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 (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 0.00 1.50 H2O O2(g) -39.19 -42.08 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), but is not in solution or other phases. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 0.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.03 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.80e+02 liters/mole P * Vm / RT: 0.99951 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00 H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 11.047 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99700 Volume (L) = 1.00299 Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.006e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 Temperature (°C) = 25.00 Pressure (atm) = 0.03 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 13 Total H = 1.110099e+02 Total O = 5.550493e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 1.140e-39 H2 5.700e-40 5.700e-40 -39.244 -39.244 0.000 28.61 O(0) 2.566e-14 O2 1.283e-14 1.283e-14 -13.892 -13.892 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 0 atm) H2(g) -36.14 -39.24 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000 O2(g) -11.00 -13.89 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 2. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 13.23 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.71e+00 liters/mole P * Vm / RT: 0.92365 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.12 1.319e+01 0.928 0.000e+00 5.839e-01 5.839e-01 H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.161e-01 4.161e-01 ----------------------------Description of solution---------------------------- pH = 3.368 Charge balance pe = 14.674 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 171 Density (g/cm³) = 1.00156 Volume (L) = 1.01670 Viscosity (mPa s) = 0.89000 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.384e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 4.161e-01 Temperature (°C) = 25.00 Pressure (atm) = 13.23 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110093e+02 Total O = 5.633688e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.384e-04 4.284e-04 -3.358 -3.368 -0.010 0.00 OH- 2.430e-11 2.372e-11 -10.614 -10.625 -0.010 -4.07 H2O 5.551e+01 9.930e-01 1.744 -0.003 0.000 18.06 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.338 -120.338 0.000 35.47 C(4) 4.161e-01 CO2 4.095e-01 4.096e-01 -0.388 -0.388 0.000 34.43 (CO2)2 3.079e-03 3.079e-03 -2.512 -2.512 0.000 68.85 HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.55 CO3-2 5.227e-11 4.755e-11 -10.282 -10.323 -0.041 -4.00 H(0) 1.149e-39 H2 5.743e-40 5.743e-40 -39.241 -39.241 0.000 28.60 O(0) 2.429e-14 O2 1.214e-14 1.214e-14 -13.916 -13.916 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 13 atm) CH4(g) -117.53 -120.34 -2.81 CH4 CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928 H2(g) -36.13 -39.24 -3.11 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878 O2(g) -11.02 -13.92 -2.90 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 3. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 25.84 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.99e-01 liters/mole P * Vm / RT: 0.84394 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.41 2.580e+01 0.862 5.839e-01 1.249e+00 6.656e-01 H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.506e-01 7.505e-01 ----------------------------Description of solution---------------------------- pH = 3.241 Charge balance pe = 14.739 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 231 Density (g/cm³) = 1.00523 Volume (L) = 1.02762 Viscosity (mPa s) = 0.88987 Activity of water = 0.987 Ionic strength (mol/kgw) = 5.902e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.506e-01 Temperature (°C) = 25.00 Pressure (atm) = 25.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.110084e+02 Total O = 5.700527e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.902e-04 5.747e-04 -3.229 -3.241 -0.012 0.00 OH- 1.828e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 H2O 5.551e+01 9.874e-01 1.744 -0.006 0.000 18.05 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.592 -119.592 0.000 35.49 C(4) 7.506e-01 CO2 7.304e-01 7.304e-01 -0.136 -0.136 0.000 34.42 (CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84 HCO3- 5.902e-04 5.742e-04 -3.229 -3.241 -0.012 24.57 CO3-2 5.381e-11 4.824e-11 -10.269 -10.317 -0.047 -3.87 H(0) 1.508e-39 H2 7.538e-40 7.539e-40 -39.123 -39.123 0.000 28.59 O(0) 1.357e-14 O2 6.786e-15 6.787e-15 -14.168 -14.168 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 26 atm) CH4(g) -116.77 -119.59 -2.82 CH4 CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862 H2(g) -36.01 -39.12 -3.11 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766 O2(g) -11.26 -14.17 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 4. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 37.31 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.00e-01 liters/mole P * Vm / RT: 0.76228 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.57 3.726e+01 0.803 1.249e+00 1.998e+00 7.486e-01 H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.002e+00 1.002e+00 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance pe = 2.399 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 267 Density (g/cm³) = 1.00802 Volume (L) = 1.03574 Viscosity (mPa s) = 0.88974 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.833e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.002e+00 Temperature (°C) = 25.00 Pressure (atm) = 37.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.110073e+02 Total O = 5.750746e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.833e-04 6.642e-04 -3.165 -3.178 -0.012 0.00 OH- 1.595e-11 1.548e-11 -10.797 -10.810 -0.013 -3.98 H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.04 C(-4) 5.646e-21 CH4 5.646e-21 5.647e-21 -20.248 -20.248 0.000 35.51 C(4) 1.002e+00 CO2 9.669e-01 9.670e-01 -0.015 -0.015 0.000 34.42 (CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83 HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.59 CO3-2 5.495e-11 4.887e-11 -10.260 -10.311 -0.051 -3.76 H(0) 9.525e-15 H2 4.763e-15 4.763e-15 -14.322 -14.322 0.000 28.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.784 -63.784 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 37 atm) CH4(g) -17.42 -20.25 -2.82 CH4 CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803 H2(g) -11.20 -14.32 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666 O2(g) -60.87 -63.78 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 5. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 47.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.54e-01 liters/mole P * Vm / RT: 0.68101 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.67 4.704e+01 0.753 1.998e+00 2.823e+00 8.252e-01 H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.177e+00 1.177e+00 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance pe = 2.323 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 290 Density (g/cm³) = 1.01002 Volume (L) = 1.04130 Viscosity (mPa s) = 0.88964 Activity of water = 0.980 Ionic strength (mol/kgw) = 7.423e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.177e+00 Temperature (°C) = 25.00 Pressure (atm) = 47.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110058e+02 Total O = 5.785627e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.423e-04 7.207e-04 -3.129 -3.142 -0.013 0.00 OH- 1.480e-11 1.435e-11 -10.830 -10.843 -0.013 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.03 C(-4) 5.128e-20 CH4 5.128e-20 5.129e-20 -19.290 -19.290 0.000 35.52 C(4) 1.177e+00 CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 34.41 (CO2)2 2.341e-02 2.341e-02 -1.631 -1.631 0.000 68.82 HCO3- 7.423e-04 7.201e-04 -3.129 -3.143 -0.013 24.61 CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.66 H(0) 1.576e-14 H2 7.881e-15 7.882e-15 -14.103 -14.103 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -64.233 -64.233 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 47 atm) CH4(g) -16.46 -19.29 -2.83 CH4 CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753 H2(g) -10.98 -14.10 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580 O2(g) -61.32 -64.23 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 6. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 54.79 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.69e-01 liters/mole P * Vm / RT: 0.60260 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.74 5.473e+01 0.713 2.823e+00 3.712e+00 8.887e-01 H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.288e+00 1.288e+00 ----------------------------Description of solution---------------------------- pH = 3.122 Charge balance pe = 2.189 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 304 Density (g/cm³) = 1.01134 Volume (L) = 1.04476 Viscosity (mPa s) = 0.88955 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.784e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.288e+00 Temperature (°C) = 25.00 Pressure (atm) = 54.79 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110039e+02 Total O = 5.807783e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.784e-04 7.553e-04 -3.109 -3.122 -0.013 0.00 OH- 1.420e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.03 C(-4) 9.496e-19 CH4 9.496e-19 9.498e-19 -18.022 -18.022 0.000 35.53 C(4) 1.288e+00 CO2 1.232e+00 1.232e+00 0.090 0.091 0.000 34.41 (CO2)2 2.784e-02 2.785e-02 -1.555 -1.555 0.000 68.82 HCO3- 7.784e-04 7.546e-04 -3.109 -3.122 -0.014 24.62 CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.59 H(0) 3.177e-14 H2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -64.850 -64.850 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 55 atm) CH4(g) -15.19 -18.02 -2.84 CH4 CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713 H2(g) -10.67 -13.80 -3.13 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507 O2(g) -61.93 -64.85 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 7. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 60.25 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.15e-01 liters/mole P * Vm / RT: 0.52914 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.78 6.018e+01 0.685 3.712e+00 4.648e+00 9.362e-01 H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.352e+00 1.352e+00 ----------------------------Description of solution---------------------------- pH = 3.111 Charge balance pe = 2.270 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 313 Density (g/cm³) = 1.01215 Volume (L) = 1.04668 Viscosity (mPa s) = 0.88949 Activity of water = 0.978 Ionic strength (mol/kgw) = 7.990e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.352e+00 Temperature (°C) = 25.00 Pressure (atm) = 60.25 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.110014e+02 Total O = 5.820425e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.990e-04 7.750e-04 -3.097 -3.111 -0.013 0.00 OH- 1.390e-11 1.346e-11 -10.857 -10.871 -0.014 -3.89 H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.02 C(-4) 2.711e-19 CH4 2.711e-19 2.712e-19 -18.567 -18.567 0.000 35.54 C(4) 1.352e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 34.40 (CO2)2 3.055e-02 3.055e-02 -1.515 -1.515 0.000 68.81 HCO3- 7.990e-04 7.742e-04 -3.097 -3.111 -0.014 24.62 CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.54 H(0) 2.285e-14 H2 1.142e-14 1.143e-14 -13.942 -13.942 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -64.570 -64.570 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 60 atm) CH4(g) -15.73 -18.57 -2.84 CH4 CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685 H2(g) -10.81 -13.94 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448 O2(g) -61.65 -64.57 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 8. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 63.57 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.78e-01 liters/mole P * Vm / RT: 0.46202 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.80 6.349e+01 0.667 4.648e+00 5.617e+00 9.684e-01 H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.384e+00 1.383e+00 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance pe = 2.328 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01257 Volume (L) = 1.04759 Viscosity (mPa s) = 0.88945 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.094e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.384e+00 Temperature (°C) = 25.00 Pressure (atm) = 63.57 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109983e+02 Total O = 5.826587e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.094e-04 7.849e-04 -3.092 -3.105 -0.013 0.00 OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.88 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 1.054e-19 CH4 1.054e-19 1.055e-19 -18.977 -18.977 0.000 35.54 C(4) 1.384e+00 CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40 (CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81 HCO3- 8.094e-04 7.841e-04 -3.092 -3.106 -0.014 24.63 CO3-2 5.715e-11 5.035e-11 -10.243 -10.298 -0.055 -3.51 H(0) 1.789e-14 H2 8.945e-15 8.947e-15 -14.048 -14.048 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -64.361 -64.361 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 64 atm) CH4(g) -16.14 -18.98 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667 H2(g) -10.92 -14.05 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401 O2(g) -61.43 -64.36 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 9. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.04 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.51e-01 liters/mole P * Vm / RT: 0.40194 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.495e+01 0.658 5.617e+00 6.605e+00 9.885e-01 H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.395e+00 1.395e+00 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance pe = 2.504 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01273 Volume (L) = 1.04788 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.132e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.395e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.04 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 40 Total H = 1.109944e+02 Total O = 5.828699e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.132e-04 7.886e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 4.274e-21 CH4 4.274e-21 4.275e-21 -20.369 -20.369 0.000 35.54 C(4) 1.395e+00 CO2 1.329e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.244e-02 3.245e-02 -1.489 -1.489 0.000 68.81 HCO3- 8.132e-04 7.878e-04 -3.090 -3.104 -0.014 24.63 CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 H(0) 8.001e-15 H2 4.001e-15 4.001e-15 -14.398 -14.398 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.663 -63.663 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -17.53 -20.37 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658 H2(g) -11.26 -14.40 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364 O2(g) -60.74 -63.66 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 10. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.20 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.31e-01 liters/mole P * Vm / RT: 0.34993 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.510e+01 0.657 6.605e+00 7.604e+00 9.990e-01 H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.396e+00 1.396e+00 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance pe = 2.558 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01275 Volume (L) = 1.04787 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.136e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.396e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.20 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 Total H = 1.109899e+02 Total O = 5.828669e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.136e-04 7.889e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 1.609e-21 CH4 1.609e-21 1.610e-21 -20.793 -20.793 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.331e+00 0.124 0.124 0.000 34.40 (CO2)2 3.249e-02 3.250e-02 -1.488 -1.488 0.000 68.81 HCO3- 8.136e-04 7.881e-04 -3.090 -3.103 -0.014 24.63 CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 H(0) 6.266e-15 H2 3.133e-15 3.134e-15 -14.504 -14.504 0.000 28.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.451 -63.451 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -17.95 -20.79 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 H2(g) -11.37 -14.50 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334 O2(g) -60.52 -63.45 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 11. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.16e-01 liters/mole P * Vm / RT: 0.30913 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.508e+01 0.657 7.604e+00 8.605e+00 1.001e+00 H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.396e+00 1.395e+00 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance pe = 14.740 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01275 Volume (L) = 1.04780 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.134e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.396e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.19 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 56 Total H = 1.109846e+02 Total O = 5.828280e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.134e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.250 -118.250 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.246e-02 3.247e-02 -1.489 -1.489 0.000 68.81 HCO3- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.63 CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 H(0) 2.709e-39 H2 1.355e-39 1.355e-39 -38.868 -38.868 0.000 28.58 O(0) 3.786e-15 O2 1.893e-15 1.893e-15 -14.723 -14.723 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -115.41 -118.25 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 H2(g) -35.73 -38.87 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306 O2(g) -11.80 -14.72 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 12. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.17 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.04e-01 liters/mole P * Vm / RT: 0.27680 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.506e+01 0.657 8.605e+00 9.606e+00 1.001e+00 H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.394e+00 1.394e+00 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance pe = 14.912 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01273 Volume (L) = 1.04770 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.130e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.394e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.17 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.109786e+02 Total O = 5.827687e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.130e-04 7.884e-04 -3.090 -3.103 -0.013 0.00 OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.630 -119.630 0.000 35.54 C(4) 1.394e+00 CO2 1.329e+00 1.329e+00 0.123 0.123 0.000 34.40 (CO2)2 3.240e-02 3.241e-02 -1.489 -1.489 0.000 68.81 HCO3- 8.130e-04 7.876e-04 -3.090 -3.104 -0.014 24.63 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 H(0) 1.224e-39 H2 6.122e-40 6.123e-40 -39.213 -39.213 0.000 28.58 O(0) 1.854e-14 O2 9.269e-15 9.271e-15 -14.033 -14.033 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -116.79 -119.63 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 H2(g) -36.08 -39.21 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281 O2(g) -11.11 -14.03 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 13. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.41e-02 liters/mole P * Vm / RT: 0.25055 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.503e+01 0.656 9.606e+00 1.061e+01 1.002e+00 H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.392e+00 1.392e+00 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance pe = 14.963 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01271 Volume (L) = 1.04756 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.125e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.392e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.109717e+02 Total O = 5.826914e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.125e-04 7.878e-04 -3.090 -3.104 -0.013 0.00 OH- 1.373e-11 1.329e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.042 -120.042 0.000 35.54 C(4) 1.392e+00 CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 34.40 (CO2)2 3.231e-02 3.232e-02 -1.491 -1.491 0.000 68.81 HCO3- 8.125e-04 7.871e-04 -3.090 -3.104 -0.014 24.63 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 H(0) 9.664e-40 H2 4.832e-40 4.833e-40 -39.316 -39.316 0.000 28.58 O(0) 2.976e-14 O2 1.488e-14 1.488e-14 -13.827 -13.827 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.20 -120.04 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656 H2(g) -36.18 -39.32 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258 O2(g) -10.90 -13.83 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 14. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.14 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.59e-02 liters/mole P * Vm / RT: 0.22881 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.500e+01 0.655 1.061e+01 1.161e+01 1.002e+00 H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.390e+00 1.389e+00 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance pe = 14.958 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01269 Volume (L) = 1.04741 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.118e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.390e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.14 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 45 Total H = 1.109639e+02 Total O = 5.826024e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.118e-04 7.872e-04 -3.091 -3.104 -0.013 0.00 OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.006 -120.006 0.000 35.54 C(4) 1.390e+00 CO2 1.325e+00 1.325e+00 0.122 0.122 0.000 34.40 (CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81 HCO3- 8.118e-04 7.864e-04 -3.091 -3.104 -0.014 24.63 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 H(0) 9.870e-40 H2 4.935e-40 4.936e-40 -39.307 -39.307 0.000 28.58 O(0) 2.853e-14 O2 1.427e-14 1.427e-14 -13.846 -13.846 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.16 -120.01 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 H2(g) -36.17 -39.31 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237 O2(g) -10.92 -13.85 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 15. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.91e-02 liters/mole P * Vm / RT: 0.21053 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.497e+01 0.655 1.161e+01 1.261e+01 1.002e+00 H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.387e+00 1.387e+00 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance pe = 14.991 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01267 Volume (L) = 1.04724 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.112e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.387e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.12 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 48 Total H = 1.109550e+02 Total O = 5.825096e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.112e-04 7.866e-04 -3.091 -3.104 -0.013 0.00 OH- 1.375e-11 1.331e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.273 -120.273 0.000 35.54 C(4) 1.387e+00 CO2 1.322e+00 1.323e+00 0.121 0.121 0.000 34.40 (CO2)2 3.210e-02 3.211e-02 -1.493 -1.493 0.000 68.81 HCO3- 8.112e-04 7.858e-04 -3.091 -3.105 -0.014 24.63 CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 H(0) 8.470e-40 H2 4.235e-40 4.236e-40 -39.373 -39.373 0.000 28.58 O(0) 3.876e-14 O2 1.938e-14 1.938e-14 -13.713 -13.713 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.43 -120.27 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 H2(g) -36.24 -39.37 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218 O2(g) -10.79 -13.71 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 16. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.33e-02 liters/mole P * Vm / RT: 0.19494 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.494e+01 0.654 1.261e+01 1.362e+01 1.002e+00 H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.386e+00 1.385e+00 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance pe = 14.960 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01265 Volume (L) = 1.04709 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.106e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.386e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.109451e+02 Total O = 5.824211e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.106e-04 7.861e-04 -3.091 -3.105 -0.013 0.00 OH- 1.376e-11 1.332e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.031 -120.031 0.000 35.54 C(4) 1.386e+00 CO2 1.321e+00 1.321e+00 0.121 0.121 0.000 34.40 (CO2)2 3.202e-02 3.203e-02 -1.495 -1.494 0.000 68.81 HCO3- 8.106e-04 7.853e-04 -3.091 -3.105 -0.014 24.63 CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 H(0) 9.736e-40 H2 4.868e-40 4.869e-40 -39.313 -39.313 0.000 28.58 O(0) 2.933e-14 O2 1.466e-14 1.467e-14 -13.834 -13.834 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.19 -120.03 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 H2(g) -36.18 -39.31 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200 O2(g) -10.91 -13.83 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 17. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 65.07 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.82e-02 liters/mole P * Vm / RT: 0.18149 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.490e+01 0.654 1.362e+01 1.462e+01 1.001e+00 H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.385e+00 1.384e+00 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance pe = 14.925 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01265 Volume (L) = 1.04695 Viscosity (mPa s) = 0.88943 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.104e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.385e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109340e+02 Total O = 5.823451e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.104e-04 7.859e-04 -3.091 -3.105 -0.013 0.00 OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.745 -119.744 0.000 35.54 C(4) 1.385e+00 CO2 1.320e+00 1.320e+00 0.121 0.121 0.000 34.40 (CO2)2 3.198e-02 3.199e-02 -1.495 -1.495 0.000 68.81 HCO3- 8.104e-04 7.851e-04 -3.091 -3.105 -0.014 24.63 CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 H(0) 1.148e-39 H2 5.742e-40 5.744e-40 -39.241 -39.241 0.000 28.58 O(0) 2.108e-14 O2 1.054e-14 1.054e-14 -13.977 -13.977 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -116.90 -119.74 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 H2(g) -36.11 -39.24 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185 O2(g) -11.05 -13.98 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 18. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 70.42 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.39e-02 liters/mole P * Vm / RT: 0.18390 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.85 7.022e+01 0.613 1.462e+01 1.561e+01 9.902e-01 H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.395e+00 1.394e+00 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance pe = 14.876 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 319 Density (g/cm³) = 1.01297 Volume (L) = 1.04694 Viscosity (mPa s) = 0.88937 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.156e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.395e+00 Temperature (°C) = 25.00 Pressure (atm) = 70.42 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 Total H = 1.109224e+02 Total O = 5.824824e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.156e-04 7.909e-04 -3.089 -3.102 -0.013 0.00 OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.86 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.338 -119.338 0.000 35.55 C(4) 1.395e+00 CO2 1.329e+00 1.329e+00 0.124 0.124 0.000 34.40 (CO2)2 3.242e-02 3.243e-02 -1.489 -1.489 0.000 68.80 HCO3- 8.156e-04 7.901e-04 -3.089 -3.102 -0.014 24.64 CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.45 H(0) 1.443e-39 H2 7.215e-40 7.216e-40 -39.142 -39.142 0.000 28.57 O(0) 1.320e-14 O2 6.601e-15 6.602e-15 -14.180 -14.180 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 70 atm) CH4(g) -116.49 -119.34 -2.85 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613 H2(g) -36.01 -39.14 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159 O2(g) -11.25 -14.18 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 19. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 80.18 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.01e-02 liters/mole P * Vm / RT: 0.19694 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.90 7.994e+01 0.552 1.561e+01 1.659e+01 9.840e-01 H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.411e+00 1.410e+00 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance pe = 14.946 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 323 Density (g/cm³) = 1.01354 Volume (L) = 1.04694 Viscosity (mPa s) = 0.88926 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.247e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.411e+00 Temperature (°C) = 25.00 Pressure (atm) = 80.18 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.109101e+02 Total O = 5.827411e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.247e-04 7.995e-04 -3.084 -3.097 -0.013 0.00 OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.82 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.859 -119.859 0.000 35.56 C(4) 1.411e+00 CO2 1.344e+00 1.344e+00 0.128 0.128 0.000 34.40 (CO2)2 3.314e-02 3.315e-02 -1.480 -1.480 0.000 68.79 HCO3- 8.247e-04 7.987e-04 -3.084 -3.098 -0.014 24.65 CO3-2 5.829e-11 5.130e-11 -10.234 -10.290 -0.056 -3.36 H(0) 1.058e-39 H2 5.289e-40 5.290e-40 -39.277 -39.277 0.000 28.57 O(0) 2.406e-14 O2 1.203e-14 1.203e-14 -13.920 -13.920 0.000 30.29 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 80 atm) CH4(g) -117.01 -119.86 -2.85 CH4 CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552 H2(g) -36.14 -39.28 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132 O2(g) -10.98 -13.92 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 20. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 94.41 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.67e-02 liters/mole P * Vm / RT: 0.21892 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.97 9.411e+01 0.485 1.659e+01 1.757e+01 9.794e-01 H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.432e+00 1.430e+00 ----------------------------Description of solution---------------------------- pH = 3.091 Charge balance pe = 14.965 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 328 Density (g/cm³) = 1.01434 Volume (L) = 1.04689 Viscosity (mPa s) = 0.88911 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.371e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.432e+00 Temperature (°C) = 25.00 Pressure (atm) = 94.41 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 49 Total H = 1.108973e+02 Total O = 5.830896e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.371e-04 8.115e-04 -3.077 -3.091 -0.014 0.00 OH- 1.367e-11 1.323e-11 -10.864 -10.878 -0.014 -3.77 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 17.99 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.965 -119.965 0.000 35.58 C(4) 1.432e+00 CO2 1.363e+00 1.363e+00 0.134 0.134 0.000 34.39 (CO2)2 3.408e-02 3.409e-02 -1.467 -1.467 0.000 68.78 HCO3- 8.371e-04 8.106e-04 -3.077 -3.091 -0.014 24.67 CO3-2 5.927e-11 5.212e-11 -10.227 -10.283 -0.056 -3.23 H(0) 9.805e-40 H2 4.902e-40 4.903e-40 -39.310 -39.310 0.000 28.56 O(0) 2.715e-14 O2 1.358e-14 1.358e-14 -13.867 -13.867 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 94 atm) CH4(g) -117.10 -119.96 -2.86 CH4 CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485 H2(g) -36.16 -39.31 -3.15 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107 O2(g) -10.92 -13.87 -2.94 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 21. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 114.16 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.37e-02 liters/mole P * Vm / RT: 0.25075 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.06 1.138e+02 0.420 1.757e+01 1.854e+01 9.746e-01 H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.457e+00 1.456e+00 ----------------------------Description of solution---------------------------- pH = 3.082 Charge balance pe = 15.021 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 334 Density (g/cm³) = 1.01543 Volume (L) = 1.04675 Viscosity (mPa s) = 0.88890 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.537e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.457e+00 Temperature (°C) = 25.00 Pressure (atm) = 114.16 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 62 Total H = 1.108839e+02 Total O = 5.835300e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.537e-04 8.273e-04 -3.069 -3.082 -0.014 0.00 OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.70 H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.347 -120.347 0.000 35.61 C(4) 1.457e+00 CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 34.38 (CO2)2 3.526e-02 3.526e-02 -1.453 -1.453 0.000 68.76 HCO3- 8.537e-04 8.264e-04 -3.069 -3.083 -0.014 24.69 CO3-2 6.065e-11 5.326e-11 -10.217 -10.274 -0.056 -3.06 H(0) 7.714e-40 H2 3.857e-40 3.858e-40 -39.414 -39.414 0.000 28.55 O(0) 4.206e-14 O2 2.103e-14 2.103e-14 -13.677 -13.677 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 114 atm) CH4(g) -117.47 -120.35 -2.87 CH4 CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420 H2(g) -36.26 -39.41 -3.16 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085 O2(g) -10.72 -13.68 -2.95 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 140.69 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.11e-02 liters/mole P * Vm / RT: 0.29360 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.15 1.402e+02 0.361 1.854e+01 1.951e+01 9.699e-01 H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.488e+00 1.486e+00 ----------------------------Description of solution---------------------------- pH = 3.072 Charge balance pe = 15.060 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 343 Density (g/cm³) = 1.01684 Volume (L) = 1.04648 Viscosity (mPa s) = 0.88865 Activity of water = 0.975 Ionic strength (mol/kgw) = 8.750e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.488e+00 Temperature (°C) = 25.00 Pressure (atm) = 140.69 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 74 Total H = 1.108703e+02 Total O = 5.840641e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.750e-04 8.477e-04 -3.058 -3.072 -0.014 0.00 OH- 1.362e-11 1.317e-11 -10.866 -10.880 -0.014 -3.61 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.96 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.580 -120.580 0.000 35.64 C(4) 1.488e+00 CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37 (CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73 HCO3- 8.750e-04 8.468e-04 -3.058 -3.072 -0.014 24.73 CO3-2 6.251e-11 5.483e-11 -10.204 -10.261 -0.057 -2.83 H(0) 6.571e-40 H2 3.285e-40 3.286e-40 -39.483 -39.483 0.000 28.54 O(0) 5.476e-14 O2 2.738e-14 2.739e-14 -13.563 -13.562 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 141 atm) CH4(g) -117.69 -120.58 -2.89 CH4 CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361 H2(g) -36.31 -39.48 -3.17 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066 O2(g) -10.60 -13.56 -2.97 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 23. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 175.50 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.86e-02 liters/mole P * Vm / RT: 0.34894 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.24 1.748e+02 0.310 1.951e+01 2.048e+01 9.651e-01 H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.523e+00 1.521e+00 ----------------------------Description of solution---------------------------- pH = 3.059 Charge balance pe = 16.076 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 353 Density (g/cm³) = 1.01866 Volume (L) = 1.04600 Viscosity (mPa s) = 0.88835 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.022e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.523e+00 Temperature (°C) = 25.00 Pressure (atm) = 175.50 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 40 (141 overall) Total H = 1.108565e+02 Total O = 5.846928e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.022e-04 8.736e-04 -3.045 -3.059 -0.014 0.00 OH- 1.361e-11 1.316e-11 -10.866 -10.881 -0.015 -3.49 H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 17.93 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.619 -128.619 0.000 35.68 C(4) 1.523e+00 CO2 1.445e+00 1.445e+00 0.160 0.160 0.000 34.35 (CO2)2 3.833e-02 3.834e-02 -1.416 -1.416 0.000 68.70 HCO3- 9.022e-04 8.727e-04 -3.045 -3.059 -0.014 24.77 CO3-2 6.500e-11 5.692e-11 -10.187 -10.245 -0.058 -2.53 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.508 -41.507 0.000 28.53 O(0) 5.684e-10 O2 2.842e-10 2.842e-10 -9.546 -9.546 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 176 atm) CH4(g) -125.71 -128.62 -2.91 CH4 CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310 H2(g) -38.32 -41.51 -3.19 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052 O2(g) -6.56 -9.55 -2.99 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 220.47 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.65e-02 liters/mole P * Vm / RT: 0.41865 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.34 2.196e+02 0.270 2.048e+01 2.144e+01 9.605e-01 H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.562e+00 1.560e+00 ----------------------------Description of solution---------------------------- pH = 3.043 Charge balance pe = 16.091 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 367 Density (g/cm³) = 1.02093 Volume (L) = 1.04525 Viscosity (mPa s) = 0.88802 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.364e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.562e+00 Temperature (°C) = 25.00 Pressure (atm) = 220.47 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 (136 overall) Total H = 1.108430e+02 Total O = 5.854161e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.364e-04 9.063e-04 -3.029 -3.043 -0.014 0.00 OH- 1.362e-11 1.316e-11 -10.866 -10.881 -0.015 -3.34 H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.630 -128.630 0.000 35.73 C(4) 1.562e+00 CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33 (CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66 HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.82 CO3-2 6.829e-11 5.967e-11 -10.166 -10.224 -0.059 -2.16 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.528 -41.528 0.000 28.51 O(0) 5.685e-10 O2 2.842e-10 2.843e-10 -9.546 -9.546 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 220 atm) CH4(g) -125.69 -128.63 -2.94 CH4 CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270 H2(g) -38.32 -41.53 -3.21 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041 O2(g) -6.54 -9.55 -3.01 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 277.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.45e-02 liters/mole P * Vm / RT: 0.50510 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.44 2.768e+02 0.238 2.144e+01 2.240e+01 9.560e-01 H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.607e+00 1.604e+00 ----------------------------Description of solution---------------------------- pH = 3.023 Charge balance pe = 16.109 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 384 Density (g/cm³) = 1.02376 Volume (L) = 1.04415 Viscosity (mPa s) = 0.88771 Activity of water = 0.973 Ionic strength (mol/kgw) = 9.794e-04 Mass of water (kg) = 9.983e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 25.00 Pressure (atm) = 277.89 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108300e+02 Total O = 5.862319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.794e-04 9.474e-04 -3.009 -3.023 -0.014 0.00 OH- 1.366e-11 1.319e-11 -10.865 -10.880 -0.015 -3.15 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.646 -128.646 0.000 35.80 C(4) 1.607e+00 CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30 (CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61 HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.89 CO3-2 7.261e-11 6.329e-11 -10.139 -10.199 -0.060 -1.70 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.555 -41.555 0.000 28.48 O(0) 5.685e-10 O2 2.843e-10 2.843e-10 -9.546 -9.546 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 278 atm) CH4(g) -125.67 -128.65 -2.98 CH4 CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238 H2(g) -38.31 -41.55 -3.24 H2 H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033 O2(g) -6.51 -9.55 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 350.70 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.27e-02 liters/mole P * Vm / RT: 0.61139 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.54 3.492e+02 0.215 2.240e+01 2.335e+01 9.518e-01 H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.655e+00 1.652e+00 ----------------------------Description of solution---------------------------- pH = 3.000 Charge balance pe = 16.130 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 405 Density (g/cm³) = 1.02723 Volume (L) = 1.04258 Viscosity (mPa s) = 0.88747 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.033e-03 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.655e+00 Temperature (°C) = 25.00 Pressure (atm) = 350.70 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 (136 overall) Total H = 1.108178e+02 Total O = 5.871355e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.033e-03 9.990e-04 -2.986 -3.000 -0.015 0.00 OH- 1.373e-11 1.325e-11 -10.862 -10.878 -0.016 -2.93 H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.668 -128.668 0.000 35.87 C(4) 1.655e+00 CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27 (CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54 HCO3- 1.033e-03 9.978e-04 -2.986 -3.001 -0.015 24.98 CO3-2 7.829e-11 6.803e-11 -10.106 -10.167 -0.061 -1.13 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.588 -41.588 0.000 28.46 O(0) 5.686e-10 O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 351 atm) CH4(g) -125.64 -128.67 -3.02 CH4 CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.2 atm, phi 0.215 H2(g) -38.31 -41.59 -3.28 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027 O2(g) -6.47 -9.55 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 442.66 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.10e-02 liters/mole P * Vm / RT: 0.74155 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.64 4.408e+02 0.199 2.335e+01 2.430e+01 9.482e-01 H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.707e+00 1.704e+00 ----------------------------Description of solution---------------------------- pH = 2.973 Charge balance pe = 16.156 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 432 Density (g/cm³) = 1.03147 Volume (L) = 1.04040 Viscosity (mPa s) = 0.88743 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.102e-03 Mass of water (kg) = 9.981e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.707e+00 Temperature (°C) = 25.00 Pressure (atm) = 442.66 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108071e+02 Total O = 5.881181e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.102e-03 1.064e-03 -2.958 -2.973 -0.015 0.00 OH- 1.385e-11 1.335e-11 -10.858 -10.874 -0.016 -2.66 H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.699 -128.699 0.000 35.96 C(4) 1.707e+00 CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23 (CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46 HCO3- 1.102e-03 1.063e-03 -2.958 -2.974 -0.016 25.08 CO3-2 8.579e-11 7.426e-11 -10.067 -10.129 -0.063 -0.45 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.630 -41.630 0.000 28.42 O(0) 5.686e-10 O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 443 atm) CH4(g) -125.61 -128.70 -3.08 CH4 CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199 H2(g) -38.31 -41.63 -3.32 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023 O2(g) -6.42 -9.55 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 28. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 558.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.95e-02 liters/mole P * Vm / RT: 0.90094 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.75 5.564e+02 0.191 2.430e+01 2.524e+01 9.455e-01 H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.762e+00 1.759e+00 ----------------------------Description of solution---------------------------- pH = 2.940 Charge balance pe = 16.186 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 466 Density (g/cm³) = 1.03663 Volume (L) = 1.03747 Viscosity (mPa s) = 0.88778 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.189e-03 Mass of water (kg) = 9.980e-01 Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.762e+00 Temperature (°C) = 25.00 Pressure (atm) = 558.75 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 (133 overall) Total H = 1.107982e+02 Total O = 5.891647e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.189e-03 1.147e-03 -2.925 -2.940 -0.016 0.00 OH- 1.403e-11 1.350e-11 -10.853 -10.870 -0.016 -2.33 H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.741 -128.741 0.000 36.07 C(4) 1.762e+00 CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18 (CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35 HCO3- 1.189e-03 1.146e-03 -2.925 -2.941 -0.016 25.21 CO3-2 9.577e-11 8.253e-11 -10.019 -10.083 -0.065 0.35 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.683 -41.683 0.000 28.38 O(0) 5.687e-10 O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 559 atm) CH4(g) -125.58 -128.74 -3.16 CH4 CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191 H2(g) -38.30 -41.68 -3.38 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019 O2(g) -6.36 -9.55 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.18e+02 liters/mole P * Vm / RT: 0.99847 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) -99.99 0.000e+00 0.191 0.000e+00 0.000e+00 0.000e+00 H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.632 Charge balance pe = 9.262 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 0 Density (g/cm³) = 0.98799 Volume (L) = 1.01207 Viscosity (mPa s) = 0.54650 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.341e-07 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.217e-09 Temperature (°C) = 50.00 Pressure (atm) = 0.12 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 Iterations = 15 Total H = 1.110033e+02 Total O = 5.550163e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83 H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23 H(0) 1.838e-35 H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59 O(0) 2.744e-15 O2 1.372e-15 1.372e-15 -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 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 17.11 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.43e+00 liters/mole P * Vm / RT: 0.92337 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.23 1.697e+01 0.928 0.000e+00 6.930e-01 6.930e-01 H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.070e-01 3.070e-01 ----------------------------Description of solution---------------------------- pH = 3.402 Charge balance pe = 12.494 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 207 Density (g/cm³) = 0.99137 Volume (L) = 1.02222 Viscosity (mPa s) = 0.54697 Activity of water = 0.995 Ionic strength (mol/kgw) = 4.059e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 3.070e-01 Temperature (°C) = 50.00 Pressure (atm) = 17.11 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.110010e+02 Total O = 5.611440e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.059e-04 3.965e-04 -3.392 -3.402 -0.010 0.00 OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83 H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -106.546 -106.546 0.000 37.34 C(4) 3.070e-01 CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64 (CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28 HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.63 CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.03 H(0) 1.787e-35 H2 8.933e-36 8.934e-36 -35.049 -35.049 0.000 28.58 O(0) 2.783e-15 O2 1.391e-15 1.391e-15 -14.857 -14.857 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 17 atm) CH4(g) -103.58 -106.55 -2.97 CH4 CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 H2(g) -31.91 -35.05 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 O2(g) -11.82 -14.86 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 32.84 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.85e-01 liters/mole P * Vm / RT: 0.84849 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.51 3.268e+01 0.864 6.930e-01 1.452e+00 7.592e-01 H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.478e-01 5.478e-01 ----------------------------Description of solution---------------------------- pH = 3.277 Charge balance pe = 2.576 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 277 Density (g/cm³) = 0.99409 Volume (L) = 1.03007 Viscosity (mPa s) = 0.54733 Activity of water = 0.991 Ionic strength (mol/kgw) = 5.432e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 5.478e-01 Temperature (°C) = 50.00 Pressure (atm) = 32.