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 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 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 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 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 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 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 = 14.672 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 171 Density (g/cm³) = 1.00156 Volume (L) = 1.01670 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 = 5.633686e+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 -120.320 -120.320 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 24.68 CO3-2 5.231e-11 4.758e-11 -10.281 -10.323 -0.041 -5.20 H(0) 1.160e-39 H2 5.802e-40 5.803e-40 -39.236 -39.236 0.000 28.60 O(0) 2.379e-14 O2 1.190e-14 1.190e-14 -13.925 -13.925 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 13 atm) CH4(g) -117.51 -120.32 -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) -11.03 -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 1.250e+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 7.505e-01 7.505e-01 ----------------------------Description of solution---------------------------- pH = 3.241 Charge balance pe = 14.782 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 230 Density (g/cm³) = 1.00523 Volume (L) = 1.02762 Activity of water = 0.987 Ionic strength (mol/kgw) = 5.901e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.505e-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 = 5.700522e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.901e-04 5.746e-04 -3.229 -3.241 -0.012 0.00 OH- 1.829e-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 -119.930 -119.930 0.000 35.49 C(4) 7.505e-01 CO2 7.304e-01 7.305e-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- 5.901e-04 5.742e-04 -3.229 -3.241 -0.012 24.70 CO3-2 5.388e-11 4.830e-11 -10.269 -10.316 -0.047 -5.07 H(0) 1.241e-39 H2 6.204e-40 6.205e-40 -39.207 -39.207 0.000 28.59 O(0) 2.004e-14 O2 1.002e-14 1.002e-14 -13.999 -13.999 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 26 atm) CH4(g) -117.11 -119.93 -2.82 CH4 CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862 H2(g) -36.09 -39.21 -3.11 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766 O2(g) -11.09 -14.00 -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 3.727e+01 0.803 1.250e+00 1.998e+00 7.486e-01 H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.570e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.002e+00 1.002e+00 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance pe = 14.823 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 267 Density (g/cm³) = 1.00802 Volume (L) = 1.03574 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.833e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.002e+00 Temperature (°C) = 25.00 Pressure (atm) = 37.31 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110073e+02 Total O = 5.750738e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.833e-04 6.641e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.641 -119.641 0.000 35.51 C(4) 1.002e+00 CO2 9.669e-01 9.671e-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 24.71 CO3-2 5.505e-11 4.897e-11 -10.259 -10.310 -0.051 -4.96 H(0) 1.351e-39 H2 6.754e-40 6.755e-40 -39.170 -39.170 0.000 28.59 O(0) 1.636e-14 O2 8.182e-15 8.183e-15 -14.087 -14.087 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 37 atm) CH4(g) -116.82 -119.64 -2.82 CH4 CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803 H2(g) -36.05 -39.17 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666 O2(g) -11.18 -14.09 -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: 0.68100 (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 5.499e-02 0.580 2.555e-03 3.300e-03 7.456e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.177e+00 1.177e+00 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance pe = 14.932 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 290 Density (g/cm³) = 1.01002 Volume (L) = 1.04129 Activity of water = 0.980 Ionic strength (mol/kgw) = 7.422e-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 = 5.785615e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.422e-04 7.206e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.164 -120.163 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- 7.422e-04 7.200e-04 -3.129 -3.143 -0.013 24.72 CO3-2 5.596e-11 4.954e-11 -10.252 -10.305 -0.053 -4.87 H(0) 9.533e-40 H2 4.767e-40 4.767e-40 -39.322 -39.322 0.000 28.58 O(0) 3.200e-14 O2 1.600e-14 1.600e-14 -13.796 -13.796 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 47 atm) CH4(g) -117.33 -120.16 -2.83 CH4 CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753 H2(g) -36.20 -39.32 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580 O2(g) -10.88 -13.80 -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: 0.60259 (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 9.776e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.288e+00 1.288e+00 ----------------------------Description of solution---------------------------- pH = 3.122 Charge balance pe = 14.957 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 304 Density (g/cm³) = 1.01134 Volume (L) = 1.04475 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.783e-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 = 5.807770e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.783e-04 7.552e-04 -3.109 -3.122 -0.013 0.00 OH- 1.421e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.170 -120.170 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- 7.783e-04 7.545e-04 -3.109 -3.122 -0.014 24.73 CO3-2 5.663e-11 4.999e-11 -10.247 -10.301 -0.054 -4.79 H(0) 9.229e-40 H2 4.615e-40 4.615e-40 -39.336 -39.336 0.000 28.58 O(0) 3.347e-14 O2 1.673e-14 1.674e-14 -13.776 -13.776 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 55 atm) CH4(g) -117.33 -120.17 -2.84 CH4 CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713 H2(g) -36.21 -39.34 -3.13 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507 O2(g) -10.86 -13.78 -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 = 14.963 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 312 Density (g/cm³) = 1.01214 Volume (L) = 1.04668 Activity of water = 0.978 Ionic strength (mol/kgw) = 7.989e-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 = 5.820410e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.989e-04 7.749e-04 -3.098 -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) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.109 -120.109 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- 7.989e-04 7.741e-04 -3.098 -3.111 -0.014 24.74 CO3-2 5.708e-11 5.032e-11 -10.244 -10.298 -0.055 -4.74 H(0) 9.402e-40 H2 4.701e-40 4.702e-40 -39.328 -39.328 0.000 28.58 O(0) 3.181e-14 O2 1.591e-14 1.591e-14 -13.798 -13.798 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 60 atm) CH4(g) -117.27 -120.11 -2.84 CH4 CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685 H2(g) -36.20 -39.33 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448 O2(g) -10.87 -13.80 -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: 0.46201 (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 7.090e-03 1.561e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.383e+00 1.383e+00 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance pe = 14.952 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 316 Density (g/cm³) = 1.01257 Volume (L) = 1.04759 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.092e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.383e+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 = 5.826571e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.092e-04 7.848e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -119.968 -119.968 0.000 35.54 C(4) 1.383e+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- 8.092e-04 7.840e-04 -3.092 -3.106 -0.014 24.74 CO3-2 5.735e-11 5.052e-11 -10.241 -10.297 -0.055 -4.71 H(0) 1.011e-39 H2 5.055e-40 5.056e-40 -39.296 -39.296 0.000 28.58 O(0) 2.729e-14 O2 1.364e-14 1.365e-14 -13.865 -13.865 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 64 atm) CH4(g) -117.13 -119.97 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667 H2(g) -36.16 -39.30 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401 O2(g) -10.94 -13.87 -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: 0.40193 (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 7.090e-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 = 14.979 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01273 Volume (L) = 1.04788 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.131e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.216e-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 = 5.828682e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.131e-04 7.885e-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 -120.169 -120.169 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- 8.131e-04 7.877e-04 -3.090 -3.104 -0.014 24.74 CO3-2 5.746e-11 5.060e-11 -10.241 -10.296 -0.055 -4.70 H(0) 8.981e-40 H2 4.490e-40 4.491e-40 -39.348 -39.348 0.000 28.58 O(0) 3.447e-14 O2 1.723e-14 1.724e-14 -13.764 -13.764 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.33 -120.17 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658 H2(g) -36.21 -39.35 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364 O2(g) -10.84 -13.76 -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 = 15.000 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01275 Volume (L) = 1.04787 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.135e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.216e-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 = 44 Total H = 1.109899e+02 Total O = 5.828652e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.135e-04 7.888e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -120.330 -120.330 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- 8.135e-04 7.880e-04 -3.090 -3.103 -0.014 24.74 CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 H(0) 8.179e-40 H2 4.090e-40 4.090e-40 -39.388 -39.388 0.000 28.58 O(0) 4.154e-14 O2 2.077e-14 2.077e-14 -13.683 -13.683 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.49 -120.33 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 H2(g) -36.25 -39.39 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334 O2(g) -10.76 -13.68 -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 1.390e-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 = 15.010 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01274 Volume (L) = 1.04780 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.133e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.216e-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 = 43 Total H = 1.109846e+02 Total O = 5.828263e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.133e-04 7.887e-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 -120.413 -120.413 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- 8.133e-04 7.879e-04 -3.090 -3.104 -0.014 24.74 CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 H(0) 7.801e-40 H2 3.900e-40 3.901e-40 -39.409 -39.409 0.000 28.58 O(0) 4.567e-14 O2 2.283e-14 2.284e-14 -13.641 -13.641 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.57 -120.41 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 H2(g) -36.28 -39.41 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306 O2(g) -10.71 -13.64 -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 1.390e-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 = 15.030 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01273 Volume (L) = 1.04769 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.129e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.216e-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 = 5.827670e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.129e-04 7.883e-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 -120.573 -120.573 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- 8.129e-04 7.875e-04 -3.090 -3.104 -0.014 24.74 CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 H(0) 7.117e-40 H2 3.558e-40 3.559e-40 -39.449 -39.449 0.000 28.58 O(0) 5.487e-14 O2 2.743e-14 2.744e-14 -13.562 -13.562 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.73 -120.57 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 H2(g) -36.32 -39.45 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281 O2(g) -10.63 -13.56 -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 = 15.015 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01271 Volume (L) = 1.04756 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.124e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.216e-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 = 5.826897e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.124e-04 7.877e-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 -120.462 -120.461 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- 8.124e-04 7.870e-04 -3.090 -3.104 -0.014 24.74 CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 H(0) 7.590e-40 H2 3.795e-40 3.796e-40 -39.421 -39.421 0.000 28.58 O(0) 4.824e-14 O2 2.412e-14 2.413e-14 -13.618 -13.618 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.62 -120.46 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656 H2(g) -36.29 -39.42 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258 O2(g) -10.69 -13.62 -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 = 15.017 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01269 Volume (L) = 1.04740 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.117e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.216e-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 = 5.826007e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.117e-04 7.871e-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 -120.480 -120.480 0.000 35.54 C(4) 1.390e+00 CO2 1.324e+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- 8.117e-04 7.863e-04 -3.091 -3.104 -0.014 24.74 CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 H(0) 7.512e-40 H2 3.756e-40 3.757e-40 -39.425 -39.425 0.000 28.58 O(0) 4.926e-14 O2 2.463e-14 2.463e-14 -13.609 -13.608 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.64 -120.48 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 H2(g) -36.29 -39.43 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237 O2(g) -10.68 -13.61 -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 = 15.005 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01267 Volume (L) = 1.04724 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.110e-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 = 5.825079e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.110e-04 7.865e-04 -3.091 -3.104 -0.013 0.00 OH- 1.375e-11 1.332e-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 -120.387 -120.387 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- 8.110e-04 7.857e-04 -3.091 -3.105 -0.014 24.74 CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 H(0) 7.931e-40 H2 3.965e-40 3.966e-40 -39.402 -39.402 0.000 28.58 O(0) 4.420e-14 O2 2.210e-14 2.210e-14 -13.656 -13.656 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.54 -120.39 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 H2(g) -36.27 -39.40 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218 O2(g) -10.73 -13.66 -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: 0.19493 (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 = 14.969 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 317 Density (g/cm³) = 1.01265 Volume (L) = 1.04709 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.105e-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 = 5.824194e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.105e-04 7.860e-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 -120.101 -120.101 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- 8.105e-04 7.852e-04 -3.091 -3.105 -0.014 24.74 CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 H(0) 9.354e-40 H2 4.677e-40 4.678e-40 -39.330 -39.330 0.000 28.58 O(0) 3.178e-14 O2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -117.26 -120.10 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 H2(g) -36.20 -39.33 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200 O2(g) -10.87 -13.80 -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: 0.18148 (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 = 14.928 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 316 Density (g/cm³) = 1.01264 Volume (L) = 1.04695 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.103e-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 = 5.823435e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.103e-04 7.857e-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 -119.773 -119.773 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- 8.103e-04 7.850e-04 -3.091 -3.105 -0.014 24.74 CO3-2 5.745e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 H(0) 1.130e-39 H2 5.648e-40 5.649e-40 -39.248 -39.248 0.000 28.58 O(0) 2.180e-14 O2 1.090e-14 1.090e-14 -13.963 -13.963 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) CH4(g) -116.93 -119.77 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 H2(g) -36.11 -39.25 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185 O2(g) -11.04 -13.96 -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 1.393e+00 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance pe = 14.909 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 318 Density (g/cm³) = 1.01297 Volume (L) = 1.04694 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.155e-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 = 5.824807e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.155e-04 7.907e-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 -119.601 -119.601 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- 8.155e-04 7.900e-04 -3.089 -3.102 -0.014 24.75 CO3-2 5.784e-11 5.093e-11 -10.238 -10.293 -0.055 -4.65 H(0) 1.240e-39 H2 6.199e-40 6.200e-40 -39.208 -39.208 0.000 28.57 O(0) 1.788e-14 O2 8.941e-15 8.943e-15 -14.049 -14.049 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 70 atm) CH4(g) -116.76 -119.60 -2.85 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613 H2(g) -36.07 -39.21 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159 O2(g) -11.12 -14.05 -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: 80.19 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 1.409e+00 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance pe = 14.943 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 322 Density (g/cm³) = 1.01354 Volume (L) = 1.04694 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.245e-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) = 80.19 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.109101e+02 Total O = 5.827394e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.245e-04 7.994e-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 -119.838 -119.838 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- 8.245e-04 7.986e-04 -3.084 -3.098 -0.014 24.76 CO3-2 5.854e-11 5.151e-11 -10.233 -10.288 -0.056 -4.57 H(0) 1.070e-39 H2 5.352e-40 5.353e-40 -39.271 -39.271 0.000 28.57 O(0) 2.349e-14 O2 1.174e-14 1.175e-14 -13.930 -13.930 0.000 30.29 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 80 atm) CH4(g) -116.99 -119.84 -2.85 CH4 CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552 H2(g) -36.13 -39.27 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132 O2(g) -11.00 -13.93 -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 = 14.947 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 327 Density (g/cm³) = 1.01434 Volume (L) = 1.04689 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.370e-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 = 50 Total H = 1.108973e+02 Total O = 5.830878e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.370e-04 8.113e-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 -119.815 -119.815 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- 8.370e-04 8.105e-04 -3.077 -3.091 -0.014 24.77 CO3-2 5.957e-11 5.238e-11 -10.225 -10.281 -0.056 -4.44 H(0) 1.069e-39 H2 5.343e-40 5.344e-40 -39.272 -39.272 0.000 28.56 O(0) 2.286e-14 O2 1.143e-14 1.143e-14 -13.942 -13.942 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 94 atm) CH4(g) -116.95 -119.82 -2.86 CH4 CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485 H2(g) -36.12 -39.27 -3.15 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107 O2(g) -11.00 -13.94 -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 1.455e+00 ----------------------------Description of solution---------------------------- pH = 3.082 Charge balance pe = 14.973 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 333 Density (g/cm³) = 1.01543 Volume (L) = 1.04675 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.535e-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 = 5.835282e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.535e-04 8.271e-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 -119.963 -119.962 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- 8.535e-04 8.262e-04 -3.069 -3.083 -0.014 24.79 CO3-2 6.101e-11 5.359e-11 -10.215 -10.271 -0.056 -4.27 H(0) 9.623e-40 H2 4.812e-40 4.813e-40 -39.318 -39.318 0.000 28.55 O(0) 2.702e-14 O2 1.351e-14 1.351e-14 -13.869 -13.869 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 114 atm) CH4(g) -117.09 -119.96 -2.87 CH4 CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420 H2(g) -36.16 -39.32 -3.16 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085 O2(g) -10.92 -13.87 -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: 0.29361 (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 1.487e+00 1.486e+00 ----------------------------Description of solution---------------------------- pH = 3.072 Charge balance pe = 14.984 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 342 Density (g/cm³) = 1.01684 Volume (L) = 1.04647 Activity of water = 0.975 Ionic strength (mol/kgw) = 8.748e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.487e+00 Temperature (°C) = 25.00 Pressure (atm) = 140.69 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 75 Total H = 1.108703e+02 Total O = 5.840622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.748e-04 8.475e-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 -119.975 -119.975 0.000 35.64 C(4) 1.487e+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- 8.748e-04 8.466e-04 -3.058 -3.072 -0.014 24.81 CO3-2 6.297e-11 5.524e-11 -10.201 -10.258 -0.057 -4.04 H(0) 9.311e-40 H2 4.655e-40 4.656e-40 -39.332 -39.332 0.000 28.54 O(0) 2.728e-14 O2 1.364e-14 1.364e-14 -13.865 -13.865 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 141 atm) CH4(g) -117.08 -119.97 -2.89 CH4 CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361 H2(g) -36.16 -39.33 -3.17 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066 O2(g) -10.90 -13.87 -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: 175.51 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.86e-02 liters/mole P * Vm / RT: 0.34895 (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 1.520e+00 ----------------------------Description of solution---------------------------- pH = 3.059 Charge balance pe = 16.042 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 353 Density (g/cm³) = 1.01865 Volume (L) = 1.04600 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.019e-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) = 175.51 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.108565e+02 Total O = 5.846909e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.019e-04 8.734e-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 -128.346 -128.346 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- 9.019e-04 8.725e-04 -3.045 -3.059 -0.014 24.84 CO3-2 6.560e-11 5.744e-11 -10.183 -10.241 -0.058 -3.74 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.439 -41.439 0.000 28.53 O(0) 4.150e-10 O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 176 atm) CH4(g) -125.43 -128.35 -2.91 CH4 CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310 H2(g) -38.25 -41.44 -3.19 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052 O2(g) -6.70 -9.68 -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: 220.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.65e-02 liters/mole P * Vm / RT: 0.41878 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.34 2.197e+02 0.270 2.048e+01 2.144e+01 9.591e-01 H2O(g) -0.14 7.217e-01 0.050 7.795e-02 7.044e-02 -7.514e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.563e+00 1.561e+00 ----------------------------Description of solution---------------------------- pH = 3.043 Charge balance pe = 16.057 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 366 Density (g/cm³) = 1.02094 Volume (L) = 1.04556 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.364e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.563e+00 Temperature (°C) = 25.00 Pressure (atm) = 220.38 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.108716e+02 Total O = 5.855845e+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 -128.356 -128.356 0.000 35.73 C(4) 1.563e+00 CO2 1.482e+00 1.482e+00 0.171 0.171 0.000 34.33 (CO2)2 4.031e-02 4.032e-02 -1.395 -1.394 0.000 68.66 HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.88 CO3-2 6.907e-11 6.035e-11 -10.161 -10.219 -0.059 -3.37 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.460 -41.460 0.000 28.51 O(0) 4.149e-10 O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 220 atm) CH4(g) -125.42 -128.36 -2.94 CH4 CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.7 atm, phi 0.270 H2(g) -38.25 -41.46 -3.21 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.7 atm, phi 0.050 O2(g) -6.67 -9.68 -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: 277.37 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.45e-02 liters/mole P * Vm / RT: 0.50490 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.44 2.766e+02 0.238 2.144e+01 2.239e+01 9.546e-01 H2O(g) -0.12 7.515e-01 0.050 7.044e-02 6.083e-02 -9.604e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.609e+00 1.607e+00 ----------------------------Description of solution---------------------------- pH = 3.023 Charge balance pe = 16.075 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 383 Density (g/cm³) = 1.02375 Volume (L) = 1.04480 Activity of water = 0.973 Ionic strength (mol/kgw) = 9.794e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.609e+00 Temperature (°C) = 25.00 Pressure (atm) = 277.37 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.108908e+02 Total O = 5.865883e+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- 1.365e-11 1.318e-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 -128.371 -128.371 0.000 35.80 C(4) 1.609e+00 CO2 1.522e+00 1.523e+00 0.183 0.183 0.000 34.30 (CO2)2 4.255e-02 4.256e-02 -1.371 -1.371 0.000 68.61 HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.93 CO3-2 7.361e-11 6.415e-11 -10.133 -10.193 -0.060 -2.91 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.486 -41.486 0.000 28.48 O(0) 4.148e-10 O2 2.074e-10 2.075e-10 -9.683 -9.683 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 277 atm) CH4(g) -125.39 -128.37 -2.98 CH4 CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.6 atm, phi 0.238 H2(g) -38.25 -41.49 -3.24 H2 H2O(g) -1.43 -0.01 1.42 H2O Pressure 0.8 atm, phi 0.050 O2(g) -6.64 -9.68 -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: 349.34 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.27e-02 liters/mole P * Vm / RT: 0.61027 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.54 3.486e+02 0.215 2.239e+01 2.334e+01 9.508e-01 H2O(g) -0.10 7.907e-01 0.050 6.083e-02 5.296e-02 -7.875e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.658e+00 1.656e+00 ----------------------------Description of solution---------------------------- pH = 3.001 Charge balance pe = 16.096 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 404 Density (g/cm³) = 1.02719 Volume (L) = 1.04355 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.033e-03 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.658e+00 Temperature (°C) = 25.00 Pressure (atm) = 349.34 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.109065e+02 Total O = 5.876506e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.033e-03 9.988e-04 -2.986 -3.001 -0.015 0.00 OH- 1.372e-11 1.324e-11 -10.863 -10.878 -0.016 -2.93 H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.80 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.393 -128.393 0.000 35.87 C(4) 1.658e+00 CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 34.27 (CO2)2 4.505e-02 4.506e-02 -1.346 -1.346 0.000 68.54 HCO3- 1.033e-03 9.976e-04 -2.986 -3.001 -0.015 25.00 CO3-2 7.956e-11 6.913e-11 -10.099 -10.160 -0.061 -2.35 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.519 -41.519 0.000 28.46 O(0) 4.148e-10 O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 349 atm) CH4(g) -125.37 -128.39 -3.02 CH4 CO2(g) 1.88 0.20 -1.68 CO2 Pressure 348.6 atm, phi 0.215 H2(g) -38.24 -41.52 -3.28 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 0.8 atm, phi 0.050 O2(g) -6.61 -9.68 -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: 439.98 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.11e-02 liters/mole P * Vm / RT: 0.73890 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.64 4.391e+02 0.200 2.334e+01 2.429e+01 9.475e-01 H2O(g) -0.07 8.428e-01 0.050 5.296e-02 4.662e-02 -6.335e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.710e+00 1.708e+00 ----------------------------Description of solution---------------------------- pH = 2.973 Charge balance pe = 16.121 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 431 Density (g/cm³) = 1.03139 Volume (L) = 1.04165 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.101e-03 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.710e+00 Temperature (°C) = 25.00 Pressure (atm) = 439.98 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.109192e+02 Total O = 5.887637e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.101e-03 1.064e-03 -2.958 -2.973 -0.015 0.00 OH- 1.383e-11 1.333e-11 -10.859 -10.875 -0.016 -2.66 H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.73 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.423 -128.423 0.000 35.96 C(4) 1.710e+00 CO2 1.613e+00 1.614e+00 0.208 0.208 0.000 34.23 (CO2)2 4.778e-02 4.779e-02 -1.321 -1.321 0.000 68.46 HCO3- 1.101e-03 1.062e-03 -2.958 -2.974 -0.016 25.07 CO3-2 8.742e-11 7.568e-11 -10.058 -10.121 -0.063 -1.67 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.561 -41.560 0.000 28.42 O(0) 4.147e-10 O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 440 atm) CH4(g) -125.34 -128.42 -3.08 CH4 CO2(g) 1.94 0.21 -1.73 CO2 Pressure 439.1 atm, phi 0.200 H2(g) -38.24 -41.56 -3.32 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 0.8 atm, phi 0.050 O2(g) -6.56 -9.68 -3.12 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: 554.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.96e-02 liters/mole P * Vm / RT: 0.89608 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.74 5.533e+02 0.191 2.429e+01 2.524e+01 9.450e-01 H2O(g) -0.04 9.130e-01 0.050 4.662e-02 4.165e-02 -4.977e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.765e+00 1.763e+00 ----------------------------Description of solution---------------------------- pH = 2.941 Charge balance pe = 16.151 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 464 Density (g/cm³) = 1.03647 Volume (L) = 1.03897 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.188e-03 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.765e+00 Temperature (°C) = 25.00 Pressure (atm) = 554.19 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.109291e+02 Total O = 5.899133e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.188e-03 1.146e-03 -2.925 -2.941 -0.016 0.00 OH- 1.399e-11 1.347e-11 -10.854 -10.871 -0.016 -2.34 H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.65 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -128.464 -128.464 0.000 36.06 C(4) 1.765e+00 CO2 1.662e+00 1.663e+00 0.221 0.221 0.000 34.18 (CO2)2 5.072e-02 5.074e-02 -1.295 -1.295 0.000 68.36 HCO3- 1.188e-03 1.145e-03 -2.925 -2.941 -0.016 25.16 CO3-2 9.788e-11 8.435e-11 -10.009 -10.074 -0.065 -0.86 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -41.613 -41.613 0.000 28.38 O(0) 4.147e-10 O2 2.073e-10 2.074e-10 -9.683 -9.683 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 554 atm) CH4(g) -125.31 -128.46 -3.16 CH4 CO2(g) 2.02 0.22 -1.80 CO2 Pressure 553.3 atm, phi 0.191 H2(g) -38.23 -41.61 -3.38 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 0.9 atm, phi 0.050 O2(g) -6.50 -9.68 -3.18 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 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 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 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 6.931e-01 6.931e-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 3.069e-01 ----------------------------Description of solution---------------------------- pH = 3.402 Charge balance pe = 12.493 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 217 Density (g/cm³) = 0.99137 Volume (L) = 1.02222 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 = 5.611439e+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 -106.537 -106.537 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 25.71 CO3-2 7.500e-11 6.816e-11 -10.125 -10.166 -0.042 -5.20 H(0) 1.795e-35 H2 8.977e-36 8.978e-36 -35.047 -35.047 0.000 28.58 O(0) 2.755e-15 O2 1.378e-15 1.378e-15 -14.861 -14.861 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 17 atm) CH4(g) -103.57 -106.54 -2.97 CH4 CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 H2(g) -31.90 -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 6.931e-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 5.477e-01 ----------------------------Description of solution---------------------------- pH = 3.277 Charge balance pe = 12.744 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 290 Density (g/cm³) = 0.99409 Volume (L) = 1.03007 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 = 28 Total H = 1.109981e+02 Total O = 5.659453e+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) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.306 -107.306 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 5.284e-04 -3.265 -3.277 -0.012 25.73 CO3-2 7.746e-11 6.940e-11 -10.111 -10.159 -0.048 -5.04 H(0) 9.886e-36 H2 4.943e-36 4.944e-36 -35.306 -35.306 0.000 28.57 O(0) 8.738e-15 O2 4.369e-15 4.369e-15 -14.360 -14.360 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 33 atm) CH4(g) -104.33 -107.31 -2.98 CH4 CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 H2(g) -32.15 -35.31 -3.15 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 O2(g) -11.31 -14.36 -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 7.284e-01 ----------------------------Description of solution---------------------------- pH = 3.215 Charge balance pe = 12.881 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 335 Density (g/cm³) = 0.99620 Volume (L) = 1.03583 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 = 26 Total H = 1.109943e+02 Total O = 5.695404e+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- 9.491e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.795 -107.795 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 25.75 CO3-2 7.933e-11 7.052e-11 -10.101 -10.152 -0.051 -4.90 H(0) 6.890e-36 H2 3.445e-36 3.445e-36 -35.463 -35.463 0.000 28.57 O(0) 1.739e-14 O2 8.695e-15 8.696e-15 -14.061 -14.061 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 47 atm) CH4(g) -104.81 -107.79 -2.99 CH4 CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 H2(g) -32.30 -35.46 -3.16 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 O2(g) -11.01 -14.06 -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: 0.70756 (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 8.587e-01 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance pe = 12.906 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 364 Density (g/cm³) = 0.99780 Volume (L) = 1.03988 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) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.109897e+02 Total O = 5.721227e+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 -10.068 -0.014 -3.87 H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.645 -107.645 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 25.77 CO3-2 8.082e-11 7.150e-11 -10.092 -10.146 -0.053 -4.78 H(0) 7.152e-36 H2 3.576e-36 3.576e-36 -35.447 -35.447 0.000 28.56 O(0) 1.569e-14 O2 7.844e-15 7.845e-15 -14.105 -14.105 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 59 atm) CH4(g) -104.65 -107.64 -2.99 CH4 CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 H2(g) -32.28 -35.45 -3.16 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 O2(g) -11.05 -14.11 -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: 0.64427 (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 2.882e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.500e-01 9.498e-01 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance pe = 12.978 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 384 Density (g/cm³) = 0.99898 Volume (L) = 1.04260 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.202e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 9.500e-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 = 5.739150e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.202e-04 6.986e-04 -3.143 -3.156 -0.013 0.00 OH- 8.429e-11 8.164e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.000 -107.999 0.000 37.37 C(4) 9.500e-01 CO2 8.898e-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- 7.202e-04 6.980e-04 -3.143 -3.156 -0.014 25.78 CO3-2 8.201e-11 7.233e-11 -10.086 -10.141 -0.055 -4.68 H(0) 5.648e-36 H2 2.824e-36 2.824e-36 -35.549 -35.549 0.000 28.55 O(0) 2.457e-14 O2 1.229e-14 1.229e-14 -13.911 -13.910 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 69 atm) CH4(g) -105.00 -108.00 -3.00 CH4 CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 H2(g) -32.38 -35.55 -3.17 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 O2(g) -10.84 -13.91 -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 = 12.976 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 397 Density (g/cm³) = 0.99985 Volume (L) = 1.04438 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.454e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.013e+00 Temperature (°C) = 50.00 Pressure (atm) = 77.91 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.109769e+02 Total O = 5.751280e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.454e-04 7.227e-04 -3.128 -3.141 -0.013 0.00 OH- 8.202e-11 7.940e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.847 -107.847 0.000 37.38 C(4) 1.013e+00 CO2 9.447e-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- 7.454e-04 7.220e-04 -3.128 -3.141 -0.014 25.80 CO3-2 8.296e-11 7.302e-11 -10.081 -10.137 -0.055 -4.60 H(0) 6.034e-36 H2 3.017e-36 3.017e-36 -35.520 -35.520 0.000 28.55 O(0) 2.113e-14 O2 1.056e-14 1.057e-14 -13.976 -13.976 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 78 atm) CH4(g) -104.84 -107.85 -3.01 CH4 CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 H2(g) -32.35 -35.52 -3.17 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 O2(g) -10.91 -13.98 -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 = 13.030 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 406 Density (g/cm³) = 1.00049 Volume (L) = 1.04551 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.627e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.055e+00 Temperature (°C) = 50.00 Pressure (atm) = 84.81 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109687e+02 Total O = 5.759373e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.627e-04 7.392e-04 -3.118 -3.131 -0.014 0.00 OH- 8.062e-11 7.802e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.185 -108.185 0.000 37.38 C(4) 1.055e+00 CO2 9.819e-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 25.81 CO3-2 8.372e-11 7.359e-11 -10.077 -10.133 -0.056 -4.54 H(0) 4.893e-36 H2 2.446e-36 2.447e-36 -35.611 -35.611 0.000 28.55 O(0) 3.166e-14 O2 1.583e-14 1.583e-14 -13.801 -13.801 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 85 atm) CH4(g) -105.17 -108.19 -3.01 CH4 CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 H2(g) -32.44 -35.61 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 O2(g) -10.73 -13.80 -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 = 12.995 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 412 Density (g/cm³) = 1.00097 Volume (L) = 1.04621 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.749e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.085e+00 Temperature (°C) = 50.00 Pressure (atm) = 90.49 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109591e+02 Total O = 5.764778e+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- 7.973e-11 7.714e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.839 -107.839 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 7.501e-04 -3.111 -3.125 -0.014 25.81 CO3-2 8.433e-11 7.406e-11 -10.074 -10.130 -0.056 -4.49 H(0) 5.908e-36 H2 2.954e-36 2.955e-36 -35.530 -35.529 0.000 28.54 O(0) 2.144e-14 O2 1.072e-14 1.072e-14 -13.970 -13.970 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 90 atm) CH4(g) -104.82 -107.84 -3.01 CH4 CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 H2(g) -32.35 -35.53 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 O2(g) -10.89 -13.97 -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 5.511e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.106e+00 1.105e+00 ----------------------------Description of solution---------------------------- pH = 3.119 Charge balance pe = 12.995 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 417 Density (g/cm³) = 1.00135 Volume (L) = 1.04665 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.839e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.106e+00 Temperature (°C) = 50.00 Pressure (atm) = 95.32 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109481e+02 Total O = 5.768479e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.839e-04 7.595e-04 -3.106 -3.119 -0.014 0.00 OH- 7.912e-11 7.654e-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 -107.799 -107.799 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- 7.839e-04 7.588e-04 -3.106 -3.120 -0.014 25.82 CO3-2 8.484e-11 7.446e-11 -10.071 -10.128 -0.057 -4.44 H(0) 5.997e-36 H2 2.999e-36 2.999e-36 -35.523 -35.523 0.000 28.54 O(0) 2.060e-14 O2 1.030e-14 1.030e-14 -13.987 -13.987 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 95 atm) CH4(g) -104.78 -107.80 -3.02 CH4 CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 H2(g) -32.34 -35.52 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 O2(g) -10.91 -13.99 -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 3.842e-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 = 13.061 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 421 Density (g/cm³) = 1.00168 Volume (L) = 1.04693 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.913e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.123e+00 Temperature (°C) = 50.00 Pressure (atm) = 99.75 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109356e+02 Total O = 5.771172e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.913e-04 7.665e-04 -3.102 -3.115 -0.014 0.00 OH- 7.868e-11 7.610e-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 -108.294 -108.294 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 7.657e-04 -3.102 -3.116 -0.014 25.82 CO3-2 8.531e-11 7.482e-11 -10.069 -10.126 -0.057 -4.40 H(0) 4.478e-36 H2 2.239e-36 2.240e-36 -35.650 -35.650 0.000 28.54 O(0) 3.660e-14 O2 1.830e-14 1.831e-14 -13.738 -13.737 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 100 atm) CH4(g) -105.27 -108.29 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 H2(g) -32.47 -35.65 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 O2(g) -10.66 -13.74 -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: 0.39657 (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 3.842e-02 4.540e-02 6.988e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.137e+00 1.136e+00 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance pe = 13.041 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 424 Density (g/cm³) = 1.00199 Volume (L) = 1.04711 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.979e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.137e+00 Temperature (°C) = 50.00 Pressure (atm) = 104.21 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109216e+02 Total O = 5.773344e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.979e-04 7.728e-04 -3.098 -3.112 -0.014 0.00 OH- 7.832e-11 7.574e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.097 -108.097 0.000 37.39 C(4) 1.137e+00 CO2 1.053e+00 1.053e+00 0.022 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 7.720e-04 -3.098 -3.112 -0.014 25.83 CO3-2 8.577e-11 7.519e-11 -10.067 -10.124 -0.057 -4.36 H(0) 4.986e-36 H2 2.493e-36 2.494e-36 -35.603 -35.603 0.000 28.54 O(0) 2.925e-14 O2 1.463e-14 1.463e-14 -13.835 -13.835 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 104 atm) CH4(g) -105.07 -108.10 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 H2(g) -32.42 -35.60 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 O2(g) -10.75 -13.83 -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: 0.37755 (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 5.314e-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 = 13.007 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 428 Density (g/cm³) = 1.00231 Volume (L) = 1.04724 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.045e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.151e+00 Temperature (°C) = 50.00 Pressure (atm) = 109.16 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.109062e+02 Total O = 5.775335e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.045e-04 7.791e-04 -3.094 -3.108 -0.014 0.00 OH- 7.800e-11 7.542e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.799 -107.799 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 7.783e-04 -3.094 -3.109 -0.014 25.84 CO3-2 8.629e-11 7.561e-11 -10.064 -10.121 -0.057 -4.32 H(0) 5.880e-36 H2 2.940e-36 2.941e-36 -35.532 -35.532 0.000 28.54 O(0) 2.082e-14 O2 1.041e-14 1.041e-14 -13.982 -13.982 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 109 atm) CH4(g) -104.77 -107.80 -3.03 CH4 CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 H2(g) -32.34 -35.53 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 O2(g) -10.90 -13.98 -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: 115.11 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 5.314e-02 6.160e-02 8.464e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.166e+00 1.165e+00 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance pe = 13.018 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 432 Density (g/cm³) = 1.00268 Volume (L) = 1.04734 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.117e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.166e+00 Temperature (°C) = 50.00 Pressure (atm) = 115.11 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.108892e+02 Total O = 5.777384e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.117e-04 7.861e-04 -3.091 -3.105 -0.014 0.00 OH- 7.768e-11 7.511e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.852 -107.852 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- 8.117e-04 7.853e-04 -3.091 -3.105 -0.014 25.84 CO3-2 8.690e-11 7.610e-11 -10.061 -10.119 -0.058 -4.26 H(0) 5.663e-36 H2 2.832e-36 2.832e-36 -35.548 -35.548 0.000 28.53 O(0) 2.218e-14 O2 1.109e-14 1.109e-14 -13.955 -13.955 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 115 atm) CH4(g) -104.82 -107.85 -3.03 CH4 CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 H2(g) -32.36 -35.55 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 O2(g) -10.87 -13.96 -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 = 13.012 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 436 Density (g/cm³) = 1.00313 Volume (L) = 1.04741 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.201e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.182e+00 Temperature (°C) = 50.00 Pressure (atm) = 122.58 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108709e+02 Total O = 5.779664e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.201e-04 7.941e-04 -3.086 -3.100 -0.014 0.00 OH- 7.737e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93 H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 18.14 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -107.766 -107.766 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- 8.201e-04 7.933e-04 -3.086 -3.101 -0.014 25.85 CO3-2 8.767e-11 7.673e-11 -10.057 -10.115 -0.058 -4.20 H(0) 5.898e-36 H2 2.949e-36 2.950e-36 -35.530 -35.530 0.000 28.53 O(0) 2.014e-14 O2 1.007e-14 1.007e-14 -13.997 -13.997 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 123 atm) CH4(g) -104.73 -107.77 -3.03 CH4 CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 H2(g) -32.34 -35.53 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 O2(g) -10.90 -14.00 -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 9.829e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.200e+00 1.199e+00 ----------------------------Description of solution---------------------------- pH = 3.095 Charge balance pe = 13.073 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 441 Density (g/cm³) = 1.00368 Volume (L) = 1.04745 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.302e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.200e+00 Temperature (°C) = 50.00 Pressure (atm) = 132.16 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108512e+02 Total O = 5.782300e+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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.212 -108.211 0.000 37.41 C(4) 1.200e+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 8.028e-04 -3.081 -3.095 -0.015 25.87 CO3-2 8.865e-11 7.754e-11 -10.052 -10.110 -0.058 -4.11 H(0) 4.516e-36 H2 2.258e-36 2.258e-36 -35.646 -35.646 0.000 28.53 O(0) 3.368e-14 O2 1.684e-14 1.685e-14 -13.774 -13.774 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 132 atm) CH4(g) -105.17 -108.21 -3.04 CH4 CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 H2(g) -32.45 -35.65 -3.20 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 O2(g) -10.68 -13.77 -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 = 13.118 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 447 Density (g/cm³) = 1.00438 Volume (L) = 1.04744 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.422e-04 Mass of water (kg) = 9.983e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.221e+00 Temperature (°C) = 50.00 Pressure (atm) = 144.52 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.108304e+02 Total O = 5.785389e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.422e-04 8.152e-04 -3.075 -3.089 -0.014 0.00 OH- 7.674e-11 7.416e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.529 -108.529 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- 8.422e-04 8.143e-04 -3.075 -3.089 -0.015 25.88 CO3-2 8.993e-11 7.859e-11 -10.046 -10.105 -0.059 -4.00 H(0) 3.713e-36 H2 1.856e-36 1.857e-36 -35.731 -35.731 0.000 28.52 O(0) 4.860e-14 O2 2.430e-14 2.431e-14 -13.614 -13.614 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 