diff --git a/CMakeLists.txt b/CMakeLists.txt index ac885a5a..e8ef0e1e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,7 +1,9 @@ cmake_minimum_required (VERSION 3.9) SET(phreeqc_EXAMPLES +co2.dat co2.tsv +co2_VP.dat ex1 ex2 ex2b diff --git a/co2.dat b/co2.dat new file mode 100644 index 00000000..42eb366c --- /dev/null +++ b/co2.dat @@ -0,0 +1,84 @@ +P 25.oC 50.oC 75.oC 100oC +10.7 0.3000 +26.3 0.7068 +35.8 0.9356 +50.1 1.2051 +50.1 1.2203 +75.2 1.3932 +100.2 1.4186 +101.4 1.4339 +136.0 1.4695 +150.4 1.4695 +151.6 1.4898 +176.6 1.5254 +200.5 1.5203 +202.9 1.5610 +249.4 1.5763 +299.5 1.6220 +399.8 1.7237 +9.5 0.1831 +25.3 0.433 +40.5 0.612 +50.6 0.771 +50.7 0.769 +60.6 0.908 +68.2 0.932 +70.8 0.994 +75.3 0.989 +76.0 1.005 +80.8 1.075 +87.2 0.999 +90.9 1.133 +100.9 1.162 +101 1.176 +101.3 1.180 +101.3 1.143 +101.3 1.121 +111.0 1.191 +121.0 1.214 +122.1 1.188 +126.7 1.194 +141.1 1.231 +147.5 1.257 +147.5 1.253 +152.0 1.234 +152.0 1.191 +176.8 1.285 +200 1.307 +201 1.334 +202.7 1.300 +301 1.431 +304.0 1.398 +405.3 1.485 +500 1.599 +608 1.639 +709.3 1.710 +8.4 0.0864 +25.1 0.3051 +51.3 0.5695 +75.2 0.7576 +101.4 0.9153 +150.4 1.0983 +199.3 1.1898 +201.7 1.1898 +299.5 1.3119 +399.8 1.4237 +699.3 1.6729 +3.2 0.025 +5.9 0.054 +9.1 0.088 +11.8 0.116 +14.3 0.145 +17.9 0.183 +22.8 0.231 +25.0 0.239 +50.0 0.454 +75.0 0.637 +100.0 0.788 +150.0 1.014 +197.4 1.133 +200.0 1.146 +300.0 1.317 +400.0 1.445 +493.5 1.599 +700.0 1.718 diff --git a/co2_VP.dat b/co2_VP.dat new file mode 100644 index 00000000..da032c14 --- /dev/null +++ b/co2_VP.dat @@ -0,0 +1,140 @@ +Vm 25ºC 50ºC 100ºC 150ºC +1.195 18.537 +0.955 22.572 +0.796 26.371 +0.684 29.865 +0.596 33.307 +0.528 36.494 +0.476 39.407 +0.432 42.170 +0.490 38.585 +0.324 50.489 +0.246 57.871 +0.200 62.155 +0.058 74.739 +0.053 109.870 +0.049 180.783 +0.046 308.620 +0.043 523.452 +0.040 864.844 +0.038 1325.170 +0.188 63.114 +0.186 63.247 +0.184 63.403 +0.180 63.451 +0.175 63.446 +0.163 63.450 +0.119 63.468 +0.077 63.467 +0.077 63.456 +0.062 63.474 +0.062 63.513 +0.062 63.593 +0.062 63.760 +0.062 64.151 +0.061 65.259 +0.061 65.370 +0.060 67.514 +0.190 62.946 +0.186 63.231 +0.184 63.377 +0.178 63.450 +0.114 63.462 +0.068 63.459 +0.062 63.550 +0.062 64.073 + +1.195 20.445 +0.955 25.026 +0.796 29.397 +0.684 33.475 +0.596 37.559 +0.528 41.400 +0.476 44.982 +0.324 59.524 +0.246 70.782 +0.200 79.158 +0.168 85.738 +0.146 90.682 +0.132 94.048 +0.119 97.232 +0.109 100.111 +0.109 100.118 +0.099 103.257 +0.091 106.665 +0.084 110.491 +0.078 115.297 +0.073 121.776 +0.068 130.848 +0.064 142.376 +0.064 145.229 +0.058 180.898 +0.053 245.038 +0.049 350.279 +0.046 518.686 +0.043 781.537 +0.040 1178.980 +0.038 1697.790 + +1.195 24.2483 +0.955 29.8914 +0.796 35.3693 +0.684 40.5672 +0.596 45.863 +0.528 50.959 +0.476 55.798 +0.490 54.413 +0.324 76.745 +0.246 95.130 +0.200 110.947 +0.168 125.564 +0.146 138.669 +0.132 149.054 +0.119 160.256 +0.109 171.567 +0.099 184.991 +0.091 199.951 +0.084 216.386 +0.078 235.395 +0.073 258.216 +0.068 286.180 +0.064 317.264 +0.064 324.641 +0.058 403.553 +0.053 522.315 +0.049 691.824 +0.043 1289.390 +0.040 1792.290 +0.038 2419.970 + +1.195 28.031 +0.955 34.713 +0.796 41.266 +0.684 47.547 +0.596 54.026 +0.528 60.318 +0.476 66.370 +0.490 64.628 +0.324 93.426 +0.246 111.587 +0.200 141.534 +0.168 164.001 +0.146 185.206 +0.132 202.746 +0.119 222.250 +0.109 242.450 +0.109 242.478 +0.099 266.859 +0.091 294.204 +0.084 324.034 +0.078 357.992 +0.073 397.723 +0.068 444.846 +0.064 495.431 +0.064 507.212 +0.058 628.422 +0.053 799.215 +0.049 1030.05 +0.043 1782.41 +0.040 2384.27 +0.038 3117.01 diff --git a/ex22 b/ex22 index 0bc0fb9e..5aa44f78 100644 --- a/ex22 +++ b/ex22 @@ -1,58 +1,67 @@ -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. +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, 150 oC. +#PRINT; -reset false SOLUTION 1 GAS_PHASE 1 -fixed_volume CO2(g) 0 H2O(g) 0 REACTION - CO2 1; 0 27*1 + CO2 1; 0 31*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" +USER_GRAPH 1 Example 22, + -chart_title "CO2 solubility at high pressures, 25 - 100 ºC" + -plot_csv_file co2.dat + -axis_titles "Pressure / atm" "CO2 / (mol/kgw)" -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 +USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC + -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937" + -plot_csv_file co2_VP.dat + -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm" + -axis_scale x_axis 0 0.7 + -axis_scale y_axis 0 700 -connect_simulations false - 10 plot_xy gas_vm, gas_p symbol = None - -end + 10 graph_x gas_vm : graph_y gas_p END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 29*1 REACTION_TEMPERATURE 2 50 -USER_GRAPH 2 - -headings 50C END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 27*1 REACTION_TEMPERATURE 3 75 -USER_GRAPH 2 - -headings 75C +USER_GRAPH 2; -active false END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 28*1 REACTION_TEMPERATURE 4 100 -USER_GRAPH 2 - -headings 100C +USER_GRAPH 2; -active true +END + +USE solution 1 +USE gas_phase 1 +REACTION + CO2 1; 0 26*1 +REACTION_TEMPERATURE 5 + 150 +USER_GRAPH 1; -active false +USER_GRAPH 2; -active true END diff --git a/ex22.out b/ex22.out index ca9d6a6e..12ba92e7 100644 --- a/ex22.out +++ b/ex22.out @@ -1,6 +1,6 @@ - Input file: ../examples/ex22 - Output file: ex22.out -Database file: ../database/phreeqc.dat + Input file: C:\GitPrograms\phreeqc3-1\examples\ex22 + Output file: C:\GitPrograms\phreeqc3-1\examples\ex22.out +Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.8.2-16969\database\phreeqc.dat ------------------ Reading data base. @@ -20,8 +20,8 @@ Reading data base. 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. + 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, 150 oC. SOLUTION 1 GAS_PHASE 1 fixed_volume @@ -29,32 +29,33 @@ Reading input data for simulation 1. H2O(g) 0 REACTION CO2 1 - 0 27*1 + 0 31*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" + USER_GRAPH 1 Example 22, + -chart_title "CO2 solubility at high pressures, 25 - 100 ºC" + -plot_csv_file co2.dat + -axis_titles "Pressure / atm" "CO2 / (mol/kgw)" -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 + USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC + -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937" + -plot_csv_file co2_VP.dat + -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm" + -axis_scale x_axis 0 0.7 + -axis_scale y_axis 0 700 -connect_simulations false - 10 plot_xy gas_vm, gas_p symbol = None - -end + 10 graph_x gas_vm : graph_y gas_p 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. + Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with + Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. ------------------------------------------- Beginning of initial solution calculations. @@ -72,15 +73,15 @@ Initial solution 1. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (uS/cm, 25oC) = 0 + Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 @@ -90,7 +91,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 @@ -161,15 +162,15 @@ H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 pH = 7.000 Charge balance pe = 11.047 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99700 + Specific Conductance (uS/cm, 25oC) = 0 + Density (g/cm3) = 0.99700 Volume (L) = 1.00299 Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.006e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 0.03 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 @@ -180,7 +181,7 @@ H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 @@ -244,17 +245,17 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 ----------------------------Description of solution---------------------------- pH = 3.368 Charge balance - pe = 14.672 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 155 - Density (g/cm³) = 1.00156 + pe = 14.674 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 165 + Density (g/cm3) = 1.00156 Volume (L) = 1.01670 - Viscosity (mPa s) = 0.91920 + Viscosity (mPa s) = 0.89006 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 + Temperature (oC) = 25.00 Pressure (atm) = 13.23 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -265,28 +266,28 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 -120.321 -120.321 0.000 35.47 + CH4 0.000e+00 0.000e+00 -120.337 -120.337 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 24.61 CO3-2 5.227e-11 4.754e-11 -10.282 -10.323 -0.041 -3.86 -H(0) 1.160e-39 - H2 5.798e-40 5.798e-40 -39.237 -39.237 0.000 28.60 -O(0) 2.383e-14 - O2 1.191e-14 1.192e-14 -13.924 -13.924 0.000 30.38 +H(0) 1.149e-39 + H2 5.745e-40 5.746e-40 -39.241 -39.241 0.000 28.60 +O(0) 2.426e-14 + O2 1.213e-14 1.213e-14 -13.916 -13.916 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 + CH4(g) -117.53 -120.34 -2.81 CH4 CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928 H2(g) -36.13 -39.24 -3.11 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878 @@ -338,17 +339,17 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 ----------------------------Description of solution---------------------------- pH = 3.241 Charge balance - pe = 14.793 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 193 - Density (g/cm³) = 1.00523 + pe = 14.795 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 218 + Density (g/cm3) = 1.00523 Volume (L) = 1.02762 - Viscosity (mPa s) = 0.94202 + Viscosity (mPa s) = 0.88995 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) = 7.506e-01 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 25.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -359,32 +360,32 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 -120.022 -120.022 0.000 35.49 + CH4 0.000e+00 0.000e+00 -120.036 -120.036 0.000 35.49 C(4) 7.506e-01 CO2 7.304e-01 7.304e-01 -0.136 -0.136 0.000 34.42 (CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84 HCO3- 5.901e-04 5.742e-04 -3.229 -3.241 -0.012 24.66 CO3-2 5.380e-11 4.823e-11 -10.269 -10.317 -0.047 -3.73 -H(0) 1.177e-39 - H2 5.884e-40 5.885e-40 -39.230 -39.230 0.000 28.59 -O(0) 2.227e-14 - O2 1.114e-14 1.114e-14 -13.953 -13.953 0.000 30.36 +H(0) 1.167e-39 + H2 5.836e-40 5.837e-40 -39.234 -39.234 0.000 28.59 +O(0) 2.264e-14 + O2 1.132e-14 1.132e-14 -13.946 -13.946 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 26 atm) - CH4(g) -117.20 -120.02 -2.82 CH4 + CH4(g) -117.22 -120.04 -2.82 CH4 CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862 H2(g) -36.12 -39.23 -3.11 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766 - O2(g) -11.05 -13.95 -2.91 O2 + O2(g) -11.04 -13.95 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -432,17 +433,17 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 14.865 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 212 - Density (g/cm³) = 1.00802 + pe = 14.834 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 248 + Density (g/cm3) = 1.00802 Volume (L) = 1.03574 - Viscosity (mPa s) = 0.95902 + Viscosity (mPa s) = 0.88983 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.833e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.002e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 37.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -453,32 +454,32 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 -119.972 -119.972 0.000 35.51 + CH4 0.000e+00 0.000e+00 -119.730 -119.730 0.000 35.51 C(4) 1.002e+00 CO2 9.669e-01 9.670e-01 -0.015 -0.015 0.000 34.42 (CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83 HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.70 CO3-2 5.494e-11 4.887e-11 -10.260 -10.311 -0.051 -3.61 -H(0) 1.117e-39 - H2 5.584e-40 5.585e-40 -39.253 -39.253 0.000 28.59 -O(0) 2.393e-14 - O2 1.197e-14 1.197e-14 -13.922 -13.922 0.000 30.35 +H(0) 1.283e-39 + H2 6.416e-40 6.418e-40 -39.193 -39.193 0.000 28.59 +O(0) 1.813e-14 + O2 9.065e-15 9.066e-15 -14.043 -14.043 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 37 atm) - CH4(g) -117.15 -119.97 -2.82 CH4 + CH4(g) -116.91 -119.73 -2.82 CH4 CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803 - H2(g) -36.13 -39.25 -3.12 H2 + H2(g) -36.07 -39.19 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666 - O2(g) -11.01 -13.92 -2.91 O2 + O2(g) -11.13 -14.04 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -526,17 +527,17 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 14.877 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 222 - Density (g/cm³) = 1.01002 + pe = 14.904 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 267 + Density (g/cm3) = 1.01002 Volume (L) = 1.04130 - Viscosity (mPa s) = 0.97075 + Viscosity (mPa s) = 0.88973 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 + Temperature (oC) = 25.00 Pressure (atm) = 47.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -547,32 +548,32 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 -119.727 -119.727 0.000 35.52 + CH4 0.000e+00 0.000e+00 -119.941 -119.941 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 24.73 CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.52 -H(0) 1.226e-39 - H2 6.128e-40 6.130e-40 -39.213 -39.213 0.000 28.58 -O(0) 1.936e-14 - O2 9.678e-15 9.679e-15 -14.014 -14.014 0.000 30.33 +H(0) 1.083e-39 + H2 5.416e-40 5.417e-40 -39.266 -39.266 0.000 28.58 +O(0) 2.478e-14 + O2 1.239e-14 1.239e-14 -13.907 -13.907 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 47 atm) - CH4(g) -116.90 -119.73 -2.83 CH4 + CH4(g) -117.11 -119.94 -2.83 CH4 CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753 - H2(g) -36.09 -39.21 -3.12 H2 + H2(g) -36.14 -39.27 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580 - O2(g) -11.10 -14.01 -2.92 O2 + O2(g) -10.99 -13.91 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -620,17 +621,17 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 ----------------------------Description of solution---------------------------- pH = 3.122 Charge balance - pe = 14.890 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 228 - Density (g/cm³) = 1.01134 + pe = 14.847 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 278 + Density (g/cm3) = 1.01134 Volume (L) = 1.04476 - Viscosity (mPa s) = 0.97819 + Viscosity (mPa s) = 0.88965 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 + Temperature (oC) = 25.00 Pressure (atm) = 54.79 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -641,32 +642,32 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 -119.630 -119.630 0.000 35.53 + CH4 0.000e+00 0.000e+00 -119.289 -119.289 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 24.76 CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.44 -H(0) 1.260e-39 - H2 6.298e-40 6.299e-40 -39.201 -39.201 0.000 28.58 -O(0) 1.797e-14 - O2 8.983e-15 8.984e-15 -14.047 -14.047 0.000 30.32 +H(0) 1.533e-39 + H2 7.663e-40 7.664e-40 -39.116 -39.116 0.000 28.58 +O(0) 1.214e-14 + O2 6.068e-15 6.069e-15 -14.217 -14.217 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 55 atm) - CH4(g) -116.79 -119.63 -2.84 CH4 + CH4(g) -116.45 -119.29 -2.84 CH4 CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713 - H2(g) -36.07 -39.20 -3.13 H2 + H2(g) -35.99 -39.12 -3.13 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507 - O2(g) -11.13 -14.05 -2.92 O2 + O2(g) -11.30 -14.22 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -714,17 +715,17 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 ----------------------------Description of solution---------------------------- pH = 3.111 Charge balance - pe = 14.943 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 231 - Density (g/cm³) = 1.01215 + pe = 14.888 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 284 + Density (g/cm3) = 1.01215 Volume (L) = 1.04668 - Viscosity (mPa s) = 0.98243 + Viscosity (mPa s) = 0.88959 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 + Temperature (oC) = 25.00 Pressure (atm) = 60.25 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -735,32 +736,32 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.989e-04 7.748e-04 -3.098 -3.111 -0.013 0.00 OH- 1.390e-11 1.347e-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 -119.948 -119.948 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.509 -119.509 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 24.77 CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.39 -H(0) 1.032e-39 - H2 5.158e-40 5.159e-40 -39.288 -39.287 0.000 28.58 -O(0) 2.643e-14 - O2 1.321e-14 1.322e-14 -13.879 -13.879 0.000 30.31 +H(0) 1.328e-39 + H2 6.640e-40 6.641e-40 -39.178 -39.178 0.000 28.58 +O(0) 1.595e-14 + O2 7.973e-15 7.975e-15 -14.098 -14.098 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 60 atm) - CH4(g) -117.11 -119.95 -2.84 CH4 + CH4(g) -116.67 -119.51 -2.84 CH4 CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685 - H2(g) -36.16 -39.29 -3.13 H2 + H2(g) -36.05 -39.18 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448 - O2(g) -10.95 -13.88 -2.92 O2 + O2(g) -11.17 -14.10 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -808,17 +809,17 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.977 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01257 + pe = 14.924 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 287 + Density (g/cm3) = 1.01257 Volume (L) = 1.04759 - Viscosity (mPa s) = 0.98452 + Viscosity (mPa s) = 0.88955 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) = 1.384e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 63.57 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -829,32 +830,32 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.092e-04 7.847e-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 -120.171 -120.171 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.743 -119.742 0.000 35.54 C(4) 1.384e+00 CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40 (CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81 HCO3- 8.092e-04 7.839e-04 -3.092 -3.106 -0.014 24.78 CO3-2 5.716e-11 5.035e-11 -10.243 -10.298 -0.055 -3.36 -H(0) 8.998e-40 - H2 4.499e-40 4.500e-40 -39.347 -39.347 0.000 28.58 -O(0) 3.445e-14 - O2 1.723e-14 1.723e-14 -13.764 -13.764 0.000 30.31 +H(0) 1.151e-39 + H2 5.757e-40 5.758e-40 -39.240 -39.240 0.000 28.58 +O(0) 2.104e-14 + O2 1.052e-14 1.052e-14 -13.978 -13.978 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 64 atm) - CH4(g) -117.33 -120.17 -2.84 CH4 + CH4(g) -116.90 -119.74 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667 - H2(g) -36.21 -39.35 -3.13 H2 + H2(g) -36.11 -39.24 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401 - O2(g) -10.84 -13.76 -2.93 O2 + O2(g) -11.05 -13.98 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -902,17 +903,17 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.980 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01273 + pe = 14.798 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 289 + Density (g/cm3) = 1.01273 Volume (L) = 1.04788 - Viscosity (mPa s) = 0.98529 + Viscosity (mPa s) = 0.88954 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 + Temperature (oC) = 25.00 Pressure (atm) = 65.04 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -923,32 +924,32 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.131e-04 7.884e-04 -3.090 -3.103 -0.013 0.00 OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.173 -120.173 0.000 35.54 + CH4 0.000e+00 0.000e+00 -118.718 -118.718 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 7.876e-04 -3.090 -3.104 -0.014 24.79 CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 -H(0) 8.956e-40 - H2 4.478e-40 4.479e-40 -39.349 -39.349 0.000 28.58 -O(0) 3.466e-14 - O2 1.733e-14 1.733e-14 -13.761 -13.761 0.000 30.31 +H(0) 2.069e-39 + H2 1.035e-39 1.035e-39 -38.985 -38.985 0.000 28.58 +O(0) 6.492e-15 + O2 3.246e-15 3.246e-15 -14.489 -14.489 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 + CH4(g) -115.88 -118.72 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658 - H2(g) -36.22 -39.35 -3.13 H2 + H2(g) -35.85 -38.99 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364 - O2(g) -10.83 -13.76 -2.93 O2 + O2(g) -11.56 -14.49 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -996,53 +997,53 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.928 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01275 + pe = 2.388 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 289 + Density (g/cm3) = 1.01275 Volume (L) = 1.04787 - Viscosity (mPa s) = 0.98535 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.134e-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 + Temperature (oC) = 25.00 Pressure (atm) = 65.20 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 + Iterations = 64 Total H = 1.109899e+02 Total O = 5.828669e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.134e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.759 -119.759 0.000 35.54 +C(-4) 3.632e-20 + CH4 3.632e-20 3.632e-20 -19.440 -19.440 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- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.79 CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 1.136e-39 - H2 5.681e-40 5.682e-40 -39.246 -39.245 0.000 28.58 -O(0) 2.152e-14 - O2 1.076e-14 1.076e-14 -13.968 -13.968 0.000 30.31 +H(0) 1.366e-14 + H2 6.828e-15 6.830e-15 -14.166 -14.166 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.128 -64.128 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.92 -119.76 -2.84 CH4 + CH4(g) -16.60 -19.44 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.11 -39.25 -3.13 H2 + H2(g) -11.03 -14.17 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334 - O2(g) -11.04 -13.97 -2.93 O2 + O2(g) -61.20 -64.13 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1090,17 +1091,17 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.901 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01275 + pe = 2.213 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 289 + Density (g/cm3) = 1.01275 Volume (L) = 1.04780 - Viscosity (mPa s) = 0.98532 + Viscosity (mPa s) = 0.88954 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 + Temperature (oC) = 25.00 Pressure (atm) = 65.19 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -1111,32 +1112,32 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.133e-04 7.886e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.538 -119.538 0.000 35.54 +C(-4) 9.177e-19 + CH4 9.177e-19 9.179e-19 -18.037 -18.037 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 7.878e-04 -3.090 -3.104 -0.014 24.79 CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 1.291e-39 - H2 6.453e-40 6.454e-40 -39.190 -39.190 0.000 28.58 -O(0) 1.668e-14 - O2 8.341e-15 8.343e-15 -14.079 -14.079 0.000 30.31 +H(0) 3.062e-14 + H2 1.531e-14 1.531e-14 -13.815 -13.815 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.829 -64.829 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.70 -119.54 -2.84 CH4 + CH4(g) -15.19 -18.04 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.06 -39.19 -3.13 H2 + H2(g) -10.68 -13.81 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306 - O2(g) -11.15 -14.08 -2.93 O2 + O2(g) -61.90 -64.83 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1184,53 +1185,53 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.638 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01273 + pe = 2.090 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 289 + Density (g/cm3) = 1.01273 Volume (L) = 1.04770 - Viscosity (mPa s) = 0.98522 + Viscosity (mPa s) = 0.88954 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 + Temperature (oC) = 25.00 Pressure (atm) = 65.17 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 + Iterations = 46 Total H = 1.109786e+02 Total O = 5.827687e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.129e-04 7.882e-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 -117.437 -117.437 0.000 35.54 +C(-4) 8.861e-18 + CH4 8.861e-18 8.863e-18 -17.052 -17.052 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 24.79 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 4.327e-39 - H2 2.163e-39 2.164e-39 -38.665 -38.665 0.000 28.58 -O(0) 1.484e-15 - O2 7.422e-16 7.423e-16 -15.129 -15.129 0.000 30.31 +H(0) 5.400e-14 + H2 2.700e-14 2.700e-14 -13.569 -13.569 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.322 -65.322 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -114.59 -117.44 -2.84 CH4 + CH4(g) -14.21 -17.05 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -35.53 -38.66 -3.13 H2 + H2(g) -10.43 -13.57 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281 - O2(g) -12.20 -15.13 -2.93 O2 + O2(g) -62.39 -65.32 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1278,53 +1279,53 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 2.312 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01271 + pe = 2.210 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 288 + Density (g/cm3) = 1.01271 Volume (L) = 1.04756 - Viscosity (mPa s) = 0.98509 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.123e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.392e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 65.