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 Total H = 1.109981e+02 Total O = 5.659456e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 C(-4) 1.084e-26 CH4 1.084e-26 1.084e-26 -25.965 -25.965 0.000 37.35 C(4) 5.478e-01 CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62 (CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25 HCO3- 5.432e-04 5.285e-04 -3.265 -3.277 -0.012 25.66 CO3-2 7.725e-11 6.921e-11 -10.112 -10.160 -0.048 -2.85 H(0) 2.140e-15 H2 1.070e-15 1.070e-15 -14.971 -14.971 0.000 28.57 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -55.030 -55.030 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 33 atm) CH4(g) -22.99 -25.96 -2.98 CH4 CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 H2(g) -11.82 -14.97 -3.15 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 O2(g) -51.98 -55.03 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 46.93 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.38e-01 liters/mole P * Vm / RT: 0.77604 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.67 4.675e+01 0.809 1.452e+00 2.272e+00 8.193e-01 H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.286e-01 7.285e-01 ----------------------------Description of solution---------------------------- pH = 3.215 Charge balance pe = 2.255 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 320 Density (g/cm³) = 0.99620 Volume (L) = 1.03584 Viscosity (mPa s) = 0.54764 Activity of water = 0.988 Ionic strength (mol/kgw) = 6.276e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.286e-01 Temperature (°C) = 50.00 Pressure (atm) = 46.93 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109943e+02 Total O = 5.695410e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00 OH- 9.490e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20 C(-4) 1.625e-23 CH4 1.625e-23 1.625e-23 -22.789 -22.789 0.000 37.36 C(4) 7.286e-01 CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61 (CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22 HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.69 CO3-2 7.902e-11 7.024e-11 -10.102 -10.153 -0.051 -2.70 H(0) 1.229e-14 H2 6.145e-15 6.146e-15 -14.211 -14.211 0.000 28.57 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -56.563 -56.563 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 47 atm) CH4(g) -19.80 -22.79 -2.99 CH4 CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 H2(g) -11.05 -14.21 -3.16 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 O2(g) -53.51 -56.56 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 59.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.17e-01 liters/mole P * Vm / RT: 0.70757 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.77 5.894e+01 0.763 2.272e+00 3.141e+00 8.697e-01 H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.589e-01 8.588e-01 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance pe = 2.294 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 348 Density (g/cm³) = 0.99780 Volume (L) = 1.03988 Viscosity (mPa s) = 0.54790 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.831e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 8.589e-01 Temperature (°C) = 50.00 Pressure (atm) = 59.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.109897e+02 Total O = 5.721235e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.831e-04 6.631e-04 -3.166 -3.178 -0.013 0.00 OH- 8.811e-11 8.541e-11 -10.055 -10.069 -0.014 -3.87 H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 C(-4) 1.791e-23 CH4 1.791e-23 1.791e-23 -22.747 -22.747 0.000 37.37 C(4) 8.589e-01 CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60 (CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19 HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.71 CO3-2 8.042e-11 7.115e-11 -10.095 -10.148 -0.053 -2.57 H(0) 1.199e-14 H2 5.996e-15 5.997e-15 -14.222 -14.222 0.000 28.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -56.554 -56.554 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 59 atm) CH4(g) -19.75 -22.75 -2.99 CH4 CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 H2(g) -11.06 -14.22 -3.16 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 O2(g) -53.49 -56.55 -3.06 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 69.44 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.46e-01 liters/mole P * Vm / RT: 0.64428 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.84 6.920e+01 0.724 3.141e+00 4.050e+00 9.089e-01 H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.501e-01 9.498e-01 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance pe = 2.084 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 367 Density (g/cm³) = 0.99898 Volume (L) = 1.04261 Viscosity (mPa s) = 0.54812 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.203e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 9.501e-01 Temperature (°C) = 50.00 Pressure (atm) = 69.44 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109839e+02 Total O = 5.739160e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.203e-04 6.987e-04 -3.142 -3.156 -0.013 0.00 OH- 8.428e-11 8.163e-11 -10.074 -10.088 -0.014 -3.88 H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18 C(-4) 1.408e-21 CH4 1.408e-21 1.408e-21 -20.851 -20.851 0.000 37.37 C(4) 9.501e-01 CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58 (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 HCO3- 7.203e-04 6.980e-04 -3.142 -3.156 -0.014 25.73 CO3-2 8.154e-11 7.191e-11 -10.089 -10.143 -0.055 -2.47 H(0) 3.459e-14 H2 1.729e-14 1.730e-14 -13.762 -13.762 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.485 -57.485 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 69 atm) CH4(g) -17.85 -20.85 -3.00 CH4 CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 H2(g) -10.59 -13.76 -3.17 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 O2(g) -54.42 -57.48 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 77.91 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.00e-01 liters/mole P * Vm / RT: 0.58695 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.89 7.763e+01 0.693 4.050e+00 4.988e+00 9.376e-01 H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.013e+00 1.012e+00 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance pe = 1.995 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 380 Density (g/cm³) = 0.99985 Volume (L) = 1.04438 Viscosity (mPa s) = 0.54830 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.455e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.013e+00 Temperature (°C) = 50.00 Pressure (atm) = 77.91 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.109769e+02 Total O = 5.751290e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.455e-04 7.228e-04 -3.128 -3.141 -0.013 0.00 OH- 8.201e-11 7.939e-11 -10.086 -10.100 -0.014 -3.89 H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17 C(-4) 1.000e-20 CH4 1.000e-20 1.000e-20 -20.000 -20.000 0.000 37.38 C(4) 1.013e+00 CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58 (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 HCO3- 7.455e-04 7.221e-04 -3.128 -3.141 -0.014 25.74 CO3-2 8.242e-11 7.255e-11 -10.084 -10.139 -0.055 -2.38 H(0) 5.526e-14 H2 2.763e-14 2.763e-14 -13.559 -13.559 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.900 -57.900 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 78 atm) CH4(g) -16.99 -20.00 -3.01 CH4 CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 H2(g) -10.39 -13.56 -3.17 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 O2(g) -54.83 -57.90 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 84.81 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.68e-01 liters/mole P * Vm / RT: 0.53598 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.93 8.450e+01 0.668 4.988e+00 5.945e+00 9.575e-01 H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.055e+00 1.055e+00 ----------------------------Description of solution---------------------------- pH = 3.131 Charge balance pe = 1.992 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 389 Density (g/cm³) = 1.00049 Volume (L) = 1.04551 Viscosity (mPa s) = 0.54845 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.627e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.055e+00 Temperature (°C) = 50.00 Pressure (atm) = 84.81 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109687e+02 Total O = 5.759384e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.627e-04 7.393e-04 -3.118 -3.131 -0.014 0.00 OH- 8.061e-11 7.801e-11 -10.094 -10.108 -0.014 -3.90 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17 C(-4) 1.303e-20 CH4 1.303e-20 1.303e-20 -19.885 -19.885 0.000 37.38 C(4) 1.055e+00 CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57 (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 HCO3- 7.627e-04 7.385e-04 -3.118 -3.132 -0.014 25.76 CO3-2 8.312e-11 7.306e-11 -10.080 -10.136 -0.056 -2.31 H(0) 5.816e-14 H2 2.908e-14 2.909e-14 -13.536 -13.536 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.951 -57.951 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 85 atm) CH4(g) -16.87 -19.89 -3.01 CH4 CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 H2(g) -10.36 -13.54 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 O2(g) -54.88 -57.95 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 90.49 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.44e-01 liters/mole P * Vm / RT: 0.49151 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.95 9.014e+01 0.648 5.945e+00 6.916e+00 9.706e-01 H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.085e+00 1.084e+00 ----------------------------Description of solution---------------------------- pH = 3.124 Charge balance pe = 2.495 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 395 Density (g/cm³) = 1.00098 Volume (L) = 1.04621 Viscosity (mPa s) = 0.54857 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.749e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.085e+00 Temperature (°C) = 50.00 Pressure (atm) = 90.49 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109591e+02 Total O = 5.764790e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.749e-04 7.509e-04 -3.111 -3.124 -0.014 0.00 OH- 7.972e-11 7.713e-11 -10.098 -10.113 -0.014 -3.90 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16 C(-4) 1.431e-24 CH4 1.431e-24 1.431e-24 -23.844 -23.844 0.000 37.38 C(4) 1.085e+00 CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56 (CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12 HCO3- 7.749e-04 7.502e-04 -3.111 -3.125 -0.014 25.77 CO3-2 8.369e-11 7.349e-11 -10.077 -10.134 -0.056 -2.26 H(0) 5.891e-15 H2 2.945e-15 2.946e-15 -14.531 -14.531 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -55.967 -55.967 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 90 atm) CH4(g) -20.83 -23.84 -3.01 CH4 CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 H2(g) -11.35 -14.53 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 O2(g) -52.89 -55.97 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 95.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.26e-01 liters/mole P * Vm / RT: 0.45350 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.98 9.494e+01 0.630 6.916e+00 7.895e+00 9.787e-01 H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.106e+00 1.105e+00 ----------------------------Description of solution---------------------------- pH = 3.119 Charge balance pe = 12.633 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 399 Density (g/cm³) = 1.00135 Volume (L) = 1.04665 Viscosity (mPa s) = 0.54867 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.840e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.106e+00 Temperature (°C) = 50.00 Pressure (atm) = 95.32 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 45 Total H = 1.109481e+02 Total O = 5.768491e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.840e-04 7.596e-04 -3.106 -3.119 -0.014 0.00 OH- 7.912e-11 7.653e-11 -10.102 -10.116 -0.014 -3.91 H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -104.901 -104.901 0.000 37.39 C(4) 1.106e+00 CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56 (CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11 HCO3- 7.840e-04 7.588e-04 -3.106 -3.120 -0.014 25.77 CO3-2 8.416e-11 7.386e-11 -10.075 -10.132 -0.057 -2.21 H(0) 3.180e-35 H2 1.590e-35 1.590e-35 -34.799 -34.799 0.000 28.54 O(0) 7.327e-16 O2 3.664e-16 3.664e-16 -15.436 -15.436 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 95 atm) CH4(g) -101.88 -104.90 -3.02 CH4 CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 H2(g) -31.62 -34.80 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 O2(g) -12.36 -15.44 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 99.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.12e-01 liters/mole P * Vm / RT: 0.42188 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.00 9.932e+01 0.615 7.895e+00 8.878e+00 9.834e-01 H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.123e+00 1.122e+00 ----------------------------Description of solution---------------------------- pH = 3.115 Charge balance pe = 12.589 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 403 Density (g/cm³) = 1.00168 Volume (L) = 1.04693 Viscosity (mPa s) = 0.54877 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.913e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.123e+00 Temperature (°C) = 50.00 Pressure (atm) = 99.75 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 Total H = 1.109356e+02 Total O = 5.771184e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.913e-04 7.666e-04 -3.102 -3.115 -0.014 0.00 OH- 7.867e-11 7.609e-11 -10.104 -10.119 -0.014 -3.91 H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -104.514 -104.514 0.000 37.39 C(4) 1.123e+00 CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55 (CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10 HCO3- 7.913e-04 7.658e-04 -3.102 -3.116 -0.014 25.78 CO3-2 8.459e-11 7.419e-11 -10.073 -10.130 -0.057 -2.16 H(0) 3.946e-35 H2 1.973e-35 1.973e-35 -34.705 -34.705 0.000 28.54 O(0) 4.714e-16 O2 2.357e-16 2.358e-16 -15.628 -15.628 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 100 atm) CH4(g) -101.49 -104.51 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 H2(g) -31.52 -34.70 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 O2(g) -12.55 -15.63 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 104.21 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.01e-01 liters/mole P * Vm / RT: 0.39658 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.02 1.037e+02 0.599 8.878e+00 9.864e+00 9.856e-01 H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.137e+00 1.136e+00 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance pe = 2.168 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 406 Density (g/cm³) = 1.00199 Volume (L) = 1.04712 Viscosity (mPa s) = 0.54886 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.979e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.137e+00 Temperature (°C) = 50.00 Pressure (atm) = 104.21 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 42 Total H = 1.109216e+02 Total O = 5.773357e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.979e-04 7.729e-04 -3.098 -3.112 -0.014 0.00 OH- 7.831e-11 7.573e-11 -10.106 -10.121 -0.015 -3.92 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15 C(-4) 7.726e-22 CH4 7.726e-22 7.728e-22 -21.112 -21.112 0.000 37.39 C(4) 1.137e+00 CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55 (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 HCO3- 7.979e-04 7.721e-04 -3.098 -3.112 -0.014 25.79 CO3-2 8.501e-11 7.453e-11 -10.071 -10.128 -0.057 -2.12 H(0) 2.780e-14 H2 1.390e-14 1.390e-14 -13.857 -13.857 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.327 -57.327 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 104 atm) CH4(g) -18.09 -21.11 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 H2(g) -10.67 -13.86 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 O2(g) -54.24 -57.33 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 109.16 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.17e-02 liters/mole P * Vm / RT: 0.37756 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.04 1.086e+02 0.583 9.864e+00 1.085e+01 9.862e-01 H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.151e+00 1.150e+00 ----------------------------Description of solution---------------------------- pH = 3.108 Charge balance pe = 2.138 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 409 Density (g/cm³) = 1.00231 Volume (L) = 1.04725 Viscosity (mPa s) = 0.54897 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.045e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.151e+00 Temperature (°C) = 50.00 Pressure (atm) = 109.16 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.109062e+02 Total O = 5.775348e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.045e-04 7.792e-04 -3.094 -3.108 -0.014 0.00 OH- 7.799e-11 7.541e-11 -10.108 -10.123 -0.015 -3.92 H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15 C(-4) 1.432e-21 CH4 1.432e-21 1.433e-21 -20.844 -20.844 0.000 37.39 C(4) 1.151e+00 CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54 (CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08 HCO3- 8.045e-04 7.784e-04 -3.094 -3.109 -0.014 25.80 CO3-2 8.549e-11 7.491e-11 -10.068 -10.125 -0.057 -2.07 H(0) 3.223e-14 H2 1.611e-14 1.612e-14 -13.793 -13.793 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.460 -57.460 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 109 atm) CH4(g) -17.82 -20.84 -3.03 CH4 CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 H2(g) -10.61 -13.79 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 O2(g) -54.37 -57.46 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 115.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.41e-02 liters/mole P * Vm / RT: 0.36486 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.06 1.145e+02 0.564 1.085e+01 1.184e+01 9.855e-01 H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.166e+00 1.165e+00 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance pe = 2.119 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 413 Density (g/cm³) = 1.00268 Volume (L) = 1.04734 Viscosity (mPa s) = 0.54909 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.118e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.166e+00 Temperature (°C) = 50.00 Pressure (atm) = 115.10 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.108892e+02 Total O = 5.777398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.118e-04 7.861e-04 -3.091 -3.104 -0.014 0.00 OH- 7.768e-11 7.510e-11 -10.110 -10.124 -0.015 -3.93 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14 C(-4) 2.169e-21 CH4 2.169e-21 2.169e-21 -20.664 -20.664 0.000 37.40 C(4) 1.166e+00 CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54 (CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07 HCO3- 8.118e-04 7.853e-04 -3.091 -3.105 -0.014 25.81 CO3-2 8.605e-11 7.536e-11 -10.065 -10.123 -0.058 -2.01 H(0) 3.549e-14 H2 1.774e-14 1.775e-14 -13.751 -13.751 0.000 28.53 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.549 -57.549 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 115 atm) CH4(g) -17.63 -20.66 -3.03 CH4 CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 H2(g) -10.56 -13.75 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 O2(g) -54.46 -57.55 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 122.58 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.76e-02 liters/mole P * Vm / RT: 0.35861 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.09 1.219e+02 0.542 1.184e+01 1.282e+01 9.840e-01 H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.182e+00 1.181e+00 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 2.015 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 417 Density (g/cm³) = 1.00313 Volume (L) = 1.04741 Viscosity (mPa s) = 0.54925 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.202e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.182e+00 Temperature (°C) = 50.00 Pressure (atm) = 122.58 Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108709e+02 Total O = 5.779678e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.202e-04 7.942e-04 -3.086 -3.100 -0.014 0.00 OH- 7.736e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93 H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14 C(-4) 1.613e-20 CH4 1.613e-20 1.613e-20 -19.792 -19.792 0.000 37.40 C(4) 1.182e+00 CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53 (CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05 HCO3- 8.202e-04 7.933e-04 -3.086 -3.101 -0.014 25.82 CO3-2 8.675e-11 7.593e-11 -10.062 -10.120 -0.058 -1.94 H(0) 5.809e-14 H2 2.905e-14 2.905e-14 -13.537 -13.537 0.000 28.53 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.984 -57.984 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 123 atm) CH4(g) -16.76 -19.79 -3.03 CH4 CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 H2(g) -10.34 -13.54 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 O2(g) -54.89 -57.98 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 132.16 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.20e-02 liters/mole P * Vm / RT: 0.35903 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.819e-01 H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.201e+00 1.199e+00 ----------------------------Description of solution---------------------------- pH = 3.095 Charge balance pe = 1.945 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 422 Density (g/cm³) = 1.00368 Volume (L) = 1.04745 Viscosity (mPa s) = 0.54946 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.302e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 50.00 Pressure (atm) = 132.16 Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108512e+02 Total O = 5.782314e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.302e-04 8.037e-04 -3.081 -3.095 -0.014 0.00 OH- 7.705e-11 7.447e-11 -10.113 -10.128 -0.015 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13 C(-4) 6.483e-20 CH4 6.483e-20 6.484e-20 -19.188 -19.188 0.000 37.41 C(4) 1.201e+00 CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 HCO3- 8.302e-04 8.029e-04 -3.081 -3.095 -0.015 25.84 CO3-2 8.766e-11 7.667e-11 -10.057 -10.115 -0.058 -1.85 H(0) 8.139e-14 H2 4.070e-14 4.070e-14 -13.390 -13.390 0.000 28.53 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.285 -58.285 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 132 atm) CH4(g) -16.15 -19.19 -3.04 CH4 CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 H2(g) -10.19 -13.39 -3.20 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 O2(g) -55.19 -58.29 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 144.52 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.72e-02 liters/mole P * Vm / RT: 0.36646 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.16 1.436e+02 0.488 1.380e+01 1.478e+01 9.793e-01 H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.221e+00 1.219e+00 ----------------------------Description of solution---------------------------- pH = 3.089 Charge balance pe = 1.987 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 428 Density (g/cm³) = 1.00438 Volume (L) = 1.04744 Viscosity (mPa s) = 0.54972 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.423e-04 Mass of water (kg) = 9.983e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.221e+00 Temperature (°C) = 50.00 Pressure (atm) = 144.52 Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.108304e+02 Total O = 5.785404e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.423e-04 8.152e-04 -3.075 -3.089 -0.014 0.00 OH- 7.674e-11 7.415e-11 -10.115 -10.130 -0.015 -3.96 H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12 C(-4) 3.329e-20 CH4 3.329e-20 3.330e-20 -19.478 -19.478 0.000 37.41 C(4) 1.221e+00 CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50 (CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01 HCO3- 8.423e-04 8.144e-04 -3.075 -3.089 -0.015 25.86 CO3-2 8.882e-11 7.762e-11 -10.051 -10.110 -0.059 -1.73 H(0) 6.801e-14 H2 3.401e-14 3.401e-14 -13.468 -13.468 0.000 28.52 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.140 -58.140 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 145 atm) CH4(g) -16.43 -19.48 -3.05 CH4 CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 H2(g) -10.26 -13.47 -3.20 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 O2(g) -55.04 -58.14 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 160.