145 atm) CH4(g) -105.48 -108.53 -3.05 CH4 CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 H2(g) -32.53 -35.73 -3.20 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 O2(g) -10.51 -13.61 -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 = 13.143 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 455 Density (g/cm³) = 1.00524 Volume (L) = 1.04738 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.568e-04 Mass of water (kg) = 9.981e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.245e+00 Temperature (°C) = 50.00 Pressure (atm) = 160.38 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.108085e+02 Total O = 5.789009e+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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.668 -108.668 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 25.90 CO3-2 9.157e-11 7.995e-11 -10.038 -10.097 -0.059 -3.86 H(0) 3.373e-36 H2 1.686e-36 1.687e-36 -35.773 -35.773 0.000 28.51 O(0) 5.704e-14 O2 2.852e-14 2.852e-14 -13.545 -13.545 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 160 atm) CH4(g) -105.61 -108.67 -3.06 CH4 CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 H2(g) -32.56 -35.77 -3.21 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 O2(g) -10.43 -13.54 -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: 180.61 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 = 13.160 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 464 Density (g/cm³) = 1.00631 Volume (L) = 1.04723 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) = 180.61 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 57 Total H = 1.107858e+02 Total O = 5.793222e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.744e-04 8.459e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.740 -108.740 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 25.93 CO3-2 9.369e-11 8.170e-11 -10.028 -10.088 -0.059 -3.69 H(0) 3.174e-36 H2 1.587e-36 1.587e-36 -35.799 -35.799 0.000 28.51 O(0) 6.185e-14 O2 3.092e-14 3.093e-14 -13.510 -13.510 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 181 atm) CH4(g) -105.67 -108.74 -3.07 CH4 CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 H2(g) -32.58 -35.80 -3.22 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 O2(g) -10.39 -13.51 -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: 0.43622 (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 = 13.187 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 474 Density (g/cm³) = 1.00762 Volume (L) = 1.04697 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) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 66 Total H = 1.107626e+02 Total O = 5.798083e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.957e-04 8.663e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.880 -108.879 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 9.640e-11 8.394e-11 -10.016 -10.076 -0.060 -3.47 H(0) 2.859e-36 H2 1.430e-36 1.430e-36 -35.845 -35.845 0.000 28.49 O(0) 7.240e-14 O2 3.620e-14 3.621e-14 -13.441 -13.441 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 206 atm) CH4(g) -105.79 -108.88 -3.09 CH4 CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 H2(g) -32.61 -35.84 -3.23 H2 H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 O2(g) -10.31 -13.44 -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: 238.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.32e-02 liters/mole P * Vm / RT: 0.47796 (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 = 13.190 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 487 Density (g/cm³) = 1.00924 Volume (L) = 1.04655 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.214e-04 Mass of water (kg) = 9.975e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.337e+00 Temperature (°C) = 50.00 Pressure (atm) = 238.32 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 76 Total H = 1.107392e+02 Total O = 5.803639e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.214e-04 8.908e-04 -3.036 -3.050 -0.015 0.00 OH- 7.591e-11 7.325e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.815 -108.815 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- 9.214e-04 8.897e-04 -3.036 -3.051 -0.015 26.00 CO3-2 9.985e-11 8.681e-11 -10.001 -10.061 -0.061 -3.20 H(0) 2.882e-36 H2 1.441e-36 1.441e-36 -35.841 -35.841 0.000 28.48 O(0) 6.684e-14 O2 3.342e-14 3.343e-14 -13.476 -13.476 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 238 atm) CH4(g) -105.71 -108.82 -3.10 CH4 CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 H2(g) -32.59 -35.84 -3.25 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 O2(g) -10.32 -13.48 -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 2.087e+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 = 13.220 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 503 Density (g/cm³) = 1.01120 Volume (L) = 1.04594 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.524e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.216e-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 = 88 Total H = 1.107160e+02 Total O = 5.809927e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.524e-04 9.203e-04 -3.021 -3.036 -0.015 0.00 OH- 7.596e-11 7.327e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -108.951 -108.951 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- 9.524e-04 9.192e-04 -3.021 -3.037 -0.015 26.04 CO3-2 1.042e-10 9.045e-11 -9.982 -10.044 -0.062 -2.86 H(0) 2.574e-36 H2 1.287e-36 1.287e-36 -35.891 -35.890 0.000 28.46 O(0) 7.740e-14 O2 3.870e-14 3.871e-14 -13.412 -13.412 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 278 atm) CH4(g) -105.82 -108.95 -3.13 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 H2(g) -32.62 -35.89 -3.27 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 O2(g) -10.24 -13.41 -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 ... 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: 328.13 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 = 14.375 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 522 Density (g/cm³) = 1.01357 Volume (L) = 1.04506 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.899e-04 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.416e+00 Temperature (°C) = 50.00 Pressure (atm) = 328.13 Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.106934e+02 Total O = 5.816978e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.899e-04 9.560e-04 -3.004 -3.020 -0.015 0.00 OH- 7.622e-11 7.347e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.083 -118.083 0.000 37.50 C(4) 1.416e+00 CO2 1.290e+00 1.290e+00 0.110 0.111 0.000 35.32 (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 HCO3- 9.899e-04 9.548e-04 -3.004 -3.020 -0.016 26.10 CO3-2 1.098e-10 9.508e-11 -9.959 -10.022 -0.063 -2.46 H(0) 1.285e-38 H2 6.426e-39 6.427e-39 -38.192 -38.192 0.000 28.45 O(0) 2.812e-09 O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 328 atm) CH4(g) -114.92 -118.08 -3.16 CH4 CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 H2(g) -34.90 -38.19 -3.29 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 O2(g) -5.65 -8.85 -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: 389.63 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.61e-02 liters/mole P * Vm / RT: 0.67666 (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 = 3.000 Charge balance pe = 14.394 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 544 Density (g/cm³) = 1.01643 Volume (L) = 1.04386 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.035e-03 Mass of water (kg) = 9.969e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.461e+00 Temperature (°C) = 50.00 Pressure (atm) = 389.63 Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.106719e+02 Total O = 5.824809e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.035e-03 9.993e-04 -2.985 -3.000 -0.015 0.00 OH- 7.675e-11 7.393e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.100 -118.100 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 9.980e-04 -2.985 -3.001 -0.016 26.17 CO3-2 1.169e-10 1.010e-10 -9.932 -9.996 -0.064 -1.98 H(0) 1.209e-38 H2 6.047e-39 6.048e-39 -38.218 -38.218 0.000 28.42 O(0) 2.813e-09 O2 1.406e-09 1.407e-09 -8.852 -8.852 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 390 atm) CH4(g) -114.90 -118.10 -3.20 CH4 CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 H2(g) -34.90 -38.22 -3.32 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 O2(g) -5.62 -8.85 -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: 464.74 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.41e-02 liters/mole P * Vm / RT: 0.77367 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.66 4.615e+02 0.282 2.154e+01 2.249e+01 9.504e-01 H2O(g) 0.51 3.251e+00 0.050 1.702e-01 1.585e-01 -1.176e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.510e+00 1.506e+00 ----------------------------Description of solution---------------------------- pH = 2.978 Charge balance pe = 14.415 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 571 Density (g/cm³) = 1.01983 Volume (L) = 1.04273 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.091e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.510e+00 Temperature (°C) = 50.00 Pressure (atm) = 464.74 Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.106955e+02 Total O = 5.835905e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.091e-03 1.052e-03 -2.962 -2.978 -0.016 0.00 OH- 7.762e-11 7.471e-11 -10.110 -10.127 -0.017 -4.22 H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.123 -118.122 0.000 37.55 C(4) 1.510e+00 CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 35.19 (CO2)2 7.030e-02 7.032e-02 -1.153 -1.153 0.000 70.37 HCO3- 1.091e-03 1.051e-03 -2.962 -2.979 -0.016 26.25 CO3-2 1.260e-10 1.084e-10 -9.900 -9.965 -0.065 -1.42 H(0) 1.123e-38 H2 5.616e-39 5.618e-39 -38.251 -38.250 0.000 28.40 O(0) 2.812e-09 O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 465 atm) CH4(g) -114.88 -118.12 -3.24 CH4 CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.5 atm, phi 0.282 H2(g) -34.90 -38.25 -3.35 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.3 atm, phi 0.050 O2(g) -5.59 -8.85 -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: 556.93 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.24e-02 liters/mole P * Vm / RT: 0.89038 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.74 5.535e+02 0.274 2.249e+01 2.344e+01 9.475e-01 H2O(g) 0.54 3.452e+00 0.050 1.585e-01 1.462e-01 -1.226e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.562e+00 1.558e+00 ----------------------------Description of solution---------------------------- pH = 2.952 Charge balance pe = 14.439 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 604 Density (g/cm³) = 1.02388 Volume (L) = 1.04108 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.158e-03 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.562e+00 Temperature (°C) = 50.00 Pressure (atm) = 556.93 Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.107200e+02 Total O = 5.847637e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.158e-03 1.116e-03 -2.936 -2.952 -0.016 0.00 OH- 7.901e-11 7.597e-11 -10.102 -10.119 -0.017 -4.28 H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.152 -118.152 0.000 37.58 C(4) 1.562e+00 CO2 1.412e+00 1.412e+00 0.150 0.150 0.000 35.10 (CO2)2 7.482e-02 7.484e-02 -1.126 -1.126 0.000 70.20 HCO3- 1.158e-03 1.115e-03 -2.936 -2.953 -0.017 26.35 CO3-2 1.375e-10 1.180e-10 -9.862 -9.928 -0.067 -0.75 H(0) 1.026e-38 H2 5.131e-39 5.133e-39 -38.290 -38.290 0.000 28.36 O(0) 2.811e-09 O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 30.86 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 557 atm) CH4(g) -114.85 -118.15 -3.30 CH4 CO2(g) 2.18 0.15 -2.03 CO2 Pressure 553.5 atm, phi 0.274 H2(g) -34.90 -38.29 -3.39 H2 H2O(g) -0.76 -0.01 0.75 H2O Pressure 3.5 atm, phi 0.050 O2(g) -5.54 -8.85 -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: 670.45 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.08e-02 liters/mole P * Vm / RT: 1.03100 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.82 6.667e+02 0.272 2.344e+01 2.439e+01 9.452e-01 H2O(g) 0.57 3.716e+00 0.050 1.462e-01 1.359e-01 -1.032e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.617e+00 1.613e+00 ----------------------------Description of solution---------------------------- pH = 2.923 Charge balance pe = 14.466 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 644 Density (g/cm³) = 1.02870 Volume (L) = 1.03873 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.241e-03 Mass of water (kg) = 9.975e-01 Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.617e+00 Temperature (°C) = 50.00 Pressure (atm) = 670.45 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.107406e+02 Total O = 5.859638e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.241e-03 1.195e-03 -2.906 -2.923 -0.016 0.00 OH- 8.110e-11 7.790e-11 -10.091 -10.108 -0.017 -4.35 H2O 5.551e+01 9.738e-01 1.744 -0.012 0.000 17.74 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.192 -118.192 0.000 37.61 C(4) 1.617e+00 CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 35.00 (CO2)2 7.966e-02 7.968e-02 -1.099 -1.099 0.000 70.00 HCO3- 1.241e-03 1.193e-03 -2.906 -2.923 -0.017 26.46 CO3-2 1.525e-10 1.303e-10 -9.817 -9.885 -0.068 0.03 H(0) 9.186e-39 H2 4.593e-39 4.594e-39 -38.338 -38.338 0.000 28.33 O(0) 2.811e-09 O2 1.405e-09 1.406e-09 -8.852 -8.852 0.000 30.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 670 atm) CH4(g) -114.82 -118.19 -3.37 CH4 CO2(g) 2.26 0.16 -2.09 CO2 Pressure 666.7 atm, phi 0.272 H2(g) -34.89 -38.34 -3.45 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 3.7 atm, phi 0.050 O2(g) -5.49 -8.85 -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: 810.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.93e-02 liters/mole P * Vm / RT: 1.20116 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.91 8.068e+02 0.278 2.439e+01 2.533e+01 9.436e-01 H2O(g) 0.61 4.066e+00 0.050 1.359e-01 1.277e-01 -8.238e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.673e+00 1.669e+00 ----------------------------Description of solution---------------------------- pH = 2.888 Charge balance pe = 14.498 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 693 Density (g/cm³) = 1.03445 Volume (L) = 1.03551 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.346e-03 Mass of water (kg) = 9.977e-01 Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.673e+00 Temperature (°C) = 50.00 Pressure (atm) = 810.89 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.107571e+02 Total O = 5.871749e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.346e-03 1.294e-03 -2.871 -2.888 -0.017 0.00 OH- 8.418e-11 8.075e-11 -10.075 -10.093 -0.018 -4.42 H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.65 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -118.243 -118.243 0.000 37.65 C(4) 1.673e+00 CO2 1.502e+00 1.503e+00 0.177 0.177 0.000 34.88 (CO2)2 8.477e-02 8.480e-02 -1.072 -1.072 0.000 69.77 HCO3- 1.346e-03 1.292e-03 -2.871 -2.889 -0.018 26.60 CO3-2 1.722e-10 1.463e-10 -9.764 -9.835 -0.071 0.93 H(0) 8.012e-39 H2 4.006e-39 4.007e-39 -38.397 -38.397 0.000 28.29 O(0) 2.811e-09 O2 1.405e-09 1.406e-09 -8.852 -8.852 0.000 30.48 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 811 atm) CH4(g) -114.78 -118.24 -3.46 CH4 CO2(g) 2.35 0.18 -2.17 CO2 Pressure 806.8 atm, phi 0.278 H2(g) -34.89 -38.40 -3.51 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 4.1 atm, phi 0.050 O2(g) -5.42 -8.85 -3.43 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 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 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 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 = 10.803 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 234 Density (g/cm³) = 0.97762 Volume (L) = 1.03384 Activity of water = 0.996 Ionic strength (mol/kgw) = 3.505e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.216e-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 = 5.598961e+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- 6.207e-10 6.061e-10 -9.207 -9.217 -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 -96.569 -96.569 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 3.423e-04 -3.455 -3.466 -0.010 25.64 CO3-2 8.420e-11 7.664e-11 -10.075 -10.116 -0.041 -8.14 H(0) 2.640e-32 H2 1.320e-32 1.320e-32 -31.879 -31.879 0.000 28.57 O(0) 3.016e-15 O2 1.508e-15 1.508e-15 -14.822 -14.822 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 20 atm) CH4(g) -93.54 -96.57 -3.02 CH4 CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 H2(g) -28.74 -31.88 -3.14 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 O2(g) -11.71 -14.82 -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 = 2.398 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 314 Density (g/cm³) = 0.97995 Volume (L) = 1.04028 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.702e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.217e-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 = 34 Total H = 1.109719e+02 Total O = 5.638483e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.702e-04 4.579e-04 -3.328 -3.339 -0.011 0.00 OH- 4.713e-10 4.586e-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) 8.173e-29 CH4 8.173e-29 8.174e-29 -28.088 -28.088 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- 4.702e-04 4.576e-04 -3.328 -3.339 -0.012 25.68 CO3-2 8.724e-11 7.829e-11 -10.059 -10.106 -0.047 -7.92 H(0) 2.982e-15 H2 1.491e-15 1.491e-15 -14.826 -14.826 0.000 28.