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 58 + Iterations = 46 Total H = 1.109717e+02 Total O = 5.826914e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.123e-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) 1.454e-19 - CH4 1.454e-19 1.455e-19 -18.837 -18.837 0.000 35.54 +C(-4) 9.541e-19 + CH4 9.541e-19 9.543e-19 -18.020 -18.020 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- 8.123e-04 7.869e-04 -3.090 -3.104 -0.014 24.79 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 1.933e-14 - H2 9.667e-15 9.669e-15 -14.015 -14.015 0.000 28.58 +H(0) 3.094e-14 + H2 1.547e-14 1.547e-14 -13.810 -13.810 0.000 28.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.430 -64.430 0.000 30.31 + O2 0.000e+00 0.000e+00 -64.838 -64.838 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -15.99 -18.84 -2.84 CH4 + CH4(g) -15.18 -18.02 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656 - H2(g) -10.88 -14.01 -3.13 H2 + H2(g) -10.68 -13.81 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258 - O2(g) -61.50 -64.43 -2.93 O2 + O2(g) -61.91 -64.84 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1372,53 +1373,53 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.806 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01269 + pe = 2.153 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 288 + Density (g/cm3) = 1.01269 Volume (L) = 1.04741 - Viscosity (mPa s) = 0.98492 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.116e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.390e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 65.14 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 60 + Iterations = 45 Total H = 1.109639e+02 Total O = 5.826024e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.116e-04 7.870e-04 -3.091 -3.104 -0.013 0.00 OH- 1.374e-11 1.331e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.793 -118.793 0.000 35.54 +C(-4) 2.731e-18 + CH4 2.731e-18 2.731e-18 -17.564 -17.564 0.000 35.54 C(4) 1.390e+00 CO2 1.325e+00 1.325e+00 0.122 0.122 0.000 34.40 (CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81 HCO3- 8.116e-04 7.863e-04 -3.091 -3.104 -0.014 24.79 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 1.984e-39 - H2 9.922e-40 9.923e-40 -39.003 -39.003 0.000 28.58 -O(0) 7.060e-15 - O2 3.530e-15 3.531e-15 -14.452 -14.452 0.000 30.31 +H(0) 4.026e-14 + H2 2.013e-14 2.014e-14 -13.696 -13.696 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.067 -65.067 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -115.95 -118.79 -2.84 CH4 + CH4(g) -14.72 -17.56 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -35.87 -39.00 -3.13 H2 + H2(g) -10.56 -13.70 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237 - O2(g) -11.53 -14.45 -2.93 O2 + O2(g) -62.14 -65.07 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1466,17 +1467,17 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.718 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01267 + pe = 2.096 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 288 + Density (g/cm3) = 1.01267 Volume (L) = 1.04724 - Viscosity (mPa s) = 0.98477 + Viscosity (mPa s) = 0.88954 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 + Temperature (oC) = 25.00 Pressure (atm) = 65.12 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -1487,32 +1488,32 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.110e-04 7.864e-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 -118.092 -118.092 0.000 35.54 +C(-4) 7.689e-18 + CH4 7.689e-18 7.690e-18 -17.114 -17.114 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 7.856e-04 -3.091 -3.105 -0.014 24.79 CO3-2 5.726e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 2.972e-39 - H2 1.486e-39 1.486e-39 -38.828 -38.828 0.000 28.58 -O(0) 3.147e-15 - O2 1.573e-15 1.574e-15 -14.803 -14.803 0.000 30.31 +H(0) 5.218e-14 + H2 2.609e-14 2.609e-14 -13.584 -13.583 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.292 -65.292 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -115.25 -118.09 -2.84 CH4 + CH4(g) -14.27 -17.11 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -35.69 -38.83 -3.13 H2 + H2(g) -10.45 -13.58 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218 - O2(g) -11.88 -14.80 -2.93 O2 + O2(g) -62.37 -65.29 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1560,17 +1561,17 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.909 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01265 + pe = 2.293 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 288 + Density (g/cm3) = 1.01265 Volume (L) = 1.04709 - Viscosity (mPa s) = 0.98465 + Viscosity (mPa s) = 0.88954 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 + Temperature (oC) = 25.00 Pressure (atm) = 65.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -1581,32 +1582,32 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.105e-04 7.859e-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 -119.621 -119.621 0.000 35.54 +C(-4) 2.034e-19 + CH4 2.034e-19 2.034e-19 -18.692 -18.692 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 24.79 CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 -H(0) 1.233e-39 - H2 6.164e-40 6.165e-40 -39.210 -39.210 0.000 28.58 -O(0) 1.829e-14 - O2 9.147e-15 9.149e-15 -14.039 -14.039 0.000 30.31 +H(0) 2.105e-14 + H2 1.053e-14 1.053e-14 -13.978 -13.978 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.503 -64.503 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.78 -119.62 -2.84 CH4 + CH4(g) -15.85 -18.69 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.08 -39.21 -3.13 H2 + H2(g) -10.84 -13.98 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200 - O2(g) -11.11 -14.04 -2.93 O2 + O2(g) -61.58 -64.50 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1654,17 +1655,17 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 - Density (g/cm³) = 1.01265 + pe = 2.566 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 288 + Density (g/cm3) = 1.01265 Volume (L) = 1.04696 - Viscosity (mPa s) = 0.98459 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.102e-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 + Temperature (oC) = 25.00 Pressure (atm) = 65.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -1675,32 +1676,32 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.102e-04 7.857e-04 -3.091 -3.105 -0.013 0.00 OH- 1.377e-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 -119.965 -119.965 0.000 35.54 +C(-4) 1.337e-21 + CH4 1.337e-21 1.338e-21 -20.874 -20.874 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- 8.102e-04 7.849e-04 -3.091 -3.105 -0.014 24.79 CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 -H(0) 1.012e-39 - H2 5.058e-40 5.059e-40 -39.296 -39.296 0.000 28.58 -O(0) 2.717e-14 - O2 1.359e-14 1.359e-14 -13.867 -13.867 0.000 30.31 +H(0) 5.995e-15 + H2 2.998e-15 2.998e-15 -14.523 -14.523 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.413 -63.412 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.12 -119.96 -2.84 CH4 + CH4(g) -18.03 -20.87 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.16 -39.30 -3.13 H2 + H2(g) -11.39 -14.52 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185 - O2(g) -10.94 -13.87 -2.93 O2 + O2(g) -60.49 -63.41 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1748,53 +1749,53 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance - pe = 14.961 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 234 - Density (g/cm³) = 1.01297 + pe = 2.863 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 290 + Density (g/cm3) = 1.01297 Volume (L) = 1.04694 - Viscosity (mPa s) = 0.98520 + Viscosity (mPa s) = 0.88947 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.154e-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 + Temperature (oC) = 25.00 Pressure (atm) = 70.42 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 46 Total H = 1.109224e+02 Total O = 5.824824e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.154e-04 7.907e-04 -3.089 -3.102 -0.013 0.00 OH- 1.374e-11 1.331e-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 -120.015 -120.014 0.000 35.55 +C(-4) 5.910e-24 + CH4 5.910e-24 5.911e-24 -23.228 -23.228 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- 8.154e-04 7.899e-04 -3.089 -3.102 -0.014 24.81 CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.30 -H(0) 9.773e-40 - H2 4.886e-40 4.887e-40 -39.311 -39.311 0.000 28.57 -O(0) 2.878e-14 - O2 1.439e-14 1.439e-14 -13.842 -13.842 0.000 30.30 +H(0) 1.537e-15 + H2 7.683e-16 7.684e-16 -15.114 -15.114 0.000 28.57 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.235 -62.235 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 70 atm) - CH4(g) -117.17 -120.01 -2.85 CH4 + CH4(g) -20.38 -23.23 -2.85 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613 - H2(g) -36.17 -39.31 -3.14 H2 + H2(g) -11.98 -15.11 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159 - O2(g) -10.91 -13.84 -2.93 O2 + O2(g) -59.31 -62.23 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1842,53 +1843,53 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance - pe = 14.914 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 236 - Density (g/cm³) = 1.01354 + pe = 1.972 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 293 + Density (g/cm3) = 1.01354 Volume (L) = 1.04694 - Viscosity (mPa s) = 0.98618 + Viscosity (mPa s) = 0.88936 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.244e-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 + Temperature (oC) = 25.00 Pressure (atm) = 80.18 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 + Iterations = 46 Total H = 1.109101e+02 Total O = 5.827411e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.244e-04 7.993e-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 -119.602 -119.602 0.000 35.56 +C(-4) 8.526e-17 + CH4 8.526e-17 8.528e-17 -16.069 -16.069 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- 8.244e-04 7.985e-04 -3.084 -3.098 -0.014 24.84 CO3-2 5.830e-11 5.130e-11 -10.234 -10.290 -0.056 -3.21 -H(0) 1.226e-39 - H2 6.131e-40 6.132e-40 -39.212 -39.212 0.000 28.57 -O(0) 1.790e-14 - O2 8.949e-15 8.951e-15 -14.048 -14.048 0.000 30.29 +H(0) 9.370e-14 + H2 4.685e-14 4.686e-14 -13.329 -13.329 0.000 28.57 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.815 -65.814 0.000 30.29 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 80 atm) - CH4(g) -116.75 -119.60 -2.85 CH4 + CH4(g) -13.22 -16.07 -2.85 CH4 CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552 - H2(g) -36.07 -39.21 -3.14 H2 + H2(g) -10.19 -13.33 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132 - O2(g) -11.11 -14.05 -2.93 O2 + O2(g) -62.88 -65.81 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1936,17 +1937,17 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 ----------------------------Description of solution---------------------------- pH = 3.091 Charge balance - pe = 14.977 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 239 - Density (g/cm³) = 1.01434 + pe = 1.958 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 297 + Density (g/cm3) = 1.01434 Volume (L) = 1.04689 - Viscosity (mPa s) = 0.98743 + Viscosity (mPa s) = 0.88921 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.368e-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 + Temperature (oC) = 25.00 Pressure (atm) = 94.41 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -1957,32 +1958,32 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.368e-04 8.111e-04 -3.077 -3.091 -0.014 0.00 OH- 1.368e-11 1.324e-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 -120.056 -120.056 0.000 35.58 +C(-4) 1.247e-16 + CH4 1.247e-16 1.247e-16 -15.904 -15.904 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- 8.368e-04 8.103e-04 -3.077 -3.091 -0.014 24.89 CO3-2 5.929e-11 5.213e-11 -10.227 -10.283 -0.056 -3.08 -H(0) 9.303e-40 - H2 4.651e-40 4.652e-40 -39.332 -39.332 0.000 28.56 -O(0) 3.016e-14 - O2 1.508e-14 1.508e-14 -13.822 -13.821 0.000 30.26 +H(0) 1.015e-13 + H2 5.076e-14 5.077e-14 -13.294 -13.294 0.000 28.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.897 -65.897 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 94 atm) - CH4(g) -117.20 -120.06 -2.86 CH4 + CH4(g) -13.04 -15.90 -2.86 CH4 CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485 - H2(g) -36.18 -39.33 -3.15 H2 + H2(g) -10.15 -13.29 -3.15 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107 - O2(g) -10.88 -13.82 -2.94 O2 + O2(g) -62.95 -65.90 -2.94 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2030,19 +2031,19 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 ----------------------------Description of solution---------------------------- pH = 3.083 Charge balance - pe = 14.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 243 - Density (g/cm³) = 1.01543 + pe = 2.009 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 303 + Density (g/cm3) = 1.01543 Volume (L) = 1.04675 - Viscosity (mPa s) = 0.98895 + Viscosity (mPa s) = 0.88900 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.532e-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 + Temperature (oC) = 25.00 Pressure (atm) = 114.16 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 61 Total H = 1.108839e+02 @@ -2051,32 +2052,32 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.532e-04 8.268e-04 -3.069 -3.083 -0.014 0.00 OH- 1.365e-11 1.321e-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 -119.713 -119.713 0.000 35.61 +C(-4) 5.517e-17 + CH4 5.517e-17 5.518e-17 -16.258 -16.258 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- 8.532e-04 8.259e-04 -3.069 -3.083 -0.014 24.95 CO3-2 6.067e-11 5.329e-11 -10.217 -10.273 -0.056 -2.90 -H(0) 1.111e-39 - H2 5.555e-40 5.556e-40 -39.255 -39.255 0.000 28.55 -O(0) 2.028e-14 - O2 1.014e-14 1.014e-14 -13.994 -13.994 0.000 30.24 +H(0) 8.117e-14 + H2 4.058e-14 4.059e-14 -13.392 -13.392 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.721 -65.721 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 114 atm) - CH4(g) -116.84 -119.71 -2.87 CH4 + CH4(g) -13.38 -16.26 -2.87 CH4 CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420 - H2(g) -36.10 -39.26 -3.16 H2 + H2(g) -10.23 -13.39 -3.16 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085 - O2(g) -11.04 -13.99 -2.95 O2 + O2(g) -62.77 -65.72 -2.95 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2124,19 +2125,19 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 ----------------------------Description of solution---------------------------- pH = 3.072 Charge balance - pe = 14.978 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 248 - Density (g/cm³) = 1.01684 + pe = 2.176 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 311 + Density (g/cm3) = 1.01684 Volume (L) = 1.04648 - Viscosity (mPa s) = 0.99076 + Viscosity (mPa s) = 0.88875 Activity of water = 0.975 Ionic strength (mol/kgw) = 8.742e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.488e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 140.69 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 74 Total H = 1.108703e+02 @@ -2145,32 +2146,32 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.742e-04 8.470e-04 -3.058 -3.072 -0.014 0.00 OH- 1.363e-11 1.318e-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 -119.928 -119.928 0.000 35.64 +C(-4) 3.027e-18 + CH4 3.027e-18 3.028e-18 -17.519 -17.519 0.000 35.64 C(4) 1.488e+00 CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37 (CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73 HCO3- 8.742e-04 8.461e-04 -3.058 -3.073 -0.014 25.03 CO3-2 6.256e-11 5.487e-11 -10.204 -10.261 -0.057 -2.66 -H(0) 9.564e-40 - H2 4.782e-40 4.783e-40 -39.320 -39.320 0.000 28.54 -O(0) 2.585e-14 - O2 1.292e-14 1.293e-14 -13.889 -13.889 0.000 30.20 +H(0) 3.828e-14 + H2 1.914e-14 1.914e-14 -13.718 -13.718 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.093 -65.093 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 141 atm) - CH4(g) -117.04 -119.93 -2.89 CH4 + CH4(g) -14.63 -17.52 -2.89 CH4 CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361 - H2(g) -36.15 -39.32 -3.17 H2 + H2(g) -10.55 -13.72 -3.17 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066 - O2(g) -10.92 -13.89 -2.97 O2 + O2(g) -62.13 -65.09 -2.97 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2225,53 +2226,53 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 ----------------------------Description of solution---------------------------- pH = 3.059 Charge balance - pe = 15.552 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 254 - Density (g/cm³) = 1.01866 + pe = 16.234 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 320 + Density (g/cm3) = 1.01866 Volume (L) = 1.04600 - Viscosity (mPa s) = 0.99284 + Viscosity (mPa s) = 0.88844 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.010e-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 + Temperature (oC) = 25.00 Pressure (atm) = 175.50 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 (149 overall) + Iterations = 153 (254 overall) Total H = 1.108565e+02 Total O = 5.846928e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.010e-04 8.725e-04 -3.045 -3.059 -0.014 0.00 OH- 1.363e-11 1.317e-11 -10.866 -10.880 -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 -124.435 -124.435 0.000 35.68 + CH4 0.000e+00 0.000e+00 -129.890 -129.889 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- 9.010e-04 8.715e-04 -3.045 -3.060 -0.014 25.14 CO3-2 6.509e-11 5.700e-11 -10.186 -10.244 -0.058 -2.36 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.461 -40.461 0.000 28.53 -O(0) 4.595e-12 - O2 2.298e-12 2.298e-12 -11.639 -11.639 0.000 30.15 + H2 0.000e+00 0.000e+00 -41.825 -41.825 0.000 28.53 +O(0) 2.453e-09 + O2 1.227e-09 1.227e-09 -8.911 -8.911 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 176 atm) - CH4(g) -121.52 -124.43 -2.91 CH4 + CH4(g) -126.98 -129.89 -2.91 CH4 CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310 - H2(g) -37.27 -40.46 -3.19 H2 + H2(g) -38.64 -41.83 -3.19 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052 - O2(g) -8.65 -11.64 -2.99 O2 + O2(g) -5.93 -8.91 -2.99 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2326,53 +2327,53 @@ H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 ----------------------------Description of solution---------------------------- pH = 3.044 Charge balance - pe = 16.115 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 263 - Density (g/cm³) = 1.02093 + pe = 16.249 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 333 + Density (g/cm3) = 1.02093 Volume (L) = 1.04525 - Viscosity (mPa s) = 0.99523 + Viscosity (mPa s) = 0.88812 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.345e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.562e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 220.47 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 (139 overall) + Iterations = 35 (136 overall) Total H = 1.108430e+02 Total O = 5.854160e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.345e-04 9.045e-04 -3.029 -3.044 -0.014 0.00 OH- 1.365e-11 1.319e-11 -10.865 -10.880 -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 -128.831 -128.831 0.000 35.73 + CH4 0.000e+00 0.000e+00 -129.900 -129.900 0.000 35.73 C(4) 1.562e+00 CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33 (CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66 HCO3- 9.345e-04 9.035e-04 -3.029 -3.044 -0.015 25.28 CO3-2 6.845e-11 5.982e-11 -10.165 -10.223 -0.059 -1.98 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.579 -41.578 0.000 28.51 -O(0) 7.163e-10 - O2 3.582e-10 3.582e-10 -9.446 -9.446 0.000 30.09 + H2 0.000e+00 0.000e+00 -41.846 -41.846 0.000 28.51 +O(0) 2.454e-09 + O2 1.227e-09 1.227e-09 -8.911 -8.911 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 220 atm) - CH4(g) -125.89 -128.83 -2.94 CH4 + CH4(g) -126.96 -129.90 -2.94 CH4 CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270 - H2(g) -38.37 -41.58 -3.21 H2 + H2(g) -38.63 -41.85 -3.21 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041 - O2(g) -6.44 -9.45 -3.01 O2 + O2(g) -5.90 -8.91 -3.01 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2427,19 +2428,19 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 ----------------------------Description of solution---------------------------- pH = 3.025 Charge balance - pe = 16.133 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 273 - Density (g/cm³) = 1.02376 + pe = 16.266 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 349 + Density (g/cm3) = 1.02376 Volume (L) = 1.04415 - Viscosity (mPa s) = 0.99796 + Viscosity (mPa s) = 0.88780 Activity of water = 0.973 Ionic strength (mol/kgw) = 9.763e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.607e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 277.89 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108300e+02 @@ -2448,32 +2449,32 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.763e-04 9.444e-04 -3.010 -3.025 -0.014 0.00 OH- 1.370e-11 1.323e-11 -10.863 -10.878 -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 -128.847 -128.846 0.000 35.80 + CH4 0.000e+00 0.000e+00 -129.916 -129.916 0.000 35.80 C(4) 1.607e+00 CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30 (CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61 HCO3- 9.763e-04 9.433e-04 -3.010 -3.025 -0.015 25.45 CO3-2 7.290e-11 6.355e-11 -10.137 -10.197 -0.060 -1.51 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.605 -41.605 0.000 28.48 -O(0) 7.164e-10 - O2 3.582e-10 3.583e-10 -9.446 -9.446 0.000 30.02 + H2 0.000e+00 0.000e+00 -41.872 -41.872 0.000 28.48 +O(0) 2.454e-09 + O2 1.227e-09 1.227e-09 -8.911 -8.911 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 278 atm) - CH4(g) -125.87 -128.85 -2.98 CH4 + CH4(g) -126.94 -129.92 -2.98 CH4 CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238 - H2(g) -38.36 -41.60 -3.24 H2 + H2(g) -38.63 -41.87 -3.24 H2 H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033 - O2(g) -6.41 -9.45 -3.04 O2 + O2(g) -5.87 -8.91 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2528,19 +2529,19 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 ----------------------------Description of solution---------------------------- pH = 3.003 Charge balance - pe = 16.153 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 287 - Density (g/cm³) = 1.02723 + pe = 16.287 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 368 + Density (g/cm3) = 1.02723 Volume (L) = 1.04258 - Viscosity (mPa s) = 1.00108 + Viscosity (mPa s) = 0.88755 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.028e-03 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.655e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 350.70 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108178e+02 @@ -2549,32 +2550,32 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.028e-03 9.942e-04 -2.988 -3.003 -0.015 0.00 OH- 1.380e-11 1.332e-11 -10.860 -10.876 -0.016 -2.93 H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.869 -128.869 0.000 35.87 + CH4 0.000e+00 0.000e+00 -129.938 -129.938 0.000 35.87 C(4) 1.655e+00 CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27 (CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54 HCO3- 1.028e-03 9.930e-04 -2.988 -3.003 -0.015 25.66 CO3-2 7.880e-11 6.850e-11 -10.103 -10.164 -0.061 -0.93 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.638 -41.638 0.000 28.46 -O(0) 7.165e-10 - O2 3.583e-10 3.583e-10 -9.446 -9.446 0.000 29.93 + H2 0.000e+00 0.000e+00 -41.906 -41.906 0.000 28.46 +O(0) 2.454e-09 + O2 1.227e-09 1.227e-09 -8.911 -8.911 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 351 atm) - CH4(g) -125.84 -128.87 -3.02 CH4 + CH4(g) -126.91 -129.94 -3.02 CH4 CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.2 atm, phi 0.215 - H2(g) -38.36 -41.64 -3.28 H2 + H2(g) -38.63 -41.91 -3.28 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027 - O2(g) -6.37 -9.45 -3.08 O2 + O2(g) -5.83 -8.91 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2629,19 +2630,19 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 ----------------------------Description of solution---------------------------- pH = 2.976 Charge balance - pe = 16.178 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 304 - Density (g/cm³) = 1.03147 + pe = 16.311 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 393 + Density (g/cm3) = 1.03147 Volume (L) = 1.04041 - Viscosity (mPa s) = 1.00471 + Viscosity (mPa s) = 0.88750 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.094e-03 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.707e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 442.66 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108071e+02 @@ -2650,32 +2651,32 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.094e-03 1.056e-03 -2.961 -2.976 -0.015 0.00 OH- 1.395e-11 1.345e-11 -10.855 -10.871 -0.016 -2.66 H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.900 -128.899 0.000 35.96 + CH4 0.000e+00 0.000e+00 -129.969 -129.969 0.000 35.96 C(4) 1.707e+00 CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23 (CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46 HCO3- 1.094e-03 1.055e-03 -2.961 -2.977 -0.016 25.91 CO3-2 8.669e-11 7.509e-11 -10.062 -10.124 -0.062 -0.24 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.680 -41.680 0.000 28.42 -O(0) 7.166e-10 - O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.83 + H2 0.000e+00 0.000e+00 -41.948 -41.948 0.000 28.42 +O(0) 2.454e-09 + O2 1.227e-09 1.227e-09 -8.911 -8.911 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 443 atm) - CH4(g) -125.82 -128.90 -3.08 CH4 + CH4(g) -126.88 -129.97 -3.08 CH4 CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199 - H2(g) -38.36 -41.68 -3.32 H2 + H2(g) -38.62 -41.95 -3.32 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023 - O2(g) -6.32 -9.45 -3.13 O2 + O2(g) -5.78 -8.91 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2730,17 +2731,17 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 ----------------------------Description of solution---------------------------- pH = 2.945 Charge balance - pe = 16.206 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 326 - Density (g/cm³) = 1.03663 + pe = 16.340 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 425 + Density (g/cm3) = 1.03663 Volume (L) = 1.03747 - Viscosity (mPa s) = 1.00901 + Viscosity (mPa s) = 0.88783 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.176e-03 Mass of water (kg) = 9.980e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.762e+00 - Temperature (°C) = 25.00 + Temperature (oC) = 25.00 Pressure (atm) = 558.75 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -2751,32 +2752,436 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.176e-03 1.135e-03 -2.930 -2.945 -0.015 0.00 OH- 1.418e-11 1.366e-11 -10.848 -10.865 -0.016 -2.33 H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.942 -128.941 0.000 36.07 + CH4 0.000e+00 0.000e+00 -130.011 -130.011 0.000 36.07 C(4) 1.762e+00 CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18 (CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35 HCO3- 1.176e-03 1.133e-03 -2.930 -2.946 -0.016 26.21 CO3-2 9.737e-11 8.398e-11 -10.012 -10.076 -0.064 0.59 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.733 -41.733 0.000 28.38 -O(0) 7.167e-10 - O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.70 + H2 0.000e+00 0.000e+00 -42.001 -42.001 0.000 28.38 +O(0) 2.455e-09 + O2 1.227e-09 1.228e-09 -8.911 -8.911 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 559 atm) - CH4(g) -125.78 -128.94 -3.16 CH4 + CH4(g) -126.85 -130.01 -3.16 CH4 CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191 - H2(g) -38.35 -41.73 -3.38 H2 + H2(g) -38.62 -42.00 -3.38 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019 - O2(g) -6.26 -9.45 -3.19 O2 + O2(g) -5.72 -8.91 -3.19 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +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: 705.72 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.80e-02 liters/mole + P * Vm / RT: 1.09694 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.85 7.028e+02 0.191 2.524e+01 2.619e+01 9.441e-01 +H2O(g) 0.47 2.960e+00 0.017 1.071e-01 1.103e-01 3.179e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.818e+00 1.815e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.909 Charge balance + pe = 16.373 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 465 + Density (g/cm3) = 1.04287 + Volume (L) = 1.03356 + Viscosity (mPa s) = 0.88888 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 1.280e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.818e+00 + Temperature (oC) = 25.00 + Pressure (atm) = 705.72 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 (138 overall) + Total H = 1.107918e+02 + Total O = 5.902505e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.280e-03 1.234e-03 -2.893 -2.909 -0.016 0.00 + OH- 1.451e-11 1.395e-11 -10.838 -10.855 -0.017 -1.95 + H2O 5.551e+01 9.700e-01 1.744 -0.013 0.000 17.