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.31e-02 liters/mole P * Vm / RT: 0.38136 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.764e-01 H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.245e+00 1.243e+00 ----------------------------Description of solution---------------------------- pH = 3.081 Charge balance pe = 1.979 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 435 Density (g/cm³) = 1.00524 Volume (L) = 1.04738 Viscosity (mPa s) = 0.55006 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.568e-04 Mass of water (kg) = 9.981e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.245e+00 Temperature (°C) = 50.00 Pressure (atm) = 160.38 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 42 Total H = 1.108085e+02 Total O = 5.789024e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.568e-04 8.291e-04 -3.067 -3.081 -0.014 0.00 OH- 7.645e-11 7.385e-11 -10.117 -10.132 -0.015 -3.97 H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11 C(-4) 4.372e-20 CH4 4.372e-20 4.373e-20 -19.359 -19.359 0.000 37.42 C(4) 1.245e+00 CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49 (CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97 HCO3- 8.568e-04 8.282e-04 -3.067 -3.082 -0.015 25.88 CO3-2 9.032e-11 7.885e-11 -10.044 -10.103 -0.059 -1.58 H(0) 7.165e-14 H2 3.582e-14 3.583e-14 -13.446 -13.446 0.000 28.51 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.199 -58.199 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 160 atm) CH4(g) -16.30 -19.36 -3.06 CH4 CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 H2(g) -10.23 -13.45 -3.21 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 O2(g) -55.09 -58.20 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 180.60 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.94e-02 liters/mole P * Vm / RT: 0.40435 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.25 1.794e+02 0.426 1.576e+01 1.673e+01 9.733e-01 H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.272e+00 1.270e+00 ----------------------------Description of solution---------------------------- pH = 3.073 Charge balance pe = 1.992 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 444 Density (g/cm³) = 1.00631 Volume (L) = 1.04724 Viscosity (mPa s) = 0.55050 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.744e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.272e+00 Temperature (°C) = 50.00 Pressure (atm) = 180.60 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 55 Total H = 1.107858e+02 Total O = 5.793238e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.744e-04 8.460e-04 -3.058 -3.073 -0.014 0.00 OH- 7.619e-11 7.358e-11 -10.118 -10.133 -0.015 -3.99 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09 C(-4) 4.061e-20 CH4 4.061e-20 4.062e-20 -19.391 -19.391 0.000 37.43 C(4) 1.272e+00 CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47 (CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93 HCO3- 8.744e-04 8.450e-04 -3.058 -3.073 -0.015 25.92 CO3-2 9.224e-11 8.043e-11 -10.035 -10.095 -0.059 -1.39 H(0) 6.898e-14 H2 3.449e-14 3.449e-14 -13.462 -13.462 0.000 28.51 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.184 -58.184 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 181 atm) CH4(g) -16.32 -19.39 -3.07 CH4 CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 H2(g) -10.24 -13.46 -3.22 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 O2(g) -55.06 -58.18 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 206.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.61e-02 liters/mole P * Vm / RT: 0.43621 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.31 2.047e+02 0.394 1.673e+01 1.770e+01 9.699e-01 H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.303e+00 1.300e+00 ----------------------------Description of solution---------------------------- pH = 3.062 Charge balance pe = 2.109 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 454 Density (g/cm³) = 1.00763 Volume (L) = 1.04697 Viscosity (mPa s) = 0.55105 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.957e-04 Mass of water (kg) = 9.977e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.303e+00 Temperature (°C) = 50.00 Pressure (atm) = 206.19 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 65 Total H = 1.107626e+02 Total O = 5.798100e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.957e-04 8.662e-04 -3.048 -3.062 -0.015 0.00 OH- 7.600e-11 7.337e-11 -10.119 -10.134 -0.015 -4.02 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07 C(-4) 5.623e-21 CH4 5.623e-21 5.624e-21 -20.250 -20.250 0.000 37.44 C(4) 1.303e+00 CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44 (CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88 HCO3- 8.957e-04 8.653e-04 -3.048 -3.063 -0.015 25.96 CO3-2 9.469e-11 8.246e-11 -10.024 -10.084 -0.060 -1.15 H(0) 4.108e-14 H2 2.054e-14 2.054e-14 -13.687 -13.687 0.000 28.49 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.756 -57.756 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 206 atm) CH4(g) -17.16 -20.25 -3.09 CH4 CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 H2(g) -10.46 -13.69 -3.23 H2 H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 O2(g) -54.62 -57.76 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 21. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 238.31 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.32e-02 liters/mole P * Vm / RT: 0.47795 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.37 2.366e+02 0.365 1.770e+01 1.867e+01 9.664e-01 H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.337e+00 1.333e+00 ----------------------------Description of solution---------------------------- pH = 3.050 Charge balance pe = 2.269 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 466 Density (g/cm³) = 1.00924 Volume (L) = 1.04656 Viscosity (mPa s) = 0.55176 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.213e-04 Mass of water (kg) = 9.975e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.337e+00 Temperature (°C) = 50.00 Pressure (atm) = 238.31 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 74 Total H = 1.107392e+02 Total O = 5.803656e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.213e-04 8.907e-04 -3.036 -3.050 -0.015 0.00 OH- 7.591e-11 7.326e-11 -10.120 -10.135 -0.015 -4.04 H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05 C(-4) 3.585e-22 CH4 3.585e-22 3.586e-22 -21.445 -21.445 0.000 37.46 C(4) 1.337e+00 CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41 (CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81 HCO3- 9.213e-04 8.897e-04 -3.036 -3.051 -0.015 26.01 CO3-2 9.780e-11 8.502e-11 -10.010 -10.070 -0.061 -0.86 H(0) 2.005e-14 H2 1.003e-14 1.003e-14 -13.999 -13.999 0.000 28.48 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.161 -57.161 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 238 atm) CH4(g) -18.34 -21.45 -3.10 CH4 CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 H2(g) -10.75 -14.00 -3.25 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 O2(g) -54.01 -57.16 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 278.39 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.06e-02 liters/mole P * Vm / RT: 0.53082 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.44 2.763e+02 0.338 1.867e+01 1.963e+01 9.627e-01 H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.374e+00 1.371e+00 ----------------------------Description of solution---------------------------- pH = 3.036 Charge balance pe = 2.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 481 Density (g/cm³) = 1.01120 Volume (L) = 1.04594 Viscosity (mPa s) = 0.55265 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.522e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.374e+00 Temperature (°C) = 50.00 Pressure (atm) = 278.39 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 86 Total H = 1.107160e+02 Total O = 5.809945e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.522e-04 9.202e-04 -3.021 -3.036 -0.015 0.00 OH- 7.597e-11 7.328e-11 -10.119 -10.135 -0.016 -4.08 H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02 C(-4) 1.157e-20 CH4 1.157e-20 1.158e-20 -19.936 -19.936 0.000 37.48 C(4) 1.374e+00 CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37 (CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73 HCO3- 9.522e-04 9.191e-04 -3.021 -3.037 -0.015 26.08 CO3-2 1.017e-10 8.828e-11 -9.993 -10.054 -0.062 -0.51 H(0) 4.614e-14 H2 2.307e-14 2.308e-14 -13.637 -13.637 0.000 28.46 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -57.919 -57.919 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 278 atm) CH4(g) -16.81 -19.94 -3.13 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 H2(g) -10.37 -13.64 -3.27 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 O2(g) -54.75 -57.92 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 ... WARNING: Maximum iterations exceeded, 200 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying reduced tolerance 1e-16 ... WARNING: Maximum iterations exceeded, 200 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying increased tolerance 1e-14 ... Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 328.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.82e-02 liters/mole P * Vm / RT: 0.59639 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.51 3.256e+02 0.315 1.963e+01 2.059e+01 9.591e-01 H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.416e+00 1.412e+00 ----------------------------Description of solution---------------------------- pH = 3.020 Charge balance pe = 1.050 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 499 Density (g/cm³) = 1.01357 Volume (L) = 1.04507 Viscosity (mPa s) = 0.55377 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.895e-04 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.416e+00 Temperature (°C) = 50.00 Pressure (atm) = 328.12 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 (542 overall) Total H = 1.106934e+02 Total O = 5.816997e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.895e-04 9.557e-04 -3.005 -3.020 -0.015 0.00 OH- 7.624e-11 7.349e-11 -10.118 -10.134 -0.016 -4.12 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98 C(-4) 3.320e-12 CH4 3.320e-12 3.321e-12 -11.479 -11.479 0.000 37.50 C(4) 1.416e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32 (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 HCO3- 9.895e-04 9.545e-04 -3.005 -3.020 -0.016 26.15 CO3-2 1.067e-10 9.238e-11 -9.972 -10.034 -0.063 -0.08 H(0) 5.756e-12 H2 2.878e-12 2.879e-12 -11.541 -11.541 0.000 28.45 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -62.154 -62.154 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 328 atm) CH4(g) -8.32 -11.48 -3.16 CH4 CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 H2(g) -8.25 -11.54 -3.29 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 O2(g) -58.96 -62.15 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 389.62 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.61e-02 liters/mole P * Vm / RT: 0.67665 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.59 3.866e+02 0.296 2.059e+01 2.154e+01 9.555e-01 H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.461e+00 1.456e+00 ----------------------------Description of solution---------------------------- pH = 3.001 Charge balance pe = 1.065 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 520 Density (g/cm³) = 1.01643 Volume (L) = 1.04387 Viscosity (mPa s) = 0.55518 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.035e-03 Mass of water (kg) = 9.969e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.461e+00 Temperature (°C) = 50.00 Pressure (atm) = 389.62 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106719e+02 Total O = 5.824829e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.035e-03 9.987e-04 -2.985 -3.001 -0.015 0.00 OH- 7.679e-11 7.398e-11 -10.115 -10.131 -0.016 -4.17 H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94 C(-4) 3.353e-12 CH4 3.353e-12 3.354e-12 -11.475 -11.474 0.000 37.52 C(4) 1.461e+00 CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26 (CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51 HCO3- 1.035e-03 9.974e-04 -2.985 -3.001 -0.016 26.25 CO3-2 1.130e-10 9.757e-11 -9.947 -10.011 -0.064 0.44 H(0) 5.483e-12 H2 2.741e-12 2.742e-12 -11.562 -11.562 0.000 28.42 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -62.165 -62.165 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 390 atm) CH4(g) -8.28 -11.47 -3.20 CH4 CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 H2(g) -8.24 -11.56 -3.32 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 O2(g) -58.94 -62.16 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 465.50 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.41e-02 liters/mole P * Vm / RT: 0.77414 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.66 4.618e+02 0.282 2.154e+01 2.250e+01 9.520e-01 H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.509e+00 1.504e+00 ----------------------------Description of solution---------------------------- pH = 2.978 Charge balance pe = 1.082 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 546 Density (g/cm³) = 1.01986 Volume (L) = 1.04226 Viscosity (mPa s) = 0.55696 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.090e-03 Mass of water (kg) = 9.967e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.509e+00 Temperature (°C) = 50.00 Pressure (atm) = 465.50 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106523e+02 Total O = 5.833443e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.090e-03 1.051e-03 -2.963 -2.978 -0.016 0.00 OH- 7.774e-11 7.483e-11 -10.109 -10.126 -0.017 -4.22 H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 C(-4) 3.393e-12 CH4 3.393e-12 3.394e-12 -11.469 -11.469 0.000 37.55 C(4) 1.509e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18 (CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37 HCO3- 1.090e-03 1.050e-03 -2.963 -2.979 -0.016 26.36 CO3-2 1.210e-10 1.041e-10 -9.917 -9.982 -0.065 1.04 H(0) 5.171e-12 H2 2.586e-12 2.586e-12 -11.587 -11.587 0.000 28.39 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -62.179 -62.179 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 466 atm) CH4(g) -8.22 -11.47 -3.25 CH4 CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282 H2(g) -8.23 -11.59 -3.35 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044 O2(g) -58.91 -62.18 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 559.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.23e-02 liters/mole P * Vm / RT: 0.89211 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01 H2O(g) 0.65 4.462e+00 0.039 1.801e-01 1.886e-01 8.574e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.561e+00 1.555e+00 ----------------------------Description of solution---------------------------- pH = 2.953 Charge balance pe = 1.102 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 578 Density (g/cm³) = 1.02396 Volume (L) = 1.04013 Viscosity (mPa s) = 0.55922 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.157e-03 Mass of water (kg) = 9.966e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.561e+00 Temperature (°C) = 50.00 Pressure (atm) = 559.08 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106352e+02 Total O = 5.842815e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.157e-03 1.115e-03 -2.937 -2.953 -0.016 0.00 OH- 7.922e-11 7.618e-11 -10.101 -10.118 -0.017 -4.28 H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 C(-4) 3.438e-12 CH4 3.438e-12 3.439e-12 -11.464 -11.464 0.000 37.58 C(4) 1.561e+00 CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10 (CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20 HCO3- 1.157e-03 1.113e-03 -2.937 -2.953 -0.017 26.49 CO3-2 1.311e-10 1.125e-10 -9.882 -9.949 -0.067 1.76 H(0) 4.818e-12 H2 2.409e-12 2.410e-12 -11.618 -11.618 0.000 28.36 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -62.197 -62.197 0.000 30.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 559 atm) CH4(g) -8.16 -11.46 -3.30 CH4 CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274 H2(g) -8.22 -11.62 -3.40 H2 H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039 O2(g) -58.88 -62.20 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 674.65 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.07e-02 liters/mole P * Vm / RT: 1.03479 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.83 6.693e+02 0.272 2.344e+01 2.439e+01 9.462e-01 H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.615e+00 1.609e+00 ----------------------------Description of solution---------------------------- pH = 2.923 Charge balance pe = 1.124 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 616 Density (g/cm³) = 1.02885 Volume (L) = 1.03737 Viscosity (mPa s) = 0.56211 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.240e-03 Mass of water (kg) = 9.965e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.615e+00 Temperature (°C) = 50.00 Pressure (atm) = 674.65 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106213e+02 Total O = 5.852889e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.240e-03 1.194e-03 -2.907 -2.923 -0.016 0.00 OH- 8.146e-11 7.825e-11 -10.089 -10.107 -0.017 -4.35 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74 C(-4) 3.488e-12 CH4 3.488e-12 3.489e-12 -11.457 -11.457 0.000 37.61 C(4) 1.615e+00 CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00 (CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99 HCO3- 1.240e-03 1.192e-03 -2.907 -2.924 -0.017 26.65 CO3-2 1.441e-10 1.231e-10 -9.841 -9.910 -0.068 2.59 H(0) 4.421e-12 H2 2.211e-12 2.211e-12 -11.655 -11.655 0.000 28.33 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -62.221 -62.220 0.000 30.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 675 atm) CH4(g) -8.08 -11.46 -3.37 CH4 CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272 H2(g) -8.21 -11.66 -3.45 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035 O2(g) -58.85 -62.22 -3.37 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 28. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 2. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 817.85 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole P * Vm / RT: 1.20781 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.442e-01 H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.671e+00 1.665e+00 ----------------------------Description of solution---------------------------- pH = 2.888 Charge balance pe = 1.148 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 663 Density (g/cm³) = 1.03469 Volume (L) = 1.03380 Viscosity (mPa s) = 0.56583 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.344e-03 Mass of water (kg) = 9.964e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.671e+00 Temperature (°C) = 50.00 Pressure (atm) = 817.85 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106117e+02 Total O = 5.863558e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.344e-03 1.293e-03 -2.872 -2.888 -0.017 0.00 OH- 8.475e-11 8.130e-11 -10.072 -10.090 -0.018 -4.42 H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64 C(-4) 3.540e-12 CH4 3.540e-12 3.541e-12 -11.451 -11.451 0.000 37.65 C(4) 1.671e+00 CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88 (CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76 HCO3- 1.344e-03 1.291e-03 -2.872 -2.889 -0.018 26.83 CO3-2 1.610e-10 1.368e-10 -9.793 -9.864 -0.071 3.56 H(0) 3.980e-12 H2 1.990e-12 1.991e-12 -11.701 -11.701 0.000 28.28 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -62.250 -62.250 0.000 30.47 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 818 atm) CH4(g) -7.99 -11.45 -3.46 CH4 CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278 H2(g) -8.19 -11.70 -3.51 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032 O2(g) -58.81 -62.25 -3.44 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.50e+01 liters/mole P * Vm / RT: 0.99605 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00 H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.344 Charge balance pe = 7.913 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 0 Density (g/cm³) = 0.97481 Volume (L) = 1.02560 Viscosity (mPa s) = 0.37740 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.534e-07 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.217e-09 Temperature (°C) = 75.00 Pressure (atm) = 0.38 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 Iterations = 18 Total H = 1.109858e+02 Total O = 5.549289e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48 H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48 H(0) 2.829e-32 H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58 O(0) 2.745e-15 O2 1.372e-15 1.372e-15 -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 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 20.33 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.30e+00 liters/mole P * Vm / RT: 0.92840 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.30 1.989e+01 0.933 0.000e+00 7.501e-01 7.501e-01 H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.500e-01 2.499e-01 ----------------------------Description of solution---------------------------- pH = 3.465 Charge balance pe = 10.794 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 217 Density (g/cm³) = 0.97762 Volume (L) = 1.03384 Viscosity (mPa s) = 0.37807 Activity of water = 0.996 Ionic strength (mol/kgw) = 3.505e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.500e-01 Temperature (°C) = 75.00 Pressure (atm) = 20.33 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.109796e+02 Total O = 5.598962e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.505e-04 3.425e-04 -3.455 -3.465 -0.010 0.00 OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53 H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -96.500 -96.500 0.000 39.08 C(4) 2.500e-01 CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04 (CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08 HCO3- 3.505e-04 3.424e-04 -3.455 -3.466 -0.010 25.37 CO3-2 8.397e-11 7.644e-11 -10.076 -10.117 -0.041 -4.45 H(0) 2.746e-32 H2 1.373e-32 1.373e-32 -31.862 -31.862 0.000 28.57 O(0) 2.786e-15 O2 1.393e-15 1.393e-15 -14.856 -14.856 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 20 atm) CH4(g) -93.48 -96.50 -3.02 CH4 CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 H2(g) -28.72 -31.86 -3.14 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 O2(g) -11.75 -14.86 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 38.