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -48.945 -48.945 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 39 atm) CH4(g) -25.05 -28.09 -3.04 CH4 CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 H2(g) -11.68 -14.83 -3.15 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 O2(g) -45.83 -48.95 -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 = 10.947 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 364 Density (g/cm³) = 0.98185 Volume (L) = 1.04514 Activity of water = 0.990 Ionic strength (mol/kgw) = 5.460e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 6.050e-01 Temperature (°C) = 75.00 Pressure (atm) = 55.38 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.109626e+02 Total O = 5.669062e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.460e-04 5.308e-04 -3.263 -3.275 -0.012 0.00 OH- 4.120e-10 4.000e-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 -95.848 -95.848 0.000 39.07 C(4) 6.050e-01 CO2 5.639e-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- 5.460e-04 5.304e-04 -3.263 -3.275 -0.013 25.71 CO3-2 8.964e-11 7.981e-11 -10.048 -10.098 -0.050 -7.73 H(0) 3.153e-32 H2 1.576e-32 1.577e-32 -31.802 -31.802 0.000 28.55 O(0) 1.958e-15 O2 9.789e-16 9.790e-16 -15.009 -15.009 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 55 atm) CH4(g) -92.80 -95.85 -3.05 CH4 CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 H2(g) -28.65 -31.80 -3.16 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 O2(g) -11.88 -15.01 -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: 0.74428 (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 = 11.250 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 398 Density (g/cm³) = 0.98339 Volume (L) = 1.04871 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.984e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 7.238e-01 Temperature (°C) = 75.00 Pressure (atm) = 70.32 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.109513e+02 Total O = 5.692245e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.984e-04 5.810e-04 -3.223 -3.236 -0.013 0.00 OH- 3.807e-10 3.692e-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 -97.898 -97.898 0.000 39.07 C(4) 7.238e-01 CO2 6.666e-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- 5.984e-04 5.805e-04 -3.223 -3.236 -0.013 25.74 CO3-2 9.165e-11 8.118e-11 -10.038 -10.091 -0.053 -7.56 H(0) 9.191e-33 H2 4.596e-33 4.596e-33 -32.338 -32.338 0.000 28.54 O(0) 2.232e-14 O2 1.116e-14 1.116e-14 -13.952 -13.952 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 70 atm) CH4(g) -94.84 -97.90 -3.05 CH4 CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 H2(g) -29.17 -32.34 -3.16 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 O2(g) -10.82 -13.95 -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 = 3.210 Charge balance pe = 11.308 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 423 Density (g/cm³) = 0.98464 Volume (L) = 1.05128 Activity of water = 0.987 Ionic strength (mol/kgw) = 6.362e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-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 = 19 Total H = 1.109381e+02 Total O = 5.709623e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.362e-04 6.173e-04 -3.196 -3.210 -0.013 0.00 OH- 3.621e-10 3.508e-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 -98.112 -98.112 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- 6.362e-04 6.167e-04 -3.196 -3.210 -0.014 25.76 CO3-2 9.337e-11 8.242e-11 -10.030 -10.084 -0.054 -7.41 H(0) 7.835e-33 H2 3.917e-33 3.918e-33 -32.407 -32.407 0.000 28.54 O(0) 2.989e-14 O2 1.494e-14 1.494e-14 -13.826 -13.826 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 84 atm) CH4(g) -95.05 -98.11 -3.06 CH4 CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 H2(g) -29.24 -32.41 -3.17 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 O2(g) -10.69 -13.83 -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 8.832e-01 8.825e-01 ----------------------------Description of solution---------------------------- pH = 3.191 Charge balance pe = 11.357 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 441 Density (g/cm³) = 0.98567 Volume (L) = 1.05312 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.646e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.832e-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 = 23 Total H = 1.109227e+02 Total O = 5.722634e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.646e-04 6.443e-04 -3.177 -3.191 -0.013 0.00 OH- 3.501e-10 3.390e-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 -98.327 -98.327 0.000 39.06 C(4) 8.832e-01 CO2 8.009e-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- 6.646e-04 6.437e-04 -3.177 -3.191 -0.014 25.79 CO3-2 9.488e-11 8.354e-11 -10.023 -10.078 -0.055 -7.28 H(0) 6.735e-33 H2 3.368e-33 3.368e-33 -32.473 -32.473 0.000 28.53 O(0) 3.947e-14 O2 1.974e-14 1.974e-14 -13.705 -13.705 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 96 atm) CH4(g) -95.26 -98.33 -3.07 CH4 CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 H2(g) -29.30 -32.47 -3.17 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 O2(g) -10.56 -13.70 -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 = 11.396 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 456 Density (g/cm³) = 0.98654 Volume (L) = 1.05442 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.865e-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 = 5.732466e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.865e-04 6.653e-04 -3.163 -3.177 -0.014 0.00 OH- 3.420e-10 3.309e-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 -98.511 -98.511 0.000 39.06 C(4) 9.370e-01 CO2 8.453e-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- 6.865e-04 6.647e-04 -3.163 -3.177 -0.014 25.81 CO3-2 9.622e-11 8.456e-11 -10.017 -10.073 -0.056 -7.16 H(0) 5.935e-33 H2 2.967e-33 2.968e-33 -32.528 -32.528 0.000 28.53 O(0) 4.975e-14 O2 2.488e-14 2.488e-14 -13.604 -13.604 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 106 atm) CH4(g) -95.43 -98.51 -3.08 CH4 CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 H2(g) -29.35 -32.53 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 O2(g) -10.45 -13.60 -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 9.801e-01 9.790e-01 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance pe = 11.379 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 467 Density (g/cm³) = 0.98730 Volume (L) = 1.05534 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.043e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.801e-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 = 26 Total H = 1.108851e+02 Total O = 5.740053e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.043e-04 6.824e-04 -3.152 -3.166 -0.014 0.00 OH- 3.361e-10 3.251e-10 -9.473 -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 -98.275 -98.275 0.000 39.06 C(4) 9.801e-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- 7.043e-04 6.817e-04 -3.152 -3.166 -0.014 25.82 CO3-2 9.745e-11 8.551e-11 -10.011 -10.068 -0.057 -7.06 H(0) 6.680e-33 H2 3.340e-33 3.341e-33 -32.476 -32.476 0.000 28.52 O(0) 3.849e-14 O2 1.925e-14 1.925e-14 -13.716 -13.716 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 116 atm) CH4(g) -95.19 -98.28 -3.08 CH4 CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 H2(g) -29.29 -32.48 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 O2(g) -10.56 -13.72 -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: 0.54767 (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 = 11.334 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 477 Density (g/cm³) = 0.98799 Volume (L) = 1.05600 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.195e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.016e+00 Temperature (°C) = 75.00 Pressure (atm) = 126.11 Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108629e+02 Total O = 5.746101e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.195e-04 6.968e-04 -3.143 -3.157 -0.014 0.00 OH- 3.317e-10 3.208e-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 -97.826 -97.826 0.000 39.06 C(4) 1.016e+00 CO2 9.100e-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- 7.195e-04 6.962e-04 -3.143 -3.157 -0.014 25.84 CO3-2 9.863e-11 8.644e-11 -10.006 -10.063 -0.057 -6.95 H(0) 8.526e-33 H2 4.263e-33 4.264e-33 -32.370 -32.370 0.000 28.52 O(0) 2.318e-14 O2 1.159e-14 1.159e-14 -13.936 -13.936 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 126 atm) CH4(g) -94.74 -97.83 -3.09 CH4 CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 H2(g) -29.18 -32.37 -3.19 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 O2(g) -10.78 -13.94 -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 = 11.266 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 486 Density (g/cm³) = 0.98864 Volume (L) = 1.05647 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.332e-04 Mass of water (kg) = 9.984e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.048e+00 Temperature (°C) = 75.00 Pressure (atm) = 135.84 Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108384e+02 Total O = 5.751141e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.332e-04 7.099e-04 -3.135 -3.149 -0.014 0.00 OH- 3.282e-10 3.172e-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 -97.213 -97.213 0.000 39.06 C(4) 1.048e+00 CO2 9.356e-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- 7.332e-04 7.092e-04 -3.135 -3.149 -0.014 25.86 CO3-2 9.981e-11 8.737e-11 -10.001 -10.059 -0.058 -6.85 H(0) 1.197e-32 H2 5.983e-33 5.984e-33 -32.223 -32.223 0.000 28.51 O(0) 1.155e-14 O2 5.774e-15 5.775e-15 -14.239 -14.238 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 136 atm) CH4(g) -94.12 -97.21 -3.09 CH4 CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 H2(g) -29.03 -32.22 -3.19 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 O2(g) -11.07 -14.24 -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 = 11.270 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 494 Density (g/cm³) = 0.98930 Volume (L) = 1.05681 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.461e-04 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.077e+00 Temperature (°C) = 75.00 Pressure (atm) = 146.06 Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.108116e+02 Total O = 5.755567e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.461e-04 7.223e-04 -3.127 -3.141 -0.014 0.00 OH- 3.252e-10 3.143e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.179 -97.179 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- 7.461e-04 7.215e-04 -3.127 -3.142 -0.015 25.88 CO3-2 1.010e-10 8.836e-11 -9.996 -10.054 -0.058 -6.74 H(0) 1.205e-32 H2 6.023e-33 6.024e-33 -32.220 -32.220 0.000 28.51 O(0) 1.117e-14 O2 5.587e-15 5.588e-15 -14.253 -14.253 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 146 atm) CH4(g) -94.08 -97.18 -3.10 CH4 CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 H2(g) -29.02 -32.22 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 O2(g) -11.08 -14.25 -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 = 11.336 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 502 Density (g/cm³) = 0.98999 Volume (L) = 1.05704 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.591e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.105e+00 Temperature (°C) = 75.00 Pressure (atm) = 157.24 Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.107827e+02 Total O = 5.759673e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.591e-04 7.346e-04 -3.120 -3.134 -0.014 0.00 OH- 3.226e-10 3.117e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.643 -97.643 0.000 39.05 C(4) 1.105e+00 CO2 9.816e-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- 7.591e-04 7.339e-04 -3.120 -3.134 -0.015 25.90 CO3-2 1.024e-10 8.944e-11 -9.990 -10.048 -0.059 -6.63 H(0) 9.099e-33 H2 4.549e-33 4.550e-33 -32.342 -32.342 0.000 28.50 O(0) 1.917e-14 O2 9.584e-15 9.586e-15 -14.018 -14.018 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 157 atm) CH4(g) -94.54 -97.64 -3.11 CH4 CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 H2(g) -29.14 -32.34 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 O2(g) -10.84 -14.02 -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 1.130e+00 ----------------------------Description of solution---------------------------- pH = 3.126 Charge balance pe = 11.317 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 510 Density (g/cm³) = 0.99075 Volume (L) = 1.05719 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.726e-04 Mass of water (kg) = 9.976e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.133e+00 Temperature (°C) = 75.00 Pressure (atm) = 169.89 Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.107517e+02 Total O = 5.763684e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.726e-04 7.476e-04 -3.112 -3.126 -0.014 0.00 OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -97.430 -97.430 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- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92 CO3-2 1.039e-10 9.068e-11 -9.983 -10.042 -0.059 -6.50 H(0) 1.014e-32 H2 5.071e-33 5.072e-33 -32.295 -32.295 0.000 28.50 O(0) 1.506e-14 O2 7.530e-15 7.531e-15 -14.123 -14.123 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 170 atm) CH4(g) -94.32 -97.43 -3.11 CH4 CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 H2(g) -29.09 -32.29 -3.21 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 O2(g) -10.94 -14.12 -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 = 11.270 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 519 Density (g/cm³) = 0.99159 Volume (L) = 1.05726 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.872e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.162e+00 Temperature (°C) = 75.00 Pressure (atm) = 184.57 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.107190e+02 Total O = 5.767774e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.872e-04 7.615e-04 -3.104 -3.118 -0.014 0.00 OH- 3.183e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -96.990 -96.990 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- 7.872e-04 7.607e-04 -3.104 -3.119 -0.015 25.95 CO3-2 1.057e-10 9.213e-11 -9.976 -10.036 -0.060 -6.35 H(0) 1.286e-32 H2 6.432e-33 6.433e-33 -32.192 -32.192 0.000 28.49 O(0) 9.102e-15 O2 4.551e-15 4.552e-15 -14.342 -14.342 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 185 atm) CH4(g) -93.87 -96.99 -3.12 CH4 CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533 H2(g) -28.98 -32.19 -3.21 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200 O2(g) -11.15 -14.34 -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 = 3.110 Charge balance pe = 11.175 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 529 Density (g/cm³) = 0.99256 Volume (L) = 1.05725 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.033e-04 Mass of water (kg) = 9.970e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.193e+00 Temperature (°C) = 75.00 Pressure (atm) = 201.89 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.106846e+02 Total O = 5.772083e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.033e-04 7.768e-04 -3.095 -3.110 -0.015 0.00 OH- 3.165e-10 3.056e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -96.158 -96.158 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 7.036e-02 -1.153 -1.153 0.000 73.43 HCO3- 8.033e-04 7.760e-04 -3.095 -3.110 -0.015 25.98 CO3-2 1.078e-10 9.385e-11 -9.967 -10.028 -0.060 -6.17 H(0) 2.041e-32 H2 1.020e-32 1.021e-32 -31.991 -31.991 0.000 28.49 O(0) 3.500e-15 O2 1.750e-15 1.750e-15 -14.757 -14.757 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 202 atm) CH4(g) -93.03 -96.16 -3.13 CH4 CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 H2(g) -28.77 -31.99 -3.22 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 O2(g) -11.56 -14.76 -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 1.225e+00 1.221e+00 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance pe = 11.276 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 540 Density (g/cm³) = 0.99368 Volume (L) = 1.05716 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.214e-04 Mass of water (kg) = 9.967e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.225e+00 Temperature (°C) = 75.00 Pressure (atm) = 222.54 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 54 Total H = 1.106489e+02 Total O = 5.776726e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.214e-04 7.941e-04 -3.085 -3.100 -0.015 0.00 OH- 3.150e-10 3.040e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -96.894 -96.894 0.000 39.04 C(4) 1.225e+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- 8.214e-04 7.932e-04 -3.085 -3.101 -0.015 26.01 CO3-2 1.103e-10 9.593e-11 -9.957 -10.018 -0.061 -5.97 H(0) 1.310e-32 H2 6.550e-33 6.551e-33 -32.184 -32.184 0.000 28.48 O(0) 8.172e-15 O2 4.086e-15 4.087e-15 -14.389 -14.389 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 223 atm) CH4(g) -93.75 -96.89 -3.14 CH4 CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 H2(g) -28.96 -32.18 -3.23 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 O2(g) -11.18 -14.39 -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 1.260e+00 1.256e+00 ----------------------------Description of solution---------------------------- pH = 3.090 Charge balance pe = 11.224 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 553 Density (g/cm³) = 0.99500 Volume (L) = 1.05696 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.420e-04 Mass of water (kg) = 9.964e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.260e+00 Temperature (°C) = 75.00 Pressure (atm) = 247.32 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 62 Total H = 1.106123e+02 Total O = 5.781801e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.420e-04 8.138e-04 -3.075 -3.090 -0.015 0.00 OH- 3.138e-10 3.027e-10 -9.503 -9.519 -0.016 -5.24 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -96.398 -96.398 0.000 39.03 C(4) 1.260e+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- 8.420e-04 8.128e-04 -3.075 -3.090 -0.015 26.05 CO3-2 1.134e-10 9.845e-11 -9.945 -10.007 -0.061 -5.72 H(0) 1.703e-32 H2 8.516e-33 8.518e-33 -32.070 -32.070 0.000 28.47 O(0) 4.614e-15 O2 2.307e-15 2.307e-15 -14.637 -14.637 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 247 atm) CH4(g) -93.24 -96.40 -3.16 CH4 CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 H2(g) -28.83 -32.07 -3.24 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 O2(g) -11.42 -14.64 -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: 277.