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -130.068 -130.068 0.000 36.18 +C(4) 1.818e+00 + CO2 1.710e+00 1.710e+00 0.233 0.233 0.000 34.11 + (CO2)2 5.365e-02 5.367e-02 -1.270 -1.270 0.000 68.22 + HCO3- 1.280e-03 1.232e-03 -2.893 -2.909 -0.017 26.56 + CO3-2 1.121e-10 9.622e-11 -9.950 -10.017 -0.066 1.56 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.068 -42.068 0.000 28.34 +O(0) 2.455e-09 + O2 1.227e-09 1.228e-09 -8.911 -8.911 0.000 29.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 706 atm) + + CH4(g) -126.81 -130.07 -3.25 CH4 + CO2(g) 2.13 0.23 -1.89 CO2 Pressure 702.8 atm, phi 0.191 + H2(g) -38.61 -42.07 -3.46 H2 + H2O(g) -1.30 -0.01 1.28 H2O Pressure 3.0 atm, phi 0.017 + O2(g) -5.65 -8.91 -3.26 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +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: 893.08 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.67e-02 liters/mole + P * Vm / RT: 1.33993 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.95 8.894e+02 0.201 2.619e+01 2.713e+01 9.449e-01 +H2O(g) 0.56 3.666e+00 0.016 1.103e-01 1.118e-01 1.531e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.873e+00 1.870e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.866 Charge balance + pe = 16.412 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 518 + Density (g/cm3) = 1.05046 + Volume (L) = 1.02838 + Viscosity (mPa s) = 0.89123 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 1.414e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.873e+00 + Temperature (oC) = 25.00 + Pressure (atm) = 893.08 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 47 (148 overall) + Total H = 1.107888e+02 + Total O = 5.913372e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.414e-03 1.361e-03 -2.849 -2.866 -0.017 0.00 + OH- 1.496e-11 1.436e-11 -10.825 -10.843 -0.018 -1.51 + H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.42 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -130.145 -130.145 0.000 36.31 +C(4) 1.873e+00 + CO2 1.759e+00 1.759e+00 0.245 0.245 0.000 34.03 + (CO2)2 5.677e-02 5.679e-02 -1.246 -1.246 0.000 68.06 + HCO3- 1.414e-03 1.359e-03 -2.849 -2.867 -0.017 26.97 + CO3-2 1.330e-10 1.135e-10 -9.876 -9.945 -0.069 2.69 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.153 -42.153 0.000 28.28 +O(0) 2.455e-09 + O2 1.227e-09 1.228e-09 -8.911 -8.911 0.000 29.38 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 893 atm) + + CH4(g) -126.77 -130.14 -3.38 CH4 + CO2(g) 2.25 0.25 -2.01 CO2 Pressure 889.4 atm, phi 0.201 + H2(g) -38.60 -42.15 -3.55 H2 + H2O(g) -1.24 -0.01 1.23 H2O Pressure 3.7 atm, phi 0.016 + O2(g) -5.55 -8.91 -3.36 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +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: 1134.73 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.55e-02 liters/mole + P * Vm / RT: 1.64522 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.05 1.130e+03 0.226 2.713e+01 2.808e+01 9.490e-01 +H2O(g) 0.65 4.478e+00 0.015 1.118e-01 1.112e-01 -5.962e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.925e+00 1.921e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.816 Charge balance + pe = 16.457 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 587 + Density (g/cm3) = 1.05981 + Volume (L) = 1.02144 + Viscosity (mPa s) = 0.89590 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.591e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.925e+00 + Temperature (oC) = 25.00 + Pressure (atm) = 1134.73 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 57 (158 overall) + Total H = 1.107900e+02 + Total O = 5.923633e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.591e-03 1.529e-03 -2.798 -2.816 -0.017 0.00 + OH- 1.558e-11 1.493e-11 -10.807 -10.826 -0.018 -0.99 + H2O 5.551e+01 9.683e-01 1.744 -0.014 0.000 17.26 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -130.250 -130.250 0.000 36.45 +C(4) 1.925e+00 + CO2 1.804e+00 1.804e+00 0.256 0.256 0.000 33.93 + (CO2)2 5.971e-02 5.974e-02 -1.224 -1.224 0.000 67.87 + HCO3- 1.591e-03 1.527e-03 -2.798 -2.816 -0.018 27.45 + CO3-2 1.638e-10 1.387e-10 -9.786 -9.858 -0.072 4.01 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.263 -42.263 0.000 28.22 +O(0) 2.455e-09 + O2 1.227e-09 1.228e-09 -8.911 -8.911 0.000 29.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1135 atm) + + CH4(g) -126.71 -130.25 -3.54 CH4 + CO2(g) 2.41 0.26 -2.15 CO2 Pressure 1130.2 atm, phi 0.226 + H2(g) -38.59 -42.26 -3.67 H2 + H2O(g) -1.17 -0.01 1.16 H2O Pressure 4.5 atm, phi 0.015 + O2(g) -5.43 -8.91 -3.48 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +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: 1452.23 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.43e-02 liters/mole + P * Vm / RT: 2.03657 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.16 1.447e+03 0.278 2.808e+01 2.904e+01 9.583e-01 +H2O(g) 0.73 5.375e+00 0.016 1.112e-01 1.079e-01 -3.372e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.966e+00 1.962e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.756 Charge balance + pe = 16.510 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25oC) = 681 + Density (g/cm3) = 1.07179 + Volume (L) = 1.01178 + Viscosity (mPa s) = 0.90519 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.831e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.966e+00 + Temperature (oC) = 25.00 + Pressure (atm) = 1452.23 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 66 (167 overall) + Total H = 1.107967e+02 + Total O = 5.932304e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.831e-03 1.755e-03 -2.737 -2.756 -0.018 0.00 + OH- 1.644e-11 1.572e-11 -10.784 -10.804 -0.020 -0.40 + H2O 5.551e+01 9.676e-01 1.744 -0.014 0.000 17.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -130.396 -130.396 0.000 36.60 +C(4) 1.966e+00 + CO2 1.840e+00 1.841e+00 0.265 0.265 0.000 33.81 + (CO2)2 6.216e-02 6.218e-02 -1.207 -1.206 0.000 67.63 + HCO3- 1.831e-03 1.752e-03 -2.737 -2.756 -0.019 28.01 + CO3-2 2.117e-10 1.776e-10 -9.674 -9.751 -0.076 5.53 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.408 -42.407 0.000 28.15 +O(0) 2.455e-09 + O2 1.227e-09 1.228e-09 -8.911 -8.911 0.000 28.96 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1452 atm) + + CH4(g) -126.65 -130.40 -3.74 CH4 + CO2(g) 2.60 0.26 -2.34 CO2 Pressure 1446.9 atm, phi 0.278 + H2(g) -38.58 -42.41 -3.83 H2 + H2O(g) -1.08 -0.01 1.06 H2O Pressure 5.4 atm, phi 0.016 + O2(g) -5.27 -8.91 -3.64 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2791,11 +3196,11 @@ Reading input data for simulation 2. USE solution 1 USE gas_phase 1 - USE reaction 1 + REACTION + CO2 1 + 0 29*1 REACTION_TEMPERATURE 2 50 - USER_GRAPH 2 - -headings 50C END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2835,7 +3240,7 @@ Total pressure: 0.12 atmospheres (Peng-Robinson calculation) ---------------------------------- 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 +CO2(g) -99.99 0.000e+00 0.278 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------------------------------ @@ -2848,15 +3253,15 @@ H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 pH = 6.632 Charge balance pe = 9.262 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 0 - Density (g/cm³) = 0.98799 + Specific Conductance (uS/cm, 50oC) = 0 + Density (g/cm3) = 0.98799 Volume (L) = 1.01207 Viscosity (mPa s) = 0.54650 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.341e-07 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.217e-09 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 0.12 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 @@ -2867,7 +3272,7 @@ H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 @@ -2932,17 +3337,17 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 ----------------------------Description of solution---------------------------- pH = 3.402 Charge balance - pe = 12.495 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 200 - Density (g/cm³) = 0.99137 + pe = 12.491 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 205 + Density (g/cm3) = 0.99137 Volume (L) = 1.02222 - Viscosity (mPa s) = 0.55428 + Viscosity (mPa s) = 0.54698 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 + Temperature (oC) = 50.00 Pressure (atm) = 17.11 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -2953,32 +3358,32 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 -106.551 -106.551 0.000 37.34 + CH4 0.000e+00 0.000e+00 -106.522 -106.522 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 25.62 CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.09 -H(0) 1.781e-35 - H2 8.907e-36 8.908e-36 -35.050 -35.050 0.000 28.58 -O(0) 2.799e-15 - O2 1.399e-15 1.400e-15 -14.854 -14.854 0.000 31.89 +H(0) 1.812e-35 + H2 9.059e-36 9.060e-36 -35.043 -35.043 0.000 28.58 +O(0) 2.706e-15 + O2 1.353e-15 1.353e-15 -14.869 -14.869 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 17 atm) - CH4(g) -103.58 -106.55 -2.97 CH4 + CH4(g) -103.55 -106.52 -2.97 CH4 CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 - H2(g) -31.91 -35.05 -3.14 H2 + H2(g) -31.90 -35.04 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 - O2(g) -11.82 -14.85 -3.04 O2 + O2(g) -11.83 -14.87 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3027,53 +3432,53 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 ----------------------------Description of solution---------------------------- pH = 3.277 Charge balance - pe = 2.454 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 258 - Density (g/cm³) = 0.99409 + pe = 2.472 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 270 + Density (g/cm3) = 0.99409 Volume (L) = 1.03007 - Viscosity (mPa s) = 0.56005 + Viscosity (mPa s) = 0.54734 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 + Temperature (oC) = 50.00 Pressure (atm) = 32.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 + Iterations = 36 Total H = 1.109981e+02 Total O = 5.659456e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 -C(-4) 1.040e-25 - CH4 1.040e-25 1.040e-25 -24.983 -24.983 0.000 37.35 +C(-4) 7.379e-26 + CH4 7.379e-26 7.379e-26 -25.132 -25.132 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 25.68 CO3-2 7.726e-11 6.922e-11 -10.112 -10.160 -0.048 -2.93 -H(0) 3.765e-15 - H2 1.883e-15 1.883e-15 -14.725 -14.725 0.000 28.57 +H(0) 3.456e-15 + H2 1.728e-15 1.728e-15 -14.762 -14.762 0.000 28.57 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.521 -55.521 0.000 31.85 + O2 0.000e+00 0.000e+00 -55.447 -55.447 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 33 atm) - CH4(g) -22.00 -24.98 -2.98 CH4 + CH4(g) -22.15 -25.13 -2.98 CH4 CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 - H2(g) -11.57 -14.73 -3.15 H2 + H2(g) -11.61 -14.76 -3.15 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 - O2(g) -52.47 -55.52 -3.05 O2 + O2(g) -52.40 -55.45 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3122,53 +3527,53 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 ----------------------------Description of solution---------------------------- pH = 3.215 Charge balance - pe = 2.643 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 290 - Density (g/cm³) = 0.99620 + pe = 12.788 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 308 + Density (g/cm3) = 0.99620 Volume (L) = 1.03584 - Viscosity (mPa s) = 0.56436 + Viscosity (mPa s) = 0.54765 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 alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 7.286e-01 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 46.93 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 30 Total H = 1.109943e+02 Total O = 5.695410e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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) 1.291e-26 - CH4 1.291e-26 1.291e-26 -25.889 -25.889 0.000 37.36 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.050 -107.050 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 25.74 CO3-2 7.904e-11 7.026e-11 -10.102 -10.153 -0.051 -2.79 -H(0) 2.063e-15 - H2 1.032e-15 1.032e-15 -14.986 -14.986 0.000 28.57 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.013 -55.013 0.000 31.82 +H(0) 1.058e-35 + H2 5.288e-36 5.289e-36 -35.277 -35.277 0.000 28.57 +O(0) 7.379e-15 + O2 3.690e-15 3.690e-15 -14.433 -14.433 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 47 atm) - CH4(g) -22.90 -25.89 -2.99 CH4 + CH4(g) -104.06 -107.05 -2.99 CH4 CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 - H2(g) -11.83 -14.99 -3.16 H2 + H2(g) -32.12 -35.28 -3.16 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 - O2(g) -51.96 -55.01 -3.05 O2 + O2(g) -11.38 -14.43 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3217,53 +3622,53 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 12.681 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 310 - Density (g/cm³) = 0.99780 + pe = 12.809 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 333 + Density (g/cm3) = 0.99780 Volume (L) = 1.03988 - Viscosity (mPa s) = 0.56749 + Viscosity (mPa s) = 0.54791 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.831e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.589e-01 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 59.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 22 Total H = 1.109897e+02 Total O = 5.721235e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.831e-04 6.630e-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 -105.840 -105.840 0.000 37.37 + CH4 0.000e+00 0.000e+00 -106.865 -106.865 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 25.79 CO3-2 8.045e-11 7.117e-11 -10.094 -10.148 -0.053 -2.68 -H(0) 2.022e-35 - H2 1.011e-35 1.011e-35 -34.995 -34.995 0.000 28.56 -O(0) 1.963e-15 - O2 9.815e-16 9.816e-16 -15.008 -15.008 0.000 31.79 +H(0) 1.120e-35 + H2 5.602e-36 5.603e-36 -35.252 -35.252 0.000 28.56 +O(0) 6.391e-15 + O2 3.196e-15 3.196e-15 -14.495 -14.495 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 59 atm) - CH4(g) -102.84 -105.84 -2.99 CH4 + CH4(g) -103.87 -106.86 -2.99 CH4 CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 - H2(g) -31.83 -35.00 -3.16 H2 + H2(g) -32.09 -35.25 -3.16 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 - O2(g) -11.95 -15.01 -3.06 O2 + O2(g) -11.44 -14.50 -3.06 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3312,17 +3717,17 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance - pe = 12.723 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 322 - Density (g/cm³) = 0.99898 + pe = 12.907 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 349 + Density (g/cm3) = 0.99898 Volume (L) = 1.04261 - Viscosity (mPa s) = 0.56971 + Viscosity (mPa s) = 0.54813 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.202e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.501e-01 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 69.44 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -3333,32 +3738,32 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 -105.961 -105.961 0.000 37.37 + CH4 0.000e+00 0.000e+00 -107.436 -107.436 0.000 37.37 C(4) 9.501e-01 CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58 (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 HCO3- 7.202e-04 6.979e-04 -3.143 -3.156 -0.014 25.83 CO3-2 8.158e-11 7.195e-11 -10.088 -10.143 -0.055 -2.58 -H(0) 1.826e-35 - H2 9.132e-36 9.134e-36 -35.039 -35.039 0.000 28.55 -O(0) 2.350e-15 - O2 1.175e-15 1.175e-15 -14.930 -14.930 0.000 31.77 +H(0) 7.813e-36 + H2 3.906e-36 3.907e-36 -35.408 -35.408 0.000 28.55 +O(0) 1.284e-14 + O2 6.421e-15 6.422e-15 -14.192 -14.192 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 69 atm) - CH4(g) -102.96 -105.96 -3.00 CH4 + CH4(g) -104.43 -107.44 -3.00 CH4 CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 - H2(g) -31.87 -35.04 -3.17 H2 + H2(g) -32.24 -35.41 -3.17 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 - O2(g) -11.86 -14.93 -3.07 O2 + O2(g) -11.13 -14.19 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3407,17 +3812,17 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 12.654 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 331 - Density (g/cm³) = 0.99985 + pe = 12.977 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 359 + Density (g/cm3) = 0.99985 Volume (L) = 1.04438 - Viscosity (mPa s) = 0.57126 + Viscosity (mPa s) = 0.54831 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.453e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.013e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 77.91 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -3428,32 +3833,32 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.453e-04 7.226e-04 -3.128 -3.141 -0.013 0.00 OH- 8.202e-11 7.941e-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 -105.271 -105.271 0.000 37.38 + CH4 0.000e+00 0.000e+00 -107.851 -107.851 0.000 37.38 C(4) 1.013e+00 CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58 (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 HCO3- 7.453e-04 7.219e-04 -3.128 -3.142 -0.014 25.86 CO3-2 8.247e-11 7.259e-11 -10.084 -10.139 -0.055 -2.50 -H(0) 2.659e-35 - H2 1.330e-35 1.330e-35 -34.876 -34.876 0.000 28.55 -O(0) 1.088e-15 - O2 5.440e-16 5.441e-16 -15.264 -15.264 0.000 31.75 +H(0) 6.019e-36 + H2 3.010e-36 3.010e-36 -35.521 -35.521 0.000 28.55 +O(0) 2.123e-14 + O2 1.062e-14 1.062e-14 -13.974 -13.974 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 78 atm) - CH4(g) -102.26 -105.27 -3.01 CH4 + 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) -31.70 -34.88 -3.17 H2 + 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) -12.19 -15.26 -3.07 O2 + O2(g) -10.90 -13.97 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3502,53 +3907,53 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 ----------------------------Description of solution---------------------------- pH = 3.131 Charge balance - pe = 2.402 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 336 - Density (g/cm³) = 1.00049 + pe = 13.010 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 367 + Density (g/cm3) = 1.00049 Volume (L) = 1.04551 - Viscosity (mPa s) = 0.57234 + Viscosity (mPa s) = 0.54846 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.626e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.055e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 84.81 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 + Iterations = 31 Total H = 1.109687e+02 Total O = 5.759384e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.626e-04 7.391e-04 -3.118 -3.131 -0.014 0.00 OH- 8.063e-11 7.803e-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) 6.907e-24 - CH4 6.907e-24 6.908e-24 -23.161 -23.161 0.000 37.