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.37e-01 liters/mole P * Vm / RT: 0.86253 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.58 3.821e+01 0.875 7.501e-01 1.551e+00 8.005e-01 H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.496e-01 4.494e-01 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance pe = 11.044 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 290 Density (g/cm³) = 0.97995 Volume (L) = 1.04028 Viscosity (mPa s) = 0.37860 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.703e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 4.496e-01 Temperature (°C) = 75.00 Pressure (atm) = 38.71 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.109719e+02 Total O = 5.638485e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00 OH- 4.713e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.254 -97.254 0.000 39.07 C(4) 4.496e-01 CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.42 CO3-2 8.679e-11 7.788e-11 -10.062 -10.109 -0.047 -4.22 H(0) 1.524e-32 H2 7.619e-33 7.619e-33 -32.118 -32.118 0.000 28.56 O(0) 8.689e-15 O2 4.345e-15 4.345e-15 -14.362 -14.362 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 39 atm) CH4(g) -94.22 -97.25 -3.04 CH4 CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 H2(g) -28.97 -32.12 -3.15 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 O2(g) -11.25 -14.36 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 55.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.13e-01 liters/mole P * Vm / RT: 0.80090 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.74 5.481e+01 0.825 1.551e+00 2.395e+00 8.448e-01 H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.050e-01 6.047e-01 ----------------------------Description of solution---------------------------- pH = 3.275 Charge balance pe = 11.156 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 337 Density (g/cm³) = 0.98185 Volume (L) = 1.04514 Viscosity (mPa s) = 0.37908 Activity of water = 0.990 Ionic strength (mol/kgw) = 5.461e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 6.050e-01 Temperature (°C) = 75.00 Pressure (atm) = 55.38 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.109626e+02 Total O = 5.669067e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00 OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64 H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.526 -97.525 0.000 39.07 C(4) 6.050e-01 CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98 (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 HCO3- 5.461e-04 5.305e-04 -3.263 -3.275 -0.013 25.47 CO3-2 8.897e-11 7.921e-11 -10.051 -10.101 -0.050 -4.01 H(0) 1.200e-32 H2 6.002e-33 6.003e-33 -32.222 -32.222 0.000 28.55 O(0) 1.351e-14 O2 6.753e-15 6.754e-15 -14.171 -14.170 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 55 atm) CH4(g) -94.48 -97.53 -3.05 CH4 CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 H2(g) -29.07 -32.22 -3.16 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 O2(g) -11.05 -14.17 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 70.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.02e-01 liters/mole P * Vm / RT: 0.74429 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.84 6.967e+01 0.782 2.395e+00 3.277e+00 8.813e-01 H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.238e-01 7.234e-01 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance pe = 11.195 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 369 Density (g/cm³) = 0.98339 Volume (L) = 1.04871 Viscosity (mPa s) = 0.37950 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.986e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.238e-01 Temperature (°C) = 75.00 Pressure (atm) = 70.32 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.109513e+02 Total O = 5.692251e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00 OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69 H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.456 -97.456 0.000 39.07 C(4) 7.238e-01 CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95 (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.51 CO3-2 9.078e-11 8.041e-11 -10.042 -10.095 -0.053 -3.83 H(0) 1.185e-32 H2 5.925e-33 5.926e-33 -32.227 -32.227 0.000 28.54 O(0) 1.343e-14 O2 6.714e-15 6.715e-15 -14.173 -14.173 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 70 atm) CH4(g) -94.40 -97.46 -3.05 CH4 CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 H2(g) -29.06 -32.23 -3.16 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 O2(g) -11.04 -14.17 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 83.65 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.37e-01 liters/mole P * Vm / RT: 0.69321 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.92 8.291e+01 0.746 3.277e+00 4.186e+00 9.098e-01 H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.142e-01 8.136e-01 ----------------------------Description of solution---------------------------- pH = 3.209 Charge balance pe = 11.161 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 392 Density (g/cm³) = 0.98464 Volume (L) = 1.05128 Viscosity (mPa s) = 0.37987 Activity of water = 0.987 Ionic strength (mol/kgw) = 6.365e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 8.142e-01 Temperature (°C) = 75.00 Pressure (atm) = 83.65 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.109381e+02 Total O = 5.709630e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.365e-04 6.175e-04 -3.196 -3.209 -0.013 0.00 OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73 H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -96.935 -96.935 0.000 39.07 C(4) 8.142e-01 CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92 (CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85 HCO3- 6.365e-04 6.169e-04 -3.196 -3.210 -0.014 25.54 CO3-2 9.231e-11 8.148e-11 -10.035 -10.089 -0.054 -3.68 H(0) 1.543e-32 H2 7.713e-33 7.715e-33 -32.113 -32.113 0.000 28.54 O(0) 7.708e-15 O2 3.854e-15 3.855e-15 -14.414 -14.414 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 84 atm) CH4(g) -93.87 -96.93 -3.06 CH4 CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 H2(g) -28.94 -32.11 -3.17 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 O2(g) -11.27 -14.41 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 95.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.94e-01 liters/mole P * Vm / RT: 0.64796 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.98 9.473e+01 0.714 4.186e+00 5.117e+00 9.311e-01 H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.833e-01 8.825e-01 ----------------------------Description of solution---------------------------- pH = 3.191 Charge balance pe = 11.265 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 409 Density (g/cm³) = 0.98568 Volume (L) = 1.05312 Viscosity (mPa s) = 0.38019 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.648e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.833e-01 Temperature (°C) = 75.00 Pressure (atm) = 95.56 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.109227e+02 Total O = 5.722642e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.648e-04 6.446e-04 -3.177 -3.191 -0.013 0.00 OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77 H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.585 -97.585 0.000 39.06 C(4) 8.833e-01 CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90 (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 HCO3- 6.648e-04 6.440e-04 -3.177 -3.191 -0.014 25.57 CO3-2 9.364e-11 8.245e-11 -10.029 -10.084 -0.055 -3.54 H(0) 1.032e-32 H2 5.162e-33 5.163e-33 -32.287 -32.287 0.000 28.53 O(0) 1.680e-14 O2 8.400e-15 8.401e-15 -14.076 -14.076 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 96 atm) CH4(g) -94.52 -97.59 -3.07 CH4 CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 H2(g) -29.11 -32.29 -3.17 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 O2(g) -10.93 -14.08 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 106.37 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.63e-01 liters/mole P * Vm / RT: 0.60864 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.02 1.054e+02 0.687 5.117e+00 6.064e+00 9.464e-01 H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.370e-01 9.361e-01 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance pe = 11.228 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 422 Density (g/cm³) = 0.98654 Volume (L) = 1.05442 Viscosity (mPa s) = 0.38049 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.868e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.370e-01 Temperature (°C) = 75.00 Pressure (atm) = 106.37 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.109050e+02 Total O = 5.732475e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.868e-04 6.656e-04 -3.163 -3.177 -0.014 0.00 OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.164 -97.164 0.000 39.06 C(4) 9.370e-01 CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88 (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 HCO3- 6.868e-04 6.650e-04 -3.163 -3.177 -0.014 25.60 CO3-2 9.483e-11 8.333e-11 -10.023 -10.079 -0.056 -3.41 H(0) 1.288e-32 H2 6.442e-33 6.443e-33 -32.191 -32.191 0.000 28.53 O(0) 1.056e-14 O2 5.278e-15 5.279e-15 -14.278 -14.277 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 106 atm) CH4(g) -94.09 -97.16 -3.08 CH4 CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 H2(g) -29.01 -32.19 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 O2(g) -11.13 -14.28 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 116.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.41e-01 liters/mole P * Vm / RT: 0.57523 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.06 1.154e+02 0.662 6.064e+00 7.021e+00 9.571e-01 H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.802e-01 9.790e-01 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance pe = 11.077 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 432 Density (g/cm³) = 0.98730 Volume (L) = 1.05534 Viscosity (mPa s) = 0.38077 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.046e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.802e-01 Temperature (°C) = 75.00 Pressure (atm) = 116.43 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.108851e+02 Total O = 5.740062e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.046e-04 6.826e-04 -3.152 -3.166 -0.014 0.00 OH- 3.360e-10 3.250e-10 -9.474 -9.488 -0.014 -4.84 H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -95.851 -95.851 0.000 39.06 C(4) 9.802e-01 CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 HCO3- 7.046e-04 6.820e-04 -3.152 -3.166 -0.014 25.62 CO3-2 9.591e-11 8.415e-11 -10.018 -10.075 -0.057 -3.30 H(0) 2.697e-32 H2 1.348e-32 1.349e-32 -31.870 -31.870 0.000 28.52 O(0) 2.362e-15 O2 1.181e-15 1.181e-15 -14.928 -14.928 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 116 atm) CH4(g) -92.77 -95.85 -3.08 CH4 CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 H2(g) -28.69 -31.87 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 O2(g) -11.77 -14.93 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 126.11 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.24e-01 liters/mole P * Vm / RT: 0.54768 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.10 1.249e+02 0.640 7.021e+00 7.985e+00 9.642e-01 H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.016e+00 1.015e+00 ----------------------------Description of solution---------------------------- pH = 3.157 Charge balance pe = 11.159 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 441 Density (g/cm³) = 0.98799 Volume (L) = 1.05600 Viscosity (mPa s) = 0.38103 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.198e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.016e+00 Temperature (°C) = 75.00 Pressure (atm) = 126.11 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.108629e+02 Total O = 5.746111e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.198e-04 6.971e-04 -3.143 -3.157 -0.014 0.00 OH- 3.316e-10 3.206e-10 -9.479 -9.494 -0.015 -4.87 H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -96.431 -96.431 0.000 39.06 C(4) 1.016e+00 CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85 (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 HCO3- 7.198e-04 6.965e-04 -3.143 -3.157 -0.014 25.64 CO3-2 9.693e-11 8.495e-11 -10.014 -10.071 -0.057 -3.19 H(0) 1.903e-32 H2 9.513e-33 9.515e-33 -32.022 -32.022 0.000 28.52 O(0) 4.655e-15 O2 2.328e-15 2.328e-15 -14.633 -14.633 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 126 atm) CH4(g) -93.34 -96.43 -3.09 CH4 CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 H2(g) -28.83 -32.02 -3.19 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 O2(g) -11.47 -14.63 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 135.84 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.11e-01 liters/mole P * Vm / RT: 0.52593 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.13 1.345e+02 0.618 7.985e+00 8.954e+00 9.687e-01 H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.048e+00 1.046e+00 ----------------------------Description of solution---------------------------- pH = 3.149 Charge balance pe = 11.245 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 449 Density (g/cm³) = 0.98864 Volume (L) = 1.05647 Viscosity (mPa s) = 0.38130 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.335e-04 Mass of water (kg) = 9.984e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.048e+00 Temperature (°C) = 75.00 Pressure (atm) = 135.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.108384e+02 Total O = 5.751152e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.335e-04 7.102e-04 -3.135 -3.149 -0.014 0.00 OH- 3.280e-10 3.171e-10 -9.484 -9.499 -0.015 -4.90 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.045 -97.045 0.000 39.06 C(4) 1.048e+00 CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83 (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 HCO3- 7.335e-04 7.095e-04 -3.135 -3.149 -0.014 25.67 CO3-2 9.796e-11 8.575e-11 -10.009 -10.067 -0.058 -3.08 H(0) 1.318e-32 H2 6.592e-33 6.593e-33 -32.181 -32.181 0.000 28.51 O(0) 9.514e-15 O2 4.757e-15 4.758e-15 -14.323 -14.323 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 136 atm) CH4(g) -93.95 -97.04 -3.09 CH4 CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 H2(g) -28.99 -32.18 -3.19 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 O2(g) -11.16 -14.32 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 146.06 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.97e-02 liters/mole P * Vm / RT: 0.50996 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.16 1.446e+02 0.598 8.954e+00 9.925e+00 9.712e-01 H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.077e+00 1.075e+00 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance pe = 2.150 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 457 Density (g/cm³) = 0.98930 Volume (L) = 1.05681 Viscosity (mPa s) = 0.38157 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.465e-04 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.077e+00 Temperature (°C) = 75.00 Pressure (atm) = 146.06 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.108116e+02 Total O = 5.755578e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.465e-04 7.226e-04 -3.127 -3.141 -0.014 0.00 OH- 3.251e-10 3.142e-10 -9.488 -9.503 -0.015 -4.94 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36 C(-4) 6.055e-25 CH4 6.055e-25 6.057e-25 -24.218 -24.218 0.000 39.05 C(4) 1.077e+00 CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81 (CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63 HCO3- 7.465e-04 7.219e-04 -3.127 -3.142 -0.015 25.69 CO3-2 9.903e-11 8.660e-11 -10.004 -10.063 -0.058 -2.97 H(0) 2.095e-14 H2 1.047e-14 1.048e-14 -13.980 -13.980 0.000 28.51 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.733 -50.733 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 146 atm) CH4(g) -21.12 -24.22 -3.10 CH4 CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 H2(g) -10.78 -13.98 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 O2(g) -47.56 -50.73 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 157.24 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.08e-02 liters/mole P * Vm / RT: 0.49981 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.19 1.556e+02 0.577 9.925e+00 1.090e+01 9.722e-01 H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.105e+00 1.103e+00 ----------------------------Description of solution---------------------------- pH = 3.134 Charge balance pe = 2.173 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 465 Density (g/cm³) = 0.98999 Volume (L) = 1.05704 Viscosity (mPa s) = 0.38188 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.595e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.105e+00 Temperature (°C) = 75.00 Pressure (atm) = 157.24 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.107827e+02 Total O = 5.759684e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.595e-04 7.350e-04 -3.119 -3.134 -0.014 0.00 OH- 3.225e-10 3.116e-10 -9.491 -9.506 -0.015 -4.97 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35 C(-4) 4.549e-25 CH4 4.549e-25 4.549e-25 -24.342 -24.342 0.000 39.05 C(4) 1.105e+00 CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79 (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 HCO3- 7.595e-04 7.342e-04 -3.119 -3.134 -0.015 25.72 CO3-2 1.002e-10 8.752e-11 -9.999 -10.058 -0.059 -2.84 H(0) 1.924e-14 H2 9.621e-15 9.623e-15 -14.017 -14.017 0.000 28.50 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.669 -50.669 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 157 atm) CH4(g) -21.24 -24.34 -3.11 CH4 CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 H2(g) -10.82 -14.02 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 O2(g) -47.49 -50.67 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 169.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.33e-02 liters/mole P * Vm / RT: 0.49557 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.23 1.680e+02 0.555 1.090e+01 1.187e+01 9.722e-01 H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.133e+00 1.131e+00 ----------------------------Description of solution---------------------------- pH = 3.126 Charge balance pe = 2.127 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 472 Density (g/cm³) = 0.99075 Volume (L) = 1.05719 Viscosity (mPa s) = 0.38222 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.730e-04 Mass of water (kg) = 9.976e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.133e+00 Temperature (°C) = 75.00 Pressure (atm) = 169.89 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107517e+02 Total O = 5.763696e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.730e-04 7.479e-04 -3.112 -3.126 -0.014 0.00 OH- 3.202e-10 3.093e-10 -9.495 -9.510 -0.015 -5.01 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 C(-4) 1.231e-24 CH4 1.231e-24 1.231e-24 -23.910 -23.910 0.000 39.05 C(4) 1.133e+00 CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77 (CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54 HCO3- 7.730e-04 7.471e-04 -3.112 -3.127 -0.015 25.75 CO3-2 1.015e-10 8.858e-11 -9.994 -10.053 -0.059 -2.70 H(0) 2.433e-14 H2 1.217e-14 1.217e-14 -13.915 -13.915 0.000 28.50 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.883 -50.883 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 170 atm) CH4(g) -20.80 -23.91 -3.11 CH4 CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 H2(g) -10.71 -13.91 -3.21 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 O2(g) -47.70 -50.88 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 184.57 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.70e-02 liters/mole P * Vm / RT: 0.49743 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.26 1.825e+02 0.533 1.187e+01 1.284e+01 9.714e-01 H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.162e+00 1.159e+00 ----------------------------Description of solution---------------------------- pH = 3.118 Charge balance pe = 2.109 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 481 Density (g/cm³) = 0.99159 Volume (L) = 1.05726 Viscosity (mPa s) = 0.38262 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.876e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.162e+00 Temperature (°C) = 75.00 Pressure (atm) = 184.57 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.107190e+02 Total O = 5.767786e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.876e-04 7.619e-04 -3.104 -3.118 -0.014 0.00 OH- 3.182e-10 3.072e-10 -9.497 -9.513 -0.015 -5.05 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 C(-4) 1.999e-24 CH4 1.999e-24 1.999e-24 -23.699 -23.699 0.000 39.05 C(4) 1.162e+00 CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75 (CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49 HCO3- 7.876e-04 7.611e-04 -3.104 -3.119 -0.015 25.78 CO3-2 1.030e-10 8.981e-11 -9.987 -10.047 -0.060 -2.54 H(0) 2.704e-14 H2 1.352e-14 1.352e-14 -13.869 -13.869 0.000 28.49 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.987 -50.987 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 185 atm) CH4(g) -20.58 -23.70 -3.12 CH4 CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533 H2(g) -10.66 -13.87 -3.21 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200 O2(g) -47.80 -50.99 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 201.