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.91e-02 liters/mole P * Vm / RT: 0.57316 (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 = 3.078 Charge balance pe = 11.662 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 567 Density (g/cm³) = 0.99654 Volume (L) = 1.05663 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.657e-04 Mass of water (kg) = 9.960e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.298e+00 Temperature (°C) = 75.00 Pressure (atm) = 277.15 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 90 Total H = 1.105752e+02 Total O = 5.787395e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.657e-04 8.363e-04 -3.063 -3.078 -0.015 0.00 OH- 3.130e-10 3.019e-10 -9.504 -9.520 -0.016 -5.33 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -99.808 -99.808 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- 8.657e-04 8.353e-04 -3.063 -3.078 -0.016 26.10 CO3-2 1.171e-10 1.015e-10 -9.931 -9.993 -0.062 -5.43 H(0) 2.330e-33 H2 1.165e-33 1.165e-33 -32.934 -32.934 0.000 28.45 O(0) 2.332e-13 O2 1.166e-13 1.166e-13 -12.933 -12.933 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 277 atm) CH4(g) -96.63 -99.81 -3.18 CH4 CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 H2(g) -29.68 -32.93 -3.25 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 O2(g) -9.70 -12.93 -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: 0.61209 (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 = 11.676 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 584 Density (g/cm³) = 0.99835 Volume (L) = 1.05615 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.931e-04 Mass of water (kg) = 9.957e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.339e+00 Temperature (°C) = 75.00 Pressure (atm) = 313.08 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 78 Total H = 1.105382e+02 Total O = 5.793584e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.931e-04 8.624e-04 -3.049 -3.064 -0.015 0.00 OH- 3.129e-10 3.016e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -99.821 -99.821 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- 8.931e-04 8.614e-04 -3.049 -3.065 -0.016 26.16 CO3-2 1.217e-10 1.053e-10 -9.915 -9.978 -0.063 -5.09 H(0) 2.244e-33 H2 1.122e-33 1.122e-33 -32.950 -32.950 0.000 28.44 O(0) 2.352e-13 O2 1.176e-13 1.176e-13 -12.930 -12.929 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 313 atm) CH4(g) -96.62 -99.82 -3.20 CH4 CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 H2(g) -29.68 -32.95 -3.27 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 O2(g) -9.68 -12.93 -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 4.820e+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 = 11.690 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 603 Density (g/cm³) = 1.00048 Volume (L) = 1.05549 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.250e-04 Mass of water (kg) = 9.954e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 75.00 Pressure (atm) = 356.38 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 88 Total H = 1.105018e+02 Total O = 5.800438e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.250e-04 8.928e-04 -3.034 -3.049 -0.015 0.00 OH- 3.136e-10 3.021e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -99.830 -99.830 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- 9.250e-04 8.917e-04 -3.034 -3.050 -0.016 26.23 CO3-2 1.273e-10 1.100e-10 -9.895 -9.959 -0.064 -4.69 H(0) 2.154e-33 H2 1.077e-33 1.077e-33 -32.968 -32.968 0.000 28.42 O(0) 2.356e-13 O2 1.178e-13 1.178e-13 -12.929 -12.929 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 356 atm) CH4(g) -96.61 -99.83 -3.22 CH4 CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 H2(g) -29.68 -32.97 -3.29 H2 H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 O2(g) -9.66 -12.93 -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: 408.57 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 4.030e+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 1.430e+00 1.423e+00 ----------------------------Description of solution---------------------------- pH = 3.032 Charge balance pe = 11.711 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 625 Density (g/cm³) = 1.00298 Volume (L) = 1.05459 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.623e-04 Mass of water (kg) = 9.951e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.430e+00 Temperature (°C) = 75.00 Pressure (atm) = 408.57 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 99 Total H = 1.104668e+02 Total O = 5.808018e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.623e-04 9.283e-04 -3.017 -3.032 -0.016 0.00 OH- 3.154e-10 3.036e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -99.875 -99.875 0.000 39.00 C(4) 1.430e+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- 9.623e-04 9.271e-04 -3.017 -3.033 -0.016 26.31 CO3-2 1.343e-10 1.157e-10 -9.872 -9.937 -0.065 -4.21 H(0) 2.012e-33 H2 1.006e-33 1.006e-33 -32.997 -32.997 0.000 28.40 O(0) 2.450e-13 O2 1.225e-13 1.225e-13 -12.912 -12.912 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 409 atm) CH4(g) -96.62 -99.88 -3.25 CH4 CO2(g) 2.19 0.09 -2.10 CO2 Pressure 403.0 atm, phi 0.385 H2(g) -29.69 -33.00 -3.31 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 O2(g) -9.62 -12.91 -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: 471.45 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole P * Vm / RT: 0.79277 (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 1.473e+00 ----------------------------Description of solution---------------------------- pH = 3.013 Charge balance pe = 12.361 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 650 Density (g/cm³) = 1.00591 Volume (L) = 1.05341 Activity of water = 0.977 Ionic strength (mol/kgw) = 1.006e-03 Mass of water (kg) = 9.948e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.481e+00 Temperature (°C) = 75.00 Pressure (atm) = 471.45 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.104339e+02 Total O = 5.816380e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.006e-03 9.701e-04 -2.997 -3.013 -0.016 0.00 OH- 3.186e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -104.949 -104.949 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 9.688e-04 -2.997 -3.014 -0.016 26.41 CO3-2 1.429e-10 1.228e-10 -9.845 -9.911 -0.066 -3.66 H(0) 1.033e-34 H2 5.165e-35 5.166e-35 -34.287 -34.287 0.000 28.38 O(0) 8.283e-11 O2 4.141e-11 4.142e-11 -10.383 -10.383 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 471 atm) CH4(g) -101.66 -104.95 -3.29 CH4 CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 H2(g) -30.95 -34.29 -3.34 H2 H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 O2(g) -7.06 -10.38 -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: 547.26 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.59e-02 liters/mole P * Vm / RT: 0.87961 (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 = 12.382 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 680 Density (g/cm³) = 1.00936 Volume (L) = 1.05188 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.058e-03 Mass of water (kg) = 9.945e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.535e+00 Temperature (°C) = 75.00 Pressure (atm) = 547.26 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.104039e+02 Total O = 5.825566e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.058e-03 1.020e-03 -2.975 -2.992 -0.016 0.00 OH- 3.237e-10 3.112e-10 -9.490 -9.507 -0.017 -6.01 H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 18.05 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -104.970 -104.970 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 26.52 CO3-2 1.537e-10 1.316e-10 -9.813 -9.881 -0.067 -3.02 H(0) 9.636e-35 H2 4.818e-35 4.819e-35 -34.317 -34.317 0.000 28.36 O(0) 8.286e-11 O2 4.143e-11 4.144e-11 -10.383 -10.383 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 547 atm) CH4(g) -101.63 -104.97 -3.34 CH4 CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 H2(g) -30.95 -34.32 -3.37 H2 H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 O2(g) -7.02 -10.38 -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: 638.76 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.40e-02 liters/mole P * Vm / RT: 0.98350 (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 = 12.405 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 716 Density (g/cm³) = 1.01339 Volume (L) = 1.04992 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.121e-03 Mass of water (kg) = 9.943e-01 Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.593e+00 Temperature (°C) = 75.00 Pressure (atm) = 638.76 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.103780e+02 Total O = 5.835609e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.121e-03 1.079e-03 -2.950 -2.967 -0.017 0.00 OH- 3.315e-10 3.184e-10 -9.480 -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 -104.998 -104.998 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- 1.121e-03 1.077e-03 -2.950 -2.968 -0.017 26.64 CO3-2 1.672e-10 1.427e-10 -9.777 -9.845 -0.069 -2.28 H(0) 8.863e-35 H2 4.432e-35 4.433e-35 -34.353 -34.353 0.000 28.33 O(0) 8.288e-11 O2 4.144e-11 4.145e-11 -10.383 -10.382 0.000 31.50 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 639 atm) CH4(g) -101.61 -105.00 -3.39 CH4 CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 H2(g) -30.95 -34.35 -3.41 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 O2(g) -6.98 -10.38 -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: 749.42 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.22e-02 liters/mole P * Vm / RT: 1.10757 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.87 7.391e+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 = 2.939 Charge balance pe = 12.431 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 758 Density (g/cm³) = 1.01812 Volume (L) = 1.04744 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.196e-03 Mass of water (kg) = 9.941e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.653e+00 Temperature (°C) = 75.00 Pressure (atm) = 749.42 Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.103571e+02 Total O = 5.846520e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.196e-03 1.150e-03 -2.922 -2.939 -0.017 0.00 OH- 3.429e-10 3.290e-10 -9.465 -9.483 -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 -105.034 -105.034 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- 1.196e-03 1.148e-03 -2.922 -2.940 -0.018 26.79 CO3-2 1.843e-10 1.567e-10 -9.734 -9.805 -0.070 -1.43 H(0) 8.015e-35 H2 4.007e-35 4.009e-35 -34.397 -34.397 0.000 28.29 O(0) 8.291e-11 O2 4.145e-11 4.146e-11 -10.382 -10.382 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 749 atm) CH4(g) -101.58 -105.03 -3.46 CH4 CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.1 atm, phi 0.363 H2(g) -30.94 -34.40 -3.45 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 O2(g) -6.93 -10.38 -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: 883.69 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.06e-02 liters/mole P * Vm / RT: 1.25589 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.94 8.717e+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 7.290e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.716e+00 1.706e+00 ----------------------------Description of solution---------------------------- pH = 2.908 Charge balance pe = 12.460 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 808 Density (g/cm³) = 1.02365 Volume (L) = 1.04434 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.288e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.716e+00 Temperature (°C) = 75.00 Pressure (atm) = 883.69 Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.103426e+02 Total O = 5.858289e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.288e-03 1.237e-03 -2.890 -2.908 -0.017 0.00 OH- 3.594e-10 3.444e-10 -9.444 -9.463 -0.019 -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 -105.080 -105.079 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- 1.288e-03 1.235e-03 -2.890 -2.908 -0.018 26.96 CO3-2 2.062e-10 1.746e-10 -9.686 -9.758 -0.072 -0.46 H(0) 7.098e-35 H2 3.549e-35 3.550e-35 -34.450 -34.450 0.000 28.26 O(0) 8.292e-11 O2 4.146e-11 4.147e-11 -10.382 -10.382 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 884 atm) CH4(g) -101.54 -105.08 -3.53 CH4 CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375 H2(g) -30.94 -34.45 -3.51 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 O2(g) -6.87 -10.38 -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: 1047.35 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.91e-02 liters/mole P * Vm / RT: 1.43383 (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 3.492e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.781e+00 1.770e+00 ----------------------------Description of solution---------------------------- pH = 2.872 Charge balance pe = 12.493 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 869 Density (g/cm³) = 1.03011 Volume (L) = 1.04049 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.401e-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) = 1047.35 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.103356e+02 Total O = 5.870864e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.401e-03 1.344e-03 -2.854 -2.872 -0.018 0.00 OH- 3.833e-10 3.668e-10 -9.416 -9.436 -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 -105.138 -105.138 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- 1.401e-03 1.342e-03 -2.854 -2.872 -0.019 27.15 CO3-2 2.347e-10 1.976e-10 -9.630 -9.704 -0.075 0.64 H(0) 6.125e-35 H2 3.063e-35 3.064e-35 -34.514 -34.514 0.000 28.21 O(0) 8.292e-11 O2 4.146e-11 4.147e-11 -10.382 -10.382 0.000 30.