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.026 -108.026 0.000 37.38 C(4) 1.055e+00 CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57 (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 HCO3- 7.626e-04 7.384e-04 -3.118 -3.132 -0.014 25.88 CO3-2 8.319e-11 7.312e-11 -10.080 -10.136 -0.056 -2.44 -H(0) 8.826e-15 - H2 4.413e-15 4.414e-15 -14.355 -14.355 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.313 -56.313 0.000 31.74 +H(0) 5.362e-36 + H2 2.681e-36 2.682e-36 -35.572 -35.572 0.000 28.55 +O(0) 2.635e-14 + O2 1.318e-14 1.318e-14 -13.880 -13.880 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 85 atm) - CH4(g) -20.15 -23.16 -3.01 CH4 + CH4(g) -105.02 -108.03 -3.01 CH4 CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 - H2(g) -11.18 -14.36 -3.18 H2 + H2(g) -32.40 -35.57 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 - O2(g) -53.24 -56.31 -3.07 O2 + O2(g) -10.81 -13.88 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3597,53 +4002,53 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 ----------------------------Description of solution---------------------------- pH = 3.125 Charge balance - pe = 12.650 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 340 - Density (g/cm³) = 1.00098 + pe = 13.026 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 372 + Density (g/cm3) = 1.00098 Volume (L) = 1.04621 - Viscosity (mPa s) = 0.57310 + Viscosity (mPa s) = 0.54858 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.747e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.085e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 90.49 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 54 + Iterations = 34 Total H = 1.109591e+02 Total O = 5.764790e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.747e-04 7.507e-04 -3.111 -3.125 -0.014 0.00 OH- 7.974e-11 7.715e-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 -105.082 -105.082 0.000 37.38 + CH4 0.000e+00 0.000e+00 -108.092 -108.092 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- 7.747e-04 7.500e-04 -3.111 -3.125 -0.014 25.90 CO3-2 8.376e-11 7.356e-11 -10.077 -10.133 -0.056 -2.39 -H(0) 2.889e-35 - H2 1.445e-35 1.445e-35 -34.840 -34.840 0.000 28.54 -O(0) 8.968e-16 - O2 4.484e-16 4.485e-16 -15.348 -15.348 0.000 31.72 +H(0) 5.107e-36 + H2 2.553e-36 2.554e-36 -35.593 -35.593 0.000 28.54 +O(0) 2.871e-14 + O2 1.435e-14 1.436e-14 -13.843 -13.843 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 90 atm) - CH4(g) -102.07 -105.08 -3.01 CH4 + CH4(g) -105.08 -108.09 -3.01 CH4 CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 - H2(g) -31.66 -34.84 -3.18 H2 + H2(g) -32.41 -35.59 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 - O2(g) -12.27 -15.35 -3.08 O2 + O2(g) -10.77 -13.84 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3692,17 +4097,17 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 ----------------------------Description of solution---------------------------- pH = 3.120 Charge balance - pe = 12.901 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 343 - Density (g/cm³) = 1.00135 + pe = 13.039 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 376 + Density (g/cm3) = 1.00135 Volume (L) = 1.04665 - Viscosity (mPa s) = 0.57368 + Viscosity (mPa s) = 0.54868 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.838e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.106e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 95.32 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -3713,32 +4118,32 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.838e-04 7.594e-04 -3.106 -3.120 -0.014 0.00 OH- 7.914e-11 7.655e-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 -107.050 -107.050 0.000 37.39 + CH4 0.000e+00 0.000e+00 -108.154 -108.154 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- 7.838e-04 7.586e-04 -3.106 -3.120 -0.014 25.92 CO3-2 8.424e-11 7.393e-11 -10.074 -10.131 -0.057 -2.34 -H(0) 9.229e-36 - H2 4.615e-36 4.615e-36 -35.336 -35.336 0.000 28.54 -O(0) 8.699e-15 - O2 4.350e-15 4.351e-15 -14.362 -14.361 0.000 31.71 +H(0) 4.890e-36 + H2 2.445e-36 2.445e-36 -35.612 -35.612 0.000 28.54 +O(0) 3.099e-14 + O2 1.550e-14 1.550e-14 -13.810 -13.810 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 95 atm) - CH4(g) -104.03 -107.05 -3.02 CH4 + CH4(g) -105.14 -108.15 -3.02 CH4 CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 - H2(g) -32.16 -35.34 -3.18 H2 + H2(g) -32.43 -35.61 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 - O2(g) -11.28 -14.36 -3.08 O2 + O2(g) -10.73 -13.81 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3787,17 +4192,17 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 ----------------------------Description of solution---------------------------- pH = 3.116 Charge balance - pe = 12.991 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 346 - Density (g/cm³) = 1.00168 + pe = 13.045 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 379 + Density (g/cm3) = 1.00168 Volume (L) = 1.04693 - Viscosity (mPa s) = 0.57414 + Viscosity (mPa s) = 0.54877 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.911e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.123e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 99.75 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -3808,32 +4213,32 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.911e-04 7.664e-04 -3.102 -3.116 -0.014 0.00 OH- 7.869e-11 7.611e-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 -107.730 -107.730 0.000 37.39 + CH4 0.000e+00 0.000e+00 -108.160 -108.159 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- 7.911e-04 7.656e-04 -3.102 -3.116 -0.014 25.94 CO3-2 8.468e-11 7.427e-11 -10.072 -10.129 -0.057 -2.30 -H(0) 6.199e-36 - H2 3.100e-36 3.100e-36 -35.509 -35.509 0.000 28.54 -O(0) 1.910e-14 - O2 9.552e-15 9.553e-15 -14.020 -14.020 0.000 31.70 +H(0) 4.840e-36 + H2 2.420e-36 2.420e-36 -35.616 -35.616 0.000 28.54 +O(0) 3.134e-14 + O2 1.567e-14 1.567e-14 -13.805 -13.805 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 100 atm) - CH4(g) -104.71 -107.73 -3.02 CH4 + CH4(g) -105.14 -108.16 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 - H2(g) -32.33 -35.51 -3.18 H2 + H2(g) -32.43 -35.62 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 - O2(g) -10.94 -14.02 -3.08 O2 + O2(g) -10.72 -13.80 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3882,17 +4287,17 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance - pe = 12.971 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 348 - Density (g/cm³) = 1.00199 + pe = 13.061 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 382 + Density (g/cm3) = 1.00199 Volume (L) = 1.04712 - Viscosity (mPa s) = 0.57456 + Viscosity (mPa s) = 0.54887 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.977e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.137e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 104.21 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -3903,32 +4308,32 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.977e-04 7.726e-04 -3.098 -3.112 -0.014 0.00 OH- 7.834e-11 7.576e-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 -107.544 -107.544 0.000 37.39 + CH4 0.000e+00 0.000e+00 -108.258 -108.258 0.000 37.39 C(4) 1.137e+00 CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55 (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 HCO3- 7.977e-04 7.718e-04 -3.098 -3.112 -0.014 25.96 CO3-2 8.511e-11 7.462e-11 -10.070 -10.127 -0.057 -2.26 -H(0) 6.854e-36 - H2 3.427e-36 3.428e-36 -35.465 -35.465 0.000 28.54 -O(0) 1.548e-14 - O2 7.742e-15 7.744e-15 -14.111 -14.111 0.000 31.69 +H(0) 4.546e-36 + H2 2.273e-36 2.273e-36 -35.643 -35.643 0.000 28.54 +O(0) 3.520e-14 + O2 1.760e-14 1.760e-14 -13.754 -13.754 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 104 atm) - CH4(g) -104.52 -107.54 -3.02 CH4 + CH4(g) -105.23 -108.26 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 - H2(g) -32.28 -35.47 -3.18 H2 + H2(g) -32.46 -35.64 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 - O2(g) -11.03 -14.11 -3.08 O2 + O2(g) -10.67 -13.75 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3977,53 +4382,53 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 ----------------------------Description of solution---------------------------- pH = 3.109 Charge balance - pe = 12.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 350 - Density (g/cm³) = 1.00231 + pe = 13.069 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 385 + Density (g/cm3) = 1.00231 Volume (L) = 1.04725 - Viscosity (mPa s) = 0.57497 + Viscosity (mPa s) = 0.54897 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.043e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.151e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 109.16 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 + Iterations = 33 Total H = 1.109062e+02 Total O = 5.775348e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.043e-04 7.789e-04 -3.095 -3.109 -0.014 0.00 OH- 7.802e-11 7.544e-11 -10.108 -10.122 -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 -106.401 -106.401 0.000 37.39 + CH4 0.000e+00 0.000e+00 -108.292 -108.292 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- 8.043e-04 7.781e-04 -3.095 -3.109 -0.014 25.97 CO3-2 8.560e-11 7.500e-11 -10.068 -10.125 -0.057 -2.22 -H(0) 1.315e-35 - H2 6.574e-36 6.575e-36 -35.182 -35.182 0.000 28.54 -O(0) 4.165e-15 - O2 2.083e-15 2.083e-15 -14.681 -14.681 0.000 31.68 +H(0) 4.428e-36 + H2 2.214e-36 2.214e-36 -35.655 -35.655 0.000 28.54 +O(0) 3.672e-14 + O2 1.836e-14 1.836e-14 -13.736 -13.736 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 109 atm) - CH4(g) -103.38 -106.40 -3.03 CH4 + CH4(g) -105.27 -108.29 -3.03 CH4 CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 - H2(g) -32.00 -35.18 -3.19 H2 + H2(g) -32.47 -35.65 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 - O2(g) -11.60 -14.68 -3.09 O2 + O2(g) -10.65 -13.74 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4072,17 +4477,17 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 12.852 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 353 - Density (g/cm³) = 1.00268 + pe = 13.064 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 388 + Density (g/cm3) = 1.00268 Volume (L) = 1.04734 - Viscosity (mPa s) = 0.57542 + Viscosity (mPa s) = 0.54910 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.115e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.166e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 115.10 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4093,32 +4498,32 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.115e-04 7.858e-04 -3.091 -3.105 -0.014 0.00 OH- 7.771e-11 7.513e-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 -106.526 -106.526 0.000 37.40 + CH4 0.000e+00 0.000e+00 -108.222 -108.222 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- 8.115e-04 7.850e-04 -3.091 -3.105 -0.014 25.99 CO3-2 8.617e-11 7.547e-11 -10.065 -10.122 -0.058 -2.16 -H(0) 1.215e-35 - H2 6.074e-36 6.075e-36 -35.217 -35.216 0.000 28.53 -O(0) 4.819e-15 - O2 2.410e-15 2.410e-15 -14.618 -14.618 0.000 31.67 +H(0) 4.577e-36 + H2 2.289e-36 2.289e-36 -35.640 -35.640 0.000 28.53 +O(0) 3.395e-14 + O2 1.698e-14 1.698e-14 -13.770 -13.770 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 115 atm) - CH4(g) -103.50 -106.53 -3.03 CH4 + CH4(g) -105.19 -108.22 -3.03 CH4 CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 - H2(g) -32.03 -35.22 -3.19 H2 + H2(g) -32.45 -35.64 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 - O2(g) -11.53 -14.62 -3.09 O2 + O2(g) -10.68 -13.77 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4167,17 +4572,17 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 12.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 356 - Density (g/cm³) = 1.00313 + pe = 13.068 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 391 + Density (g/cm3) = 1.00313 Volume (L) = 1.04741 - Viscosity (mPa s) = 0.57595 + Viscosity (mPa s) = 0.54926 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.198e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.182e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 122.58 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4188,32 +4593,32 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.198e-04 7.938e-04 -3.086 -3.100 -0.014 0.00 OH- 7.740e-11 7.482e-11 -10.111 -10.126 -0.015 -3.93 H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.201 -107.201 0.000 37.40 + CH4 0.000e+00 0.000e+00 -108.217 -108.216 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- 8.198e-04 7.930e-04 -3.086 -3.101 -0.014 26.02 CO3-2 8.689e-11 7.606e-11 -10.061 -10.119 -0.058 -2.10 -H(0) 8.166e-36 - H2 4.083e-36 4.084e-36 -35.389 -35.389 0.000 28.53 -O(0) 1.051e-14 - O2 5.253e-15 5.254e-15 -14.280 -14.280 0.000 31.65 +H(0) 4.551e-36 + H2 2.275e-36 2.276e-36 -35.643 -35.643 0.000 28.53 +O(0) 3.382e-14 + O2 1.691e-14 1.691e-14 -13.772 -13.772 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 123 atm) - CH4(g) -104.17 -107.20 -3.03 CH4 + CH4(g) -105.18 -108.22 -3.03 CH4 CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 - H2(g) -32.20 -35.39 -3.19 H2 + H2(g) -32.45 -35.64 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 - O2(g) -11.19 -14.28 -3.09 O2 + O2(g) -10.68 -13.77 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4262,17 +4667,17 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 ----------------------------Description of solution---------------------------- pH = 3.095 Charge balance - pe = 13.004 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 359 - Density (g/cm³) = 1.00368 + pe = 13.123 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 396 + Density (g/cm3) = 1.00368 Volume (L) = 1.04745 - Viscosity (mPa s) = 0.57656 + Viscosity (mPa s) = 0.54946 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.298e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.201e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 132.16 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4283,32 +4688,32 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.298e-04 8.033e-04 -3.081 -3.095 -0.014 0.00 OH- 7.709e-11 7.451e-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 -107.663 -107.662 0.000 37.41 + CH4 0.000e+00 0.000e+00 -108.618 -108.618 0.000 37.41 C(4) 1.201e+00 CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 HCO3- 8.298e-04 8.024e-04 -3.081 -3.096 -0.015 26.06 CO3-2 8.782e-11 7.681e-11 -10.056 -10.115 -0.058 -2.01 -H(0) 6.194e-36 - H2 3.097e-36 3.098e-36 -35.509 -35.509 0.000 28.53 -O(0) 1.790e-14 - O2 8.951e-15 8.953e-15 -14.048 -14.048 0.000 31.63 +H(0) 3.575e-36 + H2 1.787e-36 1.788e-36 -35.748 -35.748 0.000 28.53 +O(0) 5.376e-14 + O2 2.688e-14 2.688e-14 -13.571 -13.571 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 132 atm) - CH4(g) -104.62 -107.66 -3.04 CH4 + CH4(g) -105.58 -108.62 -3.04 CH4 CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 - H2(g) -32.31 -35.51 -3.20 H2 + H2(g) -32.55 -35.75 -3.20 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 - O2(g) -10.95 -14.05 -3.10 O2 + O2(g) -10.47 -13.57 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4357,17 +4762,17 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 ----------------------------Description of solution---------------------------- pH = 3.089 Charge balance - pe = 13.053 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 363 - Density (g/cm³) = 1.00438 + pe = 13.132 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 401 + Density (g/cm3) = 1.00438 Volume (L) = 1.04745 - Viscosity (mPa s) = 0.57730 + Viscosity (mPa s) = 0.54972 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.417e-04 Mass of water (kg) = 9.983e-01 Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.221e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 144.52 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4378,32 +4783,32 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00 OH- 7.679e-11 7.420e-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 -108.005 -108.005 0.000 37.41 + CH4 0.000e+00 0.000e+00 -108.636 -108.636 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- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 26.10 CO3-2 8.902e-11 7.780e-11 -10.051 -10.109 -0.059 -1.91 -H(0) 5.019e-36 - H2 2.510e-36 2.510e-36 -35.600 -35.600 0.000 28.52 -O(0) 2.659e-14 - O2 1.330e-14 1.330e-14 -13.876 -13.876 0.000 31.61 +H(0) 3.491e-36 + H2 1.746e-36 1.746e-36 -35.758 -35.758 0.000 28.52 +O(0) 5.496e-14 + O2 2.748e-14 2.749e-14 -13.561 -13.561 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 145 atm) - CH4(g) -104.96 -108.01 -3.05 CH4 + CH4(g) -105.59 -108.64 -3.05 CH4 CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 - H2(g) -32.40 -35.60 -3.20 H2 + H2(g) -32.55 -35.76 -3.20 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 - O2(g) -10.77 -13.88 -3.10 O2 + O2(g) -10.46 -13.56 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4452,17 +4857,17 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 ----------------------------Description of solution---------------------------- pH = 3.082 Charge balance - pe = 12.930 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 368 - Density (g/cm³) = 1.00524 + pe = 13.118 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 408 + Density (g/cm3) = 1.00524 Volume (L) = 1.04738 - Viscosity (mPa s) = 0.57819 + Viscosity (mPa s) = 0.55006 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.561e-04 Mass of water (kg) = 9.981e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.245e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 160.38 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4473,32 +4878,32 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.561e-04 8.285e-04 -3.067 -3.082 -0.014 0.00 OH- 7.651e-11 7.391e-11 -10.116 -10.131 -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 -106.970 -106.970 0.000 37.42 + CH4 0.000e+00 0.000e+00 -108.474 -108.474 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- 8.561e-04 8.276e-04 -3.067 -3.082 -0.015 26.16 CO3-2 9.056e-11 7.907e-11 -10.043 -10.102 -0.059 -1.77 -H(0) 8.964e-36 - H2 4.482e-36 4.483e-36 -35.349 -35.348 0.000 28.51 -O(0) 8.076e-15 - O2 4.038e-15 4.039e-15 -14.394 -14.394 0.000 31.58 +H(0) 3.772e-36 + H2 1.886e-36 1.886e-36 -35.724 -35.724 0.000 28.51 +O(0) 4.561e-14 + O2 2.280e-14 2.281e-14 -13.642 -13.642 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 160 atm) - CH4(g) -103.91 -106.97 -3.06 CH4 + CH4(g) -105.42 -108.47 -3.06 CH4 CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 - H2(g) -32.14 -35.35 -3.21 H2 + H2(g) -32.51 -35.72 -3.21 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 - O2(g) -11.28 -14.39 -3.11 O2 + O2(g) -10.53 -13.64 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4547,17 +4952,17 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 ----------------------------Description of solution---------------------------- pH = 3.073 Charge balance - pe = 12.959 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 375 - Density (g/cm³) = 1.00631 + pe = 13.159 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 416 + Density (g/cm3) = 1.00631 Volume (L) = 1.04724 - Viscosity (mPa s) = 0.57925 + Viscosity (mPa s) = 0.55049 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.735e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.272e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 180.60 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4568,32 +4973,32 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.735e-04 8.451e-04 -3.059 -3.073 -0.014 0.00 OH- 7.627e-11 7.366e-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 -107.134 -107.134 0.000 37.43 + CH4 0.000e+00 0.000e+00 -108.733 -108.733 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- 8.735e-04 8.441e-04 -3.059 -3.074 -0.015 26.23 CO3-2 9.255e-11 8.072e-11 -10.034 -10.093 -0.059 -1.59 -H(0) 7.998e-36 - H2 3.999e-36 4.000e-36 -35.398 -35.398 0.000 28.51 -O(0) 9.740e-15 - O2 4.870e-15 4.871e-15 -14.312 -14.312 0.000 31.53 +H(0) 3.186e-36 + H2 1.593e-36 1.593e-36 -35.798 -35.798 0.000 28.51 +O(0) 6.139e-14 + O2 3.069e-14 3.070e-14 -13.513 -13.513 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 181 atm) - CH4(g) -104.06 -107.13 -3.07 CH4 + CH4(g) -105.66 -108.73 -3.07 CH4 CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 - H2(g) -32.18 -35.40 -3.22 H2 + 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) -11.19 -14.31 -3.12 O2 + 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. @@ -4642,17 +5047,17 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 ----------------------------Description of solution---------------------------- pH = 3.063 Charge balance - pe = 13.006 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 382 - Density (g/cm³) = 1.00763 + pe = 13.170 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 425 + Density (g/cm3) = 1.00763 Volume (L) = 1.04697 - Viscosity (mPa s) = 0.58051 + Viscosity (mPa s) = 0.55104 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.944e-04 Mass of water (kg) = 9.977e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.303e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 206.19 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4663,32 +5068,32 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.944e-04 8.650e-04 -3.048 -3.063 -0.015 0.00 OH- 7.611e-11 7.347e-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 -107.434 -107.434 0.000 37.44 + CH4 0.000e+00 0.000e+00 -108.750 -108.750 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- 8.944e-04 8.641e-04 -3.048 -3.063 -0.015 26.32 CO3-2 9.511e-11 8.283e-11 -10.022 -10.082 -0.060 -1.38 -H(0) 6.572e-36 - H2 3.286e-36 3.287e-36 -35.483 -35.483 0.000 28.49 -O(0) 1.370e-14 - O2 6.852e-15 6.853e-15 -14.164 -14.164 0.000 31.48 +H(0) 3.080e-36 + H2 1.540e-36 1.540e-36 -35.812 -35.812 0.000 28.49 +O(0) 6.240e-14 + O2 3.120e-14 3.121e-14 -13.506 -13.506 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 206 atm) - CH4(g) -104.35 -107.43 -3.09 CH4 + CH4(g) -105.67 -108.75 -3.09 CH4 CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 - H2(g) -32.25 -35.48 -3.23 H2 + H2(g) -32.58 -35.81 -3.23 H2 H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 - O2(g) -11.03 -14.16 -3.14 O2 + O2(g) -10.37 -13.51 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4737,17 +5142,17 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 ----------------------------Description of solution---------------------------- pH = 3.051 Charge balance - pe = 13.077 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 392 - Density (g/cm³) = 1.00924 + pe = 13.198 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 437 + Density (g/cm3) = 1.00924 Volume (L) = 1.04656 - Viscosity (mPa s) = 0.58202 + Viscosity (mPa s) = 0.55174 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.196e-04 Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.337e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 238.31 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4758,32 +5163,32 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.196e-04 8.890e-04 -3.036 -3.051 -0.015 0.00 OH- 7.605e-11 7.339e-11 -10.119 -10.134 -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 -107.915 -107.915 0.000 37.46 + CH4 0.000e+00 0.000e+00 -108.887 -108.887 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- 9.196e-04 8.880e-04 -3.036 -3.052 -0.015 26.43 CO3-2 9.837e-11 8.553e-11 -10.007 -10.068 -0.061 -1.11 -H(0) 4.838e-36 - H2 2.419e-36 2.419e-36 -35.616 -35.616 0.000 28.48 -O(0) 2.372e-14 - O2 1.186e-14 1.186e-14 -13.926 -13.926 0.000 31.42 +H(0) 2.766e-36 + H2 1.383e-36 1.383e-36 -35.859 -35.859 0.000 28.48 +O(0) 7.258e-14 + O2 3.629e-14 3.630e-14 -13.440 -13.440 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 238 atm) - CH4(g) -104.81 -107.92 -3.10 CH4 + CH4(g) -105.78 -108.89 -3.10 CH4 CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 - H2(g) -32.37 -35.62 -3.25 H2 + H2(g) -32.61 -35.86 -3.25 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 - O2(g) -10.77 -13.93 -3.15 O2 + O2(g) -10.29 -13.44 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4832,17 +5237,17 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 ----------------------------Description of solution---------------------------- pH = 3.037 Charge balance - pe = 13.058 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 403 - Density (g/cm³) = 1.01120 + pe = 13.225 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 451 + Density (g/cm3) = 1.01120 Volume (L) = 1.04594 - Viscosity (mPa s) = 0.58381 + Viscosity (mPa s) = 0.55262 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.498e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.374e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 278.39 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -4853,32 +5258,32 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.498e-04 9.178e-04 -3.022 -3.037 -0.015 0.00 OH- 7.616e-11 7.346e-11 -10.118 -10.134 -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 -107.667 -107.667 0.000 37.48 + CH4 0.000e+00 0.000e+00 -109.005 -109.005 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- 9.498e-04 9.167e-04 -3.022 -3.038 -0.015 26.56 CO3-2 1.025e-10 8.898e-11 -9.989 -10.051 -0.062 -0.79 -H(0) 5.390e-36 - H2 2.695e-36 2.695e-36 -35.569 -35.569 0.000 28.46 -O(0) 1.765e-14 - O2 8.823e-15 8.825e-15 -14.054 -14.054 0.000 31.34 +H(0) 2.494e-36 + H2 1.247e-36 1.247e-36 -35.904 -35.904 0.000 28.46 +O(0) 8.242e-14 + O2 4.121e-14 4.122e-14 -13.385 -13.385 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 278 atm) - CH4(g) -104.54 -107.67 -3.13 CH4 + CH4(g) -105.88 -109.01 -3.13 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 - H2(g) -32.30 -35.57 -3.27 H2 + H2(g) -32.64 -35.90 -3.27 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 - O2(g) -10.88 -14.05 -3.17 O2 + O2(g) -10.21 -13.38 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4934,53 +5339,53 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 ----------------------------Description of solution---------------------------- pH = 3.021 Charge balance - pe = 14.519 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 417 - Density (g/cm³) = 1.01357 + pe = 14.328 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 467 + Density (g/cm3) = 1.01357 Volume (L) = 1.04507 - Viscosity (mPa s) = 0.58594 + Viscosity (mPa s) = 0.55373 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.860e-04 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.416e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 328.12 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 (144 overall) + Iterations = 37 (138 overall) Total H = 1.106934e+02 Total O = 5.816996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.860e-04 9.524e-04 -3.006 -3.021 -0.015 0.00 OH- 7.650e-11 7.375e-11 -10.116 -10.132 -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 -119.243 -119.243 0.000 37.50 + CH4 0.000e+00 0.000e+00 -117.715 -117.715 0.000 37.50 C(4) 1.416e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32 (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 HCO3- 9.860e-04 9.512e-04 -3.006 -3.022 -0.016 26.72 CO3-2 1.078e-10 9.339e-11 -9.967 -10.030 -0.062 -0.39 -H(0) 6.592e-39 - H2 3.296e-39 3.297e-39 -38.482 -38.482 0.000 28.45 -O(0) 1.069e-08 - O2 5.344e-09 5.345e-09 -8.272 -8.272 0.000 31.25 +H(0) 1.589e-38 + H2 7.944e-39 7.946e-39 -38.100 -38.100 0.000 28.45 +O(0) 1.840e-09 + O2 9.201e-10 9.203e-10 -9.036 -9.036 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 328 atm) - CH4(g) -116.08 -119.24 -3.16 CH4 + CH4(g) -114.55 -117.71 -3.16 CH4 CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 - H2(g) -35.19 -38.48 -3.29 H2 + H2(g) -34.81 -38.10 -3.29 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 - O2(g) -5.07 -8.27 -3.20 O2 + O2(g) -5.84 -9.04 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5036,17 +5441,17 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 ----------------------------Description of solution---------------------------- pH = 3.003 Charge balance - pe = 14.536 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 433 - Density (g/cm³) = 1.01643 + pe = 14.345 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 