.007e-007 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.217e-009 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 Total H = 1.110124e+002 Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 H(0) 1.416e-025 H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -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+000 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+000 liters Molar volume: 7.78e+002 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+000 1.000 0.000e+000 0.000e+000 0.000e+000 H2O(g) -1.50 3.143e-002 1.000 0.000e+000 1.285e-003 1.285e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 10.804 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99700 Volume (L) = 1.00299 Activity of water = 1.000 Ionic strength = 1.006e-007 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.217e-009 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Pressure (atm) = 0.03 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 13 Total H = 1.110099e+002 Total O = 5.550493e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 H(0) 3.486e-039 H2 1.743e-039 1.743e-039 -38.759 -38.759 0.000 28.61 O(0) 2.744e-015 O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) H2(g) -35.66 -38.76 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000. O2(g) -11.97 -14.86 -2.89 O2 Reaction step 2. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.71e+000 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+001 0.928 0.000e+000 5.825e-001 5.825e-001 H2O(g) -1.45 3.584e-002 0.878 1.285e-003 1.586e-003 3.006e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.175e-001 4.175e-001 ----------------------------Description of solution---------------------------- pH = 3.365 Charge balance pe = 2.240 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 171 Density (g/cm3) = 1.00328 Volume (L) = 1.03541 Activity of water = 0.993 Ionic strength = 4.420e-004 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 4.175e-001 Temperature (deg C) = 25.00 Pressure (atm) = 13.20 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.110093e+002 Total O = 5.633966e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.420e-004 4.319e-004 -3.355 -3.365 -0.010 0.00 OH- 2.410e-011 2.353e-011 -10.618 -10.628 -0.010 -4.07 H2O 5.551e+001 9.929e-001 1.744 -0.003 0.000 18.06 C(-4) 1.475e-021 CH4 1.475e-021 1.475e-021 -20.831 -20.831 0.000 32.22 C(4) 4.175e-001 CO2 4.171e-001 4.171e-001 -0.380 -0.380 0.000 30.29 HCO3- 4.420e-004 4.316e-004 -3.355 -3.365 -0.010 24.59 CO3-2 5.230e-011 4.755e-011 -10.282 -10.323 -0.041 -4.31 H(0) 8.607e-015 H2 4.303e-015 4.304e-015 -14.366 -14.366 0.000 28.60 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.665 -63.665 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 13 atm) CH4(g) -18.00 -20.83 -2.83 CH4 CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928. H2(g) -11.27 -14.37 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878. O2(g) -60.76 -63.67 -2.90 O2 Reaction step 3. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.98e-001 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+001 0.861 5.825e-001 1.252e+000 6.693e-001 H2O(g) -1.38 4.126e-002 0.766 1.586e-003 1.999e-003 4.132e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.483e-001 7.483e-001 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance pe = 2.464 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 231 Density (g/cm3) = 1.00822 Volume (L) = 1.06085 Activity of water = 0.987 Ionic strength = 5.959e-004 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 7.483e-001 Temperature (deg C) = 25.00 Pressure (atm) = 25.88 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110084e+002 Total O = 5.700075e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.959e-004 5.802e-004 -3.225 -3.236 -0.012 0.00 OH- 1.811e-011 1.761e-011 -10.742 -10.754 -0.012 -4.02 H2O 5.551e+001 9.873e-001 1.744 -0.006 0.000 18.05 C(-4) 4.554e-022 CH4 4.554e-022 4.555e-022 -21.342 -21.342 0.000 32.22 C(4) 7.483e-001 CO2 7.477e-001 7.478e-001 -0.126 -0.126 0.000 30.32 HCO3- 5.959e-004 5.798e-004 -3.225 -3.237 -0.012 24.61 CO3-2 5.385e-011 4.825e-011 -10.269 -10.316 -0.048 -4.19 H(0) 5.475e-015 H2 2.737e-015 2.738e-015 -14.563 -14.563 0.000 28.59 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.289 -63.289 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 26 atm) CH4(g) -18.52 -21.34 -2.82 CH4 CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861. H2(g) -11.46 -14.56 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766. O2(g) -60.38 -63.29 -2.91 O2 Reaction step 4. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.98e-001 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+001 0.802 1.252e+000 2.007e+000 7.550e-001 H2O(g) -1.32 4.771e-002 0.665 1.999e-003 2.562e-003 5.627e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.933e-001 9.933e-001 ----------------------------Description of solution---------------------------- pH = 3.173 Charge balance pe = 14.672 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 267 Density (g/cm3) = 1.01190 Volume (L) = 1.07950 Activity of water = 0.983 Ionic strength = 6.904e-004 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 9.933e-001 Temperature (deg C) = 25.00 Pressure (atm) = 37.42 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 Total H = 1.110073e+002 Total O = 5.749019e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.904e-004 6.709e-004 -3.161 -3.173 -0.012 0.00 OH- 1.579e-011 1.533e-011 -10.802 -10.815 -0.013 -3.98 H2O 5.551e+001 9.831e-001 1.744 -0.007 0.000 18.04 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -118.387 -118.387 0.000 32.22 C(4) 9.933e-001 CO2 9.926e-001 9.928e-001 -0.003 -0.003 0.000 30.34 HCO3- 6.904e-004 6.703e-004 -3.161 -3.174 -0.013 24.62 CO3-2 5.501e-011 4.890e-011 -10.260 -10.311 -0.051 -4.09 H(0) 2.764e-039 H2 1.382e-039 1.382e-039 -38.860 -38.859 0.000 28.59 O(0) 3.907e-015 O2 1.953e-015 1.954e-015 -14.709 -14.709 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 37 atm) CH4(g) -115.58 -118.39 -2.81 CH4 CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802. H2(g) -35.76 -38.86 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665. O2(g) -11.79 -14.71 -2.92 O2 Reaction step 5. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 3.52e-001 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+001 0.752 2.007e+000 2.839e+000 8.319e-001 H2O(g) -1.26 5.512e-002 0.578 2.562e-003 3.316e-003 7.541e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.161e+000 1.161e+000 ----------------------------Description of solution---------------------------- pH = 3.138 Charge balance pe = 14.870 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 290 Density (g/cm3) = 1.01446 Volume (L) = 1.09217 Activity of water = 0.980 Ionic strength = 7.498e-004 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.161e+000 Temperature (deg C) = 25.00 Pressure (atm) = 47.24 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110058e+002 Total O = 5.782562e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.498e-004 7.279e-004 -3.125 -3.138 -0.013 0.00 OH- 1.466e-011 1.421e-011 -10.834 -10.847 -0.014 -3.94 H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.03 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -119.618 -119.618 0.000 32.22 C(4) 1.161e+000 CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 30.37 HCO3- 7.498e-004 7.273e-004 -3.125 -3.138 -0.013 24.63 CO3-2 5.590e-011 4.946e-011 -10.253 -10.306 -0.053 -4.01 H(0) 1.296e-039 H2 6.480e-040 6.481e-040 -39.188 -39.188 0.000 28.58 O(0) 1.730e-014 O2 8.652e-015 8.653e-015 -14.063 -14.063 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 47 atm) CH4(g) -116.82 -119.62 -2.80 CH4 CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752. H2(g) -36.09 -39.19 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578. O2(g) -11.14 -14.06 -2.92 O2 Reaction step 6. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 2.68e-001 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+001 0.713 2.839e+000 3.733e+000 8.941e-001 H2O(g) -1.20 6.324e-002 0.506 3.316e-003 4.304e-003 9.878e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.267e+000 1.267e+000 ----------------------------Description of solution---------------------------- pH = 3.118 Charge balance pe = 14.892 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 304 Density (g/cm3) = 1.01613 Volume (L) = 1.10006 Activity of water = 0.978 Ionic strength = 7.860e-004 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.267e+000 Temperature (deg C) = 25.00 Pressure (atm) = 54.92 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110038e+002 Total O = 5.803643e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.860e-004 7.626e-004 -3.105 -3.118 -0.013 0.00 OH- 1.407e-011 1.363e-011 -10.852 -10.865 -0.014 -3.91 H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.03 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -119.603 -119.603 0.000 32.22 C(4) 1.267e+000 CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 30.38 HCO3- 7.860e-004 7.618e-004 -3.105 -3.118 -0.014 24.64 CO3-2 5.655e-011 4.990e-011 -10.248 -10.302 -0.054 -3.94 H(0) 1.271e-039 H2 6.354e-040 6.355e-040 -39.197 -39.197 0.000 28.58 O(0) 1.764e-014 O2 8.822e-015 8.823e-015 -14.054 -14.054 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 55 atm) CH4(g) -116.82 -119.60 -2.79 CH4 CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713. H2(g) -36.10 -39.20 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506. O2(g) -11.13 -14.05 -2.93 O2 Reaction step 7. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 2.14e-001 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+001 0.684 3.733e+000 4.672e+000 9.397e-001 H2O(g) -1.14 7.177e-002 0.447 4.304e-003 5.566e-003 1.262e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.328e+000 1.328e+000 ----------------------------Description of solution---------------------------- pH = 3.107 Charge balance pe = 14.925 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 311 Density (g/cm3) = 1.01711 Volume (L) = 1.10449 Activity of water = 0.977 Ionic strength = 8.065e-004 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.328e+000 Temperature (deg C) = 25.00 Pressure (atm) = 60.33 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.110013e+002 Total O = 5.815578e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.065e-004 7.822e-004 -3.093 -3.107 -0.013 0.00 OH- 1.378e-011 1.334e-011 -10.861 -10.875 -0.014 -3.89 H2O 5.551e+001 9.774e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -119.758 -119.758 0.000 32.22 C(4) 1.328e+000 CO2 1.327e+000 1.327e+000 0.123 0.123 0.000 30.40 HCO3- 8.065e-004 7.814e-004 -3.093 -3.107 -0.014 24.65 CO3-2 5.699e-011 5.021e-011 -10.244 -10.299 -0.055 -3.90 H(0) 1.143e-039 H2 5.716e-040 5.718e-040 -39.243 -39.243 0.000 28.58 O(0) 2.150e-014 O2 1.075e-014 1.075e-014 -13.968 -13.968 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 60 atm) CH4(g) -116.98 -119.76 -2.78 CH4 CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684. H2(g) -36.14 -39.24 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447. O2(g) -11.04 -13.97 -2.93 O2 Reaction step 8. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.77e-001 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+001 0.666 4.672e+000 5.643e+000 9.703e-001 H2O(g) -1.10 8.034e-002 0.400 5.566e-003 7.138e-003 1.572e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.357e+000 1.357e+000 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 14.945 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 315 Density (g/cm3) = 1.01762 Volume (L) = 1.10663 Activity of water = 0.977 Ionic strength = 8.167e-004 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.357e+000 Temperature (deg C) = 25.00 Pressure (atm) = 63.59 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 41 Total H = 1.109982e+002 Total O = 5.821352e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.167e-004 7.919e-004 -3.088 -3.101 -0.013 0.00 OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.88 H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -119.866 -119.866 0.000 32.22 C(4) 1.357e+000 CO2 1.357e+000 1.357e+000 0.132 0.133 0.000 30.40 HCO3- 8.167e-004 7.911e-004 -3.088 -3.102 -0.014 24.65 CO3-2 5.724e-011 5.040e-011 -10.242 -10.298 -0.055 -3.87 H(0) 1.065e-039 H2 5.326e-040 5.327e-040 -39.274 -39.274 0.000 28.58 O(0) 2.458e-014 O2 1.229e-014 1.229e-014 -13.910 -13.910 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 64 atm) CH4(g) -117.09 -119.87 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666. H2(g) -36.17 -39.27 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400. O2(g) -10.98 -13.91 -2.93 O2 Reaction step 9. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.51e-001 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+001 0.658 5.643e+000 6.632e+000 9.893e-001 H2O(g) -1.05 8.863e-002 0.363 7.138e-003 9.055e-003 1.917e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.368e+000 1.368e+000 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance pe = 14.955 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01781 Volume (L) = 1.10736 Activity of water = 0.977 Ionic strength = 8.205e-004 Mass of water (kg) = 9.998e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.368e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.01 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.109943e+002 Total O = 5.823291e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.205e-004 7.955e-004 -3.086 -3.099 -0.013 0.00 OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -119.935 -119.935 0.000 32.22 C(4) 1.368e+000 CO2 1.367e+000 1.368e+000 0.136 0.136 0.000 30.41 HCO3- 8.205e-004 7.947e-004 -3.086 -3.100 -0.014 24.65 CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 H(0) 1.021e-039 H2 5.103e-040 5.104e-040 -39.292 -39.292 0.000 28.58 O(0) 2.668e-014 O2 1.334e-014 1.334e-014 -13.875 -13.875 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.16 -119.93 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658. H2(g) -36.19 -39.29 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363. O2(g) -10.94 -13.87 -2.93 O2 Reaction step 10. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.31e-001 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+001 0.657 6.632e+000 7.631e+000 9.992e-001 H2O(g) -1.01 9.664e-002 0.333 9.055e-003 1.134e-002 2.283e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.369e+000 1.369e+000 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance pe = 14.958 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01782 Volume (L) = 1.10737 Activity of water = 0.977 Ionic strength = 8.208e-004 Mass of water (kg) = 9.998e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.369e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.15 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 50 Total H = 1.109898e+002 Total O = 5.823224e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.208e-004 7.958e-004 -3.086 -3.099 -0.013 0.00 OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -119.958 -119.957 0.000 32.22 C(4) 1.369e+000 CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41 HCO3- 8.208e-004 7.950e-004 -3.086 -3.100 -0.014 24.65 CO3-2 5.736e-011 5.049e-011 -10.241 -10.297 -0.055 -3.86 H(0) 1.007e-039 H2 5.036e-040 5.036e-040 -39.298 -39.298 0.000 28.58 O(0) 2.740e-014 O2 1.370e-014 1.370e-014 -13.863 -13.863 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.18 -119.96 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. H2(g) -36.20 -39.30 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333. O2(g) -10.93 -13.86 -2.93 O2 Reaction step 11. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.16e-001 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+001 0.657 7.631e+000 8.632e+000 1.001e+000 H2O(g) -0.98 1.053e-001 0.306 1.134e-002 1.398e-002 2.639e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.368e+000 1.368e+000 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance pe = 14.966 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01782 Volume (L) = 1.10728 Activity of water = 0.977 Ionic strength = 8.206e-004 Mass of water (kg) = 9.997e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.368e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.13 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 49 Total H = 1.109845e+002 Total O = 5.822836e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.206e-004 7.957e-004 -3.086 -3.099 -0.013 0.00 OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.015 -120.015 0.000 32.22 C(4) 1.368e+000 CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41 HCO3- 8.206e-004 7.949e-004 -3.086 -3.100 -0.014 24.65 CO3-2 5.736e-011 5.049e-011 -10.241 -10.297 -0.055 -3.86 H(0) 9.744e-040 H2 4.872e-040 4.873e-040 -39.312 -39.312 0.000 28.58 O(0) 2.927e-014 O2 1.463e-014 1.464e-014 -13.835 -13.835 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.24 -120.01 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. H2(g) -36.21 -39.31 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306. O2(g) -10.90 -13.83 -2.93 O2 Reaction step 12. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.04e-001 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+001 0.657 8.632e+000 9.633e+000 1.001e+000 H2O(g) -0.94 1.148e-001 0.280 1.398e-002 1.701e-002 3.030e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.367e+000 1.367e+000 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance pe = 14.998 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01780 Volume (L) = 1.10711 Activity of water = 0.977 Ionic strength = 8.202e-004 Mass of water (kg) = 9.997e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.367e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.12 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 45 Total H = 1.109784e+002 Total O = 5.822254e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.202e-004 7.953e-004 -3.086 -3.099 -0.013 0.00 OH- 1.360e-011 1.317e-011 -10.866 -10.881 -0.014 -3.87 H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.274 -120.274 0.000 32.22 C(4) 1.367e+000 CO2 1.366e+000 1.367e+000 0.136 0.136 0.000 30.41 HCO3- 8.202e-004 7.945e-004 -3.086 -3.100 -0.014 24.65 CO3-2 5.736e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 H(0) 8.395e-040 H2 4.198e-040 4.198e-040 -39.377 -39.377 0.000 28.58 O(0) 3.943e-014 O2 1.972e-014 1.972e-014 -13.705 -13.705 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.50 -120.27 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. H2(g) -36.28 -39.38 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280. O2(g) -10.77 -13.71 -2.93 O2 Reaction step 13. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 9.38e-002 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+001 0.656 9.633e+000 1.064e+001 1.002e+000 H2O(g) -0.90 1.250e-001 0.257 1.701e-002 2.047e-002 3.462e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.365e+000 1.365e+000 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 14.998 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01777 Volume (L) = 1.10689 Activity of water = 0.977 Ionic strength = 8.197e-004 Mass of water (kg) = 9.996e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.365e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.10 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 49 Total H = 1.109715e+002 Total O = 5.821501e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.196e-004 7.947e-004 -3.086 -3.100 -0.013 0.00 OH- 1.361e-011 1.317e-011 -10.866 -10.880 -0.014 -3.87 H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.278 -120.278 0.000 32.22 C(4) 1.365e+000 CO2 1.364e+000 1.365e+000 0.135 0.135 0.000 30.41 HCO3- 8.197e-004 7.939e-004 -3.086 -3.100 -0.014 24.65 CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 H(0) 8.382e-040 H2 4.191e-040 4.192e-040 -39.378 -39.378 0.000 28.58 O(0) 3.956e-014 O2 1.978e-014 1.978e-014 -13.704 -13.704 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.50 -120.28 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656. H2(g) -36.28 -39.38 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257. O2(g) -10.77 -13.70 -2.93 O2 Reaction step 14. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 8.57e-002 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+001 0.655 1.064e+001 1.164e+001 1.002e+000 H2O(g) -0.87 1.362e-001 0.236 2.047e-002 2.440e-002 3.933e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.363e+000 1.362e+000 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 15.044 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01775 Volume (L) = 1.10664 Activity of water = 0.977 Ionic strength = 8.190e-004 Mass of water (kg) = 9.995e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.363e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.08 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.109636e+002 Total O = 5.820638e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.190e-004 7.941e-004 -3.087 -3.100 -0.013 0.00 OH- 1.362e-011 1.319e-011 -10.866 -10.880 -0.014 -3.87 H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.650 -120.650 0.000 32.22 C(4) 1.363e+000 CO2 1.362e+000 1.362e+000 0.134 0.134 0.000 30.41 HCO3- 8.190e-004 7.933e-004 -3.087 -3.101 -0.014 24.65 CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 H(0) 6.768e-040 H2 3.384e-040 3.385e-040 -39.471 -39.470 0.000 28.58 O(0) 6.068e-014 O2 3.034e-014 3.034e-014 -13.518 -13.518 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.87 -120.65 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. H2(g) -36.37 -39.47 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236. O2(g) -10.58 -13.52 -2.93 O2 Reaction step 15. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.89e-002 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+001 0.655 1.164e+001 1.264e+001 1.002e+000 H2O(g) -0.83 1.481e-001 0.217 2.440e-002 2.884e-002 4.442e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.361e+000 1.360e+000 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 15.036 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01772 Volume (L) = 1.10639 Activity of water = 0.977 Ionic strength = 8.183e-004 Mass of water (kg) = 9.995e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.361e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.06 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 48 Total H = 1.109547e+002 Total O = 5.819739e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.183e-004 7.934e-004 -3.087 -3.100 -0.013 0.00 OH- 1.363e-011 1.320e-011 -10.865 -10.880 -0.014 -3.87 H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.592 -120.592 0.000 32.22 C(4) 1.361e+000 CO2 1.360e+000 1.360e+000 0.134 0.134 0.000 30.41 HCO3- 8.183e-004 7.926e-004 -3.087 -3.101 -0.014 24.65 CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 H(0) 7.002e-040 H2 3.501e-040 3.502e-040 -39.456 -39.456 0.000 28.58 O(0) 5.670e-014 O2 2.835e-014 2.836e-014 -13.547 -13.547 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.81 -120.59 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. H2(g) -36.35 -39.46 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217. O2(g) -10.61 -13.55 -2.93 O2 Reaction step 16. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.31e-002 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+001 0.654 1.264e+001 1.364e+001 1.002e+000 H2O(g) -0.79 1.609e-001 0.200 2.884e-002 3.383e-002 4.986e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.359e+000 1.358e+000 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 15.022 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01770 Volume (L) = 1.10616 Activity of water = 0.977 Ionic strength = 8.178e-004 Mass of water (kg) = 9.994e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.359e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.04 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 48 Total H = 1.109448e+002 Total O = 5.818879e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.178e-004 7.929e-004 -3.087 -3.101 -0.013 0.00 OH- 1.364e-011 1.320e-011 -10.865 -10.879 -0.014 -3.87 H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.483 -120.483 0.000 32.22 C(4) 1.359e+000 CO2 1.358e+000 1.358e+000 0.133 0.133 0.000 30.41 HCO3- 8.178e-004 7.922e-004 -3.087 -3.101 -0.014 24.65 CO3-2 5.734e-011 5.048e-011 -10.242 -10.297 -0.055 -3.86 H(0) 7.458e-040 H2 3.729e-040 3.730e-040 -39.428 -39.428 0.000 28.58 O(0) 4.998e-014 O2 2.499e-014 2.500e-014 -13.602 -13.602 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.71 -120.48 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654. H2(g) -36.33 -39.43 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200. O2(g) -10.67 -13.60 -2.93 O2 Reaction step 17. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.81e-002 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+001 0.654 1.364e+001 1.464e+001 1.001e+000 H2O(g) -0.76 1.744e-001 0.184 3.383e-002 3.939e-002 5.562e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.358e+000 1.357e+000 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 15.042 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01768 Volume (L) = 1.10598 Activity of water = 0.977 Ionic strength = 8.176e-004 Mass of water (kg) = 9.993e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.358e+000 Temperature (deg C) = 25.00 Pressure (atm) = 65.02 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 47 Total H = 1.109337e+002 Total O = 5.818137e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.176e-004 7.927e-004 -3.087 -3.101 -0.013 0.00 OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.87 H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.645 -120.645 0.000 32.22 C(4) 1.358e+000 CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 30.41 HCO3- 8.176e-004 7.919e-004 -3.087 -3.101 -0.014 24.65 CO3-2 5.734e-011 5.048e-011 -10.242 -10.297 -0.055 -3.86 H(0) 6.794e-040 H2 3.397e-040 3.397e-040 -39.469 -39.469 0.000 28.58 O(0) 6.024e-014 O2 3.012e-014 3.013e-014 -13.521 -13.521 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) CH4(g) -117.87 -120.65 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654. H2(g) -36.37 -39.47 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184. O2(g) -10.59 -13.52 -2.93 O2 Reaction step 18. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.38e-002 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+001 0.611 1.464e+001 1.563e+001 9.891e-001 H2O(g) -0.69 2.037e-001 0.159 3.939e-002 4.519e-002 5.794e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.369e+000 1.368e+000 ----------------------------Description of solution---------------------------- pH = 3.098 Charge balance pe = 15.016 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 318 Density (g/cm3) = 1.01805 Volume (L) = 1.10647 Activity of water = 0.977 Ionic strength = 8.231e-004 Mass of water (kg) = 9.992e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.369e+000 Temperature (deg C) = 25.00 Pressure (atm) = 70.67 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 56 Total H = 1.109221e+002 Total O = 5.819732e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.231e-004 7.980e-004 -3.085 -3.098 -0.013 0.00 OH- 1.362e-011 1.318e-011 -10.866 -10.880 -0.014 -3.85 H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.01 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.415 -120.415 0.000 32.22 C(4) 1.369e+000 CO2 1.368e+000 1.369e+000 0.136 0.136 0.000 30.42 HCO3- 8.231e-004 7.972e-004 -3.085 -3.098 -0.014 24.66 CO3-2 5.773e-011 5.081e-011 -10.239 -10.294 -0.056 -3.81 H(0) 7.707e-040 H2 3.853e-040 3.854e-040 -39.414 -39.414 0.000 28.57 O(0) 4.624e-014 O2 2.312e-014 2.313e-014 -13.636 -13.636 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 71 atm) CH4(g) -117.64 -120.41 -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) -10.70 -13.64 -2.94 O2 Reaction step 19. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.00e-002 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+001 0.550 1.563e+001 1.661e+001 9.827e-001 H2O(g) -0.61 2.480e-001 0.131 4.519e-002 5.130e-002 6.116e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.387e+000 1.385e+000 ----------------------------Description of solution---------------------------- pH = 3.093 Charge balance pe = 15.038 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 321 Density (g/cm3) = 1.01867 Volume (L) = 1.10727 Activity of water = 0.976 Ionic strength = 8.324e-004 Mass of water (kg) = 9.991e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.387e+000 Temperature (deg C) = 25.00 Pressure (atm) = 80.58 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 58 Total H = 1.109098e+002 Total O = 5.822575e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.324e-004 8.069e-004 -3.080 -3.093 -0.014 0.00 OH- 1.359e-011 1.315e-011 -10.867 -10.881 -0.014 -3.82 H2O 5.551e+001 9.764e-001 1.744 -0.010 0.000 18.00 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.553 -120.553 0.000 32.22 C(4) 1.387e+000 CO2 1.386e+000 1.386e+000 0.142 0.142 0.000 30.44 HCO3- 8.324e-004 8.061e-004 -3.080 -3.094 -0.014 24.67 CO3-2 5.843e-011 5.138e-011 -10.233 -10.289 -0.056 -3.73 H(0) 7.039e-040 H2 3.519e-040 3.520e-040 -39.454 -39.453 0.000 28.57 O(0) 5.426e-014 O2 2.713e-014 2.714e-014 -13.567 -13.566 0.000 30.28 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 81 atm) CH4(g) -117.79 -120.55 -2.76 CH4 CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550. H2(g) -36.35 -39.45 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131. O2(g) -10.62 -13.57 -2.94 O2 Reaction step 20. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.67e-002 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+001 0.483 1.661e+001 1.759e+001 9.774e-001 H2O(g) -0.51 3.106e-001 0.106 5.130e-002 5.772e-002 6.422e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.409e+000 1.408e+000 ----------------------------Description of solution---------------------------- pH = 3.087 Charge balance pe = 15.054 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 326 Density (g/cm3) = 1.01954 Volume (L) = 1.10827 Activity of water = 0.976 Ionic strength = 8.451e-004 Mass of water (kg) = 9.989e-001 Total alkalinity (eq/kg) = 1.218e-009 Total CO2 (mol/kg) = 1.409e+000 Temperature (deg C) = 25.00 Pressure (atm) = 94.97 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 63 Total H = 1.108970e+002 Total O = 5.826447e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.451e-004 8.190e-004 -3.073 -3.087 -0.014 0.00 OH- 1.355e-011 1.311e-011 -10.868 -10.882 -0.014 -3.77 H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 17.99 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.629 -120.629 0.000 32.22 C(4) 1.409e+000 CO2 1.409e+000 1.409e+000 0.149 0.149 0.000 30.47 HCO3- 8.451e-004 8.182e-004 -3.073 -3.087 -0.014 24.68 CO3-2 5.944e-011 5.223e-011 -10.226 -10.282 -0.056 -3.62 H(0) 6.635e-040 H2 3.317e-040 3.318e-040 -39.479 -39.479 0.000 28.56 O(0) 5.921e-014 O2 2.960e-014 2.961e-014 -13.529 -13.529 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 95 atm) CH4(g) -117.88 -120.63 -2.75 CH4 CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483. H2(g) -36.38 -39.48 -3.10 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106. O2(g) -10.58 -13.53 -2.95 O2 Reaction step 21. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.37e-002 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+002 0.417 1.759e+001 1.856e+001 9.719e-001 H2O(g) -0.40 3.970e-001 0.084 5.772e-002 6.438e-002 6.653e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.438e+000 1.436e+000 ----------------------------Description of solution---------------------------- pH = 3.078 Charge balance pe = 15.072 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 333 Density (g/cm3) = 1.02070 Volume (L) = 1.10947 Activity of water = 0.976 Ionic strength = 8.619e-004 Mass of water (kg) = 9.988e-001 Total alkalinity (eq/kg) = 1.219e-009 Total CO2 (mol/kg) = 1.438e+000 Temperature (deg C) = 25.00 Pressure (atm) = 114.89 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 78 Total H = 1.108837e+002 Total O = 5.831412e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.619e-004 8.351e-004 -3.065 -3.078 -0.014 0.00 OH- 1.352e-011 1.308e-011 -10.869 -10.883 -0.014 -3.70 H2O 5.551e+001 9.755e-001 1.744 -0.011 0.000 17.98 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.710 -120.710 0.000 32.22 C(4) 1.438e+000 CO2 1.437e+000 1.437e+000 0.157 0.158 0.000 30.52 HCO3- 8.619e-004 8.342e-004 -3.065 -3.079 -0.014 24.70 CO3-2 6.085e-011 5.341e-011 -10.216 -10.272 -0.057 -3.46 H(0) 6.200e-040 H2 3.100e-040 3.100e-040 -39.509 -39.509 0.000 28.55 O(0) 6.497e-014 O2 3.249e-014 3.249e-014 -13.488 -13.488 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 115 atm) CH4(g) -117.98 -120.71 -2.73 CH4 CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417. H2(g) -36.41 -39.51 -3.10 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084. O2(g) -10.52 -13.49 -2.97 O2 Reaction step 22. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.10e-002 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+002 0.359 1.856e+001 1.953e+001 9.660e-001 H2O(g) -0.29 5.140e-001 0.066 6.438e-002 7.117e-002 6.790e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.472e+000 1.470e+000 ----------------------------Description of solution---------------------------- pH = 3.068 Charge balance pe = 15.058 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 341 Density (g/cm3) = 1.02219 Volume (L) = 1.11082 Activity of water = 0.975 Ionic strength = 8.835e-004 Mass of water (kg) = 9.987e-001 Total alkalinity (eq/kg) = 1.219e-009 Total CO2 (mol/kg) = 1.472e+000 Temperature (deg C) = 25.00 Pressure (atm) = 141.57 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 90 Total H = 1.108701e+002 Total O = 5.837529e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.835e-004 8.558e-004 -3.054 -3.068 -0.014 0.00 OH- 1.350e-011 1.305e-011 -10.870 -10.884 -0.015 -3.60 H2O 5.551e+001 9.750e-001 1.744 -0.011 0.000 17.96 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.520 -120.519 0.000 32.22 C(4) 1.472e+000 CO2 1.471e+000 1.471e+000 0.168 0.168 0.000 30.58 HCO3- 8.835e-004 8.549e-004 -3.054 -3.068 -0.014 24.73 CO3-2 6.276e-011 5.502e-011 -10.202 -10.260 -0.057 -3.25 H(0) 6.734e-040 H2 3.367e-040 3.368e-040 -39.473 -39.473 0.000 28.54 O(0) 5.201e-014 O2 2.600e-014 2.601e-014 -13.585 -13.585 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 142 atm) CH4(g) -117.82 -120.52 -2.70 CH4 CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359. H2(g) -36.37 -39.47 -3.10 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066. O2(g) -10.60 -13.58 -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+000 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+000 liters Molar volume: 4.86e-002 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+002 0.309 1.953e+001 2.049e+001 9.600e-001 H2O(g) -0.17 6.691e-001 0.052 7.117e-002 7.798e-002 6.812e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.512e+000 1.510e+000 ----------------------------Description of solution---------------------------- pH = 3.055 Charge balance pe = 16.266 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 351 Density (g/cm3) = 1.02408 Volume (L) = 1.11229 Activity of water = 0.974 Ionic strength = 9.109e-004 Mass of water (kg) = 9.986e-001 Total alkalinity (eq/kg) = 1.219e-009 Total CO2 (mol/kg) = 1.512e+000 Temperature (deg C) = 25.00 Pressure (atm) = 176.48 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.108565e+002 Total O = 5.844853e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.109e-004 8.820e-004 -3.041 -3.055 -0.014 0.00 OH- 1.349e-011 1.304e-011 -10.870 -10.885 -0.015 -3.48 H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.93 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -130.090 -130.090 0.000 32.22 C(4) 1.512e+000 CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 30.65 HCO3- 9.109e-004 8.811e-004 -3.041 -3.055 -0.014 24.76 CO3-2 6.532e-011 5.716e-011 -10.185 -10.243 -0.058 -2.98 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -41.880 -41.880 0.000 28.53 O(0) 3.155e-009 O2 1.577e-009 1.578e-009 -8.802 -8.802 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 176 atm) CH4(g) -127.42 -130.09 -2.67 CH4 CO2(g) 1.57 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309. H2(g) -38.78 -41.88 -3.10 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052. O2(g) -5.80 -8.80 -3.00 O2 Reaction step 24. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.65e-002 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+002 0.269 2.049e+001 2.144e+001 9.538e-001 H2O(g) -0.06 8.709e-001 0.041 7.798e-002 8.468e-002 6.698e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.559e+000 1.556e+000 ----------------------------Description of solution---------------------------- pH = 3.039 Charge balance pe = 16.281 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 365 Density (g/cm3) = 1.02642 Volume (L) = 1.11382 Activity of water = 0.973 Ionic strength = 9.454e-004 Mass of water (kg) = 9.985e-001 Total alkalinity (eq/kg) = 1.219e-009 Total CO2 (mol/kg) = 1.559e+000 Temperature (deg C) = 25.00 Pressure (atm) = 221.42 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.108431e+002 Total O = 5.853427e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.454e-004 9.150e-004 -3.024 -3.039 -0.014 0.00 OH- 1.350e-011 1.304e-011 -10.870 -10.885 -0.015 -3.34 H2O 5.551e+001 9.735e-001 1.744 -0.012 0.000 17.89 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -130.098 -130.098 0.000 32.22 C(4) 1.559e+000 CO2 1.558e+000 1.558e+000 0.193 0.193 0.000 30.75 HCO3- 9.454e-004 9.139e-004 -3.024 -3.039 -0.015 24.81 CO3-2 6.870e-011 5.999e-011 -10.163 -10.222 -0.059 -2.65 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -41.901 -41.901 0.000 28.51 O(0) 3.155e-009 O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 221 atm) CH4(g) -127.48 -130.10 -2.62 CH4 CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269. H2(g) -38.80 -41.90 -3.10 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041. O2(g) -5.77 -8.80 -3.03 O2 Reaction step 25. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.45e-002 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+002 0.238 2.144e+001 2.239e+001 9.476e-001 H2O(g) 0.05 1.129e+000 0.033 8.468e-002 9.110e-002 6.422e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.611e+000 1.609e+000 ----------------------------Description of solution---------------------------- pH = 3.019 Charge balance pe = 16.299 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 381 Density (g/cm3) = 1.02928 Volume (L) = 1.11534 Activity of water = 0.973 Ionic strength = 9.887e-004 Mass of water (kg) = 9.983e-001 Total alkalinity (eq/kg) = 1.219e-009 Total CO2 (mol/kg) = 1.611e+000 Temperature (deg C) = 25.00 Pressure (atm) = 278.60 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.108302e+002 Total O = 5.863266e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.887e-004 9.562e-004 -3.005 -3.019 -0.014 0.00 OH- 1.353e-011 1.306e-011 -10.869 -10.884 -0.015 -3.15 H2O 5.551e+001 9.726e-001 1.744 -0.012 0.000 17.85 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -130.110 -130.110 0.000 32.22 C(4) 1.611e+000 CO2 1.610e+000 1.611e+000 0.207 0.207 0.000 30.86 HCO3- 9.887e-004 9.551e-004 -3.005 -3.020 -0.015 24.86 CO3-2 7.313e-011 6.370e-011 -10.136 -10.196 -0.060 -2.24 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -41.928 -41.928 0.000 28.48 O(0) 3.155e-009 O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 279 atm) CH4(g) -127.54 -130.11 -2.57 CH4 CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238. H2(g) -38.83 -41.93 -3.10 H2 H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033. O2(g) -5.73 -8.80 -3.07 O2 Reaction step 26. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.27e-002 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+002 0.215 2.239e+001 2.333e+001 9.416e-001 H2O(g) 0.16 1.453e+000 0.027 9.110e-002 9.706e-002 5.959e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.670e+000 1.667e+000 ----------------------------Description of solution---------------------------- pH = 2.997 Charge balance pe = 16.320 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 402 Density (g/cm3) = 1.03276 Volume (L) = 1.11674 Activity of water = 0.972 Ionic strength = 1.043e-003 Mass of water (kg) = 9.982e-001 Total alkalinity (eq/kg) = 1.219e-009 Total CO2 (mol/kg) = 1.670e+000 Temperature (deg C) = 25.00 Pressure (atm) = 350.78 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.108183e+002 Total O = 5.874341e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.043e-003 1.008e-003 -2.982 -2.997 -0.015 0.00 OH- 1.360e-011 1.312e-011 -10.866 -10.882 -0.016 -2.93 H2O 5.551e+001 9.716e-001 1.744 -0.013 0.000 17.79 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -130.127 -130.127 0.000 32.22 C(4) 1.670e+000 CO2 1.669e+000 1.669e+000 0.222 0.223 0.000 31.00 HCO3- 1.043e-003 1.007e-003 -2.982 -2.997 -0.015 24.93 CO3-2 7.896e-011 6.857e-011 -10.103 -10.164 -0.061 -1.73 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -41.961 -41.961 0.000 28.46 O(0) 3.156e-009 O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 351 atm) CH4(g) -127.63 -130.13 -2.50 CH4 CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215. H2(g) -38.86 -41.96 -3.10 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027. O2(g) -5.69 -8.80 -3.11 O2 Reaction step 27. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.10e-002 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+002 0.199 2.333e+001 2.427e+001 9.364e-001 H2O(g) 0.27 1.854e+000 0.023 9.706e-002 1.023e-001 5.280e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.734e+000 1.731e+000 ----------------------------Description of solution---------------------------- pH = 2.969 Charge balance pe = 16.346 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 428 Density (g/cm3) = 1.03693 Volume (L) = 1.11786 Activity of water = 0.971 Ionic strength = 1.111e-003 Mass of water (kg) = 9.981e-001 Total alkalinity (eq/kg) = 1.219e-009 Total CO2 (mol/kg) = 1.734e+000 Temperature (deg C) = 25.00 Pressure (atm) = 441.56 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108078e+002 Total O = 5.886540e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.111e-003 1.073e-003 -2.954 -2.969 -0.015 0.00 OH- 1.371e-011 1.321e-011 -10.863 -10.879 -0.016 -2.66 H2O 5.551e+001 9.705e-001 1.744 -0.013 0.000 17.73 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -130.151 -130.151 0.000 32.22 C(4) 1.734e+000 CO2 1.733e+000 1.733e+000 0.239 0.239 0.000 31.16 HCO3- 1.111e-003 1.072e-003 -2.954 -2.970 -0.016 25.01 CO3-2 8.667e-011 7.498e-011 -10.062 -10.125 -0.063 -1.13 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -42.003 -42.002 0.000 28.42 O(0) 3.156e-009 O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 442 atm) CH4(g) -127.73 -130.15 -2.42 CH4 CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199. H2(g) -38.90 -42.00 -3.10 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023. O2(g) -5.63 -8.80 -3.17 O2 Reaction step 28. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 3.95e-002 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+002 0.191 2.427e+001 2.520e+001 9.324e-001 H2O(g) 0.37 2.342e+000 0.019 1.023e-001 1.067e-001 4.352e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.802e+000 1.798e+000 ----------------------------Description of solution---------------------------- pH = 2.937 Charge balance pe = 16.376 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 462 Density (g/cm3) = 1.04192 Volume (L) = 1.11847 Activity of water = 0.969 Ionic strength = 1.198e-003 Mass of water (kg) = 9.981e-001 Total alkalinity (eq/kg) = 1.218e-009 Total CO2 (mol/kg) = 1.802e+000 Temperature (deg C) = 25.00 Pressure (atm) = 555.67 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.107991e+002 Total O = 5.899627e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.198e-003 1.156e-003 -2.921 -2.937 -0.016 0.00 OH- 1.387e-011 1.335e-011 -10.858 -10.875 -0.017 -2.34 H2O 5.551e+001 9.693e-001 1.744 -0.014 0.000 17.65 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -130.184 -130.184 0.000 32.22 C(4) 1.802e+000 CO2 1.801e+000 1.801e+000 0.255 0.256 0.000 31.35 HCO3- 1.198e-003 1.155e-003 -2.921 -2.938 -0.016 25.10 CO3-2 9.696e-011 8.351e-011 -10.013 -10.078 -0.065 -0.41 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -42.055 -42.055 0.000 28.38 O(0) 3.156e-009 O2 1.578e-009 1.579e-009 -8.802 -8.802 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 556 atm) CH4(g) -127.87 -130.18 -2.32 CH4 CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191. H2(g) -38.95 -42.05 -3.10 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019. O2(g) -5.56 -8.80 -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 50C 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+000 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+000 liters Molar volume: 2.18e+002 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+000 1.000 0.000e+000 0.000e+000 0.000e+000 H2O(g) -0.92 1.216e-001 0.998 0.000e+000 4.591e-003 4.591e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.632 Charge balance pe = 9.262 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 0 Density (g/cm3) = 0.98799 Volume (L) = 1.01207 Activity of water = 1.000 Ionic strength = 2.341e-007 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 1.217e-009 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 50.00 Pressure (atm) = 0.12 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 Iterations = 17 Total H = 1.110033e+002 Total O = 5.550163e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.347e-007 2.346e-007 -6.629 -6.630 -0.000 -3.83 H+ 2.335e-007 2.334e-007 -6.632 -6.632 -0.000 0.00 H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.23 H(0) 1.838e-035 H2 9.189e-036 9.189e-036 -35.037 -35.037 0.000 28.59 O(0) 2.744e-015 O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 31.