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.16e-02 liters/mole P * Vm / RT: 0.50567 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.30 1.995e+02 0.510 1.284e+01 1.381e+01 9.699e-01 H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.193e+00 1.189e+00 ----------------------------Description of solution---------------------------- pH = 3.109 Charge balance pe = 2.165 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 490 Density (g/cm³) = 0.99256 Volume (L) = 1.05726 Viscosity (mPa s) = 0.38309 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.038e-04 Mass of water (kg) = 9.970e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.193e+00 Temperature (°C) = 75.00 Pressure (atm) = 201.89 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.106846e+02 Total O = 5.772096e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.038e-04 7.773e-04 -3.095 -3.109 -0.015 0.00 OH- 3.163e-10 3.054e-10 -9.500 -9.515 -0.015 -5.11 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 C(-4) 8.347e-25 CH4 8.347e-25 8.349e-25 -24.078 -24.078 0.000 39.04 C(4) 1.193e+00 CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 (CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43 HCO3- 8.038e-04 7.764e-04 -3.095 -3.110 -0.015 25.82 CO3-2 1.048e-10 9.127e-11 -9.980 -10.040 -0.060 -2.36 H(0) 2.137e-14 H2 1.068e-14 1.069e-14 -13.971 -13.971 0.000 28.49 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.797 -50.797 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 202 atm) CH4(g) -20.95 -24.08 -3.13 CH4 CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 H2(g) -10.75 -13.97 -3.22 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 O2(g) -47.60 -50.80 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 222.54 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.68e-02 liters/mole P * Vm / RT: 0.52068 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.34 2.198e+02 0.487 1.381e+01 1.478e+01 9.679e-01 H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.226e+00 1.221e+00 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 2.388 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 500 Density (g/cm³) = 0.99369 Volume (L) = 1.05716 Viscosity (mPa s) = 0.38364 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.219e-04 Mass of water (kg) = 9.967e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.226e+00 Temperature (°C) = 75.00 Pressure (atm) = 222.54 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 52 Total H = 1.106489e+02 Total O = 5.776739e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.219e-04 7.945e-04 -3.085 -3.100 -0.015 0.00 OH- 3.148e-10 3.038e-10 -9.502 -9.517 -0.015 -5.17 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 C(-4) 1.620e-26 CH4 1.620e-26 1.620e-26 -25.791 -25.790 0.000 39.04 C(4) 1.226e+00 CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 HCO3- 8.219e-04 7.937e-04 -3.085 -3.100 -0.015 25.87 CO3-2 1.070e-10 9.302e-11 -9.971 -10.031 -0.061 -2.14 H(0) 7.819e-15 H2 3.909e-15 3.910e-15 -14.408 -14.408 0.000 28.48 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -49.940 -49.940 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 223 atm) CH4(g) -22.65 -25.79 -3.14 CH4 CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 H2(g) -11.18 -14.41 -3.23 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 O2(g) -46.73 -49.94 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 247.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.27e-02 liters/mole P * Vm / RT: 0.54296 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.655e-01 H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.261e+00 1.256e+00 ----------------------------Description of solution---------------------------- pH = 3.089 Charge balance pe = 2.277 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 512 Density (g/cm³) = 0.99500 Volume (L) = 1.05696 Viscosity (mPa s) = 0.38431 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.425e-04 Mass of water (kg) = 9.964e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.261e+00 Temperature (°C) = 75.00 Pressure (atm) = 247.32 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 59 Total H = 1.106123e+02 Total O = 5.781815e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.425e-04 8.142e-04 -3.074 -3.089 -0.015 0.00 OH- 3.136e-10 3.025e-10 -9.504 -9.519 -0.016 -5.24 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 C(-4) 1.512e-25 CH4 1.512e-25 1.512e-25 -24.820 -24.820 0.000 39.03 C(4) 1.261e+00 CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 HCO3- 8.425e-04 8.133e-04 -3.074 -3.090 -0.015 25.93 CO3-2 1.096e-10 9.514e-11 -9.960 -10.022 -0.061 -1.88 H(0) 1.336e-14 H2 6.679e-15 6.681e-15 -14.175 -14.175 0.000 28.47 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.426 -50.426 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 247 atm) CH4(g) -21.66 -24.82 -3.16 CH4 CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 H2(g) -10.94 -14.18 -3.24 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 O2(g) -47.21 -50.43 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 277.14 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.91e-02 liters/mole P * Vm / RT: 0.57315 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.44 2.736e+02 0.441 1.574e+01 1.671e+01 9.628e-01 H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.298e+00 1.293e+00 ----------------------------Description of solution---------------------------- pH = 3.077 Charge balance pe = 2.243 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 525 Density (g/cm³) = 0.99654 Volume (L) = 1.05664 Viscosity (mPa s) = 0.38512 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.662e-04 Mass of water (kg) = 9.960e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.298e+00 Temperature (°C) = 75.00 Pressure (atm) = 277.14 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 Total H = 1.105752e+02 Total O = 5.787410e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.662e-04 8.368e-04 -3.062 -3.077 -0.015 0.00 OH- 3.129e-10 3.017e-10 -9.505 -9.520 -0.016 -5.33 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 C(-4) 3.510e-25 CH4 3.510e-25 3.510e-25 -24.455 -24.455 0.000 39.03 C(4) 1.298e+00 CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59 (CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19 HCO3- 8.662e-04 8.358e-04 -3.062 -3.078 -0.016 25.99 CO3-2 1.127e-10 9.771e-11 -9.948 -10.010 -0.062 -1.57 H(0) 1.606e-14 H2 8.030e-15 8.032e-15 -14.095 -14.095 0.000 28.45 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.610 -50.610 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 277 atm) CH4(g) -21.28 -24.45 -3.18 CH4 CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 H2(g) -10.84 -14.10 -3.25 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 O2(g) -47.38 -50.61 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 313.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.59e-02 liters/mole P * Vm / RT: 0.61208 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.49 3.089e+02 0.420 1.671e+01 1.767e+01 9.598e-01 H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.339e+00 1.333e+00 ----------------------------Description of solution---------------------------- pH = 3.064 Charge balance pe = 2.155 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 541 Density (g/cm³) = 0.99835 Volume (L) = 1.05616 Viscosity (mPa s) = 0.38609 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.935e-04 Mass of water (kg) = 9.957e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.339e+00 Temperature (°C) = 75.00 Pressure (atm) = 313.08 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 75 Total H = 1.105382e+02 Total O = 5.793600e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.935e-04 8.628e-04 -3.049 -3.064 -0.015 0.00 OH- 3.128e-10 3.015e-10 -9.505 -9.521 -0.016 -5.43 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 C(-4) 2.221e-24 CH4 2.221e-24 2.221e-24 -23.654 -23.653 0.000 39.02 C(4) 1.339e+00 CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53 (CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07 HCO3- 8.935e-04 8.618e-04 -3.049 -3.065 -0.016 26.07 CO3-2 1.165e-10 1.008e-10 -9.934 -9.996 -0.063 -1.21 H(0) 2.471e-14 H2 1.235e-14 1.236e-14 -13.908 -13.908 0.000 28.44 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -51.013 -51.013 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 313 atm) CH4(g) -20.46 -23.65 -3.20 CH4 CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 H2(g) -10.64 -13.91 -3.27 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 O2(g) -47.76 -51.01 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 21. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 356.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.30e-02 liters/mole P * Vm / RT: 0.66077 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.55 3.516e+02 0.401 1.767e+01 1.862e+01 9.566e-01 H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.383e+00 1.377e+00 ----------------------------Description of solution---------------------------- pH = 3.049 Charge balance pe = 2.101 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 558 Density (g/cm³) = 1.00048 Volume (L) = 1.05549 Viscosity (mPa s) = 0.38726 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.254e-04 Mass of water (kg) = 9.954e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 75.00 Pressure (atm) = 356.38 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 84 Total H = 1.105018e+02 Total O = 5.800455e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.254e-04 8.931e-04 -3.034 -3.049 -0.015 0.00 OH- 3.135e-10 3.020e-10 -9.504 -9.520 -0.016 -5.54 H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 C(-4) 7.616e-24 CH4 7.616e-24 7.618e-24 -23.118 -23.118 0.000 39.01 C(4) 1.383e+00 CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47 (CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93 HCO3- 9.254e-04 8.920e-04 -3.034 -3.050 -0.016 26.16 CO3-2 1.212e-10 1.047e-10 -9.916 -9.980 -0.064 -0.79 H(0) 3.244e-14 H2 1.622e-14 1.622e-14 -13.790 -13.790 0.000 28.42 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -51.285 -51.285 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 356 atm) CH4(g) -19.89 -23.12 -3.22 CH4 CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 H2(g) -10.50 -13.79 -3.29 H2 H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 O2(g) -48.01 -51.28 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 408.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.04e-02 liters/mole P * Vm / RT: 0.72047 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.61 4.029e+02 0.385 1.862e+01 1.958e+01 9.533e-01 H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.431e+00 1.423e+00 ----------------------------Description of solution---------------------------- pH = 3.032 Charge balance pe = 2.336 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 578 Density (g/cm³) = 1.00298 Volume (L) = 1.05459 Viscosity (mPa s) = 0.38867 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.626e-04 Mass of water (kg) = 9.951e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.431e+00 Temperature (°C) = 75.00 Pressure (atm) = 408.56 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 95 Total H = 1.104668e+02 Total O = 5.808036e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.626e-04 9.286e-04 -3.017 -3.032 -0.016 0.00 OH- 3.153e-10 3.035e-10 -9.501 -9.518 -0.016 -5.68 H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16 C(-4) 1.331e-25 CH4 1.331e-25 1.332e-25 -24.876 -24.876 0.000 39.00 C(4) 1.431e+00 CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 HCO3- 9.626e-04 9.274e-04 -3.017 -3.033 -0.016 26.27 CO3-2 1.269e-10 1.093e-10 -9.897 -9.961 -0.065 -0.29 H(0) 1.131e-14 H2 5.657e-15 5.659e-15 -14.247 -14.247 0.000 28.40 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -50.412 -50.412 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 409 atm) CH4(g) -21.62 -24.88 -3.25 CH4 CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385 H2(g) -10.94 -14.25 -3.31 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 O2(g) -47.12 -50.41 -3.30 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 471.44 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole P * Vm / RT: 0.79276 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.67 4.649e+02 0.372 1.958e+01 2.053e+01 9.500e-01 H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.481e+00 1.474e+00 ----------------------------Description of solution---------------------------- pH = 3.013 Charge balance pe = 2.768 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 602 Density (g/cm³) = 1.00591 Volume (L) = 1.05341 Viscosity (mPa s) = 0.39037 Activity of water = 0.977 Ionic strength (mol/kgw) = 1.006e-03 Mass of water (kg) = 9.948e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.481e+00 Temperature (°C) = 75.00 Pressure (atm) = 471.44 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 146 (247 overall) Total H = 1.104339e+02 Total O = 5.816399e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.006e-03 9.702e-04 -2.997 -3.013 -0.016 0.00 OH- 3.185e-10 3.065e-10 -9.497 -9.514 -0.017 -5.84 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11 C(-4) 6.275e-29 CH4 6.275e-29 6.276e-29 -28.202 -28.202 0.000 38.98 C(4) 1.481e+00 CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29 (CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58 HCO3- 1.006e-03 9.689e-04 -2.997 -3.014 -0.016 26.40 CO3-2 1.339e-10 1.150e-10 -9.873 -9.939 -0.066 0.29 H(0) 1.588e-15 H2 7.938e-16 7.940e-16 -15.100 -15.100 0.000 28.38 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -48.756 -48.756 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 471 atm) CH4(g) -24.91 -28.20 -3.29 CH4 CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 H2(g) -11.76 -15.10 -3.34 H2 H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 O2(g) -45.43 -48.76 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 547.25 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.59e-02 liters/mole P * Vm / RT: 0.87960 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.73 5.396e+02 0.364 2.053e+01 2.147e+01 9.466e-01 H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.535e+00 1.527e+00 ----------------------------Description of solution---------------------------- pH = 2.992 Charge balance pe = 12.662 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 630 Density (g/cm³) = 1.00936 Volume (L) = 1.05188 Viscosity (mPa s) = 0.39243 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.058e-03 Mass of water (kg) = 9.945e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.535e+00 Temperature (°C) = 75.00 Pressure (atm) = 547.25 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 101 (202 overall) Total H = 1.104039e+02 Total O = 5.825587e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.058e-03 1.019e-03 -2.975 -2.992 -0.016 0.00 OH- 3.238e-10 3.113e-10 -9.490 -9.507 -0.017 -6.01 H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.213 -107.213 0.000 38.96 C(4) 1.535e+00 CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18 (CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36 HCO3- 1.058e-03 1.018e-03 -2.975 -2.992 -0.017 26.54 CO3-2 1.425e-10 1.221e-10 -9.846 -9.913 -0.067 0.96 H(0) 2.649e-35 H2 1.325e-35 1.325e-35 -34.878 -34.878 0.000 28.36 O(0) 1.096e-09 O2 5.480e-10 5.482e-10 -9.261 -9.261 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 547 atm) CH4(g) -103.88 -107.21 -3.34 CH4 CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 H2(g) -31.51 -34.88 -3.37 H2 H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 O2(g) -5.90 -9.26 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 638.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.40e-02 liters/mole P * Vm / RT: 0.98348 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.80 6.298e+02 0.360 2.147e+01 2.242e+01 9.433e-01 H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.593e+00 1.584e+00 ----------------------------Description of solution---------------------------- pH = 2.967 Charge balance pe = 12.685 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 662 Density (g/cm³) = 1.01339 Volume (L) = 1.04992 Viscosity (mPa s) = 0.39492 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.120e-03 Mass of water (kg) = 9.943e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.593e+00 Temperature (°C) = 75.00 Pressure (atm) = 638.75 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103780e+02 Total O = 5.835631e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.120e-03 1.078e-03 -2.951 -2.967 -0.017 0.00 OH- 3.317e-10 3.186e-10 -9.479 -9.497 -0.018 -6.22 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.241 -107.241 0.000 38.94 C(4) 1.593e+00 CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05 (CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11 HCO3- 1.120e-03 1.076e-03 -2.951 -2.968 -0.017 26.72 CO3-2 1.531e-10 1.307e-10 -9.815 -9.884 -0.069 1.73 H(0) 2.437e-35 H2 1.218e-35 1.219e-35 -34.914 -34.914 0.000 28.33 O(0) 1.096e-09 O2 5.482e-10 5.483e-10 -9.261 -9.261 0.000 31.50 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 639 atm) CH4(g) -103.85 -107.24 -3.39 CH4 CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 H2(g) -31.51 -34.91 -3.41 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 O2(g) -5.86 -9.26 -3.40 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 749.41 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.22e-02 liters/mole P * Vm / RT: 1.10755 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.87 7.390e+02 0.363 2.242e+01 2.336e+01 9.402e-01 H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.653e+00 1.643e+00 ----------------------------Description of solution---------------------------- pH = 2.940 Charge balance pe = 12.710 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 700 Density (g/cm³) = 1.01812 Volume (L) = 1.04745 Viscosity (mPa s) = 0.39795 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.194e-03 Mass of water (kg) = 9.941e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.653e+00 Temperature (°C) = 75.00 Pressure (atm) = 749.41 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103572e+02 Total O = 5.846545e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.194e-03 1.148e-03 -2.923 -2.940 -0.017 0.00 OH- 3.434e-10 3.295e-10 -9.464 -9.482 -0.018 -6.44 H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.277 -107.277 0.000 38.91 C(4) 1.653e+00 CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91 (CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82 HCO3- 1.194e-03 1.147e-03 -2.923 -2.941 -0.018 26.91 CO3-2 1.663e-10 1.414e-10 -9.779 -9.849 -0.070 2.61 H(0) 2.204e-35 H2 1.102e-35 1.102e-35 -34.958 -34.958 0.000 28.29 O(0) 1.097e-09 O2 5.483e-10 5.484e-10 -9.261 -9.261 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 749 atm) CH4(g) -103.82 -107.28 -3.46 CH4 CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363 H2(g) -31.50 -34.96 -3.45 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 O2(g) -5.81 -9.26 -3.45 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 883.67 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.06e-02 liters/mole P * Vm / RT: 1.25587 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.94 8.716e+02 0.375 2.336e+01 2.429e+01 9.375e-01 H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.716e+00 1.706e+00 ----------------------------Description of solution---------------------------- pH = 2.909 Charge balance pe = 12.739 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 746 Density (g/cm³) = 1.02365 Volume (L) = 1.04435 Viscosity (mPa s) = 0.40166 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.284e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.716e+00 Temperature (°C) = 75.00 Pressure (atm) = 883.67 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103426e+02 Total O = 5.858316e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.284e-03 1.234e-03 -2.891 -2.909 -0.017 0.00 OH- 3.604e-10 3.454e-10 -9.443 -9.462 -0.018 -6.70 H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.322 -107.322 0.000 38.88 C(4) 1.716e+00 CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74 (CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48 HCO3- 1.284e-03 1.232e-03 -2.891 -2.910 -0.018 27.14 CO3-2 1.828e-10 1.548e-10 -9.738 -9.810 -0.072 3.61 H(0) 1.952e-35 H2 9.759e-36 9.762e-36 -35.011 -35.010 0.000 28.26 O(0) 1.097e-09 O2 5.483e-10 5.485e-10 -9.261 -9.261 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 884 atm) CH4(g) -103.79 -107.32 -3.53 CH4 CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.6 atm, phi 0.375 H2(g) -31.50 -35.01 -3.51 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 O2(g) -5.75 -9.26 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 28. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 3. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1047.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.91e-02 liters/mole P * Vm / RT: 1.43380 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.01 1.033e+03 0.398 2.429e+01 2.523e+01 9.354e-01 H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.781e+00 1.771e+00 ----------------------------Description of solution---------------------------- pH = 2.874 Charge balance pe = 12.772 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 801 Density (g/cm³) = 1.03011 Volume (L) = 1.04050 Viscosity (mPa s) = 0.40620 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.394e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.781e+00 Temperature (°C) = 75.00 Pressure (atm) = 1047.32 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103356e+02 Total O = 5.870894e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.394e-03 1.338e-03 -2.856 -2.874 -0.018 0.00 OH- 3.850e-10 3.684e-10 -9.415 -9.434 -0.019 -6.98 H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.381 -107.381 0.000 38.84 C(4) 1.781e+00 CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55 (CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10 HCO3- 1.394e-03 1.336e-03 -2.856 -2.874 -0.019 27.39 CO3-2 2.036e-10 1.715e-10 -9.691 -9.766 -0.075 4.74 H(0) 1.684e-35 H2 8.422e-36 8.424e-36 -35.075 -35.074 0.000 28.21 O(0) 1.097e-09 O2 5.484e-10 5.486e-10 -9.261 -9.261 0.000 30.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1047 atm) CH4(g) -103.75 -107.38 -3.63 CH4 CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 H2(g) -31.49 -35.07 -3.58 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 O2(g) -5.67 -9.26 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.04e+01 liters/mole P * Vm / RT: 0.99132 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) -99.99 0.000e+00 0.398 0.000e+00 0.000e+00 0.000e+00 H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 6.120 Charge balance pe = 6.720 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 0 Density (g/cm³) = 0.95835 Volume (L) = 1.04285 Viscosity (mPa s) = 0.28158 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.610e-07 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 Temperature (°C) = 100.00 Pressure (atm) = 1.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 Iterations = 23 Total H = 1.109467e+02 Total O = 5.547337e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96 H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80 H(0) 1.629e-29 H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57 O(0) 2.746e-15 O2 1.373e-15 1.373e-15 -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 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 2. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 23.39 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.22e+00 liters/mole P * Vm / RT: 0.93368 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.35 2.225e+01 0.939 0.000e+00 7.783e-01 7.783e-01 H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.218e-01 2.217e-01 ----------------------------Description of solution---------------------------- pH = 3.544 Charge balance pe = 9.307 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 209 Density (g/cm³) = 0.96086 Volume (L) = 1.05014 Viscosity (mPa s) = 0.28235 Activity of water = 0.996 Ionic strength (mol/kgw) = 2.920e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.218e-01 Temperature (°C) = 100.00 Pressure (atm) = 23.39 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109328e+02 Total O = 5.590969e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.920e-04 2.855e-04 -3.535 -3.544 -0.010 0.00 OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -87.998 -87.998 0.000 41.03 C(4) 2.218e-01 CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 24.09 CO3-2 7.842e-11 7.157e-11 -10.106 -10.145 -0.040 -7.90 H(0) 1.512e-29 H2 7.558e-30 7.559e-30 -29.122 -29.122 0.000 28.56 O(0) 3.044e-15 O2 1.522e-15 1.522e-15 -14.818 -14.818 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 23 atm) CH4(g) -84.98 -88.00 -3.02 CH4 CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 H2(g) -26.01 -29.12 -3.11 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 O2(g) -11.69 -14.82 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 3. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 44.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.08e-01 liters/mole P * Vm / RT: 0.87719 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.63 4.285e+01 0.888 7.783e-01 1.595e+00 8.171e-01 H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.049e-01 4.046e-01 ----------------------------Description of solution---------------------------- pH = 3.416 Charge balance pe = 1.885 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 281 Density (g/cm³) = 0.96303 Volume (L) = 1.05598 Viscosity (mPa s) = 0.28297 Activity of water = 0.993 Ionic strength (mol/kgw) = 3.940e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.049e-01 Temperature (°C) = 100.00 Pressure (atm) = 44.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109161e+02 Total O = 5.626718e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.940e-04 3.840e-04 -3.404 -3.416 -0.011 0.00 OH- 1.590e-09 1.548e-09 -8.799 -8.810 -0.012 -6.11 H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76 C(-4) 4.444e-28 CH4 4.444e-28 4.444e-28 -27.352 -27.352 0.000 41.01 C(4) 4.049e-01 CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77 (CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53 HCO3- 3.940e-04 3.838e-04 -3.404 -3.416 -0.011 24.18 CO3-2 8.124e-11 7.310e-11 -10.090 -10.136 -0.046 -7.58 H(0) 1.872e-14 H2 9.362e-15 9.363e-15 -14.029 -14.029 0.000 28.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.022 -45.022 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 44 atm) CH4(g) -24.32 -27.35 -3.03 CH4 CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 H2(g) -10.91 -14.03 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 O2(g) -41.89 -45.02 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 4. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 63.31 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.99e-01 liters/mole P * Vm / RT: 0.82548 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.79 6.185e+01 0.844 1.595e+00 2.447e+00 8.514e-01 H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.538e-01 5.532e-01 ----------------------------Description of solution---------------------------- pH = 3.348 Charge balance pe = 1.949 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 328 Density (g/cm³) = 0.96489 Volume (L) = 1.06054 Viscosity (mPa s) = 0.28353 Activity of water = 0.991 Ionic strength (mol/kgw) = 4.609e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 5.538e-01 Temperature (°C) = 100.00 Pressure (atm) = 63.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.108965e+02 Total O = 5.655464e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.609e-04 4.483e-04 -3.336 -3.348 -0.012 0.00 OH- 1.383e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 C(-4) 6.246e-28 CH4 6.246e-28 6.246e-28 -27.204 -27.204 0.000 40.98 C(4) 5.538e-01 CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71 (CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42 HCO3- 4.609e-04 4.480e-04 -3.336 -3.349 -0.012 24.25 CO3-2 8.350e-11 7.453e-11 -10.078 -10.128 -0.049 -7.29 H(0) 1.871e-14 H2 9.357e-15 9.358e-15 -14.029 -14.029 0.000 28.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.038 -45.038 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 63 atm) CH4(g) -24.16 -27.20 -3.04 CH4 CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 H2(g) -10.90 -14.03 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 O2(g) -41.89 -45.04 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 5. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 81.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.94e-01 liters/mole P * Vm / RT: 0.77892 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.90 7.935e+01 0.805 2.447e+00 3.327e+00 8.800e-01 H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.740e-01 6.732e-01 ----------------------------Description of solution---------------------------- pH = 3.306 Charge balance pe = 2.091 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 362 Density (g/cm³) = 0.96649 Volume (L) = 1.06404 Viscosity (mPa s) = 0.28404 Activity of water = 0.989 Ionic strength (mol/kgw) = 5.092e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 6.740e-01 Temperature (°C) = 100.00 Pressure (atm) = 81.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.108738e+02 Total O = 5.678324e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.092e-04 4.947e-04 -3.293 -3.306 -0.013 0.00 OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27 H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 C(-4) 1.164e-28 CH4 1.164e-28 1.164e-28 -27.934 -27.934 0.000 40.96 C(4) 6.740e-01 CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66 (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 HCO3- 5.092e-04 4.943e-04 -3.293 -3.306 -0.013 24.32 CO3-2 8.545e-11 7.586e-11 -10.068 -10.120 -0.052 -7.04 H(0) 1.162e-14 H2 5.810e-15 5.811e-15 -14.236 -14.236 0.000 28.53 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.639 -44.639 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 81 atm) CH4(g) -24.88 -27.93 -3.05 CH4 CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 H2(g) -11.10 -14.24 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 O2(g) -41.49 -44.64 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 6. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 97.41 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.32e-01 liters/mole P * Vm / RT: 0.73772 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.98 9.555e+01 0.771 3.327e+00 4.230e+00 9.029e-01 H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.714e-01 7.703e-01 ----------------------------Description of solution---------------------------- pH = 3.276 Charge balance pe = 2.195 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 387 Density (g/cm³) = 0.96788 Volume (L) = 1.06668 Viscosity (mPa s) = 0.28451 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.461e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 7.714e-01 Temperature (°C) = 100.00 Pressure (atm) = 97.41 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108478e+02 Total O = 5.696443e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.461e-04 5.300e-04 -3.263 -3.276 -0.013 0.00 OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 C(-4) 3.337e-29 CH4 3.337e-29 3.338e-29 -28.477 -28.477 0.000 40.94 C(4) 7.714e-01 CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62 (CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23 HCO3- 5.461e-04 5.295e-04 -3.263 -3.276 -0.013 24.38 CO3-2 8.718e-11 7.710e-11 -10.060 -10.113 -0.053 -6.80 H(0) 8.159e-15 H2 4.079e-15 4.080e-15 -14.389 -14.389 0.000 28.52 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.345 -44.345 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 97 atm) CH4(g) -25.42 -28.48 -3.06 CH4 CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 H2(g) -11.25 -14.39 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 O2(g) -41.18 -44.35 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 7. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 112.79 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.91e-01 liters/mole P * Vm / RT: 0.70196 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.04 1.107e+02 0.741 4.230e+00 5.150e+00 9.205e-01 H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.512e-01 8.497e-01 ----------------------------Description of solution---------------------------- pH = 3.253 Charge balance pe = 2.035 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 408 Density (g/cm³) = 0.96910 Volume (L) = 1.06867 Viscosity (mPa s) = 0.28494 Activity of water = 0.986 Ionic strength (mol/kgw) = 5.754e-04 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.512e-01 Temperature (°C) = 100.00 Pressure (atm) = 112.79 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.108184e+02 Total O = 5.710869e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.754e-04 5.580e-04 -3.240 -3.253 -0.013 0.00 OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40 H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 C(-4) 1.028e-27 CH4 1.028e-27 1.028e-27 -26.988 -26.988 0.000 40.93 C(4) 8.512e-01 CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57 (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 HCO3- 5.754e-04 5.575e-04 -3.240 -3.254 -0.014 24.43 CO3-2 8.877e-11 7.826e-11 -10.052 -10.106 -0.055 -6.59 H(0) 1.862e-14 H2 9.308e-15 9.309e-15 -14.031 -14.031 0.000 28.52 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.075 -45.075 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 113 atm) CH4(g) -23.92 -26.99 -3.07 CH4 CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 H2(g) -10.89 -14.03 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 O2(g) -41.91 -45.07 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 8. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 127.46 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.61e-01 liters/mole P * Vm / RT: 0.67165 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.10 1.251e+02 0.714 5.150e+00 6.084e+00 9.337e-01 H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.180e-01 9.161e-01 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance pe = 2.091 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 424 Density (g/cm³) = 0.97021 Volume (L) = 1.07015 Viscosity (mPa s) = 0.28535 Activity of water = 0.985 Ionic strength (mol/kgw) = 5.996e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.180e-01 Temperature (°C) = 100.00 Pressure (atm) = 127.46 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.107856e+02 Total O = 5.722497e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.996e-04 5.812e-04 -3.222 -3.236 -0.014 0.00 OH- 1.123e-09 1.087e-09 -8.950 -8.964 -0.014 -6.46 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 C(-4) 5.296e-28 CH4 5.296e-28 5.297e-28 -27.276 -27.276 0.000 40.91 C(4) 9.180e-01 CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 HCO3- 5.996e-04 5.807e-04 -3.222 -3.236 -0.014 24.48 CO3-2 9.025e-11 7.938e-11 -10.045 -10.100 -0.056 -6.38 H(0) 1.536e-14 H2 7.682e-15 7.683e-15 -14.115 -14.114 0.000 28.51 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.920 -44.920 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 127 atm) CH4(g) -24.20 -27.28 -3.08 CH4 CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 H2(g) -10.96 -14.11 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 O2(g) -41.75 -44.92 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 9. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 141.77 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.40e-01 liters/mole P * Vm / RT: 0.64676 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.14 1.392e+02 0.689 6.084e+00 7.027e+00 9.432e-01 H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.752e-01 9.729e-01 ----------------------------Description of solution---------------------------- pH = 3.221 Charge balance pe = 2.134 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 438 Density (g/cm³) = 0.97124 Volume (L) = 1.07126 Viscosity (mPa s) = 0.28575 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.204e-04 Mass of water (kg) = 9.976e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.752e-01 Temperature (°C) = 100.00 Pressure (atm) = 141.77 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.107494e+02 Total O = 5.732053e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.204e-04 6.011e-04 -3.207 -3.221 -0.014 0.00 OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51 H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 C(-4) 3.275e-28 CH4 3.275e-28 3.275e-28 -27.485 -27.485 0.000 40.89 C(4) 9.752e-01 CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49 (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 HCO3- 6.204e-04 6.006e-04 -3.207 -3.221 -0.014 24.53 CO3-2 9.168e-11 8.048e-11 -10.038 -10.094 -0.057 -6.19 H(0) 1.332e-14 H2 6.661e-15 6.662e-15 -14.176 -14.176 0.000 28.50 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.807 -44.807 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 142 atm) CH4(g) -24.40 -27.48 -3.09 CH4 CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 H2(g) -11.02 -14.18 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 O2(g) -41.63 -44.81 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 10. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 156.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.23e-01 liters/mole P * Vm / RT: 0.62725 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.19 1.532e+02 0.666 7.027e+00 7.977e+00 9.498e-01 H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.026e+00 1.023e+00 ----------------------------Description of solution---------------------------- pH = 3.208 Charge balance pe = 1.940 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 451 Density (g/cm³) = 0.97222 Volume (L) = 1.07208 Viscosity (mPa s) = 0.28615 Activity of water = 0.984 Ionic strength (mol/kgw) = 6.391e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.026e+00 Temperature (°C) = 100.00 Pressure (atm) = 156.12 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107098e+02 Total O = 5.740115e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.391e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57 H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 C(-4) 1.514e-26 CH4 1.514e-26 1.514e-26 -25.820 -25.820 0.000 40.88 C(4) 1.026e+00 CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46 (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 HCO3- 6.391e-04 6.184e-04 -3.194 -3.209 -0.014 24.58 CO3-2 9.310e-11 8.159e-11 -10.031 -10.088 -0.057 -5.99 H(0) 3.404e-14 H2 1.702e-14 1.702e-14 -13.769 -13.769 0.000 28.50 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.634 -45.634 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 156 atm) CH4(g) -22.73 -25.82 -3.09 CH4 CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 H2(g) -10.61 -13.77 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 O2(g) -42.45 -45.63 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 11. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 170.91 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.10e-01 liters/mole P * Vm / RT: 0.61310 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.22 1.677e+02 0.645 7.977e+00 8.931e+00 9.542e-01 H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.072e+00 1.069e+00 ----------------------------Description of solution---------------------------- pH = 3.197 Charge balance pe = 1.967 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 462 Density (g/cm³) = 0.97320 Volume (L) = 1.07268 Viscosity (mPa s) = 0.28656 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.566e-04 Mass of water (kg) = 9.969e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.072e+00 Temperature (°C) = 100.00 Pressure (atm) = 170.91 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.106671e+02 Total O = 5.747138e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00 OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 C(-4) 1.176e-26 CH4 1.176e-26 1.176e-26 -25.930 -25.930 0.000 40.86 C(4) 1.072e+00 CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42 (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.63 CO3-2 9.456e-11 8.273e-11 -10.024 -10.082 -0.058 -5.79 H(0) 3.136e-14 H2 1.568e-14 1.568e-14 -13.805 -13.805 0.000 28.49 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.574 -45.574 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 171 atm) CH4(g) -22.83 -25.93 -3.10 CH4 CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 H2(g) -10.64 -13.80 -3.17 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 O2(g) -42.38 -45.57 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 12. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 186.59 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.92e-02 liters/mole P * Vm / RT: 0.60432 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.26 1.830e+02 0.624 8.931e+00 9.888e+00 9.569e-01 H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.116e+00 1.112e+00 ----------------------------Description of solution---------------------------- pH = 3.186 Charge balance pe = 1.927 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 474 Density (g/cm³) = 0.97420 Volume (L) = 1.07311 Viscosity (mPa s) = 0.28699 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.735e-04 Mass of water (kg) = 9.965e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.116e+00 Temperature (°C) = 100.00 Pressure (atm) = 186.59 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.106214e+02 Total O = 5.753479e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.735e-04 6.518e-04 -3.172 -3.186 -0.014 0.00 OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 C(-4) 3.048e-26 CH4 3.048e-26 3.049e-26 -25.516 -25.516 0.000 40.84 C(4) 1.116e+00 CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38 (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 HCO3- 6.735e-04 6.511e-04 -3.172 -3.186 -0.015 24.69 CO3-2 9.609e-11 8.395e-11 -10.017 -10.076 -0.059 -5.58 H(0) 3.906e-14 H2 1.953e-14 1.953e-14 -13.709 -13.709 0.000 28.48 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.777 -45.777 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 187 atm) CH4(g) -22.40 -25.52 -3.11 CH4 CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 H2(g) -10.53 -13.71 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 O2(g) -42.57 -45.78 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 13. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 203.65 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.04e-02 liters/mole P * Vm / RT: 0.60101 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.30 1.996e+02 0.603 9.888e+00 1.085e+01 9.582e-01 H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.158e+00 1.154e+00 ----------------------------Description of solution---------------------------- pH = 3.175 Charge balance pe = 2.045 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 485 Density (g/cm³) = 0.97525 Volume (L) = 1.07339 Viscosity (mPa s) = 0.28746 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.905e-04 Mass of water (kg) = 9.960e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.158e+00 Temperature (°C) = 100.00 Pressure (atm) = 203.65 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105729e+02 Total O = 5.759422e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.905e-04 6.680e-04 -3.161 -3.175 -0.014 0.00 OH- 1.040e-09 1.004e-09 -8.983 -8.998 -0.015 -6.75 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 C(-4) 4.229e-27 CH4 4.229e-27 4.230e-27 -26.374 -26.374 0.000 40.82 C(4) 1.158e+00 CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33 (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 HCO3- 6.905e-04 6.673e-04 -3.161 -3.176 -0.015 24.74 CO3-2 9.776e-11 8.528e-11 -10.010 -10.069 -0.059 -5.36 H(0) 2.340e-14 H2 1.170e-14 1.170e-14 -13.932 -13.932 0.000 28.48 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.345 -45.345 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 204 atm) CH4(g) -23.25 -26.37 -3.12 CH4 CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 H2(g) -10.75 -13.93 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 O2(g) -42.13 -45.35 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 14. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 222.60 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.30e-02 liters/mole P * Vm / RT: 0.60330 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.34 2.181e+02 0.583 1.085e+01 1.180e+01 9.584e-01 H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.201e+00 1.195e+00 ----------------------------Description of solution---------------------------- pH = 3.165 Charge balance pe = 9.644 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 496 Density (g/cm³) = 0.97639 Volume (L) = 1.07355 Viscosity (mPa s) = 0.28797 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.080e-04 Mass of water (kg) = 9.956e-01 Total alkalinity (eq/kg) = 1.213e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 100.00 Pressure (atm) = 222.60 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.105220e+02 Total O = 5.765197e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.080e-04 6.847e-04 -3.150 -3.165 -0.015 0.00 OH- 1.031e-09 9.951e-10 -8.987 -9.002 -0.015 -6.83 H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -87.076 -87.076 0.000 40.80 C(4) 1.201e+00 CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28 (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 HCO3- 7.080e-04 6.840e-04 -3.150 -3.165 -0.015 24.81 CO3-2 9.961e-11 8.677e-11 -10.002 -10.062 -0.060 -5.12 H(0) 1.532e-29 H2 7.659e-30 7.661e-30 -29.116 -29.116 0.000 28.47 O(0) 2.037e-15 O2 1.019e-15 1.019e-15 -14.992 -14.992 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 223 atm) CH4(g) -83.94 -87.08 -3.13 CH4 CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 H2(g) -25.93 -29.12 -3.19 H2 H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 O2(g) -11.77 -14.99 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 15. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 244.02 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.67e-02 liters/mole P * Vm / RT: 0.61142 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.38 2.389e+02 0.563 1.180e+01 1.276e+01 9.578e-01 H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.244e+00 1.238e+00 ----------------------------Description of solution---------------------------- pH = 3.153 Charge balance pe = 2.372 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 508 Density (g/cm³) = 0.97763 Volume (L) = 1.07359 Viscosity (mPa s) = 0.28856 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.266e-04 Mass of water (kg) = 9.951e-01 Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.244e+00 Temperature (°C) = 100.00 Pressure (atm) = 244.02 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 Total H = 1.104690e+02 Total O = 5.770992e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.266e-04 7.024e-04 -3.139 -3.153 -0.015 0.00 OH- 1.023e-09 9.872e-10 -8.990 -9.006 -0.015 -6.91 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 C(-4) 1.564e-29 CH4 1.564e-29 1.564e-29 -28.806 -28.806 0.000 40.78 C(4) 1.244e+00 CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23 (CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46 HCO3- 7.266e-04 7.016e-04 -3.139 -3.154 -0.015 24.88 CO3-2 1.017e-10 8.846e-11 -9.993 -10.053 -0.061 -4.84 H(0) 5.542e-15 H2 2.771e-15 2.771e-15 -14.557 -14.557 0.000 28.46 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.125 -44.125 0.000 33.