488 + Density (g/cm3) = 1.01643 Volume (L) = 1.04387 - Viscosity (mPa s) = 0.58847 + Viscosity (mPa s) = 0.55513 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.030e-03 Mass of water (kg) = 9.969e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.461e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 389.62 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5057,32 +5462,32 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.030e-03 9.938e-04 -2.987 -3.003 -0.015 0.00 OH- 7.716e-11 7.434e-11 -10.113 -10.129 -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 -119.260 -119.260 0.000 37.52 + CH4 0.000e+00 0.000e+00 -117.732 -117.732 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- 1.030e-03 9.926e-04 -2.987 -3.003 -0.016 26.91 CO3-2 1.147e-10 9.905e-11 -9.941 -10.004 -0.064 0.08 -H(0) 6.203e-39 - H2 3.102e-39 3.102e-39 -38.508 -38.508 0.000 28.42 -O(0) 1.069e-08 - O2 5.345e-09 5.346e-09 -8.272 -8.272 0.000 31.14 +H(0) 1.495e-38 + H2 7.475e-39 7.477e-39 -38.126 -38.126 0.000 28.42 +O(0) 1.840e-09 + O2 9.202e-10 9.205e-10 -9.036 -9.036 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 390 atm) - CH4(g) -116.06 -119.26 -3.20 CH4 + CH4(g) -114.53 -117.73 -3.20 CH4 CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 - H2(g) -35.19 -38.51 -3.32 H2 + H2(g) -34.81 -38.13 -3.32 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 - O2(g) -5.04 -8.27 -3.23 O2 + O2(g) -5.81 -9.04 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5138,17 +5543,17 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 ----------------------------Description of solution---------------------------- pH = 2.981 Charge balance - pe = 14.556 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 453 - Density (g/cm³) = 1.01986 + pe = 14.365 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 512 + Density (g/cm3) = 1.01986 Volume (L) = 1.04226 - Viscosity (mPa s) = 0.59150 + Viscosity (mPa s) = 0.55689 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.082e-03 Mass of water (kg) = 9.967e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.509e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 465.50 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5159,32 +5564,32 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.082e-03 1.044e-03 -2.966 -2.981 -0.016 0.00 OH- 7.827e-11 7.534e-11 -10.106 -10.123 -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 -119.283 -119.283 0.000 37.55 + CH4 0.000e+00 0.000e+00 -117.755 -117.755 0.000 37.55 C(4) 1.509e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18 (CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37 HCO3- 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 27.14 CO3-2 1.235e-10 1.063e-10 -9.909 -9.973 -0.065 0.64 -H(0) 5.756e-39 - H2 2.878e-39 2.879e-39 -38.541 -38.541 0.000 28.39 -O(0) 1.069e-08 - O2 5.346e-09 5.347e-09 -8.272 -8.272 0.000 31.01 +H(0) 1.387e-38 + H2 6.936e-39 6.938e-39 -38.159 -38.159 0.000 28.39 +O(0) 1.841e-09 + O2 9.204e-10 9.206e-10 -9.036 -9.036 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 466 atm) - CH4(g) -116.04 -119.28 -3.25 CH4 + CH4(g) -114.51 -117.76 -3.25 CH4 CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282 - H2(g) -35.19 -38.54 -3.35 H2 + H2(g) -34.81 -38.16 -3.35 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044 - O2(g) -5.01 -8.27 -3.27 O2 + O2(g) -5.77 -9.04 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5240,17 +5645,17 @@ H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 ----------------------------Description of solution---------------------------- pH = 2.957 Charge balance - pe = 14.579 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 478 - Density (g/cm³) = 1.02395 + pe = 14.388 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 542 + Density (g/cm3) = 1.02395 Volume (L) = 1.04014 - Viscosity (mPa s) = 0.59512 + Viscosity (mPa s) = 0.55913 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.146e-03 Mass of water (kg) = 9.966e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.561e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 559.09 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5261,32 +5666,32 @@ H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.146e-03 1.104e-03 -2.941 -2.957 -0.016 0.00 OH- 7.998e-11 7.693e-11 -10.097 -10.114 -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 -119.314 -119.314 0.000 37.58 + CH4 0.000e+00 0.000e+00 -117.786 -117.786 0.000 37.58 C(4) 1.561e+00 CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10 (CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20 HCO3- 1.146e-03 1.103e-03 -2.941 -2.958 -0.017 27.41 CO3-2 1.349e-10 1.158e-10 -9.870 -9.936 -0.066 1.29 -H(0) 5.251e-39 - H2 2.626e-39 2.626e-39 -38.581 -38.581 0.000 28.36 -O(0) 1.069e-08 - O2 5.347e-09 5.348e-09 -8.272 -8.272 0.000 30.85 +H(0) 1.266e-38 + H2 6.328e-39 6.330e-39 -38.199 -38.199 0.000 28.36 +O(0) 1.841e-09 + O2 9.205e-10 9.208e-10 -9.036 -9.036 0.000 30.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 559 atm) - CH4(g) -116.01 -119.31 -3.30 CH4 + CH4(g) -114.48 -117.79 -3.30 CH4 CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274 - H2(g) -35.19 -38.58 -3.40 H2 + H2(g) -34.80 -38.20 -3.40 H2 H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039 - O2(g) -4.96 -8.27 -3.31 O2 + O2(g) -5.72 -9.04 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5342,17 +5747,17 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 ----------------------------Description of solution---------------------------- pH = 2.929 Charge balance - pe = 14.605 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 508 - Density (g/cm³) = 1.02885 + pe = 14.414 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 579 + Density (g/cm3) = 1.02885 Volume (L) = 1.03737 - Viscosity (mPa s) = 0.59952 + Viscosity (mPa s) = 0.56199 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.223e-03 Mass of water (kg) = 9.965e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.615e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 674.65 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5363,32 +5768,32 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.223e-03 1.178e-03 -2.913 -2.929 -0.016 0.00 OH- 8.256e-11 7.933e-11 -10.083 -10.101 -0.017 -4.35 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.355 -119.355 0.000 37.61 + CH4 0.000e+00 0.000e+00 -117.827 -117.827 0.000 37.61 C(4) 1.615e+00 CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00 (CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99 HCO3- 1.223e-03 1.176e-03 -2.913 -2.930 -0.017 27.73 CO3-2 1.500e-10 1.283e-10 -9.824 -9.892 -0.068 2.06 -H(0) 4.690e-39 - H2 2.345e-39 2.346e-39 -38.630 -38.630 0.000 28.33 -O(0) 1.069e-08 - O2 5.347e-09 5.349e-09 -8.272 -8.272 0.000 30.67 +H(0) 1.130e-38 + H2 5.652e-39 5.654e-39 -38.248 -38.248 0.000 28.33 +O(0) 1.841e-09 + O2 9.207e-10 9.209e-10 -9.036 -9.036 0.000 30.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 675 atm) - CH4(g) -115.98 -119.35 -3.37 CH4 + CH4(g) -114.45 -117.83 -3.37 CH4 CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272 - H2(g) -35.18 -38.63 -3.45 H2 + H2(g) -34.80 -38.25 -3.45 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035 - O2(g) -4.90 -8.27 -3.37 O2 + O2(g) -5.67 -9.04 -3.37 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5444,17 +5849,17 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 ----------------------------Description of solution---------------------------- pH = 2.897 Charge balance - pe = 14.634 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 544 - Density (g/cm³) = 1.03468 + pe = 14.443 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 623 + Density (g/cm3) = 1.03468 Volume (L) = 1.03381 - Viscosity (mPa s) = 0.60489 + Viscosity (mPa s) = 0.56567 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.318e-03 Mass of water (kg) = 9.964e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.671e+00 - Temperature (°C) = 50.00 + Temperature (oC) = 50.00 Pressure (atm) = 817.86 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5465,32 +5870,236 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.318e-03 1.268e-03 -2.880 -2.897 -0.017 0.00 OH- 8.639e-11 8.290e-11 -10.064 -10.081 -0.018 -4.43 H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.408 -119.408 0.000 37.65 + CH4 0.000e+00 0.000e+00 -117.880 -117.880 0.000 37.65 C(4) 1.671e+00 CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88 (CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76 HCO3- 1.318e-03 1.266e-03 -2.880 -2.898 -0.017 28.09 CO3-2 1.703e-10 1.450e-10 -9.769 -9.839 -0.070 2.95 -H(0) 4.080e-39 - H2 2.040e-39 2.041e-39 -38.690 -38.690 0.000 28.28 -O(0) 1.070e-08 - O2 5.348e-09 5.349e-09 -8.272 -8.272 0.000 30.47 +H(0) 9.833e-39 + H2 4.916e-39 4.918e-39 -38.308 -38.308 0.000 28.28 +O(0) 1.841e-09 + O2 9.207e-10 9.210e-10 -9.036 -9.036 0.000 30.47 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 818 atm) - CH4(g) -115.94 -119.41 -3.46 CH4 + CH4(g) -114.42 -117.88 -3.46 CH4 CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278 - H2(g) -35.18 -38.69 -3.51 H2 + H2(g) -34.79 -38.31 -3.51 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032 - O2(g) -4.83 -8.27 -3.44 O2 + O2(g) -5.60 -9.04 -3.44 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +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: 996.34 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.78e-02 liters/mole + P * Vm / RT: 1.41885 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.00 9.887e+02 0.296 2.534e+01 2.628e+01 9.435e-01 +H2O(g) 0.88 7.621e+00 0.030 2.004e-01 2.025e-01 2.166e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.728e+00 1.721e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.860 Charge balance + pe = 14.476 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 679 + Density (g/cm3) = 1.04167 + Volume (L) = 1.02922 + Viscosity (mPa s) = 0.57050 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.435e-03 + Mass of water (kg) = 9.963e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.728e+00 + Temperature (oC) = 50.00 + Pressure (atm) = 996.34 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 44 (145 overall) + Total H = 1.106074e+02 + Total O = 5.874637e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.435e-03 1.379e-03 -2.843 -2.860 -0.017 0.00 + OH- 9.204e-11 8.821e-11 -10.036 -10.054 -0.018 -4.50 + H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.53 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -117.950 -117.950 0.000 37.68 +C(4) 1.728e+00 + CO2 1.547e+00 1.547e+00 0.189 0.189 0.000 34.74 + (CO2)2 8.981e-02 8.984e-02 -1.047 -1.047 0.000 69.48 + HCO3- 1.435e-03 1.377e-03 -2.843 -2.861 -0.018 28.52 + CO3-2 1.982e-10 1.679e-10 -9.703 -9.775 -0.072 3.97 +H(0) 8.269e-39 + H2 4.134e-39 4.136e-39 -38.384 -38.383 0.000 28.24 +O(0) 1.842e-09 + O2 9.208e-10 9.211e-10 -9.036 -9.036 0.000 30.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 996 atm) + + CH4(g) -114.38 -117.95 -3.57 CH4 + CO2(g) 2.47 0.19 -2.28 CO2 Pressure 988.7 atm, phi 0.296 + H2(g) -34.79 -38.38 -3.60 H2 + H2O(g) -0.64 -0.01 0.63 H2O Pressure 7.6 atm, phi 0.030 + O2(g) -5.51 -9.04 -3.52 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +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: 1220.78 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.65e-02 liters/mole + P * Vm / RT: 1.67866 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.08 1.212e+03 0.331 2.628e+01 2.722e+01 9.445e-01 +H2O(g) 0.95 8.967e+00 0.029 2.025e-01 2.014e-01 -1.108e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.783e+00 1.777e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.818 Charge balance + pe = 14.514 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50oC) = 749 + Density (g/cm3) = 1.05008 + Volume (L) = 1.02332 + Viscosity (mPa s) = 0.57699 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 1.583e-03 + Mass of water (kg) = 9.963e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.783e+00 + Temperature (oC) = 50.00 + Pressure (atm) = 1220.78 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 (156 overall) + Total H = 1.106096e+02 + Total O = 5.885843e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.583e-03 1.519e-03 -2.801 -2.818 -0.018 0.00 + OH- 1.005e-10 9.618e-11 -9.998 -10.017 -0.019 -4.59 + H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 17.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.041 -118.041 0.000 37.71 +C(4) 1.783e+00 + CO2 1.592e+00 1.592e+00 0.202 0.202 0.000 34.57 + (CO2)2 9.511e-02 9.514e-02 -1.022 -1.022 0.000 69.15 + HCO3- 1.583e-03 1.516e-03 -2.801 -2.819 -0.019 29.00 + CO3-2 2.378e-10 2.002e-10 -9.624 -9.699 -0.075 5.14 +H(0) 6.654e-39 + H2 3.327e-39 3.328e-39 -38.478 -38.478 0.000 28.18 +O(0) 1.842e-09 + O2 9.208e-10 9.211e-10 -9.036 -9.036 0.000 29.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 1221 atm) + + CH4(g) -114.33 -118.04 -3.71 CH4 + CO2(g) 2.60 0.20 -2.40 CO2 Pressure 1211.8 atm, phi 0.331 + H2(g) -34.78 -38.48 -3.70 H2 + H2O(g) -0.58 -0.01 0.57 H2O Pressure 9.0 atm, phi 0.029 + O2(g) -5.41 -9.04 -3.63 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5505,11 +6114,13 @@ Reading input data for simulation 3. USE solution 1 USE gas_phase 1 - USE reaction 1 + REACTION + CO2 1 + 0 27*1 REACTION_TEMPERATURE 3 75 USER_GRAPH 2 - -headings 75C + -active false END ----------------------------------------- Beginning of batch-reaction calculations. @@ -5549,7 +6160,7 @@ Total pressure: 0.38 atmospheres (Peng-Robinson calculation) ---------------------------------- 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 +CO2(g) -99.99 0.000e+00 0.331 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------------------------------ @@ -5562,15 +6173,15 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 pH = 6.344 Charge balance pe = 7.913 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 0 - Density (g/cm³) = 0.97481 + Specific Conductance (uS/cm, 75oC) = 0 + Density (g/cm3) = 0.97481 Volume (L) = 1.02560 Viscosity (mPa s) = 0.37740 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.534e-07 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.217e-09 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 0.38 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 @@ -5581,7 +6192,7 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 @@ -5647,16 +6258,16 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 pH = 3.465 Charge balance pe = 10.797 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 212 - Density (g/cm³) = 0.97762 + Specific Conductance (uS/cm, 75oC) = 215 + Density (g/cm3) = 0.97762 Volume (L) = 1.03384 - Viscosity (mPa s) = 0.38078 + Viscosity (mPa s) = 0.37804 Activity of water = 0.996 Ionic strength (mol/kgw) = 3.505e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.500e-01 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 20.33 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5667,7 +6278,7 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.505e-04 3.426e-04 -3.455 -3.465 -0.010 0.00 OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53 @@ -5741,17 +6352,17 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance - pe = 2.019 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 278 - Density (g/cm³) = 0.97995 + pe = 2.020 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 285 + Density (g/cm3) = 0.97995 Volume (L) = 1.04028 - Viscosity (mPa s) = 0.38322 + Viscosity (mPa s) = 0.37856 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.703e-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 + Temperature (oC) = 75.00 Pressure (atm) = 38.71 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5762,28 +6373,28 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00 OH- 4.712e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 -C(-4) 8.775e-26 - CH4 8.775e-26 8.775e-26 -25.057 -25.057 0.000 39.07 +C(-4) 8.675e-26 + CH4 8.675e-26 8.676e-26 -25.062 -25.062 0.000 39.07 C(4) 4.496e-01 CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.34 CO3-2 8.682e-11 7.791e-11 -10.061 -10.108 -0.047 -4.59 -H(0) 1.707e-14 - H2 8.536e-15 8.537e-15 -14.069 -14.069 0.000 28.56 +H(0) 1.702e-14 + H2 8.512e-15 8.512e-15 -14.070 -14.070 0.000 28.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.461 -50.461 0.000 32.88 + O2 0.000e+00 0.000e+00 -50.458 -50.458 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 39 atm) - CH4(g) -22.02 -25.06 -3.04 CH4 + CH4(g) -22.03 -25.06 -3.04 CH4 CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 H2(g) -10.92 -14.07 -3.15 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 @@ -5836,17 +6447,17 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 ----------------------------Description of solution---------------------------- pH = 3.275 Charge balance - pe = 1.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 317 - Density (g/cm³) = 0.98185 + pe = 2.069 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 327 + Density (g/cm3) = 0.98185 Volume (L) = 1.04514 - Viscosity (mPa s) = 0.38514 + Viscosity (mPa s) = 0.37903 Activity of water = 0.990 Ionic strength (mol/kgw) = 5.462e-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 + Temperature (oC) = 75.00 Pressure (atm) = 55.38 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5857,32 +6468,32 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00 OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64 H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 -C(-4) 5.788e-25 - CH4 5.788e-25 5.789e-25 -24.237 -24.237 0.000 39.07 +C(-4) 1.494e-25 + CH4 1.494e-25 1.495e-25 -24.826 -24.825 0.000 39.07 C(4) 6.050e-01 CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98 (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 HCO3- 5.462e-04 5.305e-04 -3.263 -3.275 -0.013 25.42 CO3-2 8.903e-11 7.926e-11 -10.050 -10.101 -0.050 -4.41 -H(0) 2.520e-14 - H2 1.260e-14 1.260e-14 -13.900 -13.900 0.000 28.55 +H(0) 1.796e-14 + H2 8.981e-15 8.982e-15 -14.047 -14.047 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.815 -50.815 0.000 32.83 + O2 0.000e+00 0.000e+00 -50.521 -50.520 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 55 atm) - CH4(g) -21.19 -24.24 -3.05 CH4 + CH4(g) -21.78 -24.83 -3.05 CH4 CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 - H2(g) -10.74 -13.90 -3.16 H2 + H2(g) -10.89 -14.05 -3.16 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 - O2(g) -47.69 -50.81 -3.13 O2 + O2(g) -47.40 -50.52 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5931,17 +6542,17 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 2.005 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 343 - Density (g/cm³) = 0.98339 + pe = 2.032 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 356 + Density (g/cm3) = 0.98339 Volume (L) = 1.04871 - Viscosity (mPa s) = 0.38665 + Viscosity (mPa s) = 0.37944 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.986e-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 + Temperature (oC) = 75.00 Pressure (atm) = 70.32 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -5952,32 +6563,32 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00 OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69 H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 -C(-4) 1.164e-24 - CH4 1.164e-24 1.164e-24 -23.934 -23.934 0.000 39.07 +C(-4) 7.122e-25 + CH4 7.122e-25 7.123e-25 -24.147 -24.147 0.000 39.07 C(4) 7.238e-01 CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95 (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.49 CO3-2 9.086e-11 8.049e-11 -10.042 -10.094 -0.053 -4.25 -H(0) 2.847e-14 - H2 1.423e-14 1.424e-14 -13.847 -13.847 0.000 28.54 +H(0) 2.518e-14 + H2 1.259e-14 1.259e-14 -13.900 -13.900 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.934 -50.934 0.000 32.79 + O2 0.000e+00 0.000e+00 -50.828 -50.828 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 70 atm) - CH4(g) -20.88 -23.93 -3.05 CH4 + CH4(g) -21.09 -24.15 -3.05 CH4 CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 - H2(g) -10.68 -13.85 -3.16 H2 + H2(g) -10.74 -13.90 -3.16 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 - O2(g) -47.80 -50.93 -3.13 O2 + O2(g) -47.69 -50.83 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6026,17 +6637,17 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 ----------------------------Description of solution---------------------------- pH = 3.209 Charge balance - pe = 1.984 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 361 - Density (g/cm³) = 0.98464 + pe = 2.092 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 376 + Density (g/cm3) = 0.98464 Volume (L) = 1.05128 - Viscosity (mPa s) = 0.38784 + Viscosity (mPa s) = 0.37980 Activity of water = 0.987 Ionic strength (mol/kgw) = 6.364e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 8.142e-01 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 83.65 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -6047,32 +6658,32 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.364e-04 6.174e-04 -3.196 -3.209 -0.013 0.00 OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73 H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 -C(-4) 3.073e-24 - CH4 3.073e-24 3.073e-24 -23.512 -23.512 0.000 39.07 +C(-4) 4.194e-25 + CH4 4.194e-25 4.195e-25 -24.377 -24.377 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- 6.364e-04 6.169e-04 -3.196 -3.210 -0.014 25.55 CO3-2 9.243e-11 8.159e-11 -10.034 -10.088 -0.054 -4.11 -H(0) 3.498e-14 - H2 1.749e-14 1.749e-14 -13.757 -13.757 0.000 28.54 +H(0) 2.126e-14 + H2 1.063e-14 1.063e-14 -13.973 -13.973 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.125 -51.125 0.000 32.75 + O2 0.000e+00 0.000e+00 -50.693 -50.693 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 84 atm) - CH4(g) -20.45 -23.51 -3.06 CH4 + CH4(g) -21.32 -24.38 -3.06 CH4 CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 - H2(g) -10.59 -13.76 -3.17 H2 + H2(g) -10.80 -13.97 -3.17 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 - O2(g) -47.99 -51.13 -3.14 O2 + O2(g) -47.55 -50.69 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6121,17 +6732,17 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 ----------------------------Description of solution---------------------------- pH = 3.191 Charge balance - pe = 1.945 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 374 - Density (g/cm³) = 0.98568 + pe = 2.141 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 391 + Density (g/cm3) = 0.98568 Volume (L) = 1.05312 - Viscosity (mPa s) = 0.38880 + Viscosity (mPa s) = 0.38013 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.648e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.833e-01 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 95.56 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -6142,32 +6753,32 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.648e-04 6.445e-04 -3.177 -3.191 -0.013 0.00 OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77 H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 -C(-4) 9.441e-24 - CH4 9.441e-24 9.442e-24 -23.025 -23.025 0.000 39.06 +C(-4) 2.526e-25 + CH4 2.526e-25 2.526e-25 -24.598 -24.598 0.000 39.06 C(4) 8.833e-01 CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90 (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 HCO3- 6.648e-04 6.439e-04 -3.177 -3.191 -0.014 25.60 CO3-2 9.379e-11 8.258e-11 -10.028 -10.083 -0.055 -3.99 -H(0) 4.508e-14 - H2 2.254e-14 2.254e-14 -13.647 -13.647 0.000 28.53 +H(0) 1.823e-14 + H2 9.115e-15 9.116e-15 -14.040 -14.040 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.356 -51.356 0.000 32.72 + O2 0.000e+00 0.000e+00 -50.570 -50.570 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 96 atm) - CH4(g) -19.96 -23.02 -3.07 CH4 + CH4(g) -21.53 -24.60 -3.07 CH4 CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 - H2(g) -10.47 -13.65 -3.17 H2 + H2(g) -10.87 -14.04 -3.17 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 - O2(g) -48.21 -51.36 -3.15 O2 + O2(g) -47.42 -50.57 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6216,17 +6827,17 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance - pe = 1.879 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 384 - Density (g/cm³) = 0.98654 + pe = 2.127 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 402 + Density (g/cm3) = 0.98654 Volume (L) = 1.05442 - Viscosity (mPa s) = 0.38959 + Viscosity (mPa s) = 0.38042 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.867e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.370e-01 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 106.37 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -6237,32 +6848,32 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.867e-04 6.655e-04 -3.163 -3.177 -0.014 0.00 OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 -C(-4) 4.230e-23 - CH4 4.230e-23 4.231e-23 -22.374 -22.374 0.000 39.06 +C(-4) 4.446e-25 + CH4 4.446e-25 4.446e-25 -24.352 -24.352 0.000 39.06 C(4) 9.370e-01 CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88 (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 HCO3- 6.867e-04 6.649e-04 -3.163 -3.177 -0.014 25.65 CO3-2 9.501e-11 