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 0 atm) H2(g) -31.90 -35.04 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998. O2(g) -11.83 -14.86 -3.03 O2 Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.44e+000 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+001 0.928 0.000e+000 6.887e-001 6.887e-001 H2O(g) -0.85 1.398e-001 0.873 4.591e-003 5.709e-003 1.118e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.114e-001 3.113e-001 ----------------------------Description of solution---------------------------- pH = 3.395 Charge balance pe = 12.494 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 260 Density (g/cm3) = 0.99447 Volume (L) = 1.03458 Activity of water = 0.995 Ionic strength = 4.121e-004 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 3.114e-001 Temperature (deg C) = 50.00 Pressure (atm) = 17.01 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.110010e+002 Total O = 5.612319e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.121e-004 4.025e-004 -3.385 -3.395 -0.010 0.00 OH- 1.405e-010 1.371e-010 -9.852 -9.863 -0.011 -3.83 H2O 5.551e+001 9.947e-001 1.744 -0.002 0.000 18.22 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -106.478 -106.478 0.000 32.22 C(4) 3.114e-001 CO2 3.110e-001 3.110e-001 -0.507 -0.507 0.000 25.53 HCO3- 4.121e-004 4.023e-004 -3.385 -3.395 -0.010 25.67 CO3-2 7.496e-011 6.807e-011 -10.125 -10.167 -0.042 -3.34 H(0) 1.842e-035 H2 9.211e-036 9.212e-036 -35.036 -35.036 0.000 28.58 O(0) 2.617e-015 O2 1.309e-015 1.309e-015 -14.883 -14.883 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 17 atm) CH4(g) -103.51 -106.48 -2.97 CH4 CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928. H2(g) -31.90 -35.04 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873. O2(g) -11.84 -14.88 -3.04 O2 Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.87e-001 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+001 0.864 6.887e-001 1.448e+000 7.598e-001 H2O(g) -0.79 1.613e-001 0.762 5.709e-003 7.169e-003 1.460e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.516e-001 5.516e-001 ----------------------------Description of solution---------------------------- pH = 3.269 Charge balance pe = 12.741 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 348 Density (g/cm3) = 0.99943 Volume (L) = 1.05177 Activity of water = 0.991 Ionic strength = 5.525e-004 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 5.516e-001 Temperature (deg C) = 50.00 Pressure (atm) = 32.76 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109981e+002 Total O = 5.660216e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.525e-004 5.377e-004 -3.258 -3.269 -0.012 0.00 OH- 1.065e-010 1.035e-010 -9.973 -9.985 -0.012 -3.84 H2O 5.551e+001 9.906e-001 1.744 -0.004 0.000 18.21 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -107.208 -107.208 0.000 32.22 C(4) 5.516e-001 CO2 5.511e-001 5.511e-001 -0.259 -0.259 0.000 25.68 HCO3- 5.525e-004 5.374e-004 -3.258 -3.270 -0.012 25.70 CO3-2 7.735e-011 6.923e-011 -10.112 -10.160 -0.048 -3.20 H(0) 1.036e-035 H2 5.179e-036 5.179e-036 -35.286 -35.286 0.000 28.57 O(0) 7.959e-015 O2 3.979e-015 3.980e-015 -14.400 -14.400 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 33 atm) CH4(g) -104.25 -107.21 -2.96 CH4 CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864. H2(g) -32.15 -35.29 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762. O2(g) -11.35 -14.40 -3.05 O2 Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.39e-001 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+001 0.809 1.448e+000 2.270e+000 8.220e-001 H2O(g) -0.73 1.860e-001 0.665 7.169e-003 9.040e-003 1.871e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.297e-001 7.295e-001 ----------------------------Description of solution---------------------------- pH = 3.207 Charge balance pe = 12.814 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 402 Density (g/cm3) = 1.00312 Volume (L) = 1.06438 Activity of water = 0.988 Ionic strength = 6.388e-004 Mass of water (kg) = 9.998e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 7.297e-001 Temperature (deg C) = 50.00 Pressure (atm) = 46.91 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.109944e+002 Total O = 5.695624e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.388e-004 6.207e-004 -3.195 -3.207 -0.013 0.00 OH- 9.326e-011 9.049e-011 -10.030 -10.043 -0.013 -3.86 H2O 5.551e+001 9.876e-001 1.744 -0.005 0.000 18.20 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -107.182 -107.182 0.000 32.22 C(4) 7.297e-001 CO2 7.290e-001 7.291e-001 -0.137 -0.137 0.000 25.82 HCO3- 6.388e-004 6.201e-004 -3.195 -3.208 -0.013 25.72 CO3-2 7.915e-011 7.029e-011 -10.102 -10.153 -0.052 -3.07 H(0) 9.693e-036 H2 4.847e-036 4.847e-036 -35.315 -35.314 0.000 28.57 O(0) 8.780e-015 O2 4.390e-015 4.391e-015 -14.358 -14.357 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 47 atm) CH4(g) -104.24 -107.18 -2.94 CH4 CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809. H2(g) -32.18 -35.31 -3.14 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665. O2(g) -11.30 -14.36 -3.06 O2 Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 3.17e-001 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+001 0.763 2.270e+000 3.143e+000 8.727e-001 H2O(g) -0.67 2.136e-001 0.583 9.040e-003 1.139e-002 2.350e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.571e-001 8.569e-001 ----------------------------Description of solution---------------------------- pH = 3.171 Charge balance pe = 12.830 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 438 Density (g/cm3) = 1.00578 Volume (L) = 1.07329 Activity of water = 0.985 Ionic strength = 6.954e-004 Mass of water (kg) = 9.998e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 8.571e-001 Temperature (deg C) = 50.00 Pressure (atm) = 59.16 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.109897e+002 Total O = 5.720858e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.954e-004 6.749e-004 -3.158 -3.171 -0.013 0.00 OH- 8.656e-011 8.388e-011 -10.063 -10.076 -0.014 -3.87 H2O 5.551e+001 9.854e-001 1.744 -0.006 0.000 18.19 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -106.955 -106.955 0.000 32.22 C(4) 8.571e-001 CO2 8.564e-001 8.565e-001 -0.067 -0.067 0.000 25.93 HCO3- 6.954e-004 6.743e-004 -3.158 -3.171 -0.013 25.74 CO3-2 8.058e-011 7.121e-011 -10.094 -10.147 -0.054 -2.97 H(0) 1.051e-035 H2 5.256e-036 5.257e-036 -35.279 -35.279 0.000 28.56 O(0) 7.255e-015 O2 3.628e-015 3.628e-015 -14.440 -14.440 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 59 atm) CH4(g) -104.02 -106.95 -2.93 CH4 CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763. H2(g) -32.14 -35.28 -3.14 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583. O2(g) -11.38 -14.44 -3.06 O2 Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 2.46e-001 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+001 0.724 3.143e+000 4.054e+000 9.112e-001 H2O(g) -0.61 2.438e-001 0.513 1.139e-002 1.428e-002 2.890e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.459e-001 9.456e-001 ----------------------------Description of solution---------------------------- pH = 3.148 Charge balance pe = 2.287 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 462 Density (g/cm3) = 1.00768 Volume (L) = 1.07942 Activity of water = 0.984 Ionic strength = 7.333e-004 Mass of water (kg) = 9.997e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 9.459e-001 Temperature (deg C) = 50.00 Pressure (atm) = 69.46 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 Total H = 1.109839e+002 Total O = 5.738322e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.333e-004 7.111e-004 -3.135 -3.148 -0.013 0.00 OH- 8.280e-011 8.018e-011 -10.082 -10.096 -0.014 -3.88 H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.18 C(-4) 4.077e-023 CH4 4.077e-023 4.078e-023 -22.390 -22.390 0.000 32.22 C(4) 9.459e-001 CO2 9.452e-001 9.453e-001 -0.024 -0.024 0.000 26.03 HCO3- 7.333e-004 7.104e-004 -3.135 -3.148 -0.014 25.75 CO3-2 8.172e-011 7.199e-011 -10.088 -10.143 -0.055 -2.89 H(0) 1.409e-014 H2 7.045e-015 7.046e-015 -14.152 -14.152 0.000 28.55 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -56.705 -56.705 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 69 atm) CH4(g) -19.47 -22.39 -2.92 CH4 CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724. H2(g) -11.02 -14.15 -3.14 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513. O2(g) -53.63 -56.70 -3.07 O2 Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 2.00e-001 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+001 0.693 4.054e+000 4.993e+000 9.391e-001 H2O(g) -0.56 2.762e-001 0.455 1.428e-002 1.776e-002 3.484e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.007e+000 1.007e+000 ----------------------------Description of solution---------------------------- pH = 3.133 Charge balance pe = 2.340 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 478 Density (g/cm3) = 1.00901 Volume (L) = 1.08355 Activity of water = 0.983 Ionic strength = 7.588e-004 Mass of water (kg) = 9.997e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.007e+000 Temperature (deg C) = 50.00 Pressure (atm) = 77.92 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109769e+002 Total O = 5.750161e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.588e-004 7.355e-004 -3.120 -3.133 -0.014 0.00 OH- 8.057e-011 7.798e-011 -10.094 -10.108 -0.014 -3.89 H2O 5.551e+001 9.829e-001 1.744 -0.008 0.000 18.17 C(-4) 2.117e-023 CH4 2.117e-023 2.117e-023 -22.674 -22.674 0.000 32.22 C(4) 1.007e+000 CO2 1.006e+000 1.006e+000 0.003 0.003 0.000 26.11 HCO3- 7.588e-004 7.348e-004 -3.120 -3.134 -0.014 25.77 CO3-2 8.262e-011 7.264e-011 -10.083 -10.139 -0.056 -2.82 H(0) 1.170e-014 H2 5.850e-015 5.852e-015 -14.233 -14.233 0.000 28.55 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -56.552 -56.552 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 78 atm) CH4(g) -19.76 -22.67 -2.92 CH4 CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693. H2(g) -11.10 -14.23 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455. O2(g) -53.48 -56.55 -3.08 O2 Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.67e-001 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+001 0.668 4.993e+000 5.952e+000 9.582e-001 H2O(g) -0.51 3.108e-001 0.406 1.776e-002 2.189e-002 4.125e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.049e+000 1.048e+000 ----------------------------Description of solution---------------------------- pH = 3.124 Charge balance pe = 2.330 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 488 Density (g/cm3) = 1.00995 Volume (L) = 1.08631 Activity of water = 0.982 Ionic strength = 7.764e-004 Mass of water (kg) = 9.996e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.049e+000 Temperature (deg C) = 50.00 Pressure (atm) = 84.81 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.109687e+002 Total O = 5.758104e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.764e-004 7.523e-004 -3.110 -3.124 -0.014 0.00 OH- 7.920e-011 7.662e-011 -10.101 -10.116 -0.014 -3.90 H2O 5.551e+001 9.822e-001 1.744 -0.008 0.000 18.17 C(-4) 3.171e-023 CH4 3.171e-023 3.172e-023 -22.499 -22.499 0.000 32.22 C(4) 1.049e+000 CO2 1.048e+000 1.048e+000 0.020 0.020 0.000 26.18 HCO3- 7.764e-004 7.515e-004 -3.110 -3.124 -0.014 25.78 CO3-2 8.333e-011 7.317e-011 -10.079 -10.136 -0.056 -2.76 H(0) 1.275e-014 H2 6.375e-015 6.376e-015 -14.196 -14.195 0.000 28.55 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -56.633 -56.633 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 85 atm) CH4(g) -19.59 -22.50 -2.91 CH4 CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668. H2(g) -11.06 -14.20 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406. O2(g) -53.55 -56.63 -3.08 O2 Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.44e-001 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+001 0.648 5.952e+000 6.922e+000 9.708e-001 H2O(g) -0.46 3.475e-001 0.365 2.189e-002 2.669e-002 4.804e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.078e+000 1.078e+000 ----------------------------Description of solution---------------------------- pH = 3.117 Charge balance pe = 2.454 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 496 Density (g/cm3) = 1.01063 Volume (L) = 1.08818 Activity of water = 0.982 Ionic strength = 7.887e-004 Mass of water (kg) = 9.995e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.078e+000 Temperature (deg C) = 50.00 Pressure (atm) = 90.48 Electrical balance (eq) = -1.215e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109590e+002 Total O = 5.763458e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.887e-004 7.641e-004 -3.103 -3.117 -0.014 0.00 OH- 7.832e-011 7.576e-011 -10.106 -10.121 -0.014 -3.90 H2O 5.551e+001 9.817e-001 1.744 -0.008 0.000 18.16 C(-4) 3.740e-024 CH4 3.740e-024 3.741e-024 -23.427 -23.427 0.000 32.22 C(4) 1.078e+000 CO2 1.077e+000 1.077e+000 0.032 0.032 0.000 26.23 HCO3- 7.887e-004 7.633e-004 -3.103 -3.117 -0.014 25.78 CO3-2 8.391e-011 7.361e-011 -10.076 -10.133 -0.057 -2.72 H(0) 7.390e-015 H2 3.695e-015 3.695e-015 -14.432 -14.432 0.000 28.54 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -56.164 -56.164 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 90 atm) CH4(g) -20.52 -23.43 -2.90 CH4 CO2(g) 1.70 0.03 -1.66 CO2 Pressure 90.1 atm, phi 0.648. H2(g) -11.30 -14.43 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365. O2(g) -53.08 -56.16 -3.08 O2 Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.26e-001 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+001 0.630 6.922e+000 7.901e+000 9.787e-001 H2O(g) -0.41 3.869e-001 0.328 2.669e-002 3.221e-002 5.513e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.100e+000 1.099e+000 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance pe = 12.846 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 502 Density (g/cm3) = 1.01115 Volume (L) = 1.08948 Activity of water = 0.981 Ionic strength = 7.979e-004 Mass of water (kg) = 9.994e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.100e+000 Temperature (deg C) = 50.00 Pressure (atm) = 95.31 Electrical balance (eq) = -1.215e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 55 Total H = 1.109480e+002 Total O = 5.767171e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.979e-004 7.729e-004 -3.098 -3.112 -0.014 0.00 OH- 7.773e-011 7.517e-011 -10.109 -10.124 -0.015 -3.91 H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.16 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -106.520 -106.520 0.000 32.22 C(4) 1.100e+000 CO2 1.099e+000 1.099e+000 0.041 0.041 0.000 26.27 HCO3- 7.979e-004 7.721e-004 -3.098 -3.112 -0.014 25.79 CO3-2 8.440e-011 7.398e-011 -10.074 -10.131 -0.057 -2.68 H(0) 1.235e-035 H2 6.177e-036 6.178e-036 -35.209 -35.209 0.000 28.54 O(0) 4.850e-015 O2 2.425e-015 2.425e-015 -14.615 -14.615 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 95 atm) CH4(g) -103.62 -106.52 -2.90 CH4 CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630. H2(g) -32.07 -35.21 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328. O2(g) -11.53 -14.62 -3.09 O2 Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.12e-001 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+001 0.614 7.901e+000 8.884e+000 9.831e-001 H2O(g) -0.37 4.297e-001 0.296 3.221e-002 3.845e-002 6.244e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.117e+000 1.116e+000 ----------------------------Description of solution---------------------------- pH = 3.108 Charge balance pe = 13.248 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 507 Density (g/cm3) = 1.01158 Volume (L) = 1.09046 Activity of water = 0.981 Ionic strength = 8.053e-004 Mass of water (kg) = 9.993e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.117e+000 Temperature (deg C) = 50.00 Pressure (atm) = 99.73 Electrical balance (eq) = -1.215e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 88 Total H = 1.109355e+002 Total O = 5.769920e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.053e-004 7.800e-004 -3.094 -3.108 -0.014 0.00 OH- 7.730e-011 7.474e-011 -10.112 -10.126 -0.015 -3.91 H2O 5.551e+001 9.810e-001 1.744 -0.008 0.000 18.16 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.700 -109.700 0.000 32.22 C(4) 1.117e+000 CO2 1.116e+000 1.116e+000 0.048 0.048 0.000 26.31 HCO3- 8.053e-004 7.792e-004 -3.094 -3.108 -0.014 25.80 CO3-2 8.483e-011 7.433e-011 -10.071 -10.129 -0.057 -2.65 H(0) 1.966e-036 H2 9.832e-037 9.833e-037 -36.007 -36.007 0.000 28.54 O(0) 1.897e-013 O2 9.483e-014 9.485e-014 -13.023 -13.023 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 100 atm) CH4(g) -106.80 -109.70 -2.90 CH4 CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614. H2(g) -32.87 -36.01 -3.14 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296. O2(g) -9.93 -13.02 -3.09 O2 Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.01e-001 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+002 0.599 8.884e+000 9.869e+000 9.852e-001 H2O(g) -0.32 4.774e-001 0.268 3.845e-002 4.543e-002 6.985e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.131e+000 1.131e+000 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance pe = 13.258 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 511 Density (g/cm3) = 1.01198 Volume (L) = 1.09127 Activity of water = 0.981 Ionic strength = 8.120e-004 Mass of water (kg) = 9.992e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 1.131e+000 Temperature (deg C) = 50.00 Pressure (atm) = 104.19 Electrical balance (eq) = -1.215e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.109216e+002 Total O = 5.772189e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.120e-004 7.864e-004 -3.090 -3.104 -0.014 0.00 OH- 7.694e-011 7.439e-011 -10.114 -10.128 -0.015 -3.92 H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.15 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.749 -109.749 0.000 32.22 C(4) 1.131e+000 CO2 1.131e+000 1.131e+000 0.053 0.053 0.000 26.35 HCO3- 8.120e-004 7.855e-004 -3.090 -3.105 -0.014 25.80 CO3-2 8.527e-011 7.467e-011 -10.069 -10.127 -0.058 -2.61 H(0) 1.899e-036 H2 9.497e-037 9.498e-037 -36.022 -36.022 0.000 28.54 O(0) 2.014e-013 O2 1.007e-013 1.007e-013 -12.997 -12.997 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 104 atm) CH4(g) -106.86 -109.75 -2.89 CH4 CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599. H2(g) -32.89 -36.02 -3.14 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268. O2(g) -9.91 -13.00 -3.09 O2 Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 9.17e-002 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+002 0.582 9.869e+000 1.085e+001 9.855e-001 H2O(g) -0.27 5.319e-001 0.241 4.543e-002 5.316e-002 7.726e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.146e+000 1.145e+000 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 13.260 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 515 Density (g/cm3) = 1.01238 Volume (L) = 1.09203 Activity of water = 0.981 Ionic strength = 8.188e-004 Mass of water (kg) = 9.990e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.146e+000 Temperature (deg C) = 50.00 Pressure (atm) = 109.15 Electrical balance (eq) = -1.215e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.109061e+002 Total O = 5.774322e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.188e-004 7.928e-004 -3.087 -3.101 -0.014 0.00 OH- 7.662e-011 7.407e-011 -10.116 -10.130 -0.015 -3.92 H2O 5.551e+001 9.805e-001 1.744 -0.009 0.000 18.15 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.734 -109.733 0.000 32.22 C(4) 1.146e+000 CO2 1.145e+000 1.146e+000 0.059 0.059 0.000 26.40 HCO3- 8.188e-004 7.920e-004 -3.087 -3.101 -0.014 25.81 CO3-2 8.576e-011 7.506e-011 -10.067 -10.125 -0.058 -2.57 H(0) 1.903e-036 H2 9.517e-037 9.519e-037 -36.021 -36.021 0.000 28.54 O(0) 1.985e-013 O2 9.923e-014 9.925e-014 -13.003 -13.003 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 109 atm) CH4(g) -106.85 -109.73 -2.89 CH4 CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582. H2(g) -32.89 -36.02 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241. O2(g) -9.91 -13.00 -3.09 O2 Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 8.40e-002 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+002 0.563 1.085e+001 1.184e+001 9.845e-001 H2O(g) -0.22 5.959e-001 0.216 5.316e-002 6.161e-002 8.453e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.162e+000 1.161e+000 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance pe = 13.265 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 520 Density (g/cm3) = 1.01284 Volume (L) = 1.09282 Activity of water = 0.980 Ionic strength = 8.262e-004 Mass of water (kg) = 9.989e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.162e+000 Temperature (deg C) = 50.00 Pressure (atm) = 115.11 Electrical balance (eq) = -1.215e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.108892e+002 Total O = 5.776576e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.262e-004 7.999e-004 -3.083 -3.097 -0.014 0.00 OH- 7.632e-011 7.376e-011 -10.117 -10.132 -0.015 -3.93 H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.14 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.739 -109.739 0.000 32.22 C(4) 1.162e+000 CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 26.45 HCO3- 8.262e-004 7.990e-004 -3.083 -3.097 -0.015 25.82 CO3-2 8.634e-011 7.553e-011 -10.064 -10.122 -0.058 -2.53 H(0) 1.883e-036 H2 9.414e-037 9.416e-037 -36.026 -36.026 0.000 28.53 O(0) 2.003e-013 O2 1.002e-013 1.002e-013 -12.999 -12.999 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 115 atm) CH4(g) -106.86 -109.74 -2.88 CH4 CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563. H2(g) -32.89 -36.03 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216. O2(g) -9.90 -13.00 -3.10 O2 Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.76e-002 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+002 0.541 1.184e+001 1.282e+001 9.826e-001 H2O(g) -0.17 6.729e-001 0.192 6.161e-002 7.076e-002 9.149e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.180e+000 1.178e+000 ----------------------------Description of solution---------------------------- pH = 3.093 Charge balance pe = 13.271 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 525 Density (g/cm3) = 1.01337 Volume (L) = 1.09368 Activity of water = 0.980 Ionic strength = 8.347e-004 Mass of water (kg) = 9.987e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.180e+000 Temperature (deg C) = 50.00 Pressure (atm) = 122.59 Electrical balance (eq) = -1.215e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.108709e+002 Total O = 5.779145e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.347e-004 8.080e-004 -3.078 -3.093 -0.014 0.00 OH- 7.601e-011 7.345e-011 -10.119 -10.134 -0.015 -3.93 H2O 5.551e+001 9.799e-001 1.744 -0.009 0.000 18.14 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.756 -109.756 0.000 32.22 C(4) 1.180e+000 CO2 1.179e+000 1.179e+000 0.071 0.071 0.000 26.52 HCO3- 8.347e-004 8.072e-004 -3.078 -3.093 -0.015 25.83 CO3-2 8.706e-011 7.612e-011 -10.060 -10.119 -0.058 -2.47 H(0) 1.848e-036 H2 9.239e-037 9.241e-037 -36.034 -36.034 0.000 28.53 O(0) 2.048e-013 O2 1.024e-013 1.024e-013 -12.990 -12.990 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 123 atm) CH4(g) -106.88 -109.76 -2.87 CH4 CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541. H2(g) -32.90 -36.03 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192. O2(g) -9.89 -12.99 -3.10 O2 Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.20e-002 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+002 0.516 1.282e+001 1.380e+001 9.799e-001 H2O(g) -0.12 7.671e-001 0.170 7.076e-002 8.056e-002 9.798e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.200e+000 1.198e+000 ----------------------------Description of solution---------------------------- pH = 3.087 Charge balance pe = 13.270 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 531 Density (g/cm3) = 1.01401 Volume (L) = 1.09466 Activity of water = 0.980 Ionic strength = 8.449e-004 Mass of