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1047 atm) CH4(g) -101.51 -105.14 -3.63 CH4 CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 H2(g) -30.93 -34.51 -3.58 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 O2(g) -6.79 -10.38 -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 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 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 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 = 3.545 Charge balance pe = 9.293 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 231 Density (g/cm³) = 0.96086 Volume (L) = 1.05014 Activity of water = 0.996 Ionic strength (mol/kgw) = 2.919e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.216e-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 = 5.590968e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.919e-04 2.854e-04 -3.535 -3.545 -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 -87.885 -87.885 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- 2.919e-04 2.853e-04 -3.535 -3.545 -0.010 24.74 CO3-2 7.879e-11 7.191e-11 -10.104 -10.143 -0.040 -13.79 H(0) 1.613e-29 H2 8.066e-30 8.066e-30 -29.093 -29.093 0.000 28.56 O(0) 2.673e-15 O2 1.336e-15 1.336e-15 -14.874 -14.874 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 23 atm) CH4(g) -84.87 -87.88 -3.02 CH4 CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 H2(g) -25.98 -29.09 -3.11 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 O2(g) -11.75 -14.87 -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 4.045e-01 ----------------------------Description of solution---------------------------- pH = 3.416 Charge balance pe = 9.452 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 311 Density (g/cm³) = 0.96303 Volume (L) = 1.05598 Activity of water = 0.993 Ionic strength (mol/kgw) = 3.938e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 4.049e-01 Temperature (°C) = 100.00 Pressure (atm) = 44.15 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.109161e+02 Total O = 5.626716e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.938e-04 3.838e-04 -3.405 -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) 0.000e+00 CH4 0.000e+00 0.000e+00 -87.885 -87.885 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- 3.938e-04 3.836e-04 -3.405 -3.416 -0.011 24.81 CO3-2 8.198e-11 7.378e-11 -10.086 -10.132 -0.046 -13.47 H(0) 1.378e-29 H2 6.889e-30 6.889e-30 -29.162 -29.162 0.000 28.55 O(0) 3.513e-15 O2 1.757e-15 1.757e-15 -14.755 -14.755 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 44 atm) CH4(g) -84.86 -87.89 -3.03 CH4 CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 H2(g) -26.04 -29.16 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 O2(g) -11.62 -14.76 -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 = 3.349 Charge balance pe = 9.639 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 363 Density (g/cm³) = 0.96489 Volume (L) = 1.06054 Activity of water = 0.991 Ionic strength (mol/kgw) = 4.606e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 5.538e-01 Temperature (°C) = 100.00 Pressure (atm) = 63.31 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.108965e+02 Total O = 5.655461e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.606e-04 4.480e-04 -3.337 -3.349 -0.012 0.00 OH- 1.384e-09 1.344e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -88.732 -88.732 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- 4.606e-04 4.477e-04 -3.337 -3.349 -0.012 24.86 CO3-2 8.461e-11 7.552e-11 -10.073 -10.122 -0.049 -13.18 H(0) 7.767e-30 H2 3.883e-30 3.884e-30 -29.411 -29.411 0.000 28.54 O(0) 1.064e-14 O2 5.320e-15 5.321e-15 -14.274 -14.274 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 63 atm) CH4(g) -85.69 -88.73 -3.04 CH4 CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 H2(g) -26.28 -29.41 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 O2(g) -11.13 -14.27 -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 6.731e-01 ----------------------------Description of solution---------------------------- pH = 3.306 Charge balance pe = 9.728 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 400 Density (g/cm³) = 0.96649 Volume (L) = 1.06404 Activity of water = 0.989 Ionic strength (mol/kgw) = 5.088e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 6.740e-01 Temperature (°C) = 100.00 Pressure (atm) = 81.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.108738e+02 Total O = 5.678319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.088e-04 4.943e-04 -3.293 -3.306 -0.013 0.00 OH- 1.272e-09 1.234e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -89.029 -89.029 0.000 40.96 C(4) 6.740e-01 CO2 6.054e-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- 5.088e-04 4.939e-04 -3.293 -3.306 -0.013 24.91 CO3-2 8.690e-11 7.715e-11 -10.061 -10.113 -0.052 -12.92 H(0) 6.186e-30 H2 3.093e-30 3.093e-30 -29.510 -29.510 0.000 28.53 O(0) 1.621e-14 O2 8.103e-15 8.103e-15 -14.091 -14.091 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 81 atm) CH4(g) -85.98 -89.03 -3.05 CH4 CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 H2(g) -26.38 -29.51 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 O2(g) -10.94 -14.09 -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 7.702e-01 ----------------------------Description of solution---------------------------- pH = 3.276 Charge balance pe = 9.750 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 429 Density (g/cm³) = 0.96788 Volume (L) = 1.06668 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.455e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.714e-01 Temperature (°C) = 100.00 Pressure (atm) = 97.41 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.108478e+02 Total O = 5.696437e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.455e-04 5.295e-04 -3.263 -3.276 -0.013 0.00 OH- 1.203e-09 1.166e-09 -8.920 -8.933 -0.014 -6.33 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -88.923 -88.923 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- 5.455e-04 5.290e-04 -3.263 -3.277 -0.013 24.96 CO3-2 8.897e-11 7.868e-11 -10.051 -10.104 -0.053 -12.68 H(0) 6.311e-30 H2 3.155e-30 3.156e-30 -29.501 -29.501 0.000 28.52 O(0) 1.509e-14 O2 7.544e-15 7.545e-15 -14.122 -14.122 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 97 atm) CH4(g) -85.86 -88.92 -3.06 CH4 CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 H2(g) -26.36 -29.50 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 O2(g) -10.96 -14.12 -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 = 3.254 Charge balance pe = 9.727 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 451 Density (g/cm³) = 0.96910 Volume (L) = 1.06867 Activity of water = 0.986 Ionic strength (mol/kgw) = 5.747e-04 Mass of water (kg) = 9.982e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 8.512e-01 Temperature (°C) = 100.00 Pressure (atm) = 112.79 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108184e+02 Total O = 5.710863e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.747e-04 5.574e-04 -3.241 -3.254 -0.013 0.00 OH- 1.157e-09 1.120e-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) 0.000e+00 CH4 0.000e+00 0.000e+00 -88.525 -88.525 0.000 40.93 C(4) 8.512e-01 CO2 7.470e-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- 5.747e-04 5.569e-04 -3.241 -3.254 -0.014 25.00 CO3-2 9.088e-11 8.013e-11 -10.042 -10.096 -0.055 -12.47 H(0) 7.686e-30 H2 3.843e-30 3.844e-30 -29.415 -29.415 0.000 28.52 O(0) 9.880e-15 O2 4.940e-15 4.941e-15 -14.306 -14.306 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 113 atm) CH4(g) -85.46 -88.52 -3.07 CH4 CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 H2(g) -26.27 -29.42 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 O2(g) -11.14 -14.31 -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 9.179e-01 9.161e-01 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance pe = 9.618 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 469 Density (g/cm³) = 0.97021 Volume (L) = 1.07015 Activity of water = 0.985 Ionic strength (mol/kgw) = 5.989e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 9.179e-01 Temperature (°C) = 100.00 Pressure (atm) = 127.46 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.107856e+02 Total O = 5.722490e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.989e-04 5.805e-04 -3.223 -3.236 -0.014 0.00 OH- 1.124e-09 1.088e-09 -8.949 -8.963 -0.014 -6.46 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -87.493 -87.493 0.000 40.91 C(4) 9.179e-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- 5.989e-04 5.800e-04 -3.223 -3.237 -0.014 25.04 CO3-2 9.268e-11 8.152e-11 -10.033 -10.089 -0.056 -12.26 H(0) 1.356e-29 H2 6.781e-30 6.782e-30 -29.169 -29.169 0.000 28.51 O(0) 3.088e-15 O2 1.544e-15 1.544e-15 -14.811 -14.811 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 127 atm) CH4(g) -84.42 -87.49 -3.08 CH4 CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 H2(g) -26.02 -29.17 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 O2(g) -11.64 -14.81 -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 = 3.222 Charge balance pe = 9.676 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 485 Density (g/cm³) = 0.97124 Volume (L) = 1.07126 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.197e-04 Mass of water (kg) = 9.976e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.752e-01 Temperature (°C) = 100.00 Pressure (atm) = 141.77 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.107494e+02 Total O = 5.732045e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.197e-04 6.004e-04 -3.208 -3.222 -0.014 0.00 OH- 1.099e-09 1.064e-09 -8.959 -8.973 -0.014 -6.51 H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -87.822 -87.822 0.000 40.89 C(4) 9.752e-01 CO2 8.427e-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- 6.197e-04 5.998e-04 -3.208 -3.222 -0.014 25.08 CO3-2 9.442e-11 8.289e-11 -10.025 -10.081 -0.057 -12.07 H(0) 1.097e-29 H2 5.487e-30 5.487e-30 -29.261 -29.261 0.000 28.50 O(0) 4.593e-15 O2 2.297e-15 2.297e-15 -14.639 -14.639 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 142 atm) CH4(g) -84.74 -87.82 -3.09 CH4 CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 H2(g) -26.10 -29.26 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 O2(g) -11.46 -14.64 -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 = 3.209 Charge balance pe = 9.776 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 498 Density (g/cm³) = 0.97222 Volume (L) = 1.07208 Activity of water = 0.984 Ionic strength (mol/kgw) = 6.383e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.026e+00 Temperature (°C) = 100.00 Pressure (atm) = 156.12 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.107098e+02 Total O = 5.740106e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.383e-04 6.181e-04 -3.195 -3.209 -0.014 0.00 OH- 1.080e-09 1.045e-09 -8.966 -8.981 -0.015 -6.57 H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -88.507 -88.507 0.000 40.88 C(4) 1.026e+00 CO2 8.811e-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- 6.383e-04 6.176e-04 -3.195 -3.209 -0.014 25.11 CO3-2 9.617e-11 8.428e-11 -10.017 -10.074 -0.057 -11.87 H(0) 7.247e-30 H2 3.624e-30 3.624e-30 -29.441 -29.441 0.000 28.50 O(0) 1.026e-14 O2 5.129e-15 5.130e-15 -14.290 -14.290 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 156 atm) CH4(g) -85.41 -88.51 -3.09 CH4 CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 H2(g) -26.28 -29.44 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 O2(g) -11.10 -14.29 -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 = 9.830 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 511 Density (g/cm³) = 0.97320 Volume (L) = 1.07268 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.556e-04 Mass of water (kg) = 9.969e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.072e+00 Temperature (°C) = 100.00 Pressure (atm) = 170.91 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.106671e+02 Total O = 5.747128e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.556e-04 6.347e-04 -3.183 -3.197 -0.014 0.00 OH- 1.065e-09 1.029e-09 -8.973 -8.987 -0.015 -6.63 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -88.838 -88.838 0.000 40.86 C(4) 1.072e+00 CO2 9.158e-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- 6.556e-04 6.341e-04 -3.183 -3.198 -0.014 25.15 CO3-2 9.797e-11 8.572e-11 -10.009 -10.067 -0.058 -11.67 H(0) 5.877e-30 H2 2.939e-30 2.939e-30 -29.532 -29.532 0.000 28.49 O(0) 1.518e-14 O2 7.591e-15 7.592e-15 -14.120 -14.120 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 171 atm) CH4(g) -85.74 -88.84 -3.10 CH4 CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 H2(g) -26.36 -29.53 -3.17 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 O2(g) -10.92 -14.12 -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 = 3.187 Charge balance pe = 9.809 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 523 Density (g/cm³) = 0.97420 Volume (L) = 1.07310 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.725e-04 Mass of water (kg) = 9.965e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.116e+00 Temperature (°C) = 100.00 Pressure (atm) = 186.59 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.106213e+02 Total O = 5.753469e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.725e-04 6.508e-04 -3.172 -3.187 -0.014 0.00 OH- 1.052e-09 1.017e-09 -8.978 -8.993 -0.015 -6.69 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -88.580 -88.580 0.000 40.84 C(4) 1.116e+00 CO2 9.483e-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- 6.725e-04 6.501e-04 -3.172 -3.187 -0.015 25.19 CO3-2 9.987e-11 8.726e-11 -10.001 -10.059 -0.059 -11.46 H(0) 6.695e-30 H2 3.347e-30 3.348e-30 -29.475 -29.475 0.000 28.48 O(0) 1.137e-14 O2 5.687e-15 5.688e-15 -14.245 -14.245 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 187 atm) CH4(g) -85.47 -88.58 -3.11 CH4 CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 H2(g) -26.30 -29.48 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 O2(g) -11.04 -14.25 -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 = 3.176 Charge balance pe = 9.705 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 536 Density (g/cm³) = 0.97525 Volume (L) = 1.07339 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.893e-04 Mass of water (kg) = 9.960e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.158e+00 Temperature (°C) = 100.00 Pressure (atm) = 203.65 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105729e+02 Total O = 5.759412e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.893e-04 6.669e-04 -3.162 -3.176 -0.014 0.00 OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.75 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -87.659 -87.659 0.000 40.82 C(4) 1.158e+00 CO2 9.796e-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- 6.893e-04 6.662e-04 -3.162 -3.176 -0.015 25.24 CO3-2 1.020e-10 8.895e-11 -9.992 -10.051 -0.059 -11.24 H(0) 1.116e-29 H2 5.582e-30 5.583e-30 -29.253 -29.253 0.000 28.48 O(0) 3.967e-15 O2 1.984e-15 1.984e-15 -14.703 -14.702 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 204 atm) CH4(g) -84.54 -87.66 -3.12 CH4 CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 H2(g) -26.07 -29.25 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 O2(g) -11.49 -14.70 -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 = 9.737 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 548 Density (g/cm³) = 0.97639 Volume (L) = 1.07354 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.068e-04 Mass of water (kg) = 9.956e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 100.00 Pressure (atm) = 222.60 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.105220e+02 Total O = 5.765186e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.068e-04 6.835e-04 -3.151 -3.165 -0.015 0.00 OH- 1.032e-09 9.968e-10 -8.986 -9.001 -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 -87.824 -87.824 0.000 40.80 C(4) 1.201e+00 CO2 1.010e+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- 7.068e-04 6.828e-04 -3.151 -3.166 -0.015 25.28 CO3-2 1.043e-10 9.085e-11 -9.982 -10.042 -0.060 -10.99 H(0) 9.954e-30 H2 4.977e-30 4.978e-30 -29.303 -29.303 0.000 28.47 O(0) 4.824e-15 O2 2.412e-15 2.413e-15 -14.618 -14.618 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 223 atm) CH4(g) -84.69 -87.82 -3.13 CH4 CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 H2(g) -26.11 -29.30 -3.19 H2 H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 O2(g) -11.40 -14.62 -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: 244.03 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 = 3.154 Charge balance pe = 9.846 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 561 Density (g/cm³) = 0.97763 Volume (L) = 1.07359 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.252e-04 Mass of water (kg) = 9.951e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.244e+00 Temperature (°C) = 100.00 Pressure (atm) = 244.03 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 Total H = 1.104690e+02 Total O = 5.770981e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.252e-04 7.011e-04 -3.140 -3.154 -0.015 0.00 OH- 1.025e-09 9.891e-10 -8.989 -9.005 -0.015 -6.91 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -88.609 -88.609 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- 7.252e-04 7.004e-04 -3.140 -3.155 -0.015 25.34 CO3-2 1.069e-10 9.302e-11 -9.971 -10.031 -0.061 -10.71 H(0) 6.207e-30 H2 3.103e-30 3.104e-30 -29.508 -29.508 0.000 28.46 O(0) 1.195e-14 O2 5.973e-15 5.974e-15 -14.224 -14.224 0.000 33.