8.349e-11 -10.022 -10.078 -0.056 -3.88 -H(0) 6.421e-14 - H2 3.211e-14 3.211e-14 -13.493 -13.493 0.000 28.53 +H(0) 2.056e-14 + H2 1.028e-14 1.028e-14 -13.988 -13.988 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.673 -51.673 0.000 32.69 + O2 0.000e+00 0.000e+00 -50.684 -50.683 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 106 atm) - CH4(g) -19.30 -22.37 -3.08 CH4 + CH4(g) -21.28 -24.35 -3.08 CH4 CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 - H2(g) -10.31 -13.49 -3.18 H2 + H2(g) -10.81 -13.99 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 - O2(g) -48.52 -51.67 -3.15 O2 + O2(g) -47.53 -50.68 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6311,17 +6922,17 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance - pe = 1.968 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 392 - Density (g/cm³) = 0.98730 + pe = 2.251 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 411 + Density (g/cm3) = 0.98730 Volume (L) = 1.05534 - Viscosity (mPa s) = 0.39026 + Viscosity (mPa s) = 0.38069 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.045e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.802e-01 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 116.43 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -6332,32 +6943,32 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.045e-04 6.825e-04 -3.152 -3.166 -0.014 0.00 OH- 3.360e-10 3.251e-10 -9.474 -9.488 -0.014 -4.84 H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 -C(-4) 1.039e-23 - CH4 1.039e-23 1.039e-23 -22.983 -22.983 0.000 39.06 +C(-4) 5.673e-26 + CH4 5.673e-26 5.674e-26 -25.246 -25.246 0.000 39.06 C(4) 9.802e-01 CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 HCO3- 7.045e-04 6.819e-04 -3.152 -3.166 -0.014 25.70 CO3-2 9.612e-11 8.434e-11 -10.017 -10.074 -0.057 -3.78 -H(0) 4.444e-14 - H2 2.222e-14 2.222e-14 -13.653 -13.653 0.000 28.52 +H(0) 1.208e-14 + H2 6.040e-15 6.041e-15 -14.219 -14.219 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.362 -51.362 0.000 32.67 + O2 0.000e+00 0.000e+00 -50.230 -50.230 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 116 atm) - CH4(g) -19.90 -22.98 -3.08 CH4 + CH4(g) -22.16 -25.25 -3.08 CH4 CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 - H2(g) -10.47 -13.65 -3.18 H2 + H2(g) -11.04 -14.22 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 - O2(g) -48.21 -51.36 -3.16 O2 + O2(g) -47.07 -50.23 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6406,53 +7017,53 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 ----------------------------Description of solution---------------------------- pH = 3.157 Charge balance - pe = 2.153 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 398 - Density (g/cm³) = 0.98799 + pe = 11.237 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 419 + Density (g/cm3) = 0.98799 Volume (L) = 1.05600 - Viscosity (mPa s) = 0.39085 + Viscosity (mPa s) = 0.38095 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.197e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.016e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 126.11 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 32 Total H = 1.108629e+02 Total O = 5.746111e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.197e-04 6.970e-04 -3.143 -3.157 -0.014 0.00 OH- 3.316e-10 3.207e-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) 4.141e-25 - CH4 4.141e-25 4.141e-25 -24.383 -24.383 0.000 39.06 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.049 -97.049 0.000 39.06 C(4) 1.016e+00 CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85 (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 HCO3- 7.197e-04 6.963e-04 -3.143 -3.157 -0.014 25.74 CO3-2 9.718e-11 8.517e-11 -10.012 -10.070 -0.057 -3.68 -H(0) 1.956e-14 - H2 9.781e-15 9.783e-15 -14.010 -14.010 0.000 28.52 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.64 +H(0) 1.333e-32 + H2 6.667e-33 6.669e-33 -32.176 -32.176 0.000 28.52 +O(0) 9.477e-15 + O2 4.739e-15 4.739e-15 -14.324 -14.324 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 126 atm) - CH4(g) -21.30 -24.38 -3.09 CH4 + CH4(g) -93.96 -97.05 -3.09 CH4 CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 - H2(g) -10.82 -14.01 -3.19 H2 + H2(g) -28.99 -32.18 -3.19 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 - O2(g) -47.50 -50.66 -3.16 O2 + O2(g) -11.16 -14.32 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6501,17 +7112,17 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 ----------------------------Description of solution---------------------------- pH = 3.149 Charge balance - pe = 2.246 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 405 - Density (g/cm³) = 0.98864 + pe = 11.175 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 426 + Density (g/cm3) = 0.98864 Volume (L) = 1.05647 - Viscosity (mPa s) = 0.39141 + Viscosity (mPa s) = 0.38121 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.333e-04 Mass of water (kg) = 9.984e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.048e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 135.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -6522,32 +7133,32 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.333e-04 7.100e-04 -3.135 -3.149 -0.014 0.00 OH- 3.281e-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) 8.872e-26 - CH4 8.872e-26 8.874e-26 -25.052 -25.052 0.000 39.06 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.489 -96.489 0.000 39.06 C(4) 1.048e+00 CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83 (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 HCO3- 7.333e-04 7.093e-04 -3.135 -3.149 -0.014 25.78 CO3-2 9.824e-11 8.600e-11 -10.008 -10.065 -0.058 -3.59 -H(0) 1.313e-14 - H2 6.565e-15 6.566e-15 -14.183 -14.183 0.000 28.51 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.319 -50.319 0.000 32.62 +H(0) 1.816e-32 + H2 9.079e-33 9.080e-33 -32.042 -32.042 0.000 28.51 +O(0) 5.016e-15 + O2 2.508e-15 2.508e-15 -14.601 -14.601 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 136 atm) - CH4(g) -21.96 -25.05 -3.09 CH4 + CH4(g) -93.40 -96.49 -3.09 CH4 CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 - H2(g) -10.99 -14.18 -3.19 H2 + H2(g) -28.85 -32.04 -3.19 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 - O2(g) -47.15 -50.32 -3.16 O2 + O2(g) -11.44 -14.60 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6596,53 +7207,53 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 410 - Density (g/cm³) = 0.98930 + pe = 2.144 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 433 + Density (g/cm3) = 0.98930 Volume (L) = 1.05681 - Viscosity (mPa s) = 0.39196 + Viscosity (mPa s) = 0.38149 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.462e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.077e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 146.06 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 29 Total H = 1.108116e+02 Total O = 5.755578e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.462e-04 7.224e-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) 3.179e-24 - CH4 3.179e-24 3.180e-24 -23.498 -23.498 0.000 39.05 +C(-4) 6.783e-25 + CH4 6.783e-25 6.784e-25 -24.169 -24.168 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- 7.462e-04 7.216e-04 -3.127 -3.142 -0.015 25.82 CO3-2 9.935e-11 8.688e-11 -10.003 -10.061 -0.058 -3.49 -H(0) 3.171e-14 - H2 1.585e-14 1.586e-14 -13.800 -13.800 0.000 28.51 +H(0) 2.155e-14 + H2 1.077e-14 1.078e-14 -13.968 -13.968 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.093 -51.093 0.000 32.59 + O2 0.000e+00 0.000e+00 -50.758 -50.758 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 146 atm) - CH4(g) -20.40 -23.50 -3.10 CH4 + CH4(g) -21.07 -24.17 -3.10 CH4 CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 - H2(g) -10.60 -13.80 -3.20 H2 + H2(g) -10.77 -13.97 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 - O2(g) -47.92 -51.09 -3.17 O2 + O2(g) -47.59 -50.76 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6691,53 +7302,53 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 ----------------------------Description of solution---------------------------- pH = 3.134 Charge balance - pe = 1.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 416 - Density (g/cm³) = 0.98999 + pe = 11.244 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 440 + Density (g/cm3) = 0.98999 Volume (L) = 1.05704 - Viscosity (mPa s) = 0.39252 + Viscosity (mPa s) = 0.38179 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.592e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.105e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 157.24 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 37 Total H = 1.107827e+02 Total O = 5.759684e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.591e-04 7.347e-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) 2.777e-23 - CH4 2.777e-23 2.777e-23 -22.556 -22.556 0.000 39.05 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.909 -96.909 0.000 39.05 C(4) 1.105e+00 CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79 (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 HCO3- 7.592e-04 7.339e-04 -3.120 -3.134 -0.015 25.87 CO3-2 1.006e-10 8.786e-11 -9.998 -10.056 -0.059 -3.38 -H(0) 5.378e-14 - H2 2.689e-14 2.690e-14 -13.570 -13.570 0.000 28.50 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.562 -51.562 0.000 32.56 +H(0) 1.389e-32 + H2 6.943e-33 6.944e-33 -32.158 -32.158 0.000 28.50 +O(0) 8.229e-15 + O2 4.115e-15 4.115e-15 -14.386 -14.386 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 157 atm) - CH4(g) -19.45 -22.56 -3.11 CH4 + CH4(g) -93.80 -96.91 -3.11 CH4 CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 - H2(g) -10.37 -13.57 -3.20 H2 + H2(g) -28.96 -32.16 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 - O2(g) -48.39 -51.56 -3.18 O2 + O2(g) -11.21 -14.39 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6786,19 +7397,19 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 ----------------------------Description of solution---------------------------- pH = 3.126 Charge balance - pe = 1.990 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 422 - Density (g/cm³) = 0.99075 + pe = 11.176 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 447 + Density (g/cm3) = 0.99075 Volume (L) = 1.05719 - Viscosity (mPa s) = 0.39313 + Viscosity (mPa s) = 0.38213 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.726e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.133e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 169.89 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107517e+02 @@ -6807,32 +7418,32 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.726e-04 7.475e-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) 1.540e-23 - CH4 1.540e-23 1.540e-23 -22.812 -22.812 0.000 39.05 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.305 -96.305 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 1.019e-10 8.896e-11 -9.992 -10.051 -0.059 -3.26 -H(0) 4.576e-14 - H2 2.288e-14 2.288e-14 -13.641 -13.640 0.000 28.50 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.432 -51.432 0.000 32.53 +H(0) 1.938e-32 + H2 9.688e-33 9.690e-33 -32.014 -32.014 0.000 28.50 +O(0) 4.126e-15 + O2 2.063e-15 2.063e-15 -14.686 -14.685 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 170 atm) - CH4(g) -19.70 -22.81 -3.11 CH4 + CH4(g) -93.19 -96.31 -3.11 CH4 CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 - H2(g) -10.43 -13.64 -3.21 H2 + H2(g) -28.81 -32.01 -3.21 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 - O2(g) -48.25 -51.43 -3.18 O2 + O2(g) -11.50 -14.69 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6881,19 +7492,19 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 ----------------------------Description of solution---------------------------- pH = 3.118 Charge balance - pe = 2.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 429 - Density (g/cm³) = 0.99159 + pe = 11.226 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 454 + Density (g/cm3) = 0.99159 Volume (L) = 1.05726 - Viscosity (mPa s) = 0.39381 + Viscosity (mPa s) = 0.38252 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.871e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.162e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 184.57 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.107190e+02 @@ -6902,32 +7513,32 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.871e-04 7.614e-04 -3.104 -3.118 -0.014 0.00 OH- 3.184e-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) 1.984e-24 - CH4 1.984e-24 1.984e-24 -23.703 -23.702 0.000 39.05 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.635 -96.635 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- 7.871e-04 7.606e-04 -3.104 -3.119 -0.015 25.99 CO3-2 1.035e-10 9.026e-11 -9.985 -10.045 -0.060 -3.12 -H(0) 2.699e-14 - H2 1.350e-14 1.350e-14 -13.870 -13.870 0.000 28.49 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.986 -50.986 0.000 32.49 +H(0) 1.578e-32 + H2 7.890e-33 7.891e-33 -32.103 -32.103 0.000 28.49 +O(0) 6.050e-15 + O2 3.025e-15 3.026e-15 -14.519 -14.519 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 185 atm) - CH4(g) -20.58 -23.70 -3.12 CH4 + CH4(g) -93.51 -96.64 -3.12 CH4 CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533 - H2(g) -10.66 -13.87 -3.21 H2 + H2(g) -28.89 -32.10 -3.21 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200 - O2(g) -47.80 -50.99 -3.19 O2 + O2(g) -11.33 -14.52 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6976,19 +7587,19 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 ----------------------------Description of solution---------------------------- pH = 3.110 Charge balance - pe = 2.181 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 436 - Density (g/cm³) = 0.99256 + pe = 11.350 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 462 + Density (g/cm3) = 0.99256 Volume (L) = 1.05726 - Viscosity (mPa s) = 0.39457 + Viscosity (mPa s) = 0.38298 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.031e-04 Mass of water (kg) = 9.970e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.193e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 201.89 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.106846e+02 @@ -6997,32 +7608,32 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.031e-04 7.766e-04 -3.095 -3.110 -0.015 0.00 OH- 3.166e-10 3.056e-10 -9.499 -9.515 -0.015 -5.11 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 -C(-4) 6.179e-25 - CH4 6.179e-25 6.180e-25 -24.209 -24.209 0.000 39.04 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.563 -97.563 0.000 39.04 C(4) 1.193e+00 CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 (CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43 HCO3- 8.031e-04 7.758e-04 -3.095 -3.110 -0.015 26.06 CO3-2 1.054e-10 9.180e-11 -9.977 -10.037 -0.060 -2.95 -H(0) 1.982e-14 - H2 9.909e-15 9.911e-15 -14.004 -14.004 0.000 28.49 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.731 -50.731 0.000 32.45 +H(0) 9.091e-33 + H2 4.545e-33 4.546e-33 -32.342 -32.342 0.000 28.49 +O(0) 1.764e-14 + O2 8.820e-15 8.822e-15 -14.055 -14.054 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 202 atm) - CH4(g) -21.08 -24.21 -3.13 CH4 + CH4(g) -94.43 -97.56 -3.13 CH4 CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 - H2(g) -10.78 -14.00 -3.22 H2 + H2(g) -29.12 -32.34 -3.22 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 - O2(g) -47.53 -50.73 -3.20 O2 + O2(g) -10.86 -14.05 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7071,19 +7682,19 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 2.157 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 444 - Density (g/cm³) = 0.99369 + pe = 11.270 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 472 + Density (g/cm3) = 0.99369 Volume (L) = 1.05716 - Viscosity (mPa s) = 0.39545 + Viscosity (mPa s) = 0.38353 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.210e-04 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.226e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 222.54 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 52 Total H = 1.106489e+02 @@ -7092,32 +7703,32 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.210e-04 7.937e-04 -3.086 -3.100 -0.015 0.00 OH- 3.151e-10 3.041e-10 -9.502 -9.517 -0.015 -5.17 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 -C(-4) 1.149e-24 - CH4 1.149e-24 1.149e-24 -23.940 -23.940 0.000 39.04 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.850 -96.850 0.000 39.04 C(4) 1.226e+00 CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 HCO3- 8.210e-04 7.928e-04 -3.086 -3.101 -0.015 26.14 CO3-2 1.077e-10 9.367e-11 -9.968 -10.028 -0.061 -2.76 -H(0) 2.269e-14 - H2 1.134e-14 1.135e-14 -13.945 -13.945 0.000 28.48 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.866 -50.866 0.000 32.40 +H(0) 1.344e-32 + H2 6.718e-33 6.719e-33 -32.173 -32.173 0.000 28.48 +O(0) 7.768e-15 + O2 3.884e-15 3.885e-15 -14.411 -14.411 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 223 atm) - CH4(g) -20.80 -23.94 -3.14 CH4 + CH4(g) -93.71 -96.85 -3.14 CH4 CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 - H2(g) -10.72 -13.95 -3.23 H2 + H2(g) -28.94 -32.17 -3.23 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 - O2(g) -47.66 -50.87 -3.21 O2 + O2(g) -11.20 -14.41 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7166,53 +7777,53 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 ----------------------------Description of solution---------------------------- pH = 3.090 Charge balance - pe = 2.124 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 454 - Density (g/cm³) = 0.99500 + pe = 9.947 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 482 + Density (g/cm3) = 0.99500 Volume (L) = 1.05696 - Viscosity (mPa s) = 0.39647 + Viscosity (mPa s) = 0.38420 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.413e-04 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.261e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 247.32 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 60 + Iterations = 64 Total H = 1.106123e+02 Total O = 5.781815e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.413e-04 8.131e-04 -3.075 -3.090 -0.015 0.00 OH- 3.140e-10 3.030e-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) 2.508e-24 - CH4 2.508e-24 2.509e-24 -23.601 -23.601 0.000 39.03 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -86.179 -86.178 0.000 39.03 C(4) 1.261e+00 CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 HCO3- 8.413e-04 8.122e-04 -3.075 -3.090 -0.015 26.24 CO3-2 1.105e-10 9.594e-11 -9.957 -10.018 -0.061 -2.53 -H(0) 2.696e-14 - H2 1.348e-14 1.348e-14 -13.870 -13.870 0.000 28.47 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.036 -51.036 0.000 32.34 +H(0) 6.113e-30 + H2 3.057e-30 3.057e-30 -29.515 -29.515 0.000 28.47 +O(0) 3.582e-20 + O2 1.791e-20 1.791e-20 -19.747 -19.747 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 247 atm) - CH4(g) -20.44 -23.60 -3.16 CH4 + CH4(g) -83.02 -86.18 -3.16 CH4 CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 - H2(g) -10.63 -13.87 -3.24 H2 + H2(g) -26.28 -29.51 -3.24 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 - O2(g) -47.82 -51.04 -3.22 O2 + O2(g) -16.53 -19.75 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7261,19 +7872,19 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 ----------------------------Description of solution---------------------------- pH = 3.078 Charge balance - pe = 2.151 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 464 - Density (g/cm³) = 0.99654 + pe = 11.302 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 495 + Density (g/cm3) = 0.99654 Volume (L) = 1.05664 - Viscosity (mPa s) = 0.39765 + Viscosity (mPa s) = 0.38499 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.646e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.298e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 277.14 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 Total H = 1.105752e+02 @@ -7282,32 +7893,32 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.646e-04 8.353e-04 -3.063 -3.078 -0.015 0.00 OH- 3.134e-10 3.023e-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) 1.866e-24 - CH4 1.866e-24 1.866e-24 -23.729 -23.729 0.000 39.03 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.937 -96.937 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- 8.646e-04 8.343e-04 -3.063 -3.079 -0.015 26.36 CO3-2 1.139e-10 9.872e-11 -9.944 -10.006 -0.062 -2.26 -H(0) 2.439e-14 - H2 1.219e-14 1.220e-14 -13.914 -13.914 0.000 28.45 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.973 -50.973 0.000 32.27 +H(0) 1.216e-32 + H2 6.082e-33 6.084e-33 -32.216 -32.216 0.000 28.45 +O(0) 8.554e-15 + O2 4.277e-15 4.278e-15 -14.369 -14.369 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 277 atm) - CH4(g) -20.55 -23.73 -3.18 CH4 + CH4(g) -93.76 -96.94 -3.18 CH4 CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 - H2(g) -10.66 -13.91 -3.25 H2 + H2(g) -28.96 -32.22 -3.25 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 - O2(g) -47.74 -50.97 -3.23 O2 + O2(g) -11.14 -14.37 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7356,19 +7967,19 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 ----------------------------Description of solution---------------------------- pH = 3.065 Charge balance - pe = 2.230 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 477 - Density (g/cm³) = 0.99835 + pe = 11.366 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 509 + Density (g/cm3) = 0.99835 Volume (L) = 1.05616 - Viscosity (mPa s) = 0.39904 + Viscosity (mPa s) = 0.38595 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.914e-04 Mass of water (kg) = 9.957e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.339e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 313.08 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 76 Total H = 1.105382e+02 @@ -7377,32 +7988,32 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.914e-04 8.608e-04 -3.050 -3.065 -0.015 0.00 OH- 3.135e-10 3.022e-10 -9.504 -9.520 -0.016 -5.43 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 -C(-4) 5.452e-25 - CH4 5.452e-25 5.453e-25 -24.263 -24.263 0.000 39.