water (kg) = 9.985e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 1.200e+000 Temperature (deg C) = 50.00 Pressure (atm) = 132.19 Electrical balance (eq) = -1.215e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108513e+002 Total O = 5.782185e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.449e-004 8.177e-004 -3.073 -3.087 -0.014 0.00 OH- 7.569e-011 7.314e-011 -10.121 -10.136 -0.015 -3.94 H2O 5.551e+001 9.796e-001 1.744 -0.009 0.000 18.13 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.703 -109.703 0.000 32.22 C(4) 1.200e+000 CO2 1.199e+000 1.199e+000 0.079 0.079 0.000 26.61 HCO3- 8.449e-004 8.168e-004 -3.073 -3.088 -0.015 25.84 CO3-2 8.799e-011 7.688e-011 -10.056 -10.114 -0.059 -2.40 H(0) 1.884e-036 H2 9.419e-037 9.421e-037 -36.026 -36.026 0.000 28.53 O(0) 1.933e-013 O2 9.664e-014 9.665e-014 -13.015 -13.015 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 132 atm) CH4(g) -106.84 -109.70 -2.87 CH4 CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516. H2(g) -32.89 -36.03 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170. O2(g) -9.91 -13.01 -3.11 O2 Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.73e-002 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+002 0.488 1.380e+001 1.478e+001 9.766e-001 H2O(g) -0.05 8.840e-001 0.148 8.056e-002 9.094e-002 1.038e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.224e+000 1.221e+000 ----------------------------Description of solution---------------------------- pH = 3.081 Charge balance pe = 13.276 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 539 Density (g/cm3) = 1.01478 Volume (L) = 1.09578 Activity of water = 0.979 Ionic strength = 8.571e-004 Mass of water (kg) = 9.983e-001 Total alkalinity (eq/kg) = 1.218e-009 Total CO2 (mol/kg) = 1.224e+000 Temperature (deg C) = 50.00 Pressure (atm) = 144.55 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 61 Total H = 1.108306e+002 Total O = 5.785824e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.571e-004 8.294e-004 -3.067 -3.081 -0.014 0.00 OH- 7.538e-011 7.282e-011 -10.123 -10.138 -0.015 -3.96 H2O 5.551e+001 9.792e-001 1.744 -0.009 0.000 18.12 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.697 -109.697 0.000 32.22 C(4) 1.224e+000 CO2 1.223e+000 1.223e+000 0.087 0.087 0.000 26.72 HCO3- 8.571e-004 8.285e-004 -3.067 -3.082 -0.015 25.86 CO3-2 8.920e-011 7.786e-011 -10.050 -10.109 -0.059 -2.30 H(0) 1.865e-036 H2 9.325e-037 9.327e-037 -36.030 -36.030 0.000 28.52 O(0) 1.923e-013 O2 9.614e-014 9.616e-014 -13.017 -13.017 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 145 atm) CH4(g) -106.84 -109.70 -2.85 CH4 CO2(g) 1.73 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488. H2(g) -32.89 -36.03 -3.14 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148. O2(g) -9.90 -13.02 -3.12 O2 Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.31e-002 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+002 0.457 1.478e+001 1.575e+001 9.728e-001 H2O(g) 0.01 1.030e+000 0.129 9.094e-002 1.018e-001 1.087e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.251e+000 1.249e+000 ----------------------------Description of solution---------------------------- pH = 3.074 Charge balance pe = 13.282 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 548 Density (g/cm3) = 1.01572 Volume (L) = 1.09707 Activity of water = 0.979 Ionic strength = 8.719e-004 Mass of water (kg) = 9.982e-001 Total alkalinity (eq/kg) = 1.225e-009 Total CO2 (mol/kg) = 1.251e+000 Temperature (deg C) = 50.00 Pressure (atm) = 160.38 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 55 Total H = 1.108088e+002 Total O = 5.790177e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.719e-004 8.435e-004 -3.060 -3.074 -0.014 0.00 OH- 7.509e-011 7.252e-011 -10.124 -10.140 -0.015 -3.97 H2O 5.551e+001 9.787e-001 1.744 -0.009 0.000 18.11 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.691 -109.691 0.000 32.22 C(4) 1.251e+000 CO2 1.250e+000 1.250e+000 0.097 0.097 0.000 26.86 HCO3- 8.719e-004 8.426e-004 -3.060 -3.074 -0.015 25.88 CO3-2 9.074e-011 7.913e-011 -10.042 -10.102 -0.059 -2.18 H(0) 1.840e-036 H2 9.202e-037 9.204e-037 -36.036 -36.036 0.000 28.51 O(0) 1.912e-013 O2 9.560e-014 9.562e-014 -13.020 -13.019 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 160 atm) CH4(g) -106.85 -109.69 -2.84 CH4 CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457. H2(g) -32.90 -36.04 -3.14 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129. O2(g) -9.89 -13.02 -3.12 O2 Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.94e-002 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+002 0.426 1.575e+001 1.672e+001 9.686e-001 H2O(g) 0.08 1.213e+000 0.111 1.018e-001 1.131e-001 1.125e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.283e+000 1.280e+000 ----------------------------Description of solution---------------------------- pH = 3.065 Charge balance pe = 13.297 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 559 Density (g/cm3) = 1.01686 Volume (L) = 1.09852 Activity of water = 0.978 Ionic strength = 8.898e-004 Mass of water (kg) = 9.979e-001 Total alkalinity (eq/kg) = 1.225e-009 Total CO2 (mol/kg) = 1.283e+000 Temperature (deg C) = 50.00 Pressure (atm) = 180.54 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 71 Total H = 1.107863e+002 Total O = 5.795340e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.898e-004 8.606e-004 -3.051 -3.065 -0.014 0.00 OH- 7.484e-011 7.225e-011 -10.126 -10.141 -0.015 -3.99 H2O 5.551e+001 9.782e-001 1.744 -0.010 0.000 18.09 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.742 -109.742 0.000 32.22 C(4) 1.283e+000 CO2 1.282e+000 1.282e+000 0.108 0.108 0.000 27.03 HCO3- 8.898e-004 8.596e-004 -3.051 -3.066 -0.015 25.90 CO3-2 9.273e-011 8.077e-011 -10.033 -10.093 -0.060 -2.03 H(0) 1.750e-036 H2 8.752e-037 8.754e-037 -36.058 -36.058 0.000 28.51 O(0) 2.029e-013 O2 1.015e-013 1.015e-013 -12.994 -12.994 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 181 atm) CH4(g) -106.92 -109.74 -2.82 CH4 CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426. H2(g) -32.92 -36.06 -3.14 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111. O2(g) -9.86 -12.99 -3.14 O2 Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.62e-002 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+002 0.395 1.672e+001 1.768e+001 9.640e-001 H2O(g) 0.16 1.441e+000 0.095 1.131e-001 1.246e-001 1.149e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.319e+000 1.316e+000 ----------------------------Description of solution---------------------------- pH = 3.055 Charge balance pe = 13.307 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 573 Density (g/cm3) = 1.01821 Volume (L) = 1.10015 Activity of water = 0.978 Ionic strength = 9.113e-004 Mass of water (kg) = 9.977e-001 Total alkalinity (eq/kg) = 1.226e-009 Total CO2 (mol/kg) = 1.319e+000 Temperature (deg C) = 50.00 Pressure (atm) = 205.97 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 77 Total H = 1.107633e+002 Total O = 5.801399e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.113e-004 8.811e-004 -3.040 -3.055 -0.015 0.00 OH- 7.464e-011 7.204e-011 -10.127 -10.142 -0.015 -4.01 H2O 5.551e+001 9.776e-001 1.744 -0.010 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.743 -109.743 0.000 32.22 C(4) 1.319e+000 CO2 1.318e+000 1.319e+000 0.120 0.120 0.000 27.25 HCO3- 9.113e-004 8.800e-004 -3.040 -3.055 -0.015 25.94 CO3-2 9.526e-011 8.286e-011 -10.021 -10.082 -0.061 -1.85 H(0) 1.706e-036 H2 8.528e-037 8.530e-037 -36.069 -36.069 0.000 28.49 O(0) 2.031e-013 O2 1.015e-013 1.015e-013 -12.993 -12.993 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 206 atm) CH4(g) -106.94 -109.74 -2.80 CH4 CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395. H2(g) -32.93 -36.07 -3.14 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095. O2(g) -9.84 -12.99 -3.15 O2 Reaction step 21. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.33e-002 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+002 0.365 1.768e+001 1.864e+001 9.591e-001 H2O(g) 0.24 1.724e+000 0.081 1.246e-001 1.361e-001 1.157e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.360e+000 1.357e+000 ----------------------------Description of solution---------------------------- pH = 3.043 Charge balance pe = 13.320 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 589 Density (g/cm3) = 1.01982 Volume (L) = 1.10194 Activity of water = 0.977 Ionic strength = 9.371e-004 Mass of water (kg) = 9.975e-001 Total alkalinity (eq/kg) = 1.226e-009 Total CO2 (mol/kg) = 1.360e+000 Temperature (deg C) = 50.00 Pressure (atm) = 237.81 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 89 Total H = 1.107402e+002 Total O = 5.808417e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.371e-004 9.057e-004 -3.028 -3.043 -0.015 0.00 OH- 7.454e-011 7.191e-011 -10.128 -10.143 -0.016 -4.04 H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.05 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -109.756 -109.756 0.000 32.22 C(4) 1.360e+000 CO2 1.359e+000 1.360e+000 0.133 0.133 0.000 27.52 HCO3- 9.371e-004 9.046e-004 -3.028 -3.044 -0.015 25.98 CO3-2 9.849e-011 8.553e-011 -10.007 -10.068 -0.061 -1.62 H(0) 1.642e-036 H2 8.212e-037 8.214e-037 -36.086 -36.085 0.000 28.48 O(0) 2.054e-013 O2 1.027e-013 1.027e-013 -12.988 -12.988 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 238 atm) CH4(g) -106.98 -109.76 -2.77 CH4 CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365. H2(g) -32.95 -36.09 -3.14 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081. O2(g) -9.82 -12.99 -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+000 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+000 liters Molar volume: 5.06e-002 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+002 0.338 1.864e+001 1.960e+001 9.542e-001 H2O(g) 0.32 2.074e+000 0.069 1.361e-001 1.476e-001 1.146e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.407e+000 1.403e+000 ----------------------------Description of solution---------------------------- pH = 3.029 Charge balance pe = 13.739 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 608 Density (g/cm3) = 1.02170 Volume (L) = 1.10387 Activity of water = 0.976 Ionic strength = 9.682e-004 Mass of water (kg) = 9.973e-001 Total alkalinity (eq/kg) = 1.227e-009 Total CO2 (mol/kg) = 1.407e+000 Temperature (deg C) = 50.00 Pressure (atm) = 277.42 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.107173e+002 Total O = 5.816425e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.682e-004 9.354e-004 -3.014 -3.029 -0.015 0.00 OH- 7.458e-011 7.191e-011 -10.127 -10.143 -0.016 -4.08 H2O 5.551e+001 9.761e-001 1.744 -0.011 0.000 18.02 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -113.006 -113.005 0.000 32.22 C(4) 1.407e+000 CO2 1.406e+000 1.406e+000 0.148 0.148 0.000 27.84 HCO3- 9.682e-004 9.342e-004 -3.014 -3.030 -0.016 26.03 CO3-2 1.026e-010 8.891e-011 -9.989 -10.051 -0.062 -1.34 H(0) 2.438e-037 H2 1.219e-037 1.219e-037 -36.914 -36.914 0.000 28.47 O(0) 8.612e-012 O2 4.306e-012 4.307e-012 -11.366 -11.366 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 277 atm) CH4(g) -110.27 -113.01 -2.74 CH4 CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338. H2(g) -33.78 -36.91 -3.14 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069. O2(g) -8.17 -11.37 -3.19 O2 Reaction step 23. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.83e-002 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+002 0.315 1.960e+001 2.055e+001 9.496e-001 H2O(g) 0.40 2.502e+000 0.059 1.476e-001 1.587e-001 1.113e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.457e+000 1.453e+000 ----------------------------Description of solution---------------------------- pH = 3.013 Charge balance pe = 13.754 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 632 Density (g/cm3) = 1.02390 Volume (L) = 1.10589 Activity of water = 0.975 Ionic strength = 1.006e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 1.227e-009 Total CO2 (mol/kg) = 1.457e+000 Temperature (deg C) = 50.00 Pressure (atm) = 326.43 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.106950e+002 Total O = 5.825401e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.006e-003 9.711e-004 -2.998 -3.013 -0.015 0.00 OH- 7.481e-011 7.210e-011 -10.126 -10.142 -0.016 -4.12 H2O 5.551e+001 9.752e-001 1.744 -0.011 0.000 17.98 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -113.013 -113.013 0.000 32.22 C(4) 1.457e+000 CO2 1.456e+000 1.457e+000 0.163 0.163 0.000 28.23 HCO3- 1.006e-003 9.699e-004 -2.998 -3.013 -0.016 26.09 CO3-2 1.078e-010 9.320e-011 -9.968 -10.031 -0.063 -1.00 H(0) 2.323e-037 H2 1.161e-037 1.162e-037 -36.935 -36.935 0.000 28.45 O(0) 8.607e-012 O2 4.303e-012 4.304e-012 -11.366 -11.366 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 326 atm) CH4(g) -110.32 -113.01 -2.69 CH4 CO2(g) 1.76 0.16 -1.59 CO2 Pressure 323.9 atm, phi 0.315. H2(g) -33.80 -36.93 -3.14 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059. O2(g) -8.14 -11.37 -3.22 O2 Reaction step 24. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.62e-002 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+002 0.296 2.055e+001 2.149e+001 9.455e-001 H2O(g) 0.48 3.023e+000 0.051 1.587e-001 1.693e-001 1.055e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.512e+000 1.508e+000 ----------------------------Description of solution---------------------------- pH = 2.994 Charge balance pe = 13.772 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 660 Density (g/cm3) = 1.02643 Volume (L) = 1.10792 Activity of water = 0.974 Ionic strength = 1.051e-003 Mass of water (kg) = 9.969e-001 Total alkalinity (eq/kg) = 1.227e-009 Total CO2 (mol/kg) = 1.512e+000 Temperature (deg C) = 50.00 Pressure (atm) = 386.88 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.106739e+002 Total O = 5.835241e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.051e-003 1.014e-003 -2.978 -2.994 -0.015 0.00 OH- 7.531e-011 7.253e-011 -10.123 -10.139 -0.016 -4.16 H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.94 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -113.025 -113.025 0.000 32.22 C(4) 1.512e+000 CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 28.69 HCO3- 1.051e-003 1.013e-003 -2.978 -2.994 -0.016 26.16 CO3-2 1.144e-010 9.866e-011 -9.942 -10.006 -0.064 -0.60 H(0) 2.186e-037 H2 1.093e-037 1.093e-037 -36.961 -36.961 0.000 28.42 O(0) 8.617e-012 O2 4.308e-012 4.310e-012 -11.366 -11.366 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 387 atm) CH4(g) -110.38 -113.02 -2.64 CH4 CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296. H2(g) -33.82 -36.96 -3.14 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051. O2(g) -8.11 -11.37 -3.26 O2 Reaction step 25. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.42e-002 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+002 0.282 2.149e+001 2.244e+001 9.428e-001 H2O(g) 0.56 3.651e+000 0.044 1.693e-001 1.789e-001 9.688e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.570e+000 1.565e+000 ----------------------------Description of solution---------------------------- pH = 2.972 Charge balance pe = 13.793 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 694 Density (g/cm3) = 1.02933 Volume (L) = 1.10979 Activity of water = 0.973 Ionic strength = 1.106e-003 Mass of water (kg) = 9.968e-001 Total alkalinity (eq/kg) = 1.227e-009 Total CO2 (mol/kg) = 1.570e+000 Temperature (deg C) = 50.00 Pressure (atm) = 461.38 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.106545e+002 Total O = 5.845704e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.106e-003 1.067e-003 -2.956 -2.972 -0.016 0.00 OH- 7.618e-011 7.330e-011 -10.118 -10.135 -0.017 -4.22 H2O 5.551e+001 9.733e-001 1.744 -0.012 0.000 17.89 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -113.042 -113.042 0.000 32.22 C(4) 1.570e+000 CO2 1.569e+000 1.569e+000 0.196 0.196 0.000 29.24 HCO3- 1.106e-003 1.065e-003 -2.956 -2.973 -0.016 26.25 CO3-2 1.228e-010 1.056e-010 -9.911 -9.976 -0.066 -0.12 H(0) 2.029e-037 H2 1.015e-037 1.015e-037 -36.994 -36.994 0.000 28.40 O(0) 8.631e-012 O2 4.316e-012 4.317e-012 -11.365 -11.365 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 461 atm) CH4(g) -110.46 -113.04 -2.58 CH4 CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282. H2(g) -33.86 -36.99 -3.14 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044. O2(g) -8.07 -11.36 -3.30 O2 Reaction step 26. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.24e-002 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+002 0.274 2.244e+001 2.338e+001 9.426e-001 H2O(g) 0.64 4.402e+000 0.039 1.789e-001 1.875e-001 8.515e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.628e+000 1.622e+000 ----------------------------Description of solution---------------------------- pH = 2.946 Charge balance pe = 13.817 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 736 Density (g/cm3) = 1.03265 Volume (L) = 1.11125 Activity of water = 0.972 Ionic strength = 1.174e-003 Mass of water (kg) = 9.966e-001 Total alkalinity (eq/kg) = 1.226e-009 Total CO2 (mol/kg) = 1.628e+000 Temperature (deg C) = 50.00 Pressure (atm) = 553.39 Electrical balance (eq) = -1.222e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.106375e+002 Total O = 5.856342e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.174e-003 1.131e-003 -2.930 -2.946 -0.016 0.00 OH- 7.755e-011 7.455e-011 -10.110 -10.128 -0.017 -4.28 H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.82 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -113.064 -113.063 0.000 32.22 C(4) 1.628e+000 CO2 1.627e+000 1.627e+000 0.211 0.211 0.000 29.87 HCO3- 1.174e-003 1.130e-003 -2.930 -2.947 -0.017 26.35 CO3-2 1.338e-010 1.146e-010 -9.874 -9.941 -0.067 0.45 H(0) 1.855e-037 H2 9.273e-038 9.276e-038 -37.033 -37.033 0.000 28.36 O(0) 8.625e-012 O2 4.312e-012 4.314e-012 -11.365 -11.365 0.000 30.86 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 553 atm) CH4(g) -110.56 -113.06 -2.51 CH4 CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274. H2(g) -33.90 -37.03 -3.14 H2 H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039. O2(g) -8.01 -11.37 -3.35 O2 Reaction step 27. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.08e-002 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+002 0.272 2.338e+001 2.432e+001 9.463e-001 H2O(g) 0.72 5.295e+000 0.035 1.875e-001 1.944e-001 6.976e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.682e+000 1.676e+000 ----------------------------Description of solution---------------------------- pH = 2.917 Charge balance pe = 13.845 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 789 Density (g/cm3) = 1.03642 Volume (L) = 1.11190 Activity of water = 0.971 Ionic strength = 1.259e-003 Mass of water (kg) = 9.965e-001 Total alkalinity (eq/kg) = 1.226e-009 Total CO2 (mol/kg) = 1.682e+000 Temperature (deg C) = 50.00 Pressure (atm) = 667.73 Electrical balance (eq) = -1.222e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.106236e+002 Total O = 5.866378e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.259e-003 1.212e-003 -2.900 -2.917 -0.017 0.00 OH- 7.963e-011 7.647e-011 -10.099 -10.117 -0.018 -4.35 H2O 5.551e+001 9.714e-001 1.744 -0.013 0.000 17.74 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -113.094 -113.094 0.000 32.22 C(4) 1.682e+000 CO2 1.681e+000 1.681e+000 0.225 0.226 0.000 30.61 HCO3- 1.259e-003 1.210e-003 -2.900 -2.917 -0.017 26.48 CO3-2 1.482e-010 1.264e-010 -9.829 -9.898 -0.069 1.12 H(0) 1.658e-037 H2 8.289e-038 8.291e-038 -37.081 -37.081 0.000 28.33 O(0) 8.632e-012 O2 4.316e-012 4.317e-012 -11.365 -11.365 0.000 30.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 668 atm) CH4(g) -110.67 -113.09 -2.42 CH4 CO2(g) 1.74 0.23 -1.51 CO2 Pressure 662.4 atm, phi 0.272. H2(g) -33.95 -37.08 -3.14 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035. O2(g) -7.95 -11.36 -3.42 O2 Reaction step 28. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 3.92e-002 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+002 0.278 2.432e+001 2.528e+001 9.569e-001 H2O(g) 0.80 6.351e+000 0.032 1.944e-001 1.994e-001 4.991e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.725e+000 1.719e+000 ----------------------------Description of solution---------------------------- pH = 2.881 Charge balance pe = 13.877 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 856 Density (g/cm3) = 1.04075 Volume (L) = 1.11105 Activity of water = 0.971 Ionic strength = 1.367e-003 Mass of water (kg) = 9.964e-001 Total alkalinity (eq/kg) = 1.226e-009 Total CO2 (mol/kg) = 1.725e+000 Temperature (deg C) = 50.00 Pressure (atm) = 811.50 Electrical balance (eq) = -1.221e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.106136e+002 Total O = 5.874504e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.367e-003 1.314e-003 -2.864 -2.881 -0.017 0.00 OH- 8.276e-011 7.937e-011 -10.082 -10.100 -0.018 -4.42 H2O 5.551e+001 9.706e-001 1.744 -0.013 0.000 17.65 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -113.135 -113.135 0.000 32.22 C(4) 1.725e+000 CO2 1.724e+000 1.725e+000 0.237 0.237 0.000 31.47 HCO3- 1.367e-003 1.312e-003 -2.864 -2.882 -0.018 26.62 CO3-2 1.676e-010 1.422e-010 -9.776 -9.847 -0.071 1.90 H(0) 1.441e-037 H2 7.203e-038 7.205e-038 -37.143 -37.142 0.000 28.29 O(0) 8.644e-012 O2 4.322e-012 4.323e-012 -11.364 -11.364 0.000 30.48 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 811 atm) CH4(g) -110.82 -113.13 -2.31 CH4 CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278. H2(g) -34.01 -37.14 -3.14 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032. O2(g) -7.87 -11.36 -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 75C 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+000 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+000 liters Molar volume: 7.51e+001 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+000 1.000 0.000e+000 0.000e+000 0.000e+000 H2O(g) -0.42 3.792e-001 0.996 0.000e+000 1.332e-002 1.332e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.344 Charge balance pe = 7.913 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 0 Density (g/cm3) = 0.97481 Volume (L) = 1.02560 Activity of water = 1.000 Ionic strength = 4.534e-007 Mass of water (kg) = 9.998e-001 Total alkalinity (eq/kg) = 1.217e-009 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 75.00 Pressure (atm) = 0.38 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 Iterations = 19 Total H = 1.109858e+002 Total O = 5.549289e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.540e-007 4.536e-007 -6.343 -6.343 -0.000 -4.48 H+ 4.528e-007 4.524e-007 -6.344 -6.344 -0.000 0.00 H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.48 H(0) 2.829e-032 H2 1.415e-032 1.415e-032 -31.849 -31.849 0.000 28.58 O(0) 2.745e-015 O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 32.99 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 0 atm) H2(g) -28.72 -31.85 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996. O2(g) -11.76 -14.86 -3.10 O2 Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.31e+000 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+001 0.933 0.000e+000 7.456e-001 7.456e-001 H2O(g) -0.36 4.352e-001 0.875 1.332e-002 1.640e-002 3.078e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.544e-001 2.544e-001 ----------------------------Description of solution---------------------------- pH = 3.457 Charge balance pe = 10.810 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 326 Density (g/cm3) = 0.98108 Volume (L) = 1.04310 Activity of water = 0.996 Ionic strength = 3.573e-004 Mass of water (kg) = 9.997e-001 Total alkalinity (eq/kg) = 1.216e-009 Total CO2 (mol/kg) = 2.544e-001 Temperature (deg C) = 75.00 Pressure (atm) = 20.22 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109796e+002 Total O = 5.599852e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.573e-004 3.491e-004 -3.447 -3.457 -0.010 0.00 OH- 6.089e-010 5.945e-010 -9.215 -9.226 -0.010 -4.52 H2O 5.551e+001 9.957e-001 1.744 -0.002 0.000 18.46 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -96.541 -96.541 0.000 32.22 C(4) 2.544e-001 CO2 2.541e-001 2.541e-001 -0.595 -0.595 0.000 22.79 HCO3- 3.573e-004 3.489e-004 -3.447 -3.457 -0.010 25.59 CO3-2 8.408e-011 7.646e-011 -10.075 -10.117 -0.041 -4.97 H(0) 2.653e-032 H2 1.327e-032 1.327e-032 -31.877 -31.877 0.000 28.57 O(0) 2.985e-015 O2 1.492e-015 1.492e-015 -14.826 -14.826 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 20 atm) CH4(g) -93.50 -96.54 -3.04 CH4 CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933. H2(g) -28.74 -31.88 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875. O2(g) -11.72 -14.83 -3.11 O2 Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.38e-001 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+001 0.875 7.456e-001 1.547e+000 8.016e-001 H2O(g) -0.30 4.989e-001 0.770 1.640e-002 2.024e-002 3.840e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.529e-001 4.528e-001 ----------------------------Description of solution---------------------------- pH = 3.330 Charge balance pe = 11.398 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 438 Density (g/cm3) = 0.98595 Volume (L) = 1.05660 Activity of water = 0.992 Ionic strength = 4.802e-004 Mass of water (kg) = 9.996e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 4.529e-001 Temperature (deg C) = 75.00 Pressure (atm) = 38.63 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109719e+002 Total O = 5.639151e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.802e-004 4.675e-004 -3.319 -3.330 -0.012 0.00 OH- 4.616e-010 4.490e-010 -9.336 -9.348 -0.012 -4.58 H2O 5.551e+001 9.923e-001 1.744 -0.003 0.000 18.45 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.991 -99.991 0.000 32.22 C(4) 4.529e-001 CO2 4.525e-001 4.525e-001 -0.344 -0.344 0.000 23.05 HCO3- 4.802e-004 4.672e-004 -3.319 -3.330 -0.012 25.63 CO3-2 8.696e-011 7.796e-011 -10.061 -10.108 -0.047 -4.79 H(0) 3.112e-033 H2 1.556e-033 1.556e-033 -32.808 -32.808 0.000 28.56 O(0) 2.082e-013 O2 1.041e-013 1.041e-013 -12.983 -12.982 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 39 atm) CH4(g) -96.97 -99.99 -3.02 CH4 CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875. H2(g) -29.68 -32.81 -3.13 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770. O2(g) -9.86 -12.98 -3.12 O2 Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.13e-001 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+001 0.825 1.547e+000 2.395e+000 8.481e-001 H2O(g) -0.24 5.705e-001 0.679 2.024e-002 2.494e-002 4.695e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.049e-001 6.047e-001 ----------------------------Description of solution---------------------------- pH = 3.266 Charge balance pe = 11.464 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 508 Density (g/cm3) = 0.98968 Volume (L) = 1.06680 Activity of water = 0.990 Ionic strength = 5.580e-004 Mass of water (kg) = 9.995e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 6.049e-001 Temperature (deg C) = 75.00 Pressure (atm) = 55.37 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.109626e+002 Total O = 5.669061e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.580e-004 5.423e-004 -3.253 -3.266 -0.012 0.00 OH- 4.032e-010 3.914e-010 -9.394 -9.407 -0.013 -4.64 H2O 5.551e+001 9.897e-001 1.744 -0.004 0.000 18.43 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.884 -99.883 0.000 32.22 C(4) 6.049e-001 CO2 6.044e-001 6.045e-001 -0.219 -0.219 0.000 23.28 HCO3- 5.580e-004 5.419e-004 -3.253 -3.266 -0.013 25.67 CO3-2 8.921e-011 7.933e-011 -10.050 -10.101 -0.051 -4.62 H(0) 3.045e-033 H2 1.523e-033 1.523e-033 -32.817 -32.817 0.000 28.55 O(0) 2.097e-013 O2 1.048e-013 1.049e-013 -12.979 -12.979 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 55 atm) CH4(g) -96.88 -99.88 -3.00 CH4 CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825. H2(g) -29.68 -32.82 -3.13 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679. O2(g) -9.85 -12.98 -3.13 O2 Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 3.02e-001 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+001 0.782 2.395e+000 3.280e+000 8.849e-001 H2O(g) -0.19 6.498e-001 0.600 2.494e-002 3.057e-002 5.638e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.202e-001 7.198e-001 ----------------------------Description of solution---------------------------- pH = 3.226 Charge balance pe = 11.505 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 557 Density (g/cm3) = 0.99253 Volume (L) = 1.07443 Activity of water = 0.988 Ionic strength = 6.117e-004 Mass of water (kg) = 9.994e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 7.202e-001 Temperature (deg C) = 75.00 Pressure (atm) = 70.36 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.109513e+002 Total O = 5.691516e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.117e-004 5.938e-004 -3.213 -3.226 -0.013 0.00 OH- 3.725e-010 3.611e-010 -9.429 -9.442 -0.014 -4.69 H2O 5.551e+001 9.877e-001 1.744 -0.005 0.000 18.42 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.835 -99.835 0.000 32.22 C(4) 7.202e-001 CO2 7.196e-001 7.197e-001 -0.143 -0.143 0.000 23.48 HCO3- 6.117e-004 5.933e-004 -3.213 -3.227 -0.013 25.70 CO3-2 9.108e-011 8.058e-011 -10.041 -10.094 -0.053 -4.48 H(0) 2.968e-033 H2 1.484e-033 1.484e-033 -32.829 -32.828 0.000 28.54 O(0) 2.138e-013 O2 1.069e-013 1.069e-013 -12.971 -12.971 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 70 atm) CH4(g) -96.84 -99.83 -2.99 CH4 CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782. H2(g) -29.70 -32.83 -3.13 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600. O2(g) -9.83 -12.97 -3.14 O2 Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 2.36e-001 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+001 0.745 3.280e+000 4.193e+000 9.128e-001 H2O(g) -0.13 7.367e-001 0.533 3.057e-002 3.723e-002 6.652e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.075e-001 8.069e-001 ----------------------------Description of solution---------------------------- pH = 3.200 Charge balance pe = 11.524 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 592 Density (g/cm3) = 0.99472 Volume (L) = 1.08010 Activity of water = 0.986 Ionic strength = 6.504e-004 Mass of water (kg) = 9.993e-001 Total alkalinity (eq/kg) = 1.221e-009 Total CO2 (mol/kg) = 8.075e-001 Temperature (deg C) = 75.00 Pressure (atm) = 83.71 Electrical balance (eq) = -1.220e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.109380e+002 Total O = 5.708286e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.504e-004 6.308e-004 -3.187 -3.200 -0.013 0.00 OH- 3.543e-010 3.431e-010 -9.451 -9.465 -0.014 -4.73 H2O 5.551e+001 9.863e-001 1.744 -0.006 0.000 18.41 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.735 -99.735 0.000 32.22 C(4) 8.075e-001 CO2 8.068e-001 8.070e-001 -0.093 -0.093 0.000 23.66 HCO3- 6.504e-004 6.302e-004 -3.187 -3.200 -0.014 25.72 CO3-2 9.267e-011 8.169e-011 -10.033 -10.088 -0.055 -4.36 H(0) 3.028e-033 H2 1.514e-033 1.514e-033 -32.820 -32.820 0.000 28.54 O(0) 1.999e-013 O2 9.994e-014 9.996e-014 -13.000 -13.000 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 84 atm) CH4(g) -96.76 -99.74 -2.98 CH4 CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745. H2(g) -29.69 -32.82 -3.13 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533. O2(g) -9.86 -13.00 -3.14 O2 Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.93e-001 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+001 0.714 4.193e+000 5.126e+000 9.333e-001 H2O(g) -0.08 8.313e-001 0.476 3.723e-002 4.495e-002 7.722e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.744e-001 8.737e-001 ----------------------------Description of solution---------------------------- pH = 3.181 Charge balance pe = 11.544 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 618 Density (g/cm3) = 0.99642 Volume (L) = 1.08434 Activity of water = 0.985 Ionic strength = 6.793e-004 Mass of water (kg) = 9.992e-001 Total alkalinity (eq/kg) = 1.220e-009 Total CO2 (mol/kg) = 8.744e-001 Temperature (deg C) = 75.00 Pressure (atm) = 95.64 Electrical balance (eq) = -1.219e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.109225e+002 Total O = 5.720860e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.793e-004 6.585e-004 -3.168 -3.181 -0.014 0.00 OH- 3.426e-010 3.316e-010 -9.465 -9.479 -0.014 -4.77 H2O 5.551e+001 9.851e-001 1.744 -0.007 0.000 18.40 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.714 -99.714 0.000 32.22 C(4) 8.744e-001 CO2 8.737e-001 8.738e-001 -0.059 -0.059 0.000 23.82 HCO3- 6.793e-004 6.578e-004 -3.168 -3.182 -0.014 25.75 CO3-2 9.405e-011 8.270e-011 -10.027 -10.082 -0.056 -4.25 H(0) 2.981e-033 H2 1.490e-033 1.491e-033 -32.827 -32.827 0.000 28.53 O(0) 2.013e-013 O2 1.006e-013 1.007e-013 -12.997 -12.997 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 96 atm) CH4(g) -96.75 -99.71 -2.97 CH4 CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714. H2(g) -29.69 -32.83 -3.13 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476. O2(g) -9.85 -13.00 -3.15 O2 Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.63e-001 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+002 0.686 5.126e+000 6.074e+000 9.478e-001 H2O(g) -0.03 9.343e-001 0.426 4.495e-002 5.378e-002 8.833e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.268e-001 9.259e-001 ----------------------------Description of solution---------------------------- pH = 3.168 Charge balance pe = 11.554 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 638 Density (g/cm3) = 0.99779 Volume (L) = 1.08756 Activity of water = 0.984 Ionic strength = 7.017e-004 Mass of water (kg) = 9.990e-001 Total alkalinity (eq/kg) = 1.221e-009 Total CO2 (mol/kg) = 9.268e-001 Temperature (deg C) = 75.00 Pressure (atm) = 106.45 Electrical balance (eq) = -1.220e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.109049e+002 Total O = 5.730418e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.017e-004 6.799e-004 -3.154 -3.168 -0.014 0.00 OH- 3.346e-010 3.237e-010 -9.475 -9.490 -0.014 -4.81 H2O 5.551e+001 9.842e-001 1.744 -0.007 0.000 18.39 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.664 -99.664 0.000 32.22 C(4) 9.268e-001 CO2 9.261e-001 9.262e-001 -0.033 -0.033 0.000 23.97 HCO3- 7.017e-004 6.792e-004 -3.154 -3.168 -0.014 25.77 CO3-2 9.528e-011 8.362e-011 -10.021 -10.078 -0.057 -4.16 H(0) 3.003e-033 H2 1.501e-033 1.501e-033 -32.824 -32.823 0.000 28.53 O(0) 1.941e-013 O2 9.705e-014 9.706e-014 -13.013 -13.013 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 106 atm) CH4(g) -96.70 -99.66 -2.96 CH4 CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686. H2(g) -29.69 -32.82 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426. O2(g) -9.86 -13.01 -3.16 O2 Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.41e-001 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+002 0.662 6.074e+000 7.032e+000 9.578e-001 H2O(g) 0.02 1.047e+000 0.382 5.378e-002 6.375e-002 9.970e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.692e-001 9.681e-001 ----------------------------Description of solution---------------------------- pH = 3.157 Charge balance pe = 11.561 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 655 Density (g/cm3) = 0.99892 Volume (L) = 1.09008 Activity of water = 0.984 Ionic strength = 7.199e-004 Mass of water (kg) = 9.988e-001 Total alkalinity (eq/kg) = 1.221e-009 Total CO2 (mol/kg) = 9.692e-001 Temperature (deg C) = 75.00 Pressure (atm) = 116.50 Electrical balance (eq) = -1.220e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.108849e+002 Total O = 5.737868e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.199e-004 6.972e-004 -3.143 -3.157 -0.014 0.00 OH- 3.289e-010 3.180e-010 -9.483 -9.498 -0.015 -4.84 H2O 5.551e+001 9.835e-001 1.744 -0.007 0.000 18.38 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.620 -99.620 0.000 32.22 C(4) 9.692e-001 CO2 9.685e-001 9.687e-001 -0.014 -0.014 0.000 24.10 HCO3- 7.199e-004 6.965e-004 -3.143 -3.157 -0.014 25.79 CO3-2 9.641e-011 8.448e-011 -10.016 -10.073 -0.057 -4.07 H(0) 3.025e-033 H2 1.513e-033 1.513e-033 -32.820 -32.820 0.000 28.52 O(0) 1.874e-013 O2 9.370e-014 9.371e-014 -13.028 -13.028 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 117 atm) CH4(g) -96.67 -99.62 -2.95 CH4 CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662. H2(g) -29.69 -32.82 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382. O2(g) -9.87 -13.03 -3.16 O2 Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.24e-001 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+002 0.639 7.032e+000 7.996e+000 9.643e-001 H2O(g) 0.07 1.170e+000 0.344 6.375e-002 7.487e-002 1.112e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.005e+000 1.004e+000 ----------------------------Description of solution---------------------------- pH = 3.148 Charge balance pe = 11.567 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 669 Density (g/cm3) = 0.99991 Volume (L) = 1.09213 Activity of water = 0.983 Ionic strength = 7.353e-004 Mass of water (kg) = 9.986e-001 Total alkalinity (eq/kg) = 1.221e-009 Total CO2 (mol/kg) = 1.005e+000 Temperature (deg C) = 75.00 Pressure (atm) = 126.18 Electrical balance (eq) = -1.219e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.108627e+002 Total O = 5.743891e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.353e-004 7.120e-004 -3.134 -3.148 -0.014 0.00 OH- 3.246e-010 3.137e-010 -9.489 -9.503 -0.015 -4.87 H2O 5.551e+001 9.829e-001 1.744 -0.007 0.000 18.38 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.588 -99.588 0.000 32.22 C(4) 1.005e+000 CO2 1.004e+000 1.005e+000 0.002 0.002 0.000 24.22 HCO3- 7.353e-004 7.112e-004 -3.134 -3.148 -0.014 25.81 CO3-2 9.748e-011 8.531e-011 -10.011 -10.069 -0.058 -3.98 H(0) 3.034e-033 H2 1.517e-033 1.517e-033 -32.819 -32.819 0.000 28.52 O(0) 1.828e-013 O2 9.140e-014 9.141e-014 -13.039 -13.039 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 126 atm) CH4(g) -96.65 -99.59 -2.94 CH4 CO2(g) 1.81 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639. H2(g) -29.69 -32.82 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344. O2(g) -9.87 -13.04 -3.17 O2 Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.10e-001 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+002 0.618 7.996e+000 8.965e+000 9.683e-001 H2O(g) 0.12 1.308e+000 0.309 7.487e-002 8.712e-002 1.226e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.037e+000 1.035e+000 ----------------------------Description of solution---------------------------- pH = 3.140 Charge balance pe = 11.574 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 681 Density (g/cm3) = 1.00081 Volume (L) = 1.09386 Activity of water = 0.982 Ionic strength = 7.492e-004 Mass of water (kg) = 9.984e-001 Total alkalinity (eq/kg) = 1.221e-009 Total CO2 (mol/kg) = 1.037e+000 Temperature (deg C) = 75.00 Pressure (atm) = 135.92 Electrical balance (eq) = -1.219e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.108382e+002 Total O = 5.749000e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.492e-004 7.252e-004 -3.125 -3.140 -0.014 0.00 OH- 3.211e-010 3.103e-010 -9.493 -9.508 -0.015 -4.90 H2O 5.551e+001 9.824e-001 1.744 -0.008 0.000 18.37 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.570 -99.570 0.000 32.22 C(4) 1.037e+000 CO2 1.036e+000 1.037e+000 0.016 0.016 0.000 24.35 HCO3- 7.492e-004 7.245e-004 -3.125 -3.140 -0.015 25.83 CO3-2 9.855e-011 8.615e-011 -10.006 -10.065 -0.058 -3.90 H(0) 3.023e-033 H2 1.511e-033 1.512e-033 -32.821 -32.821 0.000 28.51 O(0) 1.807e-013 O2 9.035e-014 9.036e-014 -13.044 -13.044 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 136 atm) CH4(g) -96.64 -99.57 -2.93 CH4 CO2(g) 1.82 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618. H2(g) -29.69 -32.82 -3.13 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309. O2(g) -9.87 -13.04 -3.17 O2 Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 9.96e-002 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+002 0.597 8.965e+000 9.935e+000 9.704e-001 H2O(g) 0.17 1.463e+000 0.278 8.712e-002 1.005e-001 1.337e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.067e+000 1.065e+000 ----------------------------Description of solution---------------------------- pH = 3.132 Charge balance pe = 11.582 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 693 Density (g/cm3) = 1.00168 Volume (L) = 1.09542 Activity of water = 0.982 Ionic strength = 7.625e-004 Mass of water (kg) = 9.982e-001 Total alkalinity (eq/kg) = 1.222e-009 Total CO2 (mol/kg) = 1.067e+000 Temperature (deg C) = 75.00 Pressure (atm) = 146.14 Electrical balance (eq) = -1.220e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.108114e+002 Total O = 5.753585e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.625e-004 7.379e-004 -3.118 -3.132 -0.014 0.00 OH- 3.182e-010 3.074e-010 -9.497 -9.512 -0.015 -4.94 H2O 5.551e+001 9.818e-001 1.744 -0.008 0.000 18.36 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.567 -99.567 0.000 32.22 C(4) 1.067e+000 CO2 1.066e+000 1.066e+000 0.028 0.028 0.000 24.48 HCO3- 7.625e-004 7.371e-004 -3.118 -3.132 -0.015 25.85 CO3-2 9.967e-011 8.704e-011 -10.001 -10.060 -0.059 -3.81 H(0) 2.986e-033 H2 1.493e-033 1.493e-033 -32.826 -32.826 0.000 28.51 O(0) 1.815e-013 O2 9.073e-014 9.075e-014 -13.042 -13.042 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 146 atm) CH4(g) -96.64 -99.57 -2.92 CH4 CO2(g) 1.83 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597. H2(g) -29.69 -32.83 -3.13 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278. O2(g) -9.86 -13.04 -3.18 O2 Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 9.07e-002 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+002 0.576 9.935e+000 1.091e+001 9.710e-001 H2O(g) 0.22 1.641e+000 0.250 1.005e-001 1.149e-001 1.443e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.096e+000 1.094e+000 ----------------------------Description of solution---------------------------- pH = 3.125 Charge balance pe = 11.588 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 705 Density (g/cm3) = 1.00256 Volume (L) = 1.09689 Activity of water = 0.981 Ionic strength = 7.757e-004 Mass of water (kg) = 9.979e-001 Total alkalinity (eq/kg) = 1.222e-009 Total CO2 (mol/kg) = 1.096e+000 Temperature (deg C) = 75.00 Pressure (atm) = 157.33 Electrical balance (eq) = -1.219e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.107826e+002 Total O = 5.757943e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.757e-004 7.505e-004 -3.110 -3.125 -0.014 0.00 OH- 3.157e-010 3.049e-010 -9.501 -9.516 -0.015 -4.97 H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.35 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.549 -99.549 0.000 32.22 C(4) 1.096e+000 CO2 1.096e+000 1.096e+000 0.040 0.040 0.000 24.62 HCO3- 7.757e-004 7.497e-004 -3.110 -3.125 -0.015 25.87 CO3-2 1.009e-010 8.802e-011 -9.996 -10.055 -0.059 -3.72 H(0) 2.975e-033 H2 1.488e-033 1.488e-033 -32.827 -32.827 0.000 28.50 O(0) 1.789e-013 O2 8.945e-014 8.946e-014 -13.048 -13.048 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 157 atm) CH4(g) -96.63 -99.55 -2.91 CH4 CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576. H2(g) -29.69 -32.83 -3.13 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250. O2(g) -9.86 -13.05 -3.19 O2 Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 8.33e-002 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+002 0.555 1.091e+001 1.188e+001 9.704e-001 H2O(g) 0.27 1.846e+000 0.224 1.149e-001 1.304e-001 1.543e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.126e+000 1.124e+000 ----------------------------Description of solution---------------------------- pH = 3.117 Charge balance pe = 11.603 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 718 Density (g/cm3) = 1.00348 Volume (L) = 1.09835 Activity of water = 0.981 Ionic strength = 7.895e-004 Mass of water (kg) = 9.976e-001 Total alkalinity (eq/kg) = 1.222e-009 Total CO2 (mol/kg) = 1.126e+000 Temperature (deg C) = 75.00 Pressure (atm) = 169.99 Electrical balance (eq) = -1.220e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.107517e+002 Total O = 5.762311e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.895e-004 7.636e-004 -3.103 -3.117 -0.014 0.00 OH- 3.134e-010 3.027e-010 -9.504 -9.519 -0.015 -5.01 H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.34 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.608 -99.608 0.000 32.22 C(4) 1.126e+000 CO2 1.125e+000 1.126e+000 0.051 0.051 0.000 24.78 HCO3- 7.895e-004 7.628e-004 -3.103 -3.118 -0.015 25.89 CO3-2 1.023e-010 8.914e-011 -9.990 -10.050 -0.060 -3.61 H(0) 2.834e-033 H2 1.417e-033 1.417e-033 -32.849 -32.849 0.000 28.50 O(0) 1.925e-013 O2 9.624e-014 9.625e-014 -13.017 -13.017 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 170 atm) CH4(g) -96.70 -99.61 -2.90 CH4 CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555. H2(g) -29.72 -32.85 -3.13 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224. O2(g) -9.82 -13.02 -3.19 O2 Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.70e-002 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+002 0.532 1.188e+001 1.285e+001 9.690e-001 H2O(g) 0.32 2.085e+000 0.200 1.304e-001 1.467e-001 1.633e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.158e+000 1.155e+000 ----------------------------Description of solution---------------------------- pH = 3.109 Charge balance pe = 11.614 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 731 Density (g/cm3) = 1.00448 Volume (L) = 1.09983 Activity of water = 0.980 Ionic strength = 8.044e-004 Mass of water (kg) = 9.973e-001 Total alkalinity (eq/kg) = 1.223e-009 Total CO2 (mol/kg) = 1.158e+000 Temperature (deg C) = 75.00 Pressure (atm) = 184.67 Electrical balance (eq) = -1.220e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.107191e+002 Total O = 5.766882e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.044e-004 7.778e-004 -3.095 -3.109 -0.015 0.00 OH- 3.114e-010 3.006e-010 -9.507 -9.522 -0.015 -5.05 H2O 5.551e+001 9.803e-001 1.744 -0.009 0.000 18.33 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.631 -99.631 0.000 32.22 C(4) 1.158e+000 CO2 1.157e+000 1.157e+000 0.063 0.063 0.000 24.97 HCO3- 8.044e-004 7.770e-004 -3.095 -3.110 -0.015 25.92 CO3-2 1.039e-010 9.044e-011 -9.983 -10.044 -0.060 -3.48 H(0) 2.751e-033 H2 1.376e-033 1.376e-033 -32.862 -32.861 0.000 28.49 O(0) 1.986e-013 O2 9.928e-014 9.930e-014 -13.003 -13.003 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 185 atm) CH4(g) -96.74 -99.63 -2.89 CH4 CO2(g) 1.86 0.06 -1.79 CO2 Pressure 182.6 atm, phi 0.532. H2(g) -29.73 -32.86 -3.13 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200. O2(g) -9.80 -13.00 -3.20 O2 Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.16e-002 