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 244 atm) CH4(g) -85.46 -88.61 -3.14 CH4 CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 H2(g) -26.31 -29.51 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 O2(g) -10.99 -14.22 -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 = 3.143 Charge balance pe = 9.726 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 575 Density (g/cm³) = 0.97902 Volume (L) = 1.07352 Activity of water = 0.980 Ionic strength (mol/kgw) = 7.451e-04 Mass of water (kg) = 9.946e-01 Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.288e+00 Temperature (°C) = 100.00 Pressure (atm) = 268.56 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 45 Total H = 1.104146e+02 Total O = 5.776956e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.451e-04 7.201e-04 -3.128 -3.143 -0.015 0.00 OH- 1.019e-09 9.828e-10 -8.992 -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 -87.553 -87.553 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- 7.451e-04 7.193e-04 -3.128 -3.143 -0.015 25.40 CO3-2 1.100e-10 9.553e-11 -9.959 -10.020 -0.061 -10.40 H(0) 1.114e-29 H2 5.571e-30 5.572e-30 -29.254 -29.254 0.000 28.45 O(0) 3.550e-15 O2 1.775e-15 1.775e-15 -14.751 -14.751 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 269 atm) CH4(g) -84.39 -87.55 -3.16 CH4 CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 H2(g) -26.05 -29.25 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 O2(g) -11.51 -14.75 -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 1.326e+00 ----------------------------Description of solution---------------------------- pH = 3.130 Charge balance pe = 9.731 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 591 Density (g/cm³) = 0.98059 Volume (L) = 1.07332 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.670e-04 Mass of water (kg) = 9.941e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.334e+00 Temperature (°C) = 100.00 Pressure (atm) = 296.94 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 Total H = 1.103592e+02 Total O = 5.783251e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.670e-04 7.409e-04 -3.115 -3.130 -0.015 0.00 OH- 1.014e-09 9.781e-10 -8.994 -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 -87.497 -87.497 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- 7.670e-04 7.401e-04 -3.115 -3.131 -0.015 25.46 CO3-2 1.136e-10 9.848e-11 -9.945 -10.007 -0.062 -10.05 H(0) 1.123e-29 H2 5.613e-30 5.614e-30 -29.251 -29.251 0.000 28.44 O(0) 3.327e-15 O2 1.663e-15 1.664e-15 -14.779 -14.779 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 297 atm) CH4(g) -84.32 -87.50 -3.18 CH4 CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 H2(g) -26.03 -29.25 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 O2(g) -11.53 -14.78 -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: 329.98 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.26e-02 liters/mole P * Vm / RT: 0.67435 (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 3.545e-01 2.783e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.383e+00 1.374e+00 ----------------------------Description of solution---------------------------- pH = 3.117 Charge balance pe = 1.957 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 607 Density (g/cm³) = 0.98238 Volume (L) = 1.07300 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.912e-04 Mass of water (kg) = 9.936e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 100.00 Pressure (atm) = 329.98 Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 80 Total H = 1.103035e+02 Total O = 5.789991e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.912e-04 7.640e-04 -3.102 -3.117 -0.015 0.00 OH- 1.012e-09 9.753e-10 -8.995 -9.011 -0.016 -7.21 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 C(-4) 6.267e-26 CH4 6.267e-26 6.268e-26 -25.203 -25.203 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- 7.912e-04 7.632e-04 -3.102 -3.117 -0.016 25.54 CO3-2 1.178e-10 1.020e-10 -9.929 -9.992 -0.063 -9.65 H(0) 4.089e-14 H2 2.044e-14 2.045e-14 -13.689 -13.689 0.000 28.43 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.927 -45.927 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 330 atm) CH4(g) -22.01 -25.20 -3.19 CH4 CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 H2(g) -10.46 -13.69 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 O2(g) -42.66 -45.93 -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 3.545e-01 3.820e-01 2.758e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.434e+00 1.424e+00 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance pe = 2.686 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 626 Density (g/cm³) = 0.98441 Volume (L) = 1.07252 Activity of water = 0.978 Ionic strength (mol/kgw) = 8.185e-04 Mass of water (kg) = 9.931e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.434e+00 Temperature (°C) = 100.00 Pressure (atm) = 368.63 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 80 Total H = 1.102484e+02 Total O = 5.797289e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.185e-04 7.900e-04 -3.087 -3.102 -0.015 0.00 OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.35 H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 C(-4) 1.180e-31 CH4 1.180e-31 1.180e-31 -30.928 -30.928 0.000 40.65 C(4) 1.434e+00 CO2 1.176e+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- 8.185e-04 7.891e-04 -3.087 -3.103 -0.016 25.63 CO3-2 1.229e-10 1.061e-10 -9.911 -9.974 -0.064 -9.19 H(0) 1.468e-15 H2 7.339e-16 7.340e-16 -15.134 -15.134 0.000 28.41 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.066 -43.066 0.000 32.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 369 atm) CH4(g) -27.71 -30.93 -3.22 CH4 CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 H2(g) -11.89 -15.13 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 O2(g) -39.78 -43.07 -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: 414.01 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.58e-02 liters/mole P * Vm / RT: 0.75402 (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 = 3.087 Charge balance pe = 2.182 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 647 Density (g/cm³) = 0.98675 Volume (L) = 1.07187 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.494e-04 Mass of water (kg) = 9.926e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.489e+00 Temperature (°C) = 100.00 Pressure (atm) = 414.01 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 89 Total H = 1.101946e+02 Total O = 5.805251e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.494e-04 8.194e-04 -3.071 -3.087 -0.016 0.00 OH- 1.015e-09 9.773e-10 -8.994 -9.010 -0.016 -7.50 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 C(-4) 1.663e-27 CH4 1.663e-27 1.663e-27 -26.779 -26.779 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- 8.494e-04 8.184e-04 -3.071 -3.087 -0.016 25.73 CO3-2 1.289e-10 1.111e-10 -9.890 -9.954 -0.065 -8.66 H(0) 1.544e-14 H2 7.718e-15 7.719e-15 -14.113 -14.112 0.000 28.40 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.144 -45.144 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 414 atm) CH4(g) -23.54 -26.78 -3.24 CH4 CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 H2(g) -10.85 -14.11 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 O2(g) -41.84 -45.14 -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: 0.80761 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.66 4.567e+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 = 3.069 Charge balance pe = 1.967 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 670 Density (g/cm³) = 0.98942 Volume (L) = 1.07101 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.846e-04 Mass of water (kg) = 9.922e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.546e+00 Temperature (°C) = 100.00 Pressure (atm) = 467.40 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 98 Total H = 1.101431e+02 Total O = 5.813977e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.846e-04 8.529e-04 -3.053 -3.069 -0.016 0.00 OH- 1.022e-09 9.834e-10 -8.991 -9.007 -0.017 -7.67 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 C(-4) 1.161e-25 CH4 1.161e-25 1.162e-25 -24.935 -24.935 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- 8.846e-04 8.518e-04 -3.053 -3.070 -0.016 25.85 CO3-2 1.362e-10 1.171e-10 -9.866 -9.932 -0.066 -8.06 H(0) 4.285e-14 H2 2.143e-14 2.143e-14 -13.669 -13.669 0.000 28.38 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.071 -46.071 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 467 atm) CH4(g) -21.66 -24.93 -3.27 CH4 CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.7 atm, phi 0.465 H2(g) -10.38 -13.67 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 O2(g) -42.74 -46.07 -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: 530.36 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.03e-02 liters/mole P * Vm / RT: 0.87192 (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 = 3.050 Charge balance pe = 2.038 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 697 Density (g/cm³) = 0.99250 Volume (L) = 1.06991 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.252e-04 Mass of water (kg) = 9.917e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 100.00 Pressure (atm) = 530.36 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 49 Total H = 1.100951e+02 Total O = 5.823559e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.252e-04 8.915e-04 -3.034 -3.050 -0.016 0.00 OH- 1.034e-09 9.942e-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) 4.237e-26 CH4 4.237e-26 4.238e-26 -25.373 -25.373 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- 9.252e-04 8.903e-04 -3.034 -3.050 -0.017 25.98 CO3-2 1.450e-10 1.243e-10 -9.839 -9.905 -0.067 -7.37 H(0) 3.180e-14 H2 1.590e-14 1.590e-14 -13.799 -13.799 0.000 28.35 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.859 -45.859 0.000 32.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 530 atm) CH4(g) -22.06 -25.37 -3.31 CH4 CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 H2(g) -10.48 -13.80 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 O2(g) -42.50 -45.86 -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: 604.72 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole P * Vm / RT: 0.94842 (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 = 3.029 Charge balance pe = 1.947 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 728 Density (g/cm³) = 0.99605 Volume (L) = 1.06852 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.721e-04 Mass of water (kg) = 9.913e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.672e+00 Temperature (°C) = 100.00 Pressure (atm) = 604.72 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.100517e+02 Total O = 5.834087e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.721e-04 9.361e-04 -3.012 -3.029 -0.016 0.00 OH- 1.052e-09 1.011e-09 -8.978 -8.995 -0.017 -8.07 H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 C(-4) 3.145e-25 CH4 3.145e-25 3.146e-25 -24.502 -24.502 0.000 40.42 C(4) 1.672e+00 CO2 1.338e+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- 9.721e-04 9.348e-04 -3.012 -3.029 -0.017 26.13 CO3-2 1.557e-10 1.331e-10 -9.808 -9.876 -0.068 -6.59 H(0) 4.977e-14 H2 2.488e-14 2.489e-14 -13.604 -13.604 0.000 28.33 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.303 -46.303 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 605 atm) CH4(g) -21.15 -24.50 -3.35 CH4 CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 H2(g) -10.26 -13.60 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 O2(g) -42.91 -46.30 -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: 692.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.59e-02 liters/mole P * Vm / RT: 1.03895 (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 9.329e-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 = 1.883 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 762 Density (g/cm³) = 1.00012 Volume (L) = 1.06678 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.027e-03 Mass of water (kg) = 9.910e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.740e+00 Temperature (°C) = 100.00 Pressure (atm) = 692.71 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.100142e+02 Total O = 5.845641e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.027e-03 9.881e-04 -2.988 -3.005 -0.017 0.00 OH- 1.080e-09 1.037e-09 -8.967 -8.984 -0.018 -8.32 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 C(-4) 1.478e-24 CH4 1.478e-24 1.478e-24 -23.830 -23.830 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- 1.027e-03 9.866e-04 -2.988 -3.006 -0.017 26.30 CO3-2 1.689e-10 1.439e-10 -9.772 -9.842 -0.069 -5.71 H(0) 6.891e-14 H2 3.445e-14 3.446e-14 -13.463 -13.463 0.000 28.30 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.651 -46.651 0.000 32.04 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 693 atm) CH4(g) -20.43 -23.83 -3.40 CH4 CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 H2(g) -10.08 -13.46 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 O2(g) -43.22 -46.65 -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: 797.07 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.40e-02 liters/mole P * Vm / RT: 1.14578 (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 1.795e+00 ----------------------------Description of solution---------------------------- pH = 2.979 Charge balance pe = 1.818 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 803 Density (g/cm³) = 1.00480 Volume (L) = 1.06465 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.091e-03 Mass of water (kg) = 9.907e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.812e+00 Temperature (°C) = 100.00 Pressure (atm) = 797.07 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.099840e+02 Total O = 5.858298e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.091e-03 1.049e-03 -2.962 -2.979 -0.017 0.00 OH- 1.119e-09 1.073e-09 -8.951 -8.969 -0.018 -8.59 H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 C(-4) 7.099e-24 CH4 7.099e-24 7.101e-24 -23.149 -23.149 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- 1.091e-03 1.048e-03 -2.962 -2.980 -0.018 26.49 CO3-2 1.852e-10 1.572e-10 -9.732 -9.803 -0.071 -4.72 H(0) 9.501e-14 H2 4.751e-14 4.752e-14 -13.323 -13.323 0.000 28.27 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.007 -47.006 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 797 atm) CH4(g) -19.69 -23.15 -3.46 CH4 CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 H2(g) -9.90 -13.32 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 O2(g) -43.53 -47.01 -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: 921.17 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.23e-02 liters/mole P * Vm / RT: 1.27175 (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 = 1.804 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 850 Density (g/cm³) = 1.01017 Volume (L) = 1.06204 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.168e-03 Mass of water (kg) = 9.905e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.888e+00 Temperature (°C) = 100.00 Pressure (atm) = 921.17 Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 Total H = 1.099625e+02 Total O = 5.872118e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.168e-03 1.121e-03 -2.933 -2.950 -0.018 0.00 OH- 1.174e-09 1.125e-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) 1.390e-23 CH4 1.390e-23 1.391e-23 -22.857 -22.857 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 26.70 CO3-2 2.054e-10 1.737e-10 -9.687 -9.760 -0.073 -3.62 H(0) 1.035e-13 H2 5.173e-14 5.174e-14 -13.286 -13.286 0.000 28.24 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.171 -47.171 0.000 31.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 921 atm) CH4(g) -19.33 -22.86 -3.53 CH4 CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 H2(g) -9.82 -13.29 -3.47 H2 H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 O2(g) -43.64 -47.17 -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: 1069.25 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.07e-02 liters/mole P * Vm / RT: 1.42049 (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 5.632e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.967e+00 1.948e+00 ----------------------------Description of solution---------------------------- pH = 2.918 Charge balance pe = 1.838 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 905 Density (g/cm³) = 1.01630 Volume (L) = 1.05891 Activity of water = 0.970 Ionic strength (mol/kgw) = 1.259e-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) = 1069.25 Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 43 Total H = 1.099512e+02 Total O = 5.887150e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 0.00 OH- 1.252e-09 1.198e-09 -8.903 -8.922 -0.019 -9.21 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 C(-4) 1.154e-23 CH4 1.154e-23 1.154e-23 -22.938 -22.938 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- 1.259e-03 1.206e-03 -2.900 -2.919 -0.019 26.93 CO3-2 2.308e-10 1.943e-10 -9.637 -9.712 -0.075 -2.39 H(0) 8.961e-14 H2 4.481e-14 4.482e-14 -13.349 -13.349 0.000 28.20 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.155 -47.154 0.000 31.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1069 atm) CH4(g) -19.33 -22.94 -3.61 CH4 CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 H2(g) -9.82 -13.35 -3.53 H2 H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 O2(g) -43.57 -47.15 -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: 1246.77 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole P * Vm / RT: 1.59665 (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 -2.400e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.049e+00 2.029e+00 ----------------------------Description of solution---------------------------- pH = 2.882 Charge balance pe = 1.944 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 970 Density (g/cm³) = 1.02323 Volume (L) = 1.05523 Activity of water = 0.969 Ionic strength (mol/kgw) = 1.370e-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) = 1246.77 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.099517e+02 Total O = 5.903410e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.370e-03 1.313e-03 -2.863 -2.882 -0.018 0.00 OH- 1.362e-09 1.302e-09 -8.866 -8.885 -0.020 -9.57 H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 C(-4) 2.645e-24 CH4 2.645e-24 2.646e-24 -23.578 -23.577 0.000 39.91 C(4) 2.049e+00 CO2 1.582e+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- 1.370e-03 1.310e-03 -2.863 -2.883 -0.019 27.20 CO3-2 2.631e-10 2.202e-10 -9.580 -9.657 -0.077 -1.04 H(0) 5.530e-14 H2 2.765e-14 2.766e-14 -13.558 -13.558 0.000 28.16 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.864 -46.864 0.000 31.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1247 atm) CH4(g) -19.87 -23.58 -3.71 CH4 CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 H2(g) -9.96 -13.56 -3.60 H2 H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 O2(g) -43.20 -46.86 -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. ------------------------------------ ----------------------------- End of Run after 0.1 Seconds. -----------------------------