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.349 -97.349 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- 8.914e-04 8.598e-04 -3.050 -3.066 -0.016 26.50 CO3-2 1.180e-10 1.021e-10 -9.928 -9.991 -0.063 -1.94 -H(0) 1.739e-14 - H2 8.695e-15 8.697e-15 -14.061 -14.061 0.000 28.44 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.708 -50.708 0.000 32.18 +H(0) 9.308e-33 + H2 4.654e-33 4.655e-33 -32.332 -32.332 0.000 28.44 +O(0) 1.367e-14 + O2 6.833e-15 6.834e-15 -14.165 -14.165 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 313 atm) - CH4(g) -21.07 -24.26 -3.20 CH4 + CH4(g) -94.15 -97.35 -3.20 CH4 CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 - H2(g) -10.79 -14.06 -3.27 H2 + H2(g) -29.06 -32.33 -3.27 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 - O2(g) -47.46 -50.71 -3.25 O2 + O2(g) -10.91 -14.17 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7451,66 +8062,59 @@ H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 ----------------------------Description of solution---------------------------- pH = 3.050 Charge balance - pe = 2.295 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 491 - Density (g/cm³) = 1.00048 + pe = 11.467 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 525 + Density (g/cm3) = 1.00048 Volume (L) = 1.05549 - Viscosity (mPa s) = 0.40068 + Viscosity (mPa s) = 0.38711 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.224e-04 Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.383e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 356.38 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 86 + Iterations = 85 Total H = 1.105018e+02 Total O = 5.800454e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.224e-04 8.903e-04 -3.035 -3.050 -0.015 0.00 OH- 3.144e-10 3.029e-10 -9.502 -9.519 -0.016 -5.54 H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 -C(-4) 2.089e-25 - CH4 2.089e-25 2.090e-25 -24.680 -24.680 0.000 39.01 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -98.051 -98.051 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- 9.224e-04 8.892e-04 -3.035 -3.051 -0.016 26.67 CO3-2 1.231e-10 1.064e-10 -9.910 -9.973 -0.064 -1.57 -H(0) 1.320e-14 - H2 6.602e-15 6.603e-15 -14.180 -14.180 0.000 28.42 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.504 -50.504 0.000 32.08 +H(0) 5.997e-33 + H2 2.998e-33 2.999e-33 -32.523 -32.523 0.000 28.42 +O(0) 3.038e-14 + O2 1.519e-14 1.519e-14 -13.818 -13.818 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 356 atm) - CH4(g) -21.46 -24.68 -3.22 CH4 + CH4(g) -94.83 -98.05 -3.22 CH4 CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 - H2(g) -10.89 -14.18 -3.29 H2 + H2(g) -29.24 -32.52 -3.29 H2 H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 - O2(g) -47.23 -50.50 -3.27 O2 + O2(g) -10.55 -13.82 -3.27 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 3. @@ -7553,53 +8157,53 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 ----------------------------Description of solution---------------------------- pH = 3.034 Charge balance - pe = 12.341 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 508 - Density (g/cm³) = 1.00298 + pe = 11.488 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 544 + Density (g/cm3) = 1.00298 Volume (L) = 1.05459 - Viscosity (mPa s) = 0.40260 + Viscosity (mPa s) = 0.38850 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.585e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.431e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 408.56 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 122 (223 overall) + Iterations = 96 Total H = 1.104668e+02 Total O = 5.808036e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.585e-04 9.247e-04 -3.018 -3.034 -0.016 0.00 OH- 3.166e-10 3.048e-10 -9.500 -9.516 -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 -104.932 -104.932 0.000 39.00 + CH4 0.000e+00 0.000e+00 -98.108 -98.108 0.000 39.00 C(4) 1.431e+00 CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 HCO3- 9.585e-04 9.235e-04 -3.018 -3.035 -0.016 26.86 CO3-2 1.295e-10 1.116e-10 -9.888 -9.952 -0.065 -1.13 -H(0) 1.096e-34 - H2 5.478e-35 5.479e-35 -34.261 -34.261 0.000 28.40 -O(0) 8.268e-11 - O2 4.134e-11 4.135e-11 -10.384 -10.384 0.000 31.97 +H(0) 5.566e-33 + H2 2.783e-33 2.784e-33 -32.555 -32.555 0.000 28.40 +O(0) 3.202e-14 + O2 1.601e-14 1.602e-14 -13.796 -13.795 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 409 atm) - CH4(g) -101.68 -104.93 -3.25 CH4 + CH4(g) -94.85 -98.11 -3.25 CH4 CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385 - H2(g) -30.95 -34.26 -3.31 H2 + H2(g) -29.25 -32.56 -3.31 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 - O2(g) -7.09 -10.38 -3.30 O2 + O2(g) -10.50 -13.80 -3.30 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7655,53 +8259,53 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 ----------------------------Description of solution---------------------------- pH = 3.016 Charge balance - pe = 12.359 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 527 - Density (g/cm³) = 1.00591 + pe = 12.726 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 567 + Density (g/cm3) = 1.00591 Volume (L) = 1.05341 - Viscosity (mPa s) = 0.40487 + Viscosity (mPa s) = 0.39018 Activity of water = 0.977 Ionic strength (mol/kgw) = 1.001e-03 Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.481e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 471.44 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 37 (138 overall) Total H = 1.104339e+02 Total O = 5.816398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.001e-03 9.647e-04 -3.000 -3.016 -0.016 0.00 OH- 3.203e-10 3.082e-10 -9.494 -9.511 -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 -104.948 -104.948 0.000 38.98 + CH4 0.000e+00 0.000e+00 -107.886 -107.886 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- 1.001e-03 9.634e-04 -3.000 -3.016 -0.016 27.09 CO3-2 1.374e-10 1.181e-10 -9.862 -9.928 -0.066 -0.62 -H(0) 1.034e-34 - H2 5.169e-35 5.170e-35 -34.287 -34.286 0.000 28.38 -O(0) 8.270e-11 - O2 4.135e-11 4.136e-11 -10.384 -10.383 0.000 31.83 +H(0) 1.905e-35 + H2 9.523e-36 9.525e-36 -35.021 -35.021 0.000 28.38 +O(0) 2.437e-09 + O2 1.218e-09 1.219e-09 -8.914 -8.914 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 + CH4(g) -104.59 -107.89 -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 + H2(g) -31.69 -35.02 -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 + O2(g) -5.59 -8.91 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7757,53 +8361,53 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 ----------------------------Description of solution---------------------------- pH = 2.995 Charge balance - pe = 12.378 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 550 - Density (g/cm³) = 1.00936 + pe = 12.745 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 593 + Density (g/cm3) = 1.00936 Volume (L) = 1.05188 - Viscosity (mPa s) = 0.40755 + Viscosity (mPa s) = 0.39221 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.050e-03 Mass of water (kg) = 9.945e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.535e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 547.25 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 35 (136 overall) Total H = 1.104039e+02 Total O = 5.825586e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 0.00 OH- 3.262e-10 3.137e-10 -9.486 -9.504 -0.017 -6.01 H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.969 -104.969 0.000 38.96 + CH4 0.000e+00 0.000e+00 -107.907 -107.907 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- 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 27.35 CO3-2 1.474e-10 1.263e-10 -9.832 -9.899 -0.067 -0.02 -H(0) 9.645e-35 - H2 4.822e-35 4.824e-35 -34.317 -34.317 0.000 28.36 -O(0) 8.270e-11 - O2 4.135e-11 4.136e-11 -10.383 -10.383 0.000 31.68 +H(0) 1.777e-35 + H2 8.883e-36 8.886e-36 -35.051 -35.051 0.000 28.36 +O(0) 2.437e-09 + O2 1.219e-09 1.219e-09 -8.914 -8.914 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 + CH4(g) -104.57 -107.91 -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 + H2(g) -31.68 -35.05 -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 + O2(g) -5.55 -8.91 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7859,19 +8463,19 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 ----------------------------Description of solution---------------------------- pH = 2.972 Charge balance - pe = 12.400 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 577 - Density (g/cm³) = 1.01339 + pe = 12.767 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 624 + Density (g/cm3) = 1.01339 Volume (L) = 1.04992 - Viscosity (mPa s) = 0.41074 + Viscosity (mPa s) = 0.39467 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.108e-03 Mass of water (kg) = 9.943e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.593e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 638.75 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103780e+02 @@ -7880,32 +8484,32 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.108e-03 1.067e-03 -2.955 -2.972 -0.016 0.00 OH- 3.351e-10 3.220e-10 -9.475 -9.492 -0.017 -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 -104.996 -104.996 0.000 38.94 + CH4 0.000e+00 0.000e+00 -107.935 -107.935 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- 1.108e-03 1.065e-03 -2.955 -2.973 -0.017 27.65 CO3-2 1.600e-10 1.367e-10 -9.796 -9.864 -0.068 0.66 -H(0) 8.872e-35 - H2 4.436e-35 4.437e-35 -34.353 -34.353 0.000 28.33 -O(0) 8.272e-11 - O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.50 +H(0) 1.634e-35 + H2 8.171e-36 8.174e-36 -35.088 -35.088 0.000 28.33 +O(0) 2.438e-09 + O2 1.219e-09 1.219e-09 -8.914 -8.914 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 + CH4(g) -104.54 -107.93 -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 + H2(g) -31.68 -35.09 -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 + O2(g) -5.51 -8.91 -3.40 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7961,53 +8565,53 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 ----------------------------Description of solution---------------------------- pH = 2.946 Charge balance - pe = 12.424 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 609 - Density (g/cm³) = 1.01812 + pe = 12.791 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 660 + Density (g/cm3) = 1.01812 Volume (L) = 1.04745 - Viscosity (mPa s) = 0.41455 + Viscosity (mPa s) = 0.39767 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.177e-03 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.653e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 749.41 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 (134 overall) + Iterations = 36 (137 overall) Total H = 1.103572e+02 Total O = 5.846543e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.177e-03 1.132e-03 -2.929 -2.946 -0.017 0.00 OH- 3.482e-10 3.342e-10 -9.458 -9.476 -0.018 -6.45 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 -105.032 -105.032 0.000 38.91 + CH4 0.000e+00 0.000e+00 -107.971 -107.971 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- 1.177e-03 1.131e-03 -2.929 -2.947 -0.017 27.99 CO3-2 1.762e-10 1.500e-10 -9.754 -9.824 -0.070 1.44 -H(0) 8.024e-35 - H2 4.012e-35 4.013e-35 -34.397 -34.397 0.000 28.29 -O(0) 8.272e-11 - O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.30 +H(0) 1.478e-35 + H2 7.390e-36 7.392e-36 -35.131 -35.131 0.000 28.29 +O(0) 2.438e-09 + O2 1.219e-09 1.219e-09 -8.914 -8.914 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 + CH4(g) -104.51 -107.97 -3.46 CH4 CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363 - H2(g) -30.94 -34.40 -3.45 H2 + H2(g) -31.68 -35.13 -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 + O2(g) -5.46 -8.91 -3.45 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8063,53 +8667,53 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 ----------------------------Description of solution---------------------------- pH = 2.917 Charge balance - pe = 12.450 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 646 - Density (g/cm³) = 1.02365 + pe = 12.818 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 704 + Density (g/cm3) = 1.02365 Volume (L) = 1.04435 - Viscosity (mPa s) = 0.41911 + Viscosity (mPa s) = 0.40132 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.259e-03 Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.716e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 883.67 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 34 (135 overall) Total H = 1.103426e+02 Total O = 5.858312e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 0.00 OH- 3.673e-10 3.521e-10 -9.435 -9.453 -0.018 -6.70 H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.078 -105.077 0.000 38.88 + CH4 0.000e+00 0.000e+00 -108.016 -108.016 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- 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 28.38 CO3-2 1.974e-10 1.673e-10 -9.705 -9.776 -0.072 2.33 -H(0) 7.106e-35 - H2 3.553e-35 3.554e-35 -34.449 -34.449 0.000 28.26 -O(0) 8.273e-11 - O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 31.07 +H(0) 1.309e-35 + H2 6.545e-36 6.546e-36 -35.184 -35.184 0.000 28.26 +O(0) 2.439e-09 + O2 1.219e-09 1.220e-09 -8.914 -8.914 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 + CH4(g) -104.48 -108.02 -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 + H2(g) -31.67 -35.18 -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 + O2(g) -5.40 -8.91 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8165,53 +8769,53 @@ H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 ----------------------------Description of solution---------------------------- pH = 2.885 Charge balance - pe = 12.480 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 692 - Density (g/cm³) = 1.03011 + pe = 12.847 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75oC) = 756 + Density (g/cm3) = 1.03011 Volume (L) = 1.04050 - Viscosity (mPa s) = 0.42463 + Viscosity (mPa s) = 0.40581 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.357e-03 Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.781e+00 - Temperature (°C) = 75.00 + Temperature (oC) = 75.00 Pressure (atm) = 1047.32 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 (135 overall) + Iterations = 37 (138 overall) Total H = 1.103356e+02 Total O = 5.870889e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.357e-03 1.303e-03 -2.867 -2.885 -0.018 0.00 OH- 3.950e-10 3.783e-10 -9.403 -9.422 -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 -105.136 -105.136 0.000 38.84 + CH4 0.000e+00 0.000e+00 -108.075 -108.075 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- 1.357e-03 1.301e-03 -2.867 -2.886 -0.018 28.83 CO3-2 2.254e-10 1.903e-10 -9.647 -9.721 -0.074 3.34 -H(0) 6.132e-35 - H2 3.066e-35 3.067e-35 -34.513 -34.513 0.000 28.21 -O(0) 8.274e-11 - O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 30.82 +H(0) 1.130e-35 + H2 5.648e-36 5.649e-36 -35.248 -35.248 0.000 28.21 +O(0) 2.439e-09 + O2 1.219e-09 1.220e-09 -8.914 -8.914 0.000 30.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1047 atm) - CH4(g) -101.50 -105.14 -3.63 CH4 + CH4(g) -104.44 -108.07 -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 + H2(g) -31.67 -35.25 -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 + O2(g) -5.33 -8.91 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8226,11 +8830,13 @@ Reading input data for simulation 4. USE solution 1 USE gas_phase 1 - USE reaction 1 + REACTION + CO2 1 + 0 28*1 REACTION_TEMPERATURE 4 100 USER_GRAPH 2 - -headings 100C + -active true END ----------------------------------------- Beginning of batch-reaction calculations. @@ -8283,15 +8889,15 @@ H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 pH = 6.120 Charge balance pe = 6.720 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 0 - Density (g/cm³) = 0.95835 + Specific Conductance (uS/cm, 100oC) = 0 + Density (g/cm3) = 0.95835 Volume (L) = 1.04285 Viscosity (mPa s) = 0.28158 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.610e-07 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 1.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 @@ -8302,7 +8908,7 @@ H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + 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 @@ -8367,17 +8973,17 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 ----------------------------Description of solution---------------------------- pH = 3.544 Charge balance - pe = 9.305 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 203 - Density (g/cm³) = 0.96086 + pe = 9.299 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 206 + Density (g/cm3) = 0.96086 Volume (L) = 1.05014 - Viscosity (mPa s) = 0.28374 + Viscosity (mPa s) = 0.28228 Activity of water = 0.996 Ionic strength (mol/kgw) = 2.920e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.218e-01 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 23.39 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -8388,32 +8994,32 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.920e-04 2.855e-04 -3.535 -3.544 -0.010 0.00 OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.982 -87.982 0.000 41.03 + CH4 0.000e+00 0.000e+00 -87.930 -87.930 0.000 41.03 C(4) 2.218e-01 CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 23.81 CO3-2 7.845e-11 7.159e-11 -10.105 -10.145 -0.040 -8.64 -H(0) 1.525e-29 - H2 7.627e-30 7.628e-30 -29.118 -29.118 0.000 28.56 -O(0) 2.989e-15 - O2 1.494e-15 1.494e-15 -14.826 -14.826 0.000 33.82 +H(0) 1.572e-29 + H2 7.860e-30 7.860e-30 -29.105 -29.105 0.000 28.56 +O(0) 2.815e-15 + O2 1.407e-15 1.407e-15 -14.852 -14.852 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 23 atm) - CH4(g) -84.96 -87.98 -3.02 CH4 + CH4(g) -84.91 -87.93 -3.02 CH4 CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 - H2(g) -26.01 -29.12 -3.11 H2 + H2(g) -25.99 -29.10 -3.11 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 - O2(g) -11.70 -14.83 -3.13 O2 + O2(g) -11.73 -14.85 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8462,17 +9068,17 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 ----------------------------Description of solution---------------------------- pH = 3.416 Charge balance - pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 269 - Density (g/cm³) = 0.96303 + pe = 2.087 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 273 + Density (g/cm3) = 0.96303 Volume (L) = 1.05598 - Viscosity (mPa s) = 0.28529 + Viscosity (mPa s) = 0.28288 Activity of water = 0.993 Ionic strength (mol/kgw) = 3.941e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.049e-01 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 44.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -8483,32 +9089,32 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.941e-04 3.841e-04 -3.404 -3.416 -0.011 0.00 OH- 1.589e-09 1.547e-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) 1.776e-29 - CH4 1.776e-29 1.776e-29 -28.751 -28.751 0.000 41.01 +C(-4) 1.085e-29 + CH4 1.085e-29 1.085e-29 -28.965 -28.965 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- 3.941e-04 3.838e-04 -3.404 -3.416 -0.011 23.93 CO3-2 8.130e-11 7.316e-11 -10.090 -10.136 -0.046 -8.35 -H(0) 8.372e-15 - H2 4.186e-15 4.186e-15 -14.378 -14.378 0.000 28.55 +H(0) 7.401e-15 + H2 3.701e-15 3.701e-15 -14.432 -14.432 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.323 -44.323 0.000 33.76 + O2 0.000e+00 0.000e+00 -44.216 -44.216 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 44 atm) - CH4(g) -25.72 -28.75 -3.03 CH4 + CH4(g) -25.94 -28.96 -3.03 CH4 CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 - H2(g) -11.26 -14.38 -3.12 H2 + H2(g) -11.31 -14.43 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 - O2(g) -41.19 -44.32 -3.14 O2 + O2(g) -41.08 -44.22 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8557,53 +9163,53 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 ----------------------------Description of solution---------------------------- pH = 3.348 Charge balance - pe = 9.623 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 310 - Density (g/cm³) = 0.96489 + pe = 1.983 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 316 + Density (g/cm3) = 0.96489 Volume (L) = 1.06054 - Viscosity (mPa s) = 0.28658 + Viscosity (mPa s) = 0.28342 Activity of water = 0.991 Ionic strength (mol/kgw) = 4.610e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 5.538e-01 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 63.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 28 Total H = 1.108965e+02 Total O = 5.655464e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.610e-04 4.484e-04 -3.336 -3.348 -0.012 0.00 OH- 1.382e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.598 -88.598 0.000 40.98 +C(-4) 3.334e-28 + CH4 3.334e-28 3.335e-28 -27.477 -27.477 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- 4.610e-04 4.481e-04 -3.336 -3.349 -0.012 24.05 CO3-2 8.360e-11 7.462e-11 -10.078 -10.127 -0.049 -8.10 -H(0) 8.388e-30 - H2 4.194e-30 4.195e-30 -29.377 -29.377 0.000 28.54 -O(0) 9.122e-15 - O2 4.561e-15 4.562e-15 -14.341 -14.341 0.000 33.69 +H(0) 1.600e-14 + H2 7.998e-15 7.999e-15 -14.097 -14.097 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.902 -44.902 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 63 atm) - CH4(g) -85.56 -88.60 -3.04 CH4 + CH4(g) -24.44 -27.48 -3.04 CH4 CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 - H2(g) -26.25 -29.38 -3.13 H2 + H2(g) -10.97 -14.10 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 - O2(g) -11.20 -14.34 -3.14 O2 + O2(g) -41.76 -44.90 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8652,17 +9258,17 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 ----------------------------Description of solution---------------------------- pH = 3.306 Charge balance - pe = 9.528 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 338 - Density (g/cm³) = 0.96649 + pe = 1.912 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 346 + Density (g/cm3) = 0.96649 Volume (L) = 1.06404 - Viscosity (mPa s) = 0.28766 + Viscosity (mPa s) = 0.28391 Activity of water = 0.989 Ionic strength (mol/kgw) = 5.093e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 6.740e-01 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 81.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -8673,32 +9279,32 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.093e-04 4.948e-04 -3.293 -3.306 -0.013 0.00 OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27 H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.422 -87.422 0.000 40.96 +C(-4) 3.161e-27 + CH4 3.161e-27 3.162e-27 -26.500 -26.500 0.000 40.96 C(4) 6.740e-01 CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66 (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 HCO3- 5.093e-04 4.944e-04 -3.293 -3.306 -0.013 24.15 CO3-2 8.560e-11 7.599e-11 -10.068 -10.119 -0.052 -7.87 -H(0) 1.560e-29 - H2 7.802e-30 7.803e-30 -29.108 -29.108 0.000 28.53 -O(0) 2.547e-15 - O2 1.274e-15 1.274e-15 -14.895 -14.895 0.000 33.64 +H(0) 2.652e-14 + H2 1.326e-14 1.326e-14 -13.877 -13.877 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.356 -45.356 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 81 atm) - CH4(g) -84.37 -87.42 -3.05 CH4 + CH4(g) -23.45 -26.50 -3.05 CH4 CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 - H2(g) -25.97 -29.11 -3.13 H2 + H2(g) -10.74 -13.88 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 - O2(g) -11.74 -14.89 -3.15 O2 + O2(g) -42.20 -45.36 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8747,53 +9353,53 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 ----------------------------Description of solution---------------------------- pH = 3.276 Charge balance - pe = 2.016 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 359 - Density (g/cm³) = 0.96788 + pe = 1.959 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 369 + Density (g/cm3) = 0.96788 Volume (L) = 1.06668 - Viscosity (mPa s) = 0.28859 + Viscosity (mPa s) = 0.28436 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.462e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 7.714e-01 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 97.41 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 25 Total H = 1.108478e+02 Total O = 5.696443e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.462e-04 5.301e-04 -3.263 -3.276 -0.013 0.00 OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 -C(-4) 8.959e-28 - CH4 8.959e-28 8.960e-28 -27.048 -27.048 0.000 40.94 +C(-4) 2.595e-27 + CH4 2.595e-27 2.595e-27 -26.586 -26.586 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- 5.462e-04 5.296e-04 -3.263 -3.276 -0.013 24.24 CO3-2 8.739e-11 7.727e-11 -10.059 -10.112 -0.053 -7.66 -H(0) 1.857e-14 - H2 9.286e-15 9.287e-15 -14.032 -14.032 0.000 28.52 +H(0) 2.423e-14 + H2 1.211e-14 1.212e-14 -13.917 -13.917 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.060 -45.060 0.000 33.58 + O2 0.000e+00 0.000e+00 -45.291 -45.291 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 97 atm) - CH4(g) -23.99 -27.05 -3.06 CH4 + CH4(g) -23.53 -26.59 -3.06 CH4 CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 - H2(g) -10.89 -14.03 -3.14 H2 + H2(g) -10.78 -13.92 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 - O2(g) -41.90 -45.06 -3.16 O2 + O2(g) -42.13 -45.29 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8842,19 +9448,19 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 ----------------------------Description of solution---------------------------- pH = 3.253 Charge balance - pe = 1.