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+002 0.510 1.285e+001 1.381e+001 9.668e-001 H2O(g) 0.37 2.367e+000 0.178 1.467e-001 1.638e-001 1.710e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.191e+000 1.188e+000 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 11.627 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 746 Density (g/cm3) = 1.00558 Volume (L) = 1.10140 Activity of water = 0.980 Ionic strength = 8.208e-004 Mass of water (kg) = 9.970e-001 Total alkalinity (eq/kg) = 1.226e-009 Total CO2 (mol/kg) = 1.191e+000 Temperature (deg C) = 75.00 Pressure (atm) = 201.97 Electrical balance (eq) = -1.222e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.106849e+002 Total O = 5.771813e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.208e-004 7.935e-004 -3.086 -3.100 -0.015 0.00 OH- 3.097e-010 2.988e-010 -9.509 -9.525 -0.015 -5.11 H2O 5.551e+001 9.797e-001 1.744 -0.009 0.000 18.32 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.661 -99.660 0.000 32.22 C(4) 1.191e+000 CO2 1.191e+000 1.191e+000 0.076 0.076 0.000 25.18 HCO3- 8.208e-004 7.926e-004 -3.086 -3.101 -0.015 25.95 CO3-2 1.058e-010 9.199e-011 -9.976 -10.036 -0.061 -3.34 H(0) 2.655e-033 H2 1.327e-033 1.328e-033 -32.877 -32.877 0.000 28.49 O(0) 2.063e-013 O2 1.032e-013 1.032e-013 -12.986 -12.986 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 202 atm) CH4(g) -96.78 -99.66 -2.88 CH4 CO2(g) 1.86 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510. H2(g) -29.74 -32.88 -3.13 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178. O2(g) -9.78 -12.99 -3.21 O2 Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.69e-002 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+002 0.486 1.381e+001 1.478e+001 9.640e-001 H2O(g) 0.43 2.701e+000 0.158 1.638e-001 1.815e-001 1.771e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.228e+000 1.224e+000 ----------------------------Description of solution---------------------------- pH = 3.091 Charge balance pe = 11.637 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 762 Density (g/cm3) = 1.00681 Volume (L) = 1.10306 Activity of water = 0.979 Ionic strength = 8.392e-004 Mass of water (kg) = 9.967e-001 Total alkalinity (eq/kg) = 1.227e-009 Total CO2 (mol/kg) = 1.228e+000 Temperature (deg C) = 75.00 Pressure (atm) = 222.59 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 66 Total H = 1.106495e+002 Total O = 5.777239e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.392e-004 8.110e-004 -3.076 -3.091 -0.015 0.00 OH- 3.081e-010 2.973e-010 -9.511 -9.527 -0.016 -5.17 H2O 5.551e+001 9.791e-001 1.744 -0.009 0.000 18.30 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.666 -99.666 0.000 32.22 C(4) 1.228e+000 CO2 1.227e+000 1.227e+000 0.089 0.089 0.000 25.43 HCO3- 8.392e-004 8.101e-004 -3.076 -3.091 -0.015 25.99 CO3-2 1.081e-010 9.386e-011 -9.966 -10.028 -0.061 -3.17 H(0) 2.592e-033 H2 1.296e-033 1.296e-033 -32.887 -32.887 0.000 28.48 O(0) 2.082e-013 O2 1.041e-013 1.041e-013 -12.983 -12.982 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 223 atm) CH4(g) -96.81 -99.67 -2.86 CH4 CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486. H2(g) -29.75 -32.89 -3.13 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158. O2(g) -9.76 -12.98 -3.22 O2 Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.27e-002 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+002 0.463 1.478e+001 1.574e+001 9.608e-001 H2O(g) 0.49 3.098e+000 0.140 1.815e-001 1.996e-001 1.814e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.268e+000 1.263e+000 ----------------------------Description of solution---------------------------- pH = 3.080 Charge balance pe = 11.647 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 781 Density (g/cm3) = 1.00818 Volume (L) = 1.10485 Activity of water = 0.978 Ionic strength = 8.601e-004 Mass of water (kg) = 9.964e-001 Total alkalinity (eq/kg) = 1.228e-009 Total CO2 (mol/kg) = 1.268e+000 Temperature (deg C) = 75.00 Pressure (atm) = 247.29 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 75 Total H = 1.106132e+002 Total O = 5.783273e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.601e-004 8.309e-004 -3.065 -3.080 -0.015 0.00 OH- 3.069e-010 2.960e-010 -9.513 -9.529 -0.016 -5.24 H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.28 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.661 -99.661 0.000 32.22 C(4) 1.268e+000 CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 25.73 HCO3- 8.601e-004 8.300e-004 -3.065 -3.081 -0.015 26.03 CO3-2 1.109e-010 9.612e-011 -9.955 -10.017 -0.062 -2.97 H(0) 2.537e-033 H2 1.269e-033 1.269e-033 -32.897 -32.897 0.000 28.47 O(0) 2.073e-013 O2 1.037e-013 1.037e-013 -12.984 -12.984 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 247 atm) CH4(g) -96.82 -99.66 -2.84 CH4 CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463. H2(g) -29.76 -32.90 -3.13 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140. O2(g) -9.75 -12.98 -3.23 O2 Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.91e-002 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+002 0.441 1.574e+001 1.669e+001 9.572e-001 H2O(g) 0.55 3.570e+000 0.123 1.996e-001 2.180e-001 1.834e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.311e+000 1.306e+000 ----------------------------Description of solution---------------------------- pH = 3.069 Charge balance pe = 11.664 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 803 Density (g/cm3) = 1.00973 Volume (L) = 1.10678 Activity of water = 0.978 Ionic strength = 8.841e-004 Mass of water (kg) = 9.961e-001 Total alkalinity (eq/kg) = 1.228e-009 Total CO2 (mol/kg) = 1.311e+000 Temperature (deg C) = 75.00 Pressure (atm) = 276.96 Electrical balance (eq) = -1.224e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 82 Total H = 1.105765e+002 Total O = 5.790002e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.841e-004 8.538e-004 -3.054 -3.069 -0.015 0.00 OH- 3.062e-010 2.952e-010 -9.514 -9.530 -0.016 -5.33 H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.26 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.708 -99.708 0.000 32.22 C(4) 1.311e+000 CO2 1.310e+000 1.310e+000 0.117 0.117 0.000 26.08 HCO3- 8.841e-004 8.528e-004 -3.054 -3.069 -0.016 26.08 CO3-2 1.142e-010 9.888e-011 -9.942 -10.005 -0.063 -2.73 H(0) 2.401e-033 H2 1.201e-033 1.201e-033 -32.921 -32.921 0.000 28.45 O(0) 2.189e-013 O2 1.095e-013 1.095e-013 -12.961 -12.961 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 277 atm) CH4(g) -96.89 -99.71 -2.81 CH4 CO2(g) 1.88 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441. H2(g) -29.79 -32.92 -3.13 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123. O2(g) -9.71 -12.96 -3.25 O2 Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.59e-002 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+002 0.420 1.669e+001 1.765e+001 9.535e-001 H2O(g) 0.62 4.130e+000 0.109 2.180e-001 2.363e-001 1.829e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.358e+000 1.352e+000 ----------------------------Description of solution---------------------------- pH = 3.055 Charge balance pe = 11.676 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 828 Density (g/cm3) = 1.01146 Volume (L) = 1.10884 Activity of water = 0.977 Ionic strength = 9.118e-004 Mass of water (kg) = 9.957e-001 Total alkalinity (eq/kg) = 1.229e-009 Total CO2 (mol/kg) = 1.358e+000 Temperature (deg C) = 75.00 Pressure (atm) = 312.64 Electrical balance (eq) = -1.224e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 86 Total H = 1.105399e+002 Total O = 5.797480e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.118e-004 8.802e-004 -3.040 -3.055 -0.015 0.00 OH- 3.060e-010 2.949e-010 -9.514 -9.530 -0.016 -5.43 H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.23 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.699 -99.699 0.000 32.22 C(4) 1.358e+000 CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 26.49 HCO3- 9.118e-004 8.791e-004 -3.040 -3.056 -0.016 26.15 CO3-2 1.183e-010 1.023e-010 -9.927 -9.990 -0.063 -2.46 H(0) 2.335e-033 H2 1.168e-033 1.168e-033 -32.933 -32.933 0.000 28.44 O(0) 2.165e-013 O2 1.082e-013 1.083e-013 -12.966 -12.966 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 313 atm) CH4(g) -96.92 -99.70 -2.78 CH4 CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420. H2(g) -29.80 -32.93 -3.13 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109. O2(g) -9.69 -12.97 -3.27 O2 Reaction step 21. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.30e-002 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+002 0.401 1.765e+001 1.860e+001 9.499e-001 H2O(g) 0.68 4.795e+000 0.096 2.363e-001 2.542e-001 1.795e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.409e+000 1.403e+000 ----------------------------Description of solution---------------------------- pH = 3.041 Charge balance pe = 11.686 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 857 Density (g/cm3) = 1.01340 Volume (L) = 1.11100 Activity of water = 0.976 Ionic strength = 9.440e-004 Mass of water (kg) = 9.954e-001 Total alkalinity (eq/kg) = 1.229e-009 Total CO2 (mol/kg) = 1.409e+000 Temperature (deg C) = 75.00 Pressure (atm) = 355.56 Electrical balance (eq) = -1.224e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 93 Total H = 1.105040e+002 Total O = 5.805714e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.440e-004 9.108e-004 -3.025 -3.041 -0.016 0.00 OH- 3.066e-010 2.953e-010 -9.513 -9.530 -0.016 -5.54 H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 18.20 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -99.666 -99.666 0.000 32.22 C(4) 1.409e+000 CO2 1.408e+000 1.408e+000 0.149 0.149 0.000 26.97 HCO3- 9.440e-004 9.097e-004 -3.025 -3.041 -0.016 26.22 CO3-2 1.234e-010 1.064e-010 -9.909 -9.973 -0.064 -2.13 H(0) 2.292e-033 H2 1.146e-033 1.146e-033 -32.941 -32.941 0.000 28.42 O(0) 2.075e-013 O2 1.037e-013 1.038e-013 -12.984 -12.984 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 356 atm) CH4(g) -96.92 -99.67 -2.75 CH4 CO2(g) 1.89 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401. H2(g) -29.81 -32.94 -3.13 H2 H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096. O2(g) -9.69 -12.98 -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+000 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+000 liters Molar volume: 5.05e-002 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+002 0.385 1.860e+001 1.954e+001 9.467e-001 H2O(g) 0.75 5.580e+000 0.085 2.542e-001 2.715e-001 1.729e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.463e+000 1.456e+000 ----------------------------Description of solution---------------------------- pH = 3.024 Charge balance pe = 12.317 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 891 Density (g/cm3) = 1.01555 Volume (L) = 1.11322 Activity of water = 0.975 Ionic strength = 9.817e-004 Mass of water (kg) = 9.951e-001 Total alkalinity (eq/kg) = 1.229e-009 Total CO2 (mol/kg) = 1.463e+000 Temperature (deg C) = 75.00 Pressure (atm) = 407.24 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.104694e+002 Total O = 5.814643e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.817e-004 9.466e-004 -3.008 -3.024 -0.016 0.00 OH- 3.083e-010 2.967e-010 -9.511 -9.528 -0.017 -5.68 H2O 5.551e+001 9.751e-001 1.744 -0.011 0.000 18.16 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -104.594 -104.594 0.000 32.22 C(4) 1.463e+000 CO2 1.462e+000 1.462e+000 0.165 0.165 0.000 27.53 HCO3- 9.817e-004 9.454e-004 -3.008 -3.024 -0.016 26.31 CO3-2 1.296e-010 1.115e-010 -9.887 -9.953 -0.065 -1.74 H(0) 1.285e-034 H2 6.425e-035 6.426e-035 -34.192 -34.192 0.000 28.40 O(0) 5.997e-011 O2 2.998e-011 2.999e-011 -10.523 -10.523 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 407 atm) CH4(g) -101.89 -104.59 -2.71 CH4 CO2(g) 1.90 0.17 -1.73 CO2 Pressure 401.7 atm, phi 0.385. H2(g) -31.06 -34.19 -3.13 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085. O2(g) -7.20 -10.52 -3.32 O2 Reaction step 23. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.81e-002 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+002 0.372 1.954e+001 2.049e+001 9.446e-001 H2O(g) 0.81 6.503e+000 0.076 2.715e-001 2.878e-001 1.627e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.519e+000 1.511e+000 ----------------------------Description of solution---------------------------- pH = 3.005 Charge balance pe = 12.335 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 931 Density (g/cm3) = 1.01793 Volume (L) = 1.11539 Activity of water = 0.974 Ionic strength = 1.026e-003 Mass of water (kg) = 9.948e-001 Total alkalinity (eq/kg) = 1.230e-009 Total CO2 (mol/kg) = 1.519e+000 Temperature (deg C) = 75.00 Pressure (atm) = 469.52 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.104369e+002 Total O = 5.824097e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.026e-003 9.888e-004 -2.989 -3.005 -0.016 0.00 OH- 3.113e-010 2.994e-010 -9.507 -9.524 -0.017 -5.83 H2O 5.551e+001 9.742e-001 1.744 -0.011 0.000 18.11 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -104.603 -104.603 0.000 32.22 C(4) 1.519e+000 CO2 1.518e+000 1.519e+000 0.181 0.181 0.000 28.18 HCO3- 1.026e-003 9.875e-004 -2.989 -3.005 -0.017 26.41 CO3-2 1.374e-010 1.179e-010 -9.862 -9.929 -0.067 -1.30 H(0) 1.213e-034 H2 6.065e-035 6.067e-035 -34.217 -34.217 0.000 28.38 O(0) 5.998e-011 O2 2.999e-011 3.000e-011 -10.523 -10.523 0.000 31.84 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 470 atm) CH4(g) -101.94 -104.60 -2.66 CH4 CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372. H2(g) -31.08 -34.22 -3.13 H2 H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076. O2(g) -7.17 -10.52 -3.36 O2 Reaction step 24. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.60e-002 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+002 0.364 2.049e+001 2.143e+001 9.443e-001 H2O(g) 0.88 7.586e+000 0.068 2.878e-001 3.026e-001 1.485e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.576e+000 1.567e+000 ----------------------------Description of solution---------------------------- pH = 2.983 Charge balance pe = 12.355 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 978 Density (g/cm3) = 1.02055 Volume (L) = 1.11734 Activity of water = 0.973 Ionic strength = 1.079e-003 Mass of water (kg) = 9.945e-001 Total alkalinity (eq/kg) = 1.230e-009 Total CO2 (mol/kg) = 1.576e+000 Temperature (deg C) = 75.00 Pressure (atm) = 544.80 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.104072e+002 Total O = 5.833750e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.079e-003 1.039e-003 -2.967 -2.983 -0.016 0.00 OH- 3.163e-010 3.039e-010 -9.500 -9.517 -0.017 -6.01 H2O 5.551e+001 9.732e-001 1.744 -0.012 0.000 18.06 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -104.617 -104.617 0.000 32.22 C(4) 1.576e+000 CO2 1.574e+000 1.575e+000 0.197 0.197 0.000 28.93 HCO3- 1.079e-003 1.038e-003 -2.967 -2.984 -0.017 26.52 CO3-2 1.471e-010 1.258e-010 -9.832 -9.900 -0.068 -0.77 H(0) 1.132e-034 H2 5.659e-035 5.660e-035 -34.247 -34.247 0.000 28.36 O(0) 6.001e-011 O2 3.000e-011 3.001e-011 -10.523 -10.523 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 545 atm) CH4(g) -102.02 -104.62 -2.60 CH4 CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364. H2(g) -31.11 -34.25 -3.13 H2 H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068. O2(g) -7.13 -10.52 -3.40 O2 Reaction step 25. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.41e-002 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+002 0.360 2.143e+001 2.238e+001 9.471e-001 H2O(g) 0.95 8.849e+000 0.062 3.026e-001 3.156e-001 1.300e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.629e+000 1.620e+000 ----------------------------Description of solution---------------------------- pH = 2.959 Charge balance pe = 12.378 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 1035 Density (g/cm3) = 1.02342 Volume (L) = 1.11879 Activity of water = 0.972 Ionic strength = 1.142e-003 Mass of water (kg) = 9.943e-001 Total alkalinity (eq/kg) = 1.230e-009 Total CO2 (mol/kg) = 1.629e+000 Temperature (deg C) = 75.00 Pressure (atm) = 636.28 Electrical balance (eq) = -1.223e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.103812e+002 Total O = 5.843032e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.142e-003 1.099e-003 -2.942 -2.959 -0.017 0.00 OH- 3.239e-010 3.109e-010 -9.490 -9.507 -0.018 -6.21 H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.99 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -104.635 -104.635 0.000 32.22 C(4) 1.629e+000 CO2 1.628e+000 1.628e+000 0.212 0.212 0.000 29.79 HCO3- 1.142e-003 1.098e-003 -2.942 -2.960 -0.017 26.66 CO3-2 1.594e-010 1.359e-010 -9.797 -9.867 -0.069 -0.17 H(0) 1.041e-034 H2 5.206e-035 5.207e-035 -34.284 -34.283 0.000 28.33 O(0) 6.001e-011 O2 3.001e-011 3.001e-011 -10.523 -10.523 0.000 31.51 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 636 atm) CH4(g) -102.10 -104.64 -2.53 CH4 CO2(g) 1.89 0.21 -1.68 CO2 Pressure 627.4 atm, phi 0.360. H2(g) -31.15 -34.28 -3.13 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062. O2(g) -7.08 -10.52 -3.45 O2 Reaction step 26. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.23e-002 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+002 0.363 2.238e+001 2.333e+001 9.548e-001 H2O(g) 1.01 1.032e+001 0.057 3.156e-001 3.263e-001 1.063e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.675e+000 1.665e+000 ----------------------------Description of solution---------------------------- pH = 2.931 Charge balance pe = 12.405 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 1105 Density (g/cm3) = 1.02658 Volume (L) = 1.11926 Activity of water = 0.972 Ionic strength = 1.220e-003 Mass of water (kg) = 9.941e-001 Total alkalinity (eq/kg) = 1.229e-009 Total CO2 (mol/kg) = 1.675e+000 Temperature (deg C) = 75.00 Pressure (atm) = 748.40 Electrical balance (eq) = -1.222e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.103599e+002 Total O = 5.851008e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.220e-003 1.173e-003 -2.914 -2.931 -0.017 0.00 OH- 3.352e-010 3.215e-010 -9.475 -9.493 -0.018 -6.44 H2O 5.551e+001 9.715e-001 1.744 -0.013 0.000 17.91 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -104.660 -104.660 0.000 32.22 C(4) 1.675e+000 CO2 1.674e+000 1.674e+000 0.224 0.224 0.000 30.79 HCO3- 1.220e-003 1.171e-003 -2.914 -2.931 -0.018 26.82 CO3-2 1.753e-010 1.488e-010 -9.756 -9.827 -0.071 0.53 H(0) 9.405e-035 H2 4.702e-035 4.704e-035 -34.328 -34.328 0.000 28.29 O(0) 6.001e-011 O2 3.000e-011 3.001e-011 -10.523 -10.523 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 748 atm) CH4(g) -102.21 -104.66 -2.45 CH4 CO2(g) 1.88 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363. H2(g) -31.19 -34.33 -3.13 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057. O2(g) -7.02 -10.52 -3.51 O2 Reaction step 27. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.06e-002 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+002 0.375 2.333e+001 2.431e+001 9.704e-001 H2O(g) 1.08 1.203e+001 0.053 3.263e-001 3.339e-001 7.633e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.705e+000 1.695e+000 ----------------------------Description of solution---------------------------- pH = 2.898 Charge balance pe = 12.435 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 1192 Density (g/cm3) = 1.03007 Volume (L) = 1.11800 Activity of water = 0.971 Ionic strength = 1.317e-003 Mass of water (kg) = 9.940e-001 Total alkalinity (eq/kg) = 1.228e-009 Total CO2 (mol/kg) = 1.705e+000 Temperature (deg C) = 75.00 Pressure (atm) = 887.80 Electrical balance (eq) = -1.221e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.103446e+002 Total O = 5.856166e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.317e-003 1.265e-003 -2.880 -2.898 -0.018 0.00 OH- 3.522e-010 3.373e-010 -9.453 -9.472 -0.019 -6.70 H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.82 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -104.693 -104.693 0.000 32.22 C(4) 1.705e+000 CO2 1.704e+000 1.704e+000 0.231 0.232 0.000 31.94 HCO3- 1.317e-003 1.263e-003 -2.880 -2.899 -0.018 27.01 CO3-2 1.964e-010 1.659e-010 -9.707 -9.780 -0.073 1.35 H(0) 8.295e-035 H2 4.147e-035 4.149e-035 -34.382 -34.382 0.000 28.25 O(0) 6.001e-011 O2 3.001e-011 3.002e-011 -10.523 -10.523 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 888 atm) CH4(g) -102.34 -104.69 -2.35 CH4 CO2(g) 1.86 0.23 -1.63 CO2 Pressure 875.8 atm, phi 0.375. H2(g) -31.25 -34.38 -3.13 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053. O2(g) -6.94 -10.52 -3.58 O2 Reaction step 28. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 3.90e-002 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+003 0.401 2.431e+001 2.530e+001 9.986e-001 H2O(g) 1.15 1.403e+001 0.051 3.339e-001 3.377e-001 3.793e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.706e+000 1.696e+000 ----------------------------Description of solution---------------------------- pH = 2.859 Charge balance pe = 12.471 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 1305 Density (g/cm3) = 1.03404 Volume (L) = 1.11377 Activity of water = 0.971 Ionic strength = 1.443e-003 Mass of water (kg) = 9.939e-001 Total alkalinity (eq/kg) = 1.228e-009 Total CO2 (mol/kg) = 1.706e+000 Temperature (deg C) = 75.00 Pressure (atm) = 1064.99 Electrical balance (eq) = -1.220e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.103371e+002 Total O = 5.856063e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.443e-003 1.383e-003 -2.841 -2.859 -0.018 0.00 OH- 3.781e-010 3.616e-010 -9.422 -9.442 -0.019 -7.01 H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.71 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -104.738 -104.738 0.000 32.22 C(4) 1.706e+000 CO2 1.705e+000 1.706e+000 0.232 0.232 0.000 33.27 HCO3- 1.443e-003 1.381e-003 -2.841 -2.860 -0.019 27.23 CO3-2 2.252e-010 1.892e-010 -9.647 -9.723 -0.076 2.32 H(0) 7.079e-035 H2 3.539e-035 3.541e-035 -34.451 -34.451 0.000 28.21 O(0) 6.002e-011 O2 3.001e-011 3.002e-011 -10.523 -10.523 0.000 30.