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 244 atm) CH4(g) -25.66 -28.81 -3.14 CH4 CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 H2(g) -11.36 -14.56 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 O2(g) -40.90 -44.13 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 16. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 268.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.13e-02 liters/mole P * Vm / RT: 0.62568 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.42 2.628e+02 0.544 1.276e+01 1.372e+01 9.565e-01 H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.288e+00 1.281e+00 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance pe = 10.120 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 521 Density (g/cm³) = 0.97903 Volume (L) = 1.07352 Viscosity (mPa s) = 0.28922 Activity of water = 0.980 Ionic strength (mol/kgw) = 7.466e-04 Mass of water (kg) = 9.946e-01 Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.288e+00 Temperature (°C) = 100.00 Pressure (atm) = 268.56 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.104146e+02 Total O = 5.776968e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.466e-04 7.215e-04 -3.127 -3.142 -0.015 0.00 OH- 1.017e-09 9.809e-10 -8.993 -9.008 -0.016 -7.00 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -90.702 -90.702 0.000 40.75 C(4) 1.288e+00 CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17 (CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33 HCO3- 7.466e-04 7.207e-04 -3.127 -3.142 -0.015 24.95 CO3-2 1.041e-10 9.041e-11 -9.983 -10.044 -0.061 -4.53 H(0) 1.819e-30 H2 9.095e-31 9.097e-31 -30.041 -30.041 0.000 28.45 O(0) 1.332e-13 O2 6.659e-14 6.660e-14 -13.177 -13.177 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 269 atm) CH4(g) -87.54 -90.70 -3.16 CH4 CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 H2(g) -26.83 -30.04 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 O2(g) -9.94 -13.18 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 17. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 296.94 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.67e-02 liters/mole P * Vm / RT: 0.64648 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.46 2.905e+02 0.525 1.372e+01 1.467e+01 9.547e-01 H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.334e+00 1.327e+00 ----------------------------Description of solution---------------------------- pH = 3.129 Charge balance pe = 10.141 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 535 Density (g/cm³) = 0.98059 Volume (L) = 1.07333 Viscosity (mPa s) = 0.28999 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.685e-04 Mass of water (kg) = 9.941e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.334e+00 Temperature (°C) = 100.00 Pressure (atm) = 296.94 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 63 Total H = 1.103592e+02 Total O = 5.783264e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.685e-04 7.424e-04 -3.114 -3.129 -0.015 0.00 OH- 1.012e-09 9.761e-10 -8.995 -9.010 -0.016 -7.10 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -90.769 -90.769 0.000 40.72 C(4) 1.334e+00 CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10 (CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19 HCO3- 7.685e-04 7.416e-04 -3.114 -3.130 -0.016 25.04 CO3-2 1.069e-10 9.267e-11 -9.971 -10.033 -0.062 -4.18 H(0) 1.707e-30 H2 8.536e-31 8.537e-31 -30.069 -30.069 0.000 28.44 O(0) 1.439e-13 O2 7.193e-14 7.194e-14 -13.143 -13.143 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 297 atm) CH4(g) -87.59 -90.77 -3.18 CH4 CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 H2(g) -26.85 -30.07 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 O2(g) -9.89 -13.14 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 18. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 329.97 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.26e-02 liters/mole P * Vm / RT: 0.67434 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.51 3.227e+02 0.507 1.467e+01 1.563e+01 9.524e-01 H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.383e+00 1.374e+00 ----------------------------Description of solution---------------------------- pH = 3.116 Charge balance pe = 10.147 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 550 Density (g/cm³) = 0.98238 Volume (L) = 1.07300 Viscosity (mPa s) = 0.29088 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.929e-04 Mass of water (kg) = 9.936e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 100.00 Pressure (atm) = 329.97 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 69 Total H = 1.103035e+02 Total O = 5.790005e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.929e-04 7.657e-04 -3.101 -3.116 -0.015 0.00 OH- 1.010e-09 9.733e-10 -8.996 -9.012 -0.016 -7.21 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -90.720 -90.720 0.000 40.69 C(4) 1.383e+00 CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02 (CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03 HCO3- 7.929e-04 7.648e-04 -3.101 -3.116 -0.016 25.15 CO3-2 1.102e-10 9.534e-11 -9.958 -10.021 -0.063 -3.79 H(0) 1.708e-30 H2 8.538e-31 8.540e-31 -30.069 -30.069 0.000 28.43 O(0) 1.357e-13 O2 6.785e-14 6.786e-14 -13.168 -13.168 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 330 atm) CH4(g) -87.53 -90.72 -3.19 CH4 CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 H2(g) -26.84 -30.07 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 O2(g) -9.90 -13.17 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 19. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 368.63 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.90e-02 liters/mole P * Vm / RT: 0.70992 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.56 3.603e+02 0.491 1.563e+01 1.658e+01 9.497e-01 H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.434e+00 1.424e+00 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance pe = 10.166 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 567 Density (g/cm³) = 0.98441 Volume (L) = 1.07253 Viscosity (mPa s) = 0.29192 Activity of water = 0.978 Ionic strength (mol/kgw) = 8.203e-04 Mass of water (kg) = 9.931e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.434e+00 Temperature (°C) = 100.00 Pressure (atm) = 368.63 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 76 Total H = 1.102484e+02 Total O = 5.797304e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.203e-04 7.917e-04 -3.086 -3.101 -0.015 0.00 OH- 1.010e-09 9.727e-10 -8.996 -9.012 -0.016 -7.34 H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -90.756 -90.756 0.000 40.65 C(4) 1.434e+00 CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92 (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 HCO3- 8.203e-04 7.908e-04 -3.086 -3.102 -0.016 25.26 CO3-2 1.140e-10 9.848e-11 -9.943 -10.007 -0.064 -3.33 H(0) 1.620e-30 H2 8.102e-31 8.104e-31 -30.091 -30.091 0.000 28.41 O(0) 1.409e-13 O2 7.044e-14 7.045e-14 -13.152 -13.152 0.000 32.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 369 atm) CH4(g) -87.54 -90.76 -3.22 CH4 CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 H2(g) -26.84 -30.09 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 O2(g) -9.87 -13.15 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 20. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 414.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.58e-02 liters/mole P * Vm / RT: 0.75401 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.61 4.046e+02 0.477 1.658e+01 1.752e+01 9.467e-01 H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.489e+00 1.478e+00 ----------------------------Description of solution---------------------------- pH = 3.086 Charge balance pe = 10.175 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 586 Density (g/cm³) = 0.98675 Volume (L) = 1.07187 Viscosity (mPa s) = 0.29313 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.513e-04 Mass of water (kg) = 9.926e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.489e+00 Temperature (°C) = 100.00 Pressure (atm) = 414.00 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 84 Total H = 1.101946e+02 Total O = 5.805267e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.513e-04 8.212e-04 -3.070 -3.086 -0.016 0.00 OH- 1.013e-09 9.751e-10 -8.994 -9.011 -0.016 -7.50 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -90.714 -90.714 0.000 40.60 C(4) 1.489e+00 CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82 (CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64 HCO3- 8.513e-04 8.202e-04 -3.070 -3.086 -0.016 25.40 CO3-2 1.186e-10 1.022e-10 -9.926 -9.991 -0.065 -2.81 H(0) 1.603e-30 H2 8.014e-31 8.015e-31 -30.096 -30.096 0.000 28.40 O(0) 1.331e-13 O2 6.656e-14 6.658e-14 -13.177 -13.177 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 414 atm) CH4(g) -87.47 -90.71 -3.24 CH4 CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 H2(g) -26.83 -30.10 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 O2(g) -9.87 -13.18 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 21. Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 467.40 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.29e-02 liters/mole P * Vm / RT: 0.80760 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.66 4.566e+02 0.465 1.752e+01 1.847e+01 9.435e-01 H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.546e+00 1.534e+00 ----------------------------Description of solution---------------------------- pH = 3.068 Charge balance pe = 10.188 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 607 Density (g/cm³) = 0.98943 Volume (L) = 1.07102 Viscosity (mPa s) = 0.29456 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.866e-04 Mass of water (kg) = 9.922e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.546e+00 Temperature (°C) = 100.00 Pressure (atm) = 467.40 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 93 Total H = 1.101431e+02 Total O = 5.813993e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.866e-04 8.548e-04 -3.052 -3.068 -0.016 0.00 OH- 1.020e-09 9.812e-10 -8.992 -9.008 -0.017 -7.67 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -90.699 -90.699 0.000 40.55 C(4) 1.546e+00 CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70 (CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40 HCO3- 8.866e-04 8.537e-04 -3.052 -3.069 -0.016 25.55 CO3-2 1.240e-10 1.066e-10 -9.906 -9.972 -0.066 -2.21 H(0) 1.552e-30 H2 7.762e-31 7.763e-31 -30.110 -30.110 0.000 28.38 O(0) 1.294e-13 O2 6.471e-14 6.472e-14 -13.189 -13.189 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 467 atm) CH4(g) -87.43 -90.70 -3.27 CH4 CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465 H2(g) -26.82 -30.11 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 O2(g) -9.86 -13.19 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 530.35 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.03e-02 liters/mole P * Vm / RT: 0.87191 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.71 5.181e+02 0.456 1.847e+01 1.941e+01 9.401e-01 H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.607e+00 1.594e+00 ----------------------------Description of solution---------------------------- pH = 3.049 Charge balance pe = 11.402 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 631 Density (g/cm³) = 0.99251 Volume (L) = 1.06991 Viscosity (mPa s) = 0.29623 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.272e-04 Mass of water (kg) = 9.917e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 100.00 Pressure (atm) = 530.35 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 41 (142 overall) Total H = 1.100951e+02 Total O = 5.823577e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.272e-04 8.934e-04 -3.033 -3.049 -0.016 0.00 OH- 1.032e-09 9.921e-10 -8.986 -9.003 -0.017 -7.86 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -100.276 -100.276 0.000 40.49 C(4) 1.607e+00 CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56 (CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12 HCO3- 9.272e-04 8.922e-04 -3.033 -3.050 -0.017 25.73 CO3-2 1.305e-10 1.119e-10 -9.884 -9.951 -0.067 -1.54 H(0) 5.978e-33 H2 2.989e-33 2.990e-33 -32.524 -32.524 0.000 28.35 O(0) 7.833e-09 O2 3.916e-09 3.917e-09 -8.407 -8.407 0.000 32.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 530 atm) CH4(g) -96.97 -100.28 -3.31 CH4 CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 H2(g) -29.21 -32.52 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 O2(g) -5.05 -8.41 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. 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 temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 604.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole P * Vm / RT: 0.94841 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.77 5.908e+02 0.452 1.941e+01 2.034e+01 9.365e-01 H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.672e+00 1.658e+00 ----------------------------Description of solution---------------------------- pH = 3.028 Charge balance pe = 11.422 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 659 Density (g/cm³) = 0.99605 Volume (L) = 1.06852 Viscosity (mPa s) = 0.29820 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.741e-04 Mass of water (kg) = 9.913e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.672e+00 Temperature (°C) = 100.00 Pressure (atm) = 604.71 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 (136 overall) Total H = 1.100517e+02 Total O = 5.834106e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.741e-04 9.379e-04 -3.011 -3.028 -0.016 0.00 OH- 1.050e-09 1.009e-09 -8.979 -8.996 -0.017 -8.07 H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -100.295 -100.295 0.000 40.42 C(4) 1.672e+00 CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41 (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 HCO3- 9.741e-04 9.366e-04 -3.011 -3.028 -0.017 25.93 CO3-2 1.383e-10 1.182e-10 -9.859 -9.927 -0.068 -0.77 H(0) 5.609e-33 H2 2.804e-33 2.805e-33 -32.552 -32.552 0.000 28.33 O(0) 7.836e-09 O2 3.918e-09 3.919e-09 -8.407 -8.407 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 605 atm) CH4(g) -96.94 -100.29 -3.35 CH4 CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 H2(g) -29.21 -32.55 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 O2(g) -5.02 -8.41 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 692.70 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.59e-02 liters/mole P * Vm / RT: 1.03894 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.83 6.768e+02 0.452 2.034e+01 2.128e+01 9.328e-01 H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.740e+00 1.725e+00 ----------------------------Description of solution---------------------------- pH = 3.005 Charge balance pe = 11.444 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 690 Density (g/cm³) = 1.00012 Volume (L) = 1.06679 Viscosity (mPa s) = 0.30053 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.029e-03 Mass of water (kg) = 9.910e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.740e+00 Temperature (°C) = 100.00 Pressure (atm) = 692.70 Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.100142e+02 Total O = 5.845662e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.029e-03 9.897e-04 -2.988 -3.005 -0.017 0.00 OH- 1.078e-09 1.035e-09 -8.967 -8.985 -0.018 -8.32 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -100.318 -100.318 0.000 40.34 C(4) 1.740e+00 CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23 (CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46 HCO3- 1.029e-03 9.883e-04 -2.988 -3.005 -0.017 26.15 CO3-2 1.477e-10 1.258e-10 -9.831 -9.900 -0.069 0.10 H(0) 5.203e-33 H2 2.602e-33 2.602e-33 -32.585 -32.585 0.000 28.30 O(0) 7.839e-09 O2 3.919e-09 3.920e-09 -8.407 -8.407 0.000 32.04 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 693 atm) CH4(g) -96.92 -100.32 -3.40 CH4 CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 H2(g) -29.21 -32.58 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 O2(g) -4.98 -8.41 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 797.06 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.40e-02 liters/mole P * Vm / RT: 1.14576 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.89 7.790e+02 0.459 2.128e+01 2.220e+01 9.292e-01 H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.812e+00 1.796e+00 ----------------------------Description of solution---------------------------- pH = 2.979 Charge balance pe = 11.469 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 727 Density (g/cm³) = 1.00480 Volume (L) = 1.06465 Viscosity (mPa s) = 0.30328 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.092e-03 Mass of water (kg) = 9.907e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.812e+00 Temperature (°C) = 100.00 Pressure (atm) = 797.06 Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 (134 overall) Total H = 1.099840e+02 Total O = 5.858320e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.092e-03 1.050e-03 -2.962 -2.979 -0.017 0.00 OH- 1.118e-09 1.072e-09 -8.952 -8.970 -0.018 -8.59 H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -100.349 -100.348 0.000 40.25 C(4) 1.812e+00 CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03 (CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06 HCO3- 1.092e-03 1.049e-03 -2.962 -2.979 -0.018 26.40 CO3-2 1.589e-10 1.350e-10 -9.799 -9.870 -0.071 1.07 H(0) 4.763e-33 H2 2.381e-33 2.382e-33 -32.623 -32.623 0.000 28.27 O(0) 7.841e-09 O2 3.920e-09 3.921e-09 -8.407 -8.407 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 797 atm) CH4(g) -96.89 -100.35 -3.46 CH4 CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 H2(g) -29.20 -32.62 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 O2(g) -4.93 -8.41 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 921.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.23e-02 liters/mole P * Vm / RT: 1.27174 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.95 9.007e+02 0.474 2.220e+01 2.313e+01 9.255e-01 H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.888e+00 1.870e+00 ----------------------------Description of solution---------------------------- pH = 2.950 Charge balance pe = 11.495 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 768 Density (g/cm³) = 1.01017 Volume (L) = 1.06205 Viscosity (mPa s) = 0.30654 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.168e-03 Mass of water (kg) = 9.905e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.888e+00 Temperature (°C) = 100.00 Pressure (atm) = 921.15 Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 (136 overall) Total H = 1.099625e+02 Total O = 5.872143e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.168e-03 1.122e-03 -2.933 -2.950 -0.018 0.00 OH- 1.174e-09 1.124e-09 -8.930 -8.949 -0.019 -8.89 H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -100.386 -100.386 0.000 40.15 C(4) 1.888e+00 CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81 (CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62 HCO3- 1.168e-03 1.120e-03 -2.933 -2.951 -0.018 26.69 CO3-2 1.726e-10 1.460e-10 -9.763 -9.836 -0.073 2.15 H(0) 4.289e-33 H2 2.145e-33 2.145e-33 -32.669 -32.669 0.000 28.24 O(0) 7.842e-09 O2 3.921e-09 3.922e-09 -8.407 -8.406 0.000 31.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 921 atm) CH4(g) -96.86 -100.39 -3.53 CH4 CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 H2(g) -29.20 -32.67 -3.47 H2 H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 O2(g) -4.88 -8.41 -3.53 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1069.23 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.07e-02 liters/mole P * Vm / RT: 1.42047 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.02 1.046e+03 0.500 2.313e+01 2.405e+01 9.220e-01 H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.967e+00 1.948e+00 ----------------------------Description of solution---------------------------- pH = 2.918 Charge balance pe = 11.525 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 817 Density (g/cm³) = 1.01630 Volume (L) = 1.05892 Viscosity (mPa s) = 0.31039 Activity of water = 0.970 Ionic strength (mol/kgw) = 1.258e-03 Mass of water (kg) = 9.904e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.967e+00 Temperature (°C) = 100.00 Pressure (atm) = 1069.23 Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 (138 overall) Total H = 1.099512e+02 Total O = 5.887177e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.257e-03 1.207e-03 -2.900 -2.918 -0.018 0.00 OH- 1.253e-09 1.199e-09 -8.902 -8.921 -0.019 -9.21 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -100.434 -100.434 0.000 40.04 C(4) 1.967e+00 CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56 (CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13 HCO3- 1.257e-03 1.205e-03 -2.900 -2.919 -0.019 27.00 CO3-2 1.893e-10 1.594e-10 -9.723 -9.798 -0.075 3.35 H(0) 3.788e-33 H2 1.894e-33 1.894e-33 -32.723 -32.723 0.000 28.20 O(0) 7.843e-09 O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1069 atm) CH4(g) -96.82 -100.43 -3.61 CH4 CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 H2(g) -29.19 -32.72 -3.53 H2 H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 O2(g) -4.82 -8.41 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 28. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. Using temperature 4. Using reaction 1. Reaction 1. 1.000e+00 moles of the following reaction have been added: Relative Reactant moles CO2 1.00000 Relative Element moles C 1.00000 O 2.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1246.74 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole P * Vm / RT: 1.59662 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01 H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.392e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.049e+00 2.029e+00 ----------------------------Description of solution---------------------------- pH = 2.883 Charge balance pe = 11.557 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 874 Density (g/cm³) = 1.02323 Volume (L) = 1.05524 Viscosity (mPa s) = 0.31493 Activity of water = 0.969 Ionic strength (mol/kgw) = 1.365e-03 Mass of water (kg) = 9.904e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 2.049e+00 Temperature (°C) = 100.00 Pressure (atm) = 1246.74 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 49 (150 overall) Total H = 1.099517e+02 Total O = 5.903441e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.365e-03 1.308e-03 -2.865 -2.883 -0.018 0.00 OH- 1.366e-09 1.306e-09 -8.864 -8.884 -0.020 -9.57 H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -100.492 -100.492 0.000 39.91 C(4) 2.049e+00 CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29 (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 HCO3- 1.365e-03 1.306e-03 -2.865 -2.884 -0.019 27.35 CO3-2 2.098e-10 1.757e-10 -9.678 -9.755 -0.077 4.67 H(0) 3.266e-33 H2 1.633e-33 1.634e-33 -32.787 -32.787 0.000 28.16 O(0) 7.843e-09 O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1247 atm) CH4(g) -96.78 -100.49 -3.71 CH4 CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 H2(g) -29.19 -32.79 -3.60 H2 H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 O2(g) -4.74 -8.41 -3.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------