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 1065 atm) CH4(g) -102.51 -104.74 -2.23 CH4 CO2(g) 1.84 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401. H2(g) -31.32 -34.45 -3.13 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051. O2(g) -6.85 -10.52 -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 100C 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+000 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+000 liters Molar volume: 3.04e+001 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+000 1.000 0.000e+000 0.000e+000 0.000e+000 H2O(g) -0.00 9.971e-001 0.991 0.000e+000 3.285e-002 3.285e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.120 Charge balance pe = 6.720 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1 Density (g/cm3) = 0.95835 Volume (L) = 1.04285 Activity of water = 1.000 Ionic strength = 7.610e-007 Mass of water (kg) = 9.994e-001 Total alkalinity (eq/kg) = 1.217e-009 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 100.00 Pressure (atm) = 1.00 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 Iterations = 23 Total H = 1.109467e+002 Total O = 5.547337e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.616e-007 7.607e-007 -6.118 -6.119 -0.001 -5.96 H+ 7.604e-007 7.594e-007 -6.119 -6.120 -0.001 0.00 H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.80 H(0) 1.629e-029 H2 8.146e-030 8.146e-030 -29.089 -29.089 0.000 28.57 O(0) 2.746e-015 O2 1.373e-015 1.373e-015 -14.862 -14.862 0.000 33.90 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1 atm) H2(g) -25.99 -29.09 -3.10 H2 H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991. O2(g) -11.75 -14.86 -3.11 O2 Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.23e+000 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+001 0.939 0.000e+000 7.749e-001 7.749e-001 H2O(g) 0.06 1.138e+000 0.877 3.285e-002 3.980e-002 6.953e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.253e-001 2.251e-001 ----------------------------Description of solution---------------------------- pH = 3.536 Charge balance pe = 9.310 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 365 Density (g/cm3) = 0.96456 Volume (L) = 1.05771 Activity of water = 0.996 Ionic strength = 2.980e-004 Mass of water (kg) = 9.993e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 2.253e-001 Temperature (deg C) = 100.00 Pressure (atm) = 23.30 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109328e+002 Total O = 5.591664e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.980e-004 2.914e-004 -3.526 -3.536 -0.010 0.00 OH- 2.059e-009 2.011e-009 -8.686 -8.697 -0.010 -6.02 H2O 5.551e+001 9.962e-001 1.744 -0.002 0.000 18.78 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -87.927 -87.927 0.000 32.22 C(4) 2.253e-001 CO2 2.250e-001 2.250e-001 -0.648 -0.648 0.000 21.03 HCO3- 2.980e-004 2.912e-004 -3.526 -3.536 -0.010 24.63 CO3-2 7.857e-011 7.164e-011 -10.105 -10.145 -0.040 -8.82 H(0) 1.556e-029 H2 7.780e-030 7.781e-030 -29.109 -29.109 0.000 28.56 O(0) 2.872e-015 O2 1.436e-015 1.436e-015 -14.843 -14.843 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 23 atm) CH4(g) -84.88 -87.93 -3.04 CH4 CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939. H2(g) -26.01 -29.11 -3.10 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877. O2(g) -11.72 -14.84 -3.13 O2 Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.09e-001 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+001 0.888 7.749e-001 1.595e+000 8.200e-001 H2O(g) 0.11 1.293e+000 0.779 3.980e-002 4.815e-002 8.344e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.055e-001 4.052e-001 ----------------------------Description of solution---------------------------- pH = 3.406 Charge balance pe = 1.982 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 492 Density (g/cm3) = 0.96949 Volume (L) = 1.06944 Activity of water = 0.993 Ionic strength = 4.029e-004 Mass of water (kg) = 9.991e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 4.055e-001 Temperature (deg C) = 100.00 Pressure (atm) = 44.13 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.109161e+002 Total O = 5.626837e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.029e-004 3.925e-004 -3.395 -3.406 -0.011 0.00 OH- 1.555e-009 1.514e-009 -8.808 -8.820 -0.012 -6.11 H2O 5.551e+001 9.931e-001 1.744 -0.003 0.000 18.76 C(-4) 9.398e-029 CH4 9.398e-029 9.399e-029 -28.027 -28.027 0.000 32.22 C(4) 4.055e-001 CO2 4.051e-001 4.051e-001 -0.392 -0.392 0.000 21.38 HCO3- 4.029e-004 3.923e-004 -3.395 -3.406 -0.012 24.70 CO3-2 8.150e-011 7.325e-011 -10.089 -10.135 -0.046 -8.56 H(0) 1.252e-014 H2 6.258e-015 6.259e-015 -14.204 -14.204 0.000 28.55 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -44.672 -44.672 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 44 atm) CH4(g) -25.00 -28.03 -3.02 CH4 CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888. H2(g) -11.10 -14.20 -3.10 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779. O2(g) -41.53 -44.67 -3.14 O2 Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 3.98e-001 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+001 0.843 1.595e+000 2.452e+000 8.568e-001 H2O(g) 0.17 1.465e+000 0.694 4.815e-002 5.800e-002 9.850e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.489e-001 5.483e-001 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance pe = 1.909 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 576 Density (g/cm3) = 0.97342 Volume (L) = 1.07863 Activity of water = 0.991 Ionic strength = 4.715e-004 Mass of water (kg) = 9.989e-001 Total alkalinity (eq/kg) = 1.217e-009 Total CO2 (mol/kg) = 5.489e-001 Temperature (deg C) = 100.00 Pressure (atm) = 63.41 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.108964e+002 Total O = 5.654487e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.715e-004 4.585e-004 -3.327 -3.339 -0.012 0.00 OH- 1.352e-009 1.313e-009 -8.869 -8.882 -0.013 -6.19 H2O 5.551e+001 9.907e-001 1.744 -0.004 0.000 18.74 C(-4) 1.669e-027 CH4 1.669e-027 1.669e-027 -26.778 -26.778 0.000 32.22 C(4) 5.489e-001 CO2 5.484e-001 5.485e-001 -0.261 -0.261 0.000 21.69 HCO3- 4.715e-004 4.582e-004 -3.327 -3.339 -0.012 24.76 CO3-2 8.387e-011 7.477e-011 -10.076 -10.126 -0.050 -8.33 H(0) 2.354e-014 H2 1.177e-014 1.177e-014 -13.929 -13.929 0.000 28.54 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.238 -45.238 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 63 atm) CH4(g) -23.77 -26.78 -3.01 CH4 CO2(g) 1.67 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843. H2(g) -10.83 -13.93 -3.10 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694. O2(g) -42.09 -45.24 -3.15 O2 Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 2.94e-001 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+001 0.804 2.452e+000 3.338e+000 8.859e-001 H2O(g) 0.22 1.655e+000 0.620 5.800e-002 6.944e-002 1.144e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.632e-001 6.624e-001 ----------------------------Description of solution---------------------------- pH = 3.296 Charge balance pe = 1.857 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 636 Density (g/cm3) = 0.97657 Volume (L) = 1.08581 Activity of water = 0.989 Ionic strength = 5.210e-004 Mass of water (kg) = 9.987e-001 Total alkalinity (eq/kg) = 1.218e-009 Total CO2 (mol/kg) = 6.632e-001 Temperature (deg C) = 100.00 Pressure (atm) = 81.19 Electrical balance (eq) = -1.216e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108736e+002 Total O = 5.676155e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.210e-004 5.060e-004 -3.283 -3.296 -0.013 0.00 OH- 1.243e-009 1.205e-009 -8.906 -8.919 -0.013 -6.27 H2O 5.551e+001 9.887e-001 1.744 -0.005 0.000 18.72 C(-4) 1.121e-026 CH4 1.121e-026 1.121e-026 -25.950 -25.950 0.000 32.22 C(4) 6.632e-001 CO2 6.627e-001 6.628e-001 -0.179 -0.179 0.000 21.98 HCO3- 5.210e-004 5.056e-004 -3.283 -3.296 -0.013 24.81 CO3-2 8.593e-011 7.619e-011 -10.066 -10.118 -0.052 -8.12 H(0) 3.576e-014 H2 1.788e-014 1.788e-014 -13.748 -13.748 0.000 28.53 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.616 -45.616 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 81 atm) CH4(g) -22.96 -25.95 -2.99 CH4 CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804. H2(g) -10.65 -13.75 -3.10 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620. O2(g) -42.46 -45.62 -3.16 O2 Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 2.31e-001 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+001 0.770 3.338e+000 4.246e+000 9.083e-001 H2O(g) 0.27 1.862e+000 0.556 6.944e-002 8.254e-002 1.310e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.553e-001 7.541e-001 ----------------------------Description of solution---------------------------- pH = 3.266 Charge balance pe = 2.060 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 681 Density (g/cm3) = 0.97912 Volume (L) = 1.09145 Activity of water = 0.987 Ionic strength = 5.587e-004 Mass of water (kg) = 9.985e-001 Total alkalinity (eq/kg) = 1.218e-009 Total CO2 (mol/kg) = 7.553e-001 Temperature (deg C) = 100.00 Pressure (atm) = 97.67 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.108474e+002 Total O = 5.693194e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.587e-004 5.420e-004 -3.253 -3.266 -0.013 0.00 OH- 1.175e-009 1.139e-009 -8.930 -8.944 -0.014 -6.33 H2O 5.551e+001 9.872e-001 1.744 -0.006 0.000 18.71 C(-4) 5.146e-028 CH4 5.146e-028 5.147e-028 -27.288 -27.288 0.000 32.22 C(4) 7.553e-001 CO2 7.547e-001 7.548e-001 -0.122 -0.122 0.000 22.25 HCO3- 5.587e-004 5.416e-004 -3.253 -3.266 -0.013 24.86 CO3-2 8.777e-011 7.751e-011 -10.057 -10.111 -0.054 -7.93 H(0) 1.586e-014 H2 7.932e-015 7.933e-015 -14.101 -14.101 0.000 28.52 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -44.924 -44.924 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 98 atm) CH4(g) -24.31 -27.29 -2.98 CH4 CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770. H2(g) -11.00 -14.10 -3.10 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556. O2(g) -41.76 -44.92 -3.17 O2 Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.90e-001 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+002 0.740 4.246e+000 5.171e+000 9.249e-001 H2O(g) 0.32 2.089e+000 0.499 8.254e-002 9.733e-002 1.479e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.307e-001 8.292e-001 ----------------------------Description of solution---------------------------- pH = 3.244 Charge balance pe = 2.015 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 717 Density (g/cm3) = 0.98123 Volume (L) = 1.09595 Activity of water = 0.986 Ionic strength = 5.885e-004 Mass of water (kg) = 9.982e-001 Total alkalinity (eq/kg) = 1.219e-009 Total CO2 (mol/kg) = 8.307e-001 Temperature (deg C) = 100.00 Pressure (atm) = 113.09 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108178e+002 Total O = 5.706733e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.885e-004 5.706e-004 -3.230 -3.244 -0.013 0.00 OH- 1.130e-009 1.094e-009 -8.947 -8.961 -0.014 -6.40 H2O 5.551e+001 9.859e-001 1.744 -0.006 0.000 18.70 C(-4) 1.918e-027 CH4 1.918e-027 1.918e-027 -26.717 -26.717 0.000 32.22 C(4) 8.307e-001 CO2 8.301e-001 8.302e-001 -0.081 -0.081 0.000 22.49 HCO3- 5.885e-004 5.701e-004 -3.230 -3.244 -0.014 24.90 CO3-2 8.945e-011 7.876e-011 -10.048 -10.104 -0.055 -7.75 H(0) 2.132e-014 H2 1.066e-014 1.066e-014 -13.972 -13.972 0.000 28.52 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.193 -45.193 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 113 atm) CH4(g) -23.75 -26.72 -2.96 CH4 CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740. H2(g) -10.87 -13.97 -3.10 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499. O2(g) -42.02 -45.19 -3.17 O2 Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.61e-001 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+002 0.713 5.171e+000 6.108e+000 9.370e-001 H2O(g) 0.37 2.338e+000 0.450 9.733e-002 1.138e-001 1.649e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.940e-001 8.922e-001 ----------------------------Description of solution---------------------------- pH = 3.226 Charge balance pe = 1.887 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 747 Density (g/cm3) = 0.98304 Volume (L) = 1.09959 Activity of water = 0.985 Ionic strength = 6.132e-004 Mass of water (kg) = 9.979e-001 Total alkalinity (eq/kg) = 1.220e-009 Total CO2 (mol/kg) = 8.940e-001 Temperature (deg C) = 100.00 Pressure (atm) = 127.80 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.107848e+002 Total O = 5.717674e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.132e-004 5.942e-004 -3.212 -3.226 -0.014 0.00 OH- 1.098e-009 1.062e-009 -8.959 -8.974 -0.014 -6.46 H2O 5.551e+001 9.848e-001 1.744 -0.007 0.000 18.68 C(-4) 2.979e-026 CH4 2.979e-026 2.979e-026 -25.526 -25.526 0.000 32.22 C(4) 8.940e-001 CO2 8.934e-001 8.935e-001 -0.049 -0.049 0.000 22.72 HCO3- 6.132e-004 5.936e-004 -3.212 -3.226 -0.014 24.94 CO3-2 9.104e-011 7.996e-011 -10.041 -10.097 -0.056 -7.59 H(0) 4.120e-014 H2 2.060e-014 2.060e-014 -13.686 -13.686 0.000 28.51 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.777 -45.777 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 128 atm) CH4(g) -22.58 -25.53 -2.95 CH4 CO2(g) 1.86 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713. H2(g) -10.59 -13.69 -3.10 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450. O2(g) -42.60 -45.78 -3.18 O2 Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.39e-001 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+002 0.688 6.108e+000 7.053e+000 9.456e-001 H2O(g) 0.42 2.611e+000 0.406 1.138e-001 1.320e-001 1.818e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.488e-001 9.465e-001 ----------------------------Description of solution---------------------------- pH = 3.212 Charge balance pe = 1.838 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 773 Density (g/cm3) = 0.98462 Volume (L) = 1.10262 Activity of water = 0.984 Ionic strength = 6.344e-004 Mass of water (kg) = 9.976e-001 Total alkalinity (eq/kg) = 1.220e-009 Total CO2 (mol/kg) = 9.488e-001 Temperature (deg C) = 100.00 Pressure (atm) = 142.14 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.107484e+002 Total O = 5.726730e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.344e-004 6.144e-004 -3.198 -3.212 -0.014 0.00 OH- 1.074e-009 1.039e-009 -8.969 -8.983 -0.015 -6.51 H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.67 C(-4) 9.902e-026 CH4 9.902e-026 9.903e-026 -25.004 -25.004 0.000 32.22 C(4) 9.488e-001 CO2 9.482e-001 9.483e-001 -0.023 -0.023 0.000 22.94 HCO3- 6.344e-004 6.139e-004 -3.198 -3.212 -0.014 24.99 CO3-2 9.257e-011 8.114e-011 -10.034 -10.091 -0.057 -7.43 H(0) 5.434e-014 H2 2.717e-014 2.717e-014 -13.566 -13.566 0.000 28.50 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -46.029 -46.029 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 142 atm) CH4(g) -22.07 -25.00 -2.94 CH4 CO2(g) 1.88 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688. H2(g) -10.47 -13.57 -3.10 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406. O2(g) -42.84 -46.03 -3.19 O2 Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.23e-001 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+002 0.665 7.053e+000 8.005e+000 9.515e-001 H2O(g) 0.46 2.913e+000 0.367 1.320e-001 1.518e-001 1.983e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.978e-001 9.951e-001 ----------------------------Description of solution---------------------------- pH = 3.199 Charge balance pe = 1.906 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 796 Density (g/cm3) = 0.98607 Volume (L) = 1.10522 Activity of water = 0.983 Ionic strength = 6.534e-004 Mass of water (kg) = 9.973e-001 Total alkalinity (eq/kg) = 1.221e-009 Total CO2 (mol/kg) = 9.978e-001 Temperature (deg C) = 100.00 Pressure (atm) = 156.52 Electrical balance (eq) = -1.217e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.107088e+002 Total O = 5.734457e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.534e-004 6.326e-004 -3.185 -3.199 -0.014 0.00 OH- 1.056e-009 1.020e-009 -8.977 -8.991 -0.015 -6.57 H2O 5.551e+001 9.830e-001 1.744 -0.007 0.000 18.66 C(-4) 3.722e-026 CH4 3.722e-026 3.722e-026 -25.429 -25.429 0.000 32.22 C(4) 9.978e-001 CO2 9.972e-001 9.973e-001 -0.001 -0.001 0.000 23.16 HCO3- 6.534e-004 6.320e-004 -3.185 -3.199 -0.014 25.03 CO3-2 9.409e-011 8.234e-011 -10.026 -10.084 -0.058 -7.28 H(0) 4.165e-014 H2 2.083e-014 2.083e-014 -13.681 -13.681 0.000 28.50 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.810 -45.810 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 157 atm) CH4(g) -22.50 -25.43 -2.92 CH4 CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 153.6 atm, phi 0.665. H2(g) -10.58 -13.68 -3.10 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367. O2(g) -42.61 -45.81 -3.20 O2 Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 1.09e-001 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+002 0.644 8.005e+000 8.960e+000 9.551e-001 H2O(g) 0.51 3.250e+000 0.331 1.518e-001 1.732e-001 2.140e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.043e+000 1.040e+000 ----------------------------Description of solution---------------------------- pH = 3.187 Charge balance pe = 1.818 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 817 Density (g/cm3) = 0.98743 Volume (L) = 1.10753 Activity of water = 0.982 Ionic strength = 6.712e-004 Mass of water (kg) = 9.969e-001 Total alkalinity (eq/kg) = 1.222e-009 Total CO2 (mol/kg) = 1.043e+000 Temperature (deg C) = 100.00 Pressure (atm) = 171.35 Electrical balance (eq) = -1.218e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.106660e+002 Total O = 5.741290e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.712e-004 6.495e-004 -3.173 -3.187 -0.014 0.00 OH- 1.041e-009 1.005e-009 -8.983 -8.998 -0.015 -6.63 H2O 5.551e+001 9.823e-001 1.744 -0.008 0.000 18.64 C(-4) 2.372e-025 CH4 2.372e-025 2.372e-025 -24.625 -24.625 0.000 32.22 C(4) 1.043e+000 CO2 1.043e+000 1.043e+000 0.018 0.018 0.000 23.39 HCO3- 6.712e-004 6.489e-004 -3.173 -3.188 -0.015 25.07 CO3-2 9.566e-011 8.358e-011 -10.019 -10.078 -0.059 -7.12 H(0) 6.487e-014 H2 3.243e-014 3.244e-014 -13.489 -13.489 0.000 28.49 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -46.206 -46.206 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 171 atm) CH4(g) -21.71 -24.62 -2.91 CH4 CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644. H2(g) -10.39 -13.49 -3.10 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331. O2(g) -43.00 -46.21 -3.20 O2 Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 9.89e-002 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+002 0.623 8.960e+000 9.917e+000 9.571e-001 H2O(g) 0.56 3.628e+000 0.300 1.732e-001 1.961e-001 2.288e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.087e+000 1.083e+000 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance pe = 2.005 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 838 Density (g/cm3) = 0.98876 Volume (L) = 1.10966 Activity of water = 0.982 Ionic strength = 6.884e-004 Mass of water (kg) = 9.965e-001 Total alkalinity (eq/kg) = 1.222e-009 Total CO2 (mol/kg) = 1.087e+000 Temperature (deg C) = 100.00 Pressure (atm) = 187.08 Electrical balance (eq) = -1.218e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.106202e+002 Total O = 5.747576e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.884e-004 6.659e-004 -3.162 -3.177 -0.014 0.00 OH- 1.028e-009 9.930e-010 -8.988 -9.003 -0.015 -6.69 H2O 5.551e+001 9.815e-001 1.744 -0.008 0.000 18.63 C(-4) 9.500e-027 CH4 9.500e-027 9.501e-027 -26.022 -26.022 0.000 32.22 C(4) 1.087e+000 CO2 1.086e+000 1.086e+000 0.036 0.036 0.000 23.63 HCO3- 6.884e-004 6.653e-004 -3.162 -3.177 -0.015 25.11 CO3-2 9.733e-011 8.491e-011 -10.012 -10.071 -0.059 -6.95 H(0) 2.845e-014 H2 1.423e-014 1.423e-014 -13.847 -13.847 0.000 28.48 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.503 -45.503 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 187 atm) CH4(g) -23.12 -26.02 -2.90 CH4 CO2(g) 1.93 0.04 -1.89 CO2 Pressure 183.5 atm, phi 0.623. H2(g) -10.75 -13.85 -3.10 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300. O2(g) -42.29 -45.50 -3.21 O2 Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 9.01e-002 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+002 0.602 9.917e+000 1.087e+001 9.578e-001 H2O(g) 0.61 4.055e+000 0.271 1.961e-001 2.203e-001 2.422e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.130e+000 1.125e+000 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance pe = 1.964 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 859 Density (g/cm3) = 0.99010 Volume (L) = 1.11168 Activity of water = 0.981 Ionic strength = 7.056e-004 Mass of water (kg) = 9.960e-001 Total alkalinity (eq/kg) = 1.224e-009 Total CO2 (mol/kg) = 1.130e+000 Temperature (deg C) = 100.00 Pressure (atm) = 204.19 Electrical balance (eq) = -1.219e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105718e+002 Total O = 5.753594e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.056e-004 6.824e-004 -3.151 -3.166 -0.015 0.00 OH- 1.018e-009 9.825e-010 -8.992 -9.008 -0.015 -6.76 H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.61 C(-4) 2.496e-026 CH4 2.496e-026 2.497e-026 -25.603 -25.603 0.000 32.22 C(4) 1.130e+000 CO2 1.129e+000 1.129e+000 0.053 0.053 0.000 23.88 HCO3- 7.056e-004 6.817e-004 -3.151 -3.166 -0.015 25.16 CO3-2 9.914e-011 8.636e-011 -10.004 -10.064 -0.060 -6.77 H(0) 3.551e-014 H2 1.776e-014 1.776e-014 -13.751 -13.751 0.000 28.48 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.709 -45.709 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 204 atm) CH4(g) -22.72 -25.60 -2.88 CH4 CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602. H2(g) -10.65 -13.75 -3.10 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271. O2(g) -42.49 -45.71 -3.22 O2 Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 8.28e-002 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+002 0.582 1.087e+001 1.183e+001 9.574e-001 H2O(g) 0.66 4.541e+000 0.244 2.203e-001 2.457e-001 2.540e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.173e+000 1.168e+000 ----------------------------Description of solution---------------------------- pH = 3.155 Charge balance pe = 1.953 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 880 Density (g/cm3) = 0.99148 Volume (L) = 1.11367 Activity of water = 0.980 Ionic strength = 7.234e-004 Mass of water (kg) = 9.956e-001 Total alkalinity (eq/kg) = 1.231e-009 Total CO2 (mol/kg) = 1.173e+000 Temperature (deg C) = 100.00 Pressure (atm) = 223.21 Electrical balance (eq) = -1.225e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105210e+002 Total O = 5.759571e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.234e-004 6.994e-004 -3.141 -3.155 -0.015 0.00 OH- 1.009e-009 9.735e-010 -8.996 -9.012 -0.015 -6.83 H2O 5.551e+001 9.800e-001 1.744 -0.009 0.000 18.60 C(-4) 3.727e-026 CH4 3.727e-026 3.728e-026 -25.429 -25.429 0.000 32.22 C(4) 1.173e+000 CO2 1.172e+000 1.172e+000 0.069 0.069 0.000 24.16 HCO3- 7.234e-004 6.986e-004 -3.141 -3.156 -0.015 25.21 CO3-2 1.012e-010 8.800e-011 -9.995 -10.056 -0.061 -6.57 H(0) 3.844e-014 H2 1.922e-014 1.922e-014 -13.716 -13.716 0.000 28.47 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.793 -45.793 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 223 atm) CH4(g) -22.56 -25.43 -2.87 CH4 CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582. H2(g) -10.62 -13.72 -3.10 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244. O2(g) -42.56 -45.79 -3.23 O2 Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.66e-002 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+002 0.562 1.183e+001 1.279e+001 9.562e-001 H2O(g) 0.71 5.098e+000 0.220 2.457e-001 2.721e-001 2.636e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.217e+000 1.211e+000 ----------------------------Description of solution---------------------------- pH = 3.144 Charge balance pe = 1.922 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 903 Density (g/cm3) = 0.99292 Volume (L) = 1.11568 Activity of water = 0.979 Ionic strength = 7.423e-004 Mass of water (kg) = 9.951e-001 Total alkalinity (eq/kg) = 1.232e-009 Total CO2 (mol/kg) = 1.217e+000 Temperature (deg C) = 100.00 Pressure (atm) = 244.71 Electrical balance (eq) = -1.226e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.104682e+002 Total O = 5.765697e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.423e-004 7.174e-004 -3.129 -3.144 -0.015 0.00 OH- 1.001e-009 9.659e-010 -8.999 -9.015 -0.016 -6.91 H2O 5.551e+001 9.793e-001 1.744 -0.009 0.000 18.58 C(-4) 8.224e-026 CH4 8.224e-026 8.225e-026 -25.085 -25.085 0.000 32.22 C(4) 1.217e+000 CO2 1.217e+000 1.217e+000 0.085 0.085 0.000 24.47 HCO3- 7.423e-004 7.166e-004 -3.129 -3.145 -0.015 25.26 CO3-2 1.035e-010 8.986e-011 -9.985 -10.046 -0.061 -6.36 H(0) 4.582e-014 H2 2.291e-014 2.291e-014 -13.640 -13.640 0.000 28.46 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.962 -45.962 0.000 33.14 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 245 atm) CH4(g) -22.24 -25.08 -2.85 CH4 CO2(g) 1.96 0.09 -1.87 CO2 Pressure 239.6 atm, phi 0.562. H2(g) -10.54 -13.64 -3.10 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220. O2(g) -42.72 -45.96 -3.24 O2 Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 7.12e-002 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+002 0.543 1.279e+001 1.374e+001 9.543e-001 H2O(g) 0.76 5.738e+000 0.198 2.721e-001 2.992e-001 2.708e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.264e+000 1.257e+000 ----------------------------Description of solution---------------------------- pH = 3.133 Charge balance pe = 2.034 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 928 Density (g/cm3) = 0.99446 Volume (L) = 1.11774 Activity of water = 0.978 Ionic strength = 7.627e-004 Mass of water (kg) = 9.946e-001 Total alkalinity (eq/kg) = 1.233e-009 Total CO2 (mol/kg) = 1.264e+000 Temperature (deg C) = 100.00 Pressure (atm) = 269.32 Electrical balance (eq) = -1.226e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 42 Total H = 1.104141e+002 Total O = 5.772131e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.627e-004 7.368e-004 -3.118 -3.133 -0.015 0.00 OH- 9.952e-010 9.598e-010 -9.002 -9.018 -0.016 -7.00 H2O 5.551e+001 9.785e-001 1.744 -0.009 0.000 18.56 C(-4) 1.298e-026 CH4 1.298e-026 1.298e-026 -25.887 -25.887 0.000 32.22 C(4) 1.264e+000 CO2 1.263e+000 1.263e+000 0.101 0.102 0.000 24.82 HCO3- 7.627e-004 7.360e-004 -3.118 -3.133 -0.015 25.33 CO3-2 1.061e-010 9.203e-011 -9.974 -10.036 -0.062 -6.11 H(0) 2.818e-014 H2 1.409e-014 1.409e-014 -13.851 -13.851 0.000 28.45 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.559 -45.559 0.000 33.07 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 269 atm) CH4(g) -23.06 -25.89 -2.83 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543. H2(g) -10.75 -13.85 -3.10 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198. O2(g) -42.30 -45.56 -3.26 O2 Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.66e-002 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+002 0.524 1.374e+001 1.469e+001 9.519e-001 H2O(g) 0.81 6.476e+000 0.179 2.992e-001 3.267e-001 2.751e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.313e+000 1.305e+000 ----------------------------Description of solution---------------------------- pH = 3.120 Charge balance pe = 2.103 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 955 Density (g/cm3) = 0.99611 Volume (L) = 1.11989 Activity of water = 0.978 Ionic strength = 7.850e-004 Mass of water (kg) = 9.941e-001 Total alkalinity (eq/kg) = 1.234e-009 Total CO2 (mol/kg) = 1.313e+000 Temperature (deg C) = 100.00 Pressure (atm) = 297.77 Electrical balance (eq) = -1.227e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 75 Total H = 1.103591e+002 Total O = 5.778999e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.850e-004 7.580e-004 -3.105 -3.120 -0.015 0.00 OH- 9.909e-010 9.552e-010 -9.004 -9.020 -0.016 -7.10 H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.54 C(-4) 4.623e-027 CH4 4.623e-027 4.624e-027 -26.335 -26.335 0.000 32.22 C(4) 1.313e+000 CO2 1.312e+000 1.312e+000 0.118 0.118 0.000 25.21 HCO3- 7.850e-004 7.572e-004 -3.105 -3.121 -0.016 25.40 CO3-2 1.092e-010 9.456e-011 -9.962 -10.024 -0.063 -5.83 H(0) 2.119e-014 H2 1.060e-014 1.060e-014 -13.975 -13.975 0.000 28.44 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -45.333 -45.333 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 298 atm) CH4(g) -23.53 -26.34 -2.81 CH4 CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524. H2(g) -10.87 -13.97 -3.10 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179. O2(g) -42.06 -45.33 -3.27 O2 Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 6.25e-002 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+002 0.507 1.469e+001 1.564e+001 9.492e-001 H2O(g) 0.86 7.327e+000 0.161 3.267e-001 3.543e-001 2.760e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.365e+000 1.356e+000 ----------------------------Description of solution---------------------------- pH = 3.107 Charge balance pe = 10.664 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 984 Density (g/cm3) = 0.99788 Volume (L) = 1.12213 Activity of water = 0.977 Ionic strength = 8.098e-004 Mass of water (kg) = 9.936e-001 Total alkalinity (eq/kg) = 1.235e-009 Total CO2 (mol/kg) = 1.365e+000 Temperature (deg C) = 100.00 Pressure (atm) = 330.87 Electrical balance (eq) = -1.227e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 95 Total H = 1.103039e+002 Total O = 5.786398e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.098e-004 7.816e-004 -3.092 -3.107 -0.015 0.00 OH- 9.885e-010 9.524e-010 -9.005 -9.021 -0.016 -7.22 H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.51 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.720 -94.720 0.000 32.22 C(4) 1.365e+000 CO2 1.364e+000 1.364e+000 0.135 0.135 0.000 25.66 HCO3- 8.098e-004 7.807e-004 -3.092 -3.108 -0.016 25.48 CO3-2 1.129e-010 9.755e-011 -9.947 -10.011 -0.063 -5.51 H(0) 1.647e-031 H2 8.236e-032 8.237e-032 -31.084 -31.084 0.000 28.43 O(0) 1.451e-011 O2 7.256e-012 7.257e-012 -11.139 -11.139 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 331 atm) CH4(g) -91.94 -94.72 -2.78 CH4 CO2(g) 1.98 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507. H2(g) -27.98 -31.08 -3.10 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161. O2(g) -7.85 -11.14 -3.29 O2 Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.89e-002 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+002 0.490 1.564e+001 1.659e+001 9.464e-001 H2O(g) 0.92 8.310e+000 0.145 3.543e-001 3.816e-001 2.732e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.419e+000 1.410e+000 ----------------------------Description of solution---------------------------- pH = 3.093 Charge balance pe = 10.678 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1018 Density (g/cm3) = 0.99979 Volume (L) = 1.12448 Activity of water = 0.976 Ionic strength = 8.376e-004 Mass of water (kg) = 9.931e-001 Total alkalinity (eq/kg) = 1.235e-009 Total CO2 (mol/kg) = 1.419e+000 Temperature (deg C) = 100.00 Pressure (atm) = 369.58 Electrical balance (eq) = -1.227e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 87 Total H = 1.102492e+002 Total O = 5.794382e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.376e-004 8.081e-004 -3.077 -3.093 -0.016 0.00 OH- 9.885e-010 9.519e-010 -9.005 -9.021 -0.016 -7.35 H2O 5.551e+001 9.759e-001 1.744 -0.011 0.000 18.48 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.720 -94.720 0.000 32.22 C(4) 1.419e+000 CO2 1.419e+000 1.419e+000 0.152 0.152 0.000 26.18 HCO3- 8.376e-004 8.071e-004 -3.077 -3.093 -0.016 25.58 CO3-2 1.173e-010 1.011e-010 -9.931 -9.995 -0.064 -5.14 H(0) 1.592e-031 H2 7.962e-032 7.964e-032 -31.099 -31.099 0.000 28.41 O(0) 1.451e-011 O2 7.254e-012 7.255e-012 -11.139 -11.139 0.000 32.80 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 370 atm) CH4(g) -91.97 -94.72 -2.75 CH4 CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490. H2(g) -28.00 -31.10 -3.10 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145. O2(g) -7.83 -11.14 -3.31 O2 Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.57e-002 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+002 0.476 1.659e+001 1.753e+001 9.439e-001 H2O(g) 0.98 9.442e+000 0.131 3.816e-001 4.082e-001 2.662e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.477e+000 1.466e+000 ----------------------------Description of solution---------------------------- pH = 3.077 Charge balance pe = 10.693 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1056 Density (g/cm3) = 1.00185 Volume (L) = 1.12690 Activity of water = 0.975 Ionic strength = 8.691e-004 Mass of water (kg) = 9.926e-001 Total alkalinity (eq/kg) = 1.236e-009 Total CO2 (mol/kg) = 1.477e+000 Temperature (deg C) = 100.00 Pressure (atm) = 415.02 Electrical balance (eq) = -1.227e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 95 Total H = 1.101960e+002 Total O = 5.802948e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.691e-004 8.381e-004 -3.061 -3.077 -0.016 0.00 OH- 9.914e-010 9.542e-010 -9.004 -9.020 -0.017 -7.50 H2O 5.551e+001 9.749e-001 1.744 -0.011 0.000 18.44 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.722 -94.722 0.000 32.22 C(4) 1.477e+000 CO2 1.476e+000 1.476e+000 0.169 0.169 0.000 26.77 HCO3- 8.691e-004 8.371e-004 -3.061 -3.077 -0.016 25.68 CO3-2 1.225e-010 1.054e-010 -9.912 -9.977 -0.065 -4.72 H(0) 1.530e-031 H2 7.652e-032 7.654e-032 -31.116 -31.116 0.000 28.39 O(0) 1.451e-011 O2 7.255e-012 7.257e-012 -11.139 -11.139 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 415 atm) CH4(g) -92.01 -94.72 -2.71 CH4 CO2(g) 1.99 0.17 -1.82 CO2 Pressure 405.6 atm, phi 0.476. H2(g) -28.02 -31.12 -3.10 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131. O2(g) -7.81 -11.14 -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+000 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+000 liters Molar volume: 5.29e-002 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+002 0.465 1.753e+001 1.848e+001 9.419e-001 H2O(g) 1.03 1.075e+001 0.119 4.082e-001 4.337e-001 2.547e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.536e+000 1.524e+000 ----------------------------Description of solution---------------------------- pH = 3.059 Charge balance pe = 10.710 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1099 Density (g/cm3) = 1.00407 Volume (L) = 1.12934 Activity of water = 0.974 Ionic strength = 9.052e-004 Mass of water (kg) = 9.922e-001 Total alkalinity (eq/kg) = 1.237e-009 Total CO2 (mol/kg) = 1.536e+000 Temperature (deg C) = 100.00 Pressure (atm) = 468.56 Electrical balance (eq) = -1.227e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.101451e+002 Total O = 5.812017e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.052e-004 8.724e-004 -3.043 -3.059 -0.016 0.00 OH- 9.982e-010 9.601e-010 -9.001 -9.018 -0.017 -7.67 H2O 5.551e+001 9.739e-001 1.744 -0.011 0.000 18.40 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.726 -94.726 0.000 32.22 C(4) 1.536e+000 CO2 1.535e+000 1.535e+000 0.186 0.186 0.000 27.44 HCO3- 9.052e-004 8.713e-004 -3.043 -3.060 -0.017 25.81 CO3-2 1.288e-010 1.105e-010 -9.890 -9.957 -0.066 -4.24 H(0) 1.461e-031 H2 7.305e-032 7.306e-032 -31.136 -31.136 0.000 28.38 O(0) 1.451e-011 O2 7.257e-012 7.259e-012 -11.139 -11.139 0.000 32.55 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 469 atm) CH4(g) -92.06 -94.73 -2.67 CH4 CO2(g) 2.00 0.19 -1.81 CO2 Pressure 457.8 atm, phi 0.465. H2(g) -28.04 -31.14 -3.10 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119. O2(g) -7.78 -11.14 -3.36 O2 Reaction step 22. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 5.03e-002 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+002 0.456 1.848e+001 1.942e+001 9.412e-001 H2O(g) 1.09 1.224e+001 0.108 4.337e-001 4.575e-001 2.382e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.596e+000 1.583e+000 ----------------------------Description of solution---------------------------- pH = 3.040 Charge balance pe = 10.729 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1150 Density (g/cm3) = 1.00643 Volume (L) = 1.13169 Activity of water = 0.973 Ionic strength = 9.468e-004 Mass of water (kg) = 9.917e-001 Total alkalinity (eq/kg) = 1.237e-009 Total CO2 (mol/kg) = 1.596e+000 Temperature (deg C) = 100.00 Pressure (atm) = 531.88 Electrical balance (eq) = -1.227e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.100974e+002 Total O = 5.821394e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.468e-004 9.119e-004 -3.024 -3.040 -0.016 0.00 OH- 1.010e-009 9.708e-010 -8.996 -9.013 -0.017 -7.86 H2O 5.551e+001 9.729e-001 1.744 -0.012 0.000 18.35 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.733 -94.733 0.000 32.22 C(4) 1.596e+000 CO2 1.595e+000 1.595e+000 0.203 0.203 0.000 28.20 HCO3- 9.468e-004 9.107e-004 -3.024 -3.041 -0.017 25.95 CO3-2 1.364e-010 1.168e-010 -9.865 -9.933 -0.067 -3.69 H(0) 1.383e-031 H2 6.917e-032 6.919e-032 -31.160 -31.160 0.000 28.35 O(0) 1.451e-011 O2 7.257e-012 7.259e-012 -11.139 -11.139 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 532 atm) CH4(g) -92.11 -94.73 -2.62 CH4 CO2(g) 2.00 0.20 -1.79 CO2 Pressure 519.6 atm, phi 0.456. H2(g) -28.06 -31.16 -3.10 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108. O2(g) -7.75 -11.14 -3.39 O2 Reaction step 23. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.80e-002 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+002 0.452 1.942e+001 2.036e+001 9.425e-001 H2O(g) 1.14 1.396e+001 0.099 4.575e-001 4.791e-001 2.163e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.654e+000 1.640e+000 ----------------------------Description of solution---------------------------- pH = 3.019 Charge balance pe = 10.749 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1208 Density (g/cm3) = 1.00895 Volume (L) = 1.13378 Activity of water = 0.972 Ionic strength = 9.952e-004 Mass of water (kg) = 9.914e-001 Total alkalinity (eq/kg) = 1.237e-009 Total CO2 (mol/kg) = 1.654e+000 Temperature (deg C) = 100.00 Pressure (atm) = 607.13 Electrical balance (eq) = -1.227e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.100542e+002 Total O = 5.830723e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.952e-004 9.579e-004 -3.002 -3.019 -0.017 0.00 OH- 1.028e-009 9.878e-010 -8.988 -9.005 -0.018 -8.08 H2O 5.551e+001 9.719e-001 1.744 -0.012 0.000 18.29 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.743 -94.743 0.000 32.22 C(4) 1.654e+000 CO2 1.653e+000 1.654e+000 0.218 0.218 0.000 29.06 HCO3- 9.952e-004 9.566e-004 -3.002 -3.019 -0.017 26.11 CO3-2 1.458e-010 1.245e-010 -9.836 -9.905 -0.069 -3.07 H(0) 1.297e-031 H2 6.485e-032 6.486e-032 -31.188 -31.188 0.000 28.33 O(0) 1.452e-011 O2 7.259e-012 7.261e-012 -11.139 -11.139 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 607 atm) CH4(g) -92.18 -94.74 -2.57 CH4 CO2(g) 1.99 0.22 -1.78 CO2 Pressure 593.2 atm, phi 0.452. H2(g) -28.09 -31.19 -3.10 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099. O2(g) -7.71 -11.14 -3.43 O2 Reaction step 24. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.59e-002 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+002 0.452 2.036e+001 2.131e+001 9.472e-001 H2O(g) 1.20 1.592e+001 0.091 4.791e-001 4.980e-001 1.886e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.708e+000 1.693e+000 ----------------------------Description of solution---------------------------- pH = 2.995 Charge balance pe = 10.772 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1277 Density (g/cm3) = 1.01163 Volume (L) = 1.13530 Activity of water = 0.971 Ionic strength = 1.052e-003 Mass of water (kg) = 9.910e-001 Total alkalinity (eq/kg) = 1.238e-009 Total CO2 (mol/kg) = 1.708e+000 Temperature (deg C) = 100.00 Pressure (atm) = 697.15 Electrical balance (eq) = -1.226e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.100164e+002 Total O = 5.839405e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.052e-003 1.012e-003 -2.978 -2.995 -0.017 0.00 OH- 1.056e-009 1.013e-009 -8.976 -8.994 -0.018 -8.33 H2O 5.551e+001 9.709e-001 1.744 -0.013 0.000 18.22 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.758 -94.758 0.000 32.22 C(4) 1.708e+000 CO2 1.707e+000 1.708e+000 0.232 0.232 0.000 30.05 HCO3- 1.052e-003 1.011e-003 -2.978 -2.995 -0.018 26.30 CO3-2 1.575e-010 1.340e-010 -9.803 -9.873 -0.070 -2.36 H(0) 1.201e-031 H2 6.006e-032 6.007e-032 -31.221 -31.221 0.000 28.30 O(0) 1.453e-011 O2 7.263e-012 7.265e-012 -11.139 -11.139 0.000 32.03 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 697 atm) CH4(g) -92.26 -94.76 -2.50 CH4 CO2(g) 1.99 0.23 -1.76 CO2 Pressure 681.2 atm, phi 0.452. H2(g) -28.12 -31.22 -3.10 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091. O2(g) -7.66 -11.14 -3.47 O2 Reaction step 25. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.39e-002 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+002 0.460 2.131e+001 2.226e+001 9.569e-001 H2O(g) 1.26 1.817e+001 0.085 4.980e-001 5.134e-001 1.541e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.752e+000 1.736e+000 ----------------------------Description of solution---------------------------- pH = 2.968 Charge balance pe = 10.797 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1359 Density (g/cm3) = 1.01447 Volume (L) = 1.13580 Activity of water = 0.970 Ionic strength = 1.121e-003 Mass of water (kg) = 9.907e-001 Total alkalinity (eq/kg) = 1.237e-009 Total CO2 (mol/kg) = 1.752e+000 Temperature (deg C) = 100.00 Pressure (atm) = 805.91 Electrical balance (eq) = -1.226e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.099856e+002 Total O = 5.846487e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.121e-003 1.077e-003 -2.950 -2.968 -0.017 0.00 OH- 1.096e-009 1.051e-009 -8.960 -8.978 -0.018 -8.61 H2O 5.551e+001 9.702e-001 1.744 -0.013 0.000 18.15 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.778 -94.778 0.000 32.22 C(4) 1.752e+000 CO2 1.751e+000 1.752e+000 0.243 0.243 0.000 31.16 HCO3- 1.121e-003 1.076e-003 -2.950 -2.968 -0.018 26.51 CO3-2 1.723e-010 1.460e-010 -9.764 -9.836 -0.072 -1.55 H(0) 1.095e-031 H2 5.477e-032 5.478e-032 -31.261 -31.261 0.000 28.27 O(0) 1.454e-011 O2 7.269e-012 7.271e-012 -11.139 -11.138 0.000 31.81 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 806 atm) CH4(g) -92.35 -94.78 -2.43 CH4 CO2(g) 1.98 0.24 -1.73 CO2 Pressure 787.7 atm, phi 0.460. H2(g) -28.16 -31.26 -3.10 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085. O2(g) -7.61 -11.14 -3.53 O2 Reaction step 26. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.21e-002 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+002 0.476 2.226e+001 2.324e+001 9.745e-001 H2O(g) 1.32 2.073e+001 0.080 5.134e-001 5.245e-001 1.114e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.778e+000 1.762e+000 ----------------------------Description of solution---------------------------- pH = 2.937 Charge balance pe = 10.826 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1460 Density (g/cm3) = 1.01752 Volume (L) = 1.13453 Activity of water = 0.970 Ionic strength = 1.205e-003 Mass of water (kg) = 9.905e-001 Total alkalinity (eq/kg) = 1.237e-009 Total CO2 (mol/kg) = 1.778e+000 Temperature (deg C) = 100.00 Pressure (atm) = 939.21 Electrical balance (eq) = -1.225e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.099633e+002 Total O = 5.850478e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.205e-003 1.157e-003 -2.919 -2.937 -0.018 0.00 OH- 1.156e-009 1.107e-009 -8.937 -8.956 -0.019 -8.93 H2O 5.551e+001 9.697e-001 1.744 -0.013 0.000 18.05 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.806 -94.806 0.000 32.22 C(4) 1.778e+000 CO2 1.777e+000 1.778e+000 0.250 0.250 0.000 32.44 HCO3- 1.205e-003 1.155e-003 -2.919 -2.937 -0.018 26.75 CO3-2 1.914e-010 1.615e-010 -9.718 -9.792 -0.074 -0.61 H(0) 9.790e-032 H2 4.895e-032 4.896e-032 -31.310 -31.310 0.000 28.23 O(0) 1.456e-011 O2 7.280e-012 7.282e-012 -11.138 -11.138 0.000 31.55 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 939 atm) CH4(g) -92.47 -94.81 -2.34 CH4 CO2(g) 1.96 0.25 -1.71 CO2 Pressure 918.5 atm, phi 0.476. H2(g) -28.21 -31.31 -3.10 H2 H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080. O2(g) -7.54 -11.14 -3.60 O2 Reaction step 27. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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+000 liters Molar volume: 4.04e-002 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+003 0.507 2.324e+001 2.424e+001 1.004e+000 H2O(g) 1.37 2.368e+001 0.077 5.245e-001 5.303e-001 5.798e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.774e+000 1.757e+000 ----------------------------Description of solution---------------------------- pH = 2.901 Charge balance pe = 10.859 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1588 Density (g/cm3) = 1.02085 Volume (L) = 1.13033 Activity of water = 0.970 Ionic strength = 1.311e-003 Mass of water (kg) = 9.904e-001 Total alkalinity (eq/kg) = 1.236e-009 Total CO2 (mol/kg) = 1.774e+000 Temperature (deg C) = 100.00 Pressure (atm) = 1106.10 Electrical balance (eq) = -1.225e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.099517e+002 Total O = 5.849044e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.311e-003 1.257e-003 -2.882 -2.901 -0.018 0.00 OH- 1.245e-009 1.191e-009 -8.905 -8.924 -0.019 -9.29 H2O 5.551e+001 9.698e-001 1.744 -0.013 0.000 17.94 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.841 -94.841 0.000 32.22 C(4) 1.774e+000 CO2 1.773e+000 1.774e+000 0.249 0.249 0.000 33.90 HCO3- 1.311e-003 1.255e-003 -2.882 -2.901 -0.019 27.03 CO3-2 2.170e-010 1.821e-010 -9.664 -9.740 -0.076 0.46 H(0) 8.523e-032 H2 4.261e-032 4.263e-032 -31.370 -31.370 0.000 28.19 O(0) 1.456e-011 O2 7.280e-012 7.283e-012 -11.138 -11.138 0.000 31.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1106 atm) CH4(g) -92.61 -94.84 -2.23 CH4 CO2(g) 1.93 0.25 -1.69 CO2 Pressure 1082.4 atm, phi 0.507. H2(g) -28.27 -31.37 -3.10 H2 H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077. O2(g) -7.46 -11.14 -3.68 O2 Reaction step 28. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+000 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: 1321.82 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+000 liters Molar volume: 3.87e-002 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+003 0.562 2.424e+001 2.530e+001 1.053e+000 H2O(g) 1.43 2.709e+001 0.076 5.303e-001 5.292e-001 -1.129e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.720e+000 1.704e+000 ----------------------------Description of solution---------------------------- pH = 2.858 Charge balance pe = 10.898 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1755 Density (g/cm3) = 1.02462 Volume (L) = 1.12136 Activity of water = 0.971 Ionic strength = 1.450e-003 Mass of water (kg) = 9.904e-001 Total alkalinity (eq/kg) = 1.236e-009 Total CO2 (mol/kg) = 1.720e+000 Temperature (deg C) = 100.00 Pressure (atm) = 1321.82 Electrical balance (eq) = -1.224e-009 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 43 Total H = 1.099540e+002 Total O = 5.838492e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.450e-003 1.388e-003 -2.839 -2.858 -0.019 0.00 OH- 1.387e-009 1.324e-009 -8.858 -8.878 -0.020 -9.71 H2O 5.551e+001 9.707e-001 1.744 -0.013 0.000 17.81 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -94.891 -94.891 0.000 32.22 C(4) 1.720e+000 CO2 1.719e+000 1.720e+000 0.235 0.235 0.000 35.61 HCO3- 1.450e-003 1.386e-003 -2.839 -2.858 -0.020 27.36 CO3-2 2.529e-010 2.109e-010 -9.597 -9.676 -0.079 1.73 H(0) 7.133e-032 H2 3.567e-032 3.568e-032 -31.448 -31.448 0.000 28.14 O(0) 1.457e-011 O2 7.286e-012 7.288e-012 -11.138 -11.137 0.000 30.92 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1322 atm) CH4(g) -92.80 -94.89 -2.10 CH4 CO2(g) 1.89 0.24 -1.66 CO2 Pressure 1294.7 atm, phi 0.562. H2(g) -28.35 -31.45 -3.10 H2 H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076. O2(g) -7.36 -11.14 -3.78 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ ------------------------------- End of Run after 0.842 Seconds. -------------------------------