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 375 - Density (g/cm³) = 0.96910 + pe = 1.882 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 386 + Density (g/cm3) = 0.96910 Volume (L) = 1.06867 - Viscosity (mPa s) = 0.28940 + Viscosity (mPa s) = 0.28479 Activity of water = 0.986 Ionic strength (mol/kgw) = 5.755e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.512e-01 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 112.79 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.108184e+02 @@ -8863,32 +9469,32 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.755e-04 5.581e-04 -3.240 -3.253 -0.013 0.00 OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40 H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 -C(-4) 5.827e-27 - CH4 5.827e-27 5.827e-27 -26.235 -26.235 0.000 40.93 +C(-4) 1.714e-26 + CH4 1.714e-26 1.714e-26 -25.766 -25.766 0.000 40.93 C(4) 8.512e-01 CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57 (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 HCO3- 5.755e-04 5.576e-04 -3.240 -3.254 -0.014 24.33 CO3-2 8.902e-11 7.849e-11 -10.050 -10.105 -0.055 -7.47 -H(0) 2.872e-14 - H2 1.436e-14 1.436e-14 -13.843 -13.843 0.000 28.52 +H(0) 3.762e-14 + H2 1.881e-14 1.881e-14 -13.726 -13.726 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.451 -45.451 0.000 33.54 + O2 0.000e+00 0.000e+00 -45.686 -45.686 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 113 atm) - CH4(g) -23.17 -26.23 -3.07 CH4 + CH4(g) -22.70 -25.77 -3.07 CH4 CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 - H2(g) -10.70 -13.84 -3.15 H2 + H2(g) -10.58 -13.73 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 - O2(g) -42.28 -45.45 -3.17 O2 + O2(g) -42.52 -45.69 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8937,19 +9543,19 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 1.889 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 388 - Density (g/cm³) = 0.97021 + pe = 1.906 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 400 + Density (g/cm3) = 0.97021 Volume (L) = 1.07015 - Viscosity (mPa s) = 0.29013 + Viscosity (mPa s) = 0.28519 Activity of water = 0.985 Ionic strength (mol/kgw) = 5.997e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.180e-01 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 127.46 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107856e+02 @@ -8958,32 +9564,32 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.997e-04 5.813e-04 -3.222 -3.236 -0.014 0.00 OH- 1.122e-09 1.086e-09 -8.950 -8.964 -0.014 -6.46 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 -C(-4) 2.189e-26 - CH4 2.189e-26 2.190e-26 -25.660 -25.660 0.000 40.91 +C(-4) 1.613e-26 + CH4 1.613e-26 1.613e-26 -25.792 -25.792 0.000 40.91 C(4) 9.180e-01 CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 HCO3- 5.997e-04 5.807e-04 -3.222 -3.236 -0.014 24.41 CO3-2 9.057e-11 7.966e-11 -10.043 -10.099 -0.056 -7.29 -H(0) 3.896e-14 - H2 1.948e-14 1.948e-14 -13.710 -13.710 0.000 28.51 +H(0) 3.609e-14 + H2 1.805e-14 1.805e-14 -13.744 -13.744 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.728 -45.728 0.000 33.49 + O2 0.000e+00 0.000e+00 -45.662 -45.662 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 127 atm) - CH4(g) -22.58 -25.66 -3.08 CH4 + CH4(g) -22.71 -25.79 -3.08 CH4 CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 - H2(g) -10.56 -13.71 -3.15 H2 + H2(g) -10.59 -13.74 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 - O2(g) -42.55 -45.73 -3.17 O2 + O2(g) -42.49 -45.66 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9032,19 +9638,19 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 ----------------------------Description of solution---------------------------- pH = 3.221 Charge balance - pe = 1.824 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 399 - Density (g/cm³) = 0.97124 + pe = 1.804 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 413 + Density (g/cm3) = 0.97124 Volume (L) = 1.07126 - Viscosity (mPa s) = 0.29080 + Viscosity (mPa s) = 0.28558 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.205e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.752e-01 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 141.77 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107494e+02 @@ -9053,32 +9659,32 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.205e-04 6.012e-04 -3.207 -3.221 -0.014 0.00 OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51 H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 -C(-4) 9.904e-26 - CH4 9.904e-26 9.905e-26 -25.004 -25.004 0.000 40.89 +C(-4) 1.425e-25 + CH4 1.425e-25 1.425e-25 -24.846 -24.846 0.000 40.89 C(4) 9.752e-01 CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49 (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 HCO3- 6.205e-04 6.006e-04 -3.207 -3.221 -0.014 24.49 CO3-2 9.206e-11 8.081e-11 -10.036 -10.093 -0.057 -7.11 -H(0) 5.556e-14 - H2 2.778e-14 2.778e-14 -13.556 -13.556 0.000 28.50 +H(0) 6.085e-14 + H2 3.042e-14 3.043e-14 -13.517 -13.517 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.048 -46.048 0.000 33.45 + O2 0.000e+00 0.000e+00 -46.127 -46.127 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 142 atm) - CH4(g) -21.92 -25.00 -3.09 CH4 + CH4(g) -21.76 -24.85 -3.09 CH4 CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 - H2(g) -10.40 -13.56 -3.16 H2 + H2(g) -10.36 -13.52 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 - O2(g) -42.87 -46.05 -3.18 O2 + O2(g) -42.95 -46.13 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9127,19 +9733,19 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 ----------------------------Description of solution---------------------------- pH = 3.208 Charge balance - pe = 1.845 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 409 - Density (g/cm³) = 0.97222 + pe = 1.838 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 423 + Density (g/cm3) = 0.97222 Volume (L) = 1.07208 - Viscosity (mPa s) = 0.29143 + Viscosity (mPa s) = 0.28597 Activity of water = 0.984 Ionic strength (mol/kgw) = 6.392e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.026e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 156.12 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107098e+02 @@ -9148,32 +9754,32 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.392e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57 H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 -C(-4) 8.725e-26 - CH4 8.725e-26 8.726e-26 -25.059 -25.059 0.000 40.88 +C(-4) 9.894e-26 + CH4 9.894e-26 9.895e-26 -25.005 -25.005 0.000 40.88 C(4) 1.026e+00 CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46 (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 HCO3- 6.392e-04 6.184e-04 -3.194 -3.209 -0.014 24.57 CO3-2 9.355e-11 8.197e-11 -10.029 -10.086 -0.057 -6.94 -H(0) 5.275e-14 - H2 2.637e-14 2.638e-14 -13.579 -13.579 0.000 28.50 +H(0) 5.443e-14 + H2 2.722e-14 2.722e-14 -13.565 -13.565 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.014 -46.014 0.000 33.40 + O2 0.000e+00 0.000e+00 -46.041 -46.041 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 156 atm) - CH4(g) -21.96 -25.06 -3.09 CH4 + CH4(g) -21.91 -25.00 -3.09 CH4 CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 - H2(g) -10.42 -13.58 -3.16 H2 + H2(g) -10.40 -13.57 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 - O2(g) -42.83 -46.01 -3.19 O2 + O2(g) -42.85 -46.04 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9222,17 +9828,17 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 ----------------------------Description of solution---------------------------- pH = 3.197 Charge balance - pe = 1.796 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 418 - Density (g/cm³) = 0.97320 + pe = 1.782 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 434 + Density (g/cm3) = 0.97320 Volume (L) = 1.07268 - Viscosity (mPa s) = 0.29207 + Viscosity (mPa s) = 0.28637 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.566e-04 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.072e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 170.91 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -9243,32 +9849,32 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00 OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 -C(-4) 2.742e-25 - CH4 2.742e-25 2.743e-25 -24.562 -24.562 0.000 40.86 +C(-4) 3.513e-25 + CH4 3.513e-25 3.514e-25 -24.454 -24.454 0.000 40.86 C(4) 1.072e+00 CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42 (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.65 CO3-2 9.508e-11 8.318e-11 -10.022 -10.080 -0.058 -6.76 -H(0) 6.891e-14 - H2 3.446e-14 3.446e-14 -13.463 -13.463 0.000 28.49 +H(0) 7.332e-14 + H2 3.666e-14 3.666e-14 -13.436 -13.436 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.258 -46.258 0.000 33.36 + O2 0.000e+00 0.000e+00 -46.312 -46.312 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 171 atm) - CH4(g) -21.46 -24.56 -3.10 CH4 + CH4(g) -21.35 -24.45 -3.10 CH4 CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 - H2(g) -10.29 -13.46 -3.17 H2 + H2(g) -10.27 -13.44 -3.17 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 - O2(g) -43.06 -46.26 -3.20 O2 + O2(g) -43.12 -46.31 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9317,19 +9923,19 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 ----------------------------Description of solution---------------------------- pH = 3.186 Charge balance - pe = 1.849 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 426 - Density (g/cm³) = 0.97420 + pe = 1.719 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 443 + Density (g/cm3) = 0.97420 Volume (L) = 1.07311 - Viscosity (mPa s) = 0.29271 + Viscosity (mPa s) = 0.28679 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.734e-04 Mass of water (kg) = 9.965e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.116e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 186.59 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.106214e+02 @@ -9338,32 +9944,32 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.734e-04 6.517e-04 -3.172 -3.186 -0.014 0.00 OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 -C(-4) 1.283e-25 - CH4 1.283e-25 1.283e-25 -24.892 -24.892 0.000 40.84 +C(-4) 1.403e-24 + CH4 1.403e-24 1.403e-24 -23.853 -23.853 0.000 40.84 C(4) 1.116e+00 CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38 (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 HCO3- 6.734e-04 6.511e-04 -3.172 -3.186 -0.015 24.73 CO3-2 9.670e-11 8.448e-11 -10.015 -10.073 -0.059 -6.58 -H(0) 5.594e-14 - H2 2.797e-14 2.798e-14 -13.553 -13.553 0.000 28.48 +H(0) 1.017e-13 + H2 5.087e-14 5.088e-14 -13.294 -13.293 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.089 -46.089 0.000 33.31 + O2 0.000e+00 0.000e+00 -46.609 -46.609 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 187 atm) - CH4(g) -21.78 -24.89 -3.11 CH4 + CH4(g) -20.74 -23.85 -3.11 CH4 CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 - H2(g) -10.38 -13.55 -3.18 H2 + H2(g) -10.12 -13.29 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 - O2(g) -42.89 -46.09 -3.20 O2 + O2(g) -43.41 -46.61 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9412,19 +10018,19 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 ----------------------------Description of solution---------------------------- pH = 3.175 Charge balance - pe = 1.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 435 - Density (g/cm³) = 0.97525 + pe = 1.721 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 453 + Density (g/cm3) = 0.97525 Volume (L) = 1.07339 - Viscosity (mPa s) = 0.29339 + Viscosity (mPa s) = 0.28725 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.903e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.158e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 203.65 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105729e+02 @@ -9433,32 +10039,32 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.903e-04 6.678e-04 -3.161 -3.175 -0.014 0.00 OH- 1.040e-09 1.005e-09 -8.983 -8.998 -0.015 -6.75 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 -C(-4) 2.155e-25 - CH4 2.155e-25 2.156e-25 -24.666 -24.666 0.000 40.82 +C(-4) 1.641e-24 + CH4 1.641e-24 1.642e-24 -23.785 -23.785 0.000 40.82 C(4) 1.158e+00 CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33 (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 HCO3- 6.903e-04 6.671e-04 -3.161 -3.176 -0.015 24.82 CO3-2 9.847e-11 8.590e-11 -10.007 -10.066 -0.059 -6.38 -H(0) 6.252e-14 - H2 3.126e-14 3.126e-14 -13.505 -13.505 0.000 28.48 +H(0) 1.038e-13 + H2 5.192e-14 5.193e-14 -13.285 -13.285 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.199 -46.199 0.000 33.26 + O2 0.000e+00 0.000e+00 -46.640 -46.640 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 204 atm) - CH4(g) -21.54 -24.67 -3.12 CH4 + CH4(g) -20.66 -23.78 -3.12 CH4 CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 - H2(g) -10.32 -13.50 -3.18 H2 + H2(g) -10.10 -13.28 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 - O2(g) -42.99 -46.20 -3.21 O2 + O2(g) -43.43 -46.64 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9507,17 +10113,17 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 ----------------------------Description of solution---------------------------- pH = 3.165 Charge balance - pe = 1.850 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 444 - Density (g/cm³) = 0.97639 + pe = 1.777 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 463 + Density (g/cm3) = 0.97639 Volume (L) = 1.07355 - Viscosity (mPa s) = 0.29411 + Viscosity (mPa s) = 0.28776 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.077e-04 Mass of water (kg) = 9.956e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.201e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 222.60 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -9528,32 +10134,32 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.077e-04 6.844e-04 -3.150 -3.165 -0.015 0.00 OH- 1.031e-09 9.955e-10 -8.987 -9.002 -0.015 -6.83 H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 -C(-4) 1.890e-25 - CH4 1.890e-25 1.890e-25 -24.724 -24.724 0.000 40.80 +C(-4) 7.229e-25 + CH4 7.229e-25 7.231e-25 -24.141 -24.141 0.000 40.80 C(4) 1.201e+00 CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28 (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 HCO3- 7.077e-04 6.837e-04 -3.150 -3.165 -0.015 24.92 CO3-2 1.004e-10 8.750e-11 -9.998 -10.058 -0.060 -6.16 -H(0) 5.932e-14 - H2 2.966e-14 2.967e-14 -13.528 -13.528 0.000 28.47 +H(0) 8.297e-14 + H2 4.148e-14 4.149e-14 -13.382 -13.382 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.168 -46.168 0.000 33.21 + O2 0.000e+00 0.000e+00 -46.459 -46.459 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 223 atm) - CH4(g) -21.59 -24.72 -3.13 CH4 + CH4(g) -21.01 -24.14 -3.13 CH4 CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 - H2(g) -10.34 -13.53 -3.19 H2 + H2(g) -10.19 -13.38 -3.19 H2 H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 - O2(g) -42.95 -46.17 -3.22 O2 + O2(g) -43.24 -46.46 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9602,19 +10208,19 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 ----------------------------Description of solution---------------------------- pH = 3.154 Charge balance - pe = 1.840 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 454 - Density (g/cm³) = 0.97763 + pe = 1.823 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 474 + Density (g/cm3) = 0.97763 Volume (L) = 1.07359 - Viscosity (mPa s) = 0.29491 + Viscosity (mPa s) = 0.28833 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.261e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.244e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 244.02 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.104690e+02 @@ -9623,32 +10229,32 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.261e-04 7.020e-04 -3.139 -3.154 -0.015 0.00 OH- 1.024e-09 9.879e-10 -8.990 -9.005 -0.015 -6.91 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 -C(-4) 2.769e-25 - CH4 2.769e-25 2.769e-25 -24.558 -24.558 0.000 40.78 +C(-4) 3.822e-25 + CH4 3.822e-25 3.823e-25 -24.418 -24.418 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- 7.261e-04 7.012e-04 -3.139 -3.154 -0.015 25.03 CO3-2 1.027e-10 8.933e-11 -9.988 -10.049 -0.061 -5.92 -H(0) 6.392e-14 - H2 3.196e-14 3.197e-14 -13.495 -13.495 0.000 28.46 +H(0) 6.929e-14 + H2 3.464e-14 3.465e-14 -13.460 -13.460 0.000 28.46 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.249 -46.249 0.000 33.15 + O2 0.000e+00 0.000e+00 -46.319 -46.319 0.000 33.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 244 atm) - CH4(g) -21.41 -24.56 -3.14 CH4 + CH4(g) -21.27 -24.42 -3.14 CH4 CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 - H2(g) -10.30 -13.50 -3.20 H2 + H2(g) -10.26 -13.46 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 - O2(g) -43.02 -46.25 -3.23 O2 + O2(g) -43.09 -46.32 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9697,19 +10303,19 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 1.755 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 464 - Density (g/cm³) = 0.97902 + pe = 1.967 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 485 + Density (g/cm3) = 0.97902 Volume (L) = 1.07352 - Viscosity (mPa s) = 0.29581 + Viscosity (mPa s) = 0.28899 Activity of water = 0.980 Ionic strength (mol/kgw) = 7.459e-04 Mass of water (kg) = 9.946e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.288e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 268.56 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 43 Total H = 1.104146e+02 @@ -9718,32 +10324,32 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.459e-04 7.209e-04 -3.127 -3.142 -0.015 0.00 OH- 1.018e-09 9.817e-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) 1.641e-24 - CH4 1.641e-24 1.641e-24 -23.785 -23.785 0.000 40.75 +C(-4) 3.312e-26 + CH4 3.312e-26 3.313e-26 -25.480 -25.480 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- 7.459e-04 7.201e-04 -3.127 -3.143 -0.015 25.15 CO3-2 1.053e-10 9.145e-11 -9.978 -10.039 -0.061 -5.65 -H(0) 9.751e-14 - H2 4.875e-14 4.876e-14 -13.312 -13.312 0.000 28.45 +H(0) 3.675e-14 + H2 1.838e-14 1.838e-14 -13.736 -13.736 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.635 -46.635 0.000 33.08 + O2 0.000e+00 0.000e+00 -45.787 -45.787 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 269 atm) - CH4(g) -20.63 -23.78 -3.16 CH4 + CH4(g) -22.32 -25.48 -3.16 CH4 CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 - H2(g) -10.10 -13.31 -3.21 H2 + H2(g) -10.53 -13.74 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 - O2(g) -43.39 -46.63 -3.24 O2 + O2(g) -42.55 -45.79 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9792,17 +10398,17 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 ----------------------------Description of solution---------------------------- pH = 3.130 Charge balance - pe = 1.795 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 475 - Density (g/cm³) = 0.98059 + pe = 2.175 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 497 + Density (g/cm3) = 0.98059 Volume (L) = 1.07333 - Viscosity (mPa s) = 0.29682 + Viscosity (mPa s) = 0.28974 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.676e-04 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.334e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 296.94 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -9813,32 +10419,32 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.676e-04 7.415e-04 -3.115 -3.130 -0.015 0.00 OH- 1.013e-09 9.773e-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) 9.754e-25 - CH4 9.754e-25 9.756e-25 -24.011 -24.011 0.000 40.72 +C(-4) 8.935e-28 + CH4 8.935e-28 8.936e-28 -27.049 -27.049 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- 7.676e-04 7.407e-04 -3.115 -3.130 -0.015 25.29 CO3-2 1.084e-10 9.394e-11 -9.965 -10.027 -0.062 -5.34 -H(0) 8.350e-14 - H2 4.175e-14 4.176e-14 -13.379 -13.379 0.000 28.44 +H(0) 1.453e-14 + H2 7.263e-15 7.265e-15 -14.139 -14.139 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.522 -46.522 0.000 33.00 + O2 0.000e+00 0.000e+00 -45.003 -45.003 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 297 atm) - CH4(g) -20.84 -24.01 -3.18 CH4 + CH4(g) -23.87 -27.05 -3.18 CH4 CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 - H2(g) -10.16 -13.38 -3.22 H2 + H2(g) -10.92 -14.14 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 - O2(g) -43.27 -46.52 -3.25 O2 + O2(g) -41.75 -45.00 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9887,19 +10493,19 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 ----------------------------Description of solution---------------------------- pH = 3.117 Charge balance - pe = 1.787 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 487 - Density (g/cm³) = 0.98238 + pe = 1.927 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 511 + Density (g/cm3) = 0.98238 Volume (L) = 1.07300 - Viscosity (mPa s) = 0.29797 + Viscosity (mPa s) = 0.29062 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.916e-04 Mass of water (kg) = 9.936e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.383e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 329.97 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 70 Total H = 1.103035e+02 @@ -9908,32 +10514,32 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.916e-04 7.644e-04 -3.101 -3.117 -0.015 0.00 OH- 1.011e-09 9.749e-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) 1.444e-24 - CH4 1.444e-24 1.444e-24 -23.840 -23.840 0.000 40.69 +C(-4) 1.094e-25 + CH4 1.094e-25 1.094e-25 -24.961 -24.961 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- 7.916e-04 7.635e-04 -3.101 -3.117 -0.016 25.46 CO3-2 1.120e-10 9.689e-11 -9.951 -10.014 -0.063 -4.98 -H(0) 8.958e-14 - H2 4.479e-14 4.480e-14 -13.349 -13.349 0.000 28.43 +H(0) 4.699e-14 + H2 2.350e-14 2.350e-14 -13.629 -13.629 0.000 28.43 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.608 -46.608 0.000 32.91 + O2 0.000e+00 0.000e+00 -46.048 -46.048 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 330 atm) - CH4(g) -20.65 -23.84 -3.19 CH4 + CH4(g) -21.77 -24.96 -3.19 CH4 CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 - H2(g) -10.12 -13.35 -3.23 H2 + H2(g) -10.40 -13.63 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 - O2(g) -43.34 -46.61 -3.27 O2 + O2(g) -42.78 -46.05 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9982,19 +10588,19 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance - pe = 1.799 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 501 - Density (g/cm³) = 0.98441 + pe = 1.903 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 526 + Density (g/cm3) = 0.98441 Volume (L) = 1.07253 - Viscosity (mPa s) = 0.29929 + Viscosity (mPa s) = 0.29164 Activity of water = 0.978 Ionic strength (mol/kgw) = 8.184e-04 Mass of water (kg) = 9.931e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.434e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 368.63 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 77 Total H = 1.102484e+02 @@ -10003,32 +10609,32 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.184e-04 7.899e-04 -3.087 -3.102 -0.015 0.00 OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.34 H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 -C(-4) 1.481e-24 - CH4 1.481e-24 1.481e-24 -23.830 -23.830 0.000 40.65 +C(-4) 2.173e-25 + CH4 2.173e-25 2.174e-25 -24.663 -24.663 0.000 40.65 C(4) 1.434e+00 CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92 (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 HCO3- 8.184e-04 7.890e-04 -3.087 -3.103 -0.016 25.64 CO3-2 1.163e-10 1.004e-10 -9.935 -9.998 -0.064 -4.58 -H(0) 8.736e-14 - H2 4.368e-14 4.369e-14 -13.360 -13.360 0.000 28.41 +H(0) 5.407e-14 + H2 2.704e-14 2.704e-14 -13.568 -13.568 0.000 28.41 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.615 -46.615 0.000 32.81 + O2 0.000e+00 0.000e+00 -46.199 -46.199 0.000 32.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 369 atm) - CH4(g) -20.61 -23.83 -3.22 CH4 + CH4(g) -21.45 -24.66 -3.22 CH4 CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 - H2(g) -10.11 -13.36 -3.25 H2 + H2(g) -10.32 -13.57 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 - O2(g) -43.33 -46.62 -3.29 O2 + O2(g) -42.91 -46.20 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10077,19 +10683,19 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 ----------------------------Description of solution---------------------------- pH = 3.087 Charge balance - pe = 1.822 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 517 - Density (g/cm³) = 0.98675 + pe = 1.844 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 544 + Density (g/cm3) = 0.98675 Volume (L) = 1.07187 - Viscosity (mPa s) = 0.30082 + Viscosity (mPa s) = 0.29284 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.487e-04 Mass of water (kg) = 9.926e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.489e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 414.00 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 85 Total H = 1.101946e+02 @@ -10098,32 +10704,32 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.487e-04 8.187e-04 -3.071 -3.087 -0.016 0.00 OH- 1.016e-09 9.781e-10 -8.993 -9.010 -0.016 -7.50 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 -C(-4) 1.248e-24 - CH4 1.248e-24 1.248e-24 -23.904 -23.904 0.000 40.60 +C(-4) 8.427e-25 + CH4 8.427e-25 8.428e-25 -24.074 -24.074 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- 8.487e-04 8.177e-04 -3.071 -3.087 -0.016 25.85 CO3-2 1.214e-10 1.047e-10 -9.916 -9.980 -0.065 -4.12 -H(0) 8.078e-14 - H2 4.039e-14 4.040e-14 -13.394 -13.394 0.000 28.40 +H(0) 7.323e-14 + H2 3.662e-14 3.662e-14 -13.436 -13.436 0.000 28.40 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.582 -46.582 0.000 32.69 + O2 0.000e+00 0.000e+00 -46.496 -46.496 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 414 atm) - CH4(g) -20.66 -23.90 -3.24 CH4 + CH4(g) -20.83 -24.07 -3.24 CH4 CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 - H2(g) -10.13 -13.39 -3.27 H2 + H2(g) -10.17 -13.44 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 - O2(g) -43.28 -46.58 -3.31 O2 + O2(g) -43.19 -46.50 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10172,19 +10778,19 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 ----------------------------Description of solution---------------------------- pH = 3.070 Charge balance - pe = 1.820 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 534 - Density (g/cm³) = 0.98942 + pe = 1.912 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 563 + Density (g/cm3) = 0.98942 Volume (L) = 1.07102 - Viscosity (mPa s) = 0.30258 + Viscosity (mPa s) = 0.29424 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.829e-04 Mass of water (kg) = 9.922e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.546e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 467.40 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 95 Total H = 1.101431e+02 @@ -10193,32 +10799,32 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.829e-04 8.513e-04 -3.054 -3.070 -0.016 0.00 OH- 1.024e-09 9.852e-10 -8.990 -9.006 -0.017 -7.67 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 -C(-4) 1.728e-24 - CH4 1.728e-24 1.728e-24 -23.762 -23.762 0.000 40.55 +C(-4) 3.163e-25 + CH4 3.163e-25 3.163e-25 -24.500 -24.500 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- 8.829e-04 8.503e-04 -3.054 -3.070 -0.016 26.09 CO3-2 1.277e-10 1.098e-10 -9.894 -9.959 -0.066 -3.59 -H(0) 8.416e-14 - H2 4.208e-14 4.209e-14 -13.376 -13.376 0.000 28.38 +H(0) 5.505e-14 + H2 2.752e-14 2.753e-14 -13.560 -13.560 0.000 28.38 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.657 -46.657 0.000 32.56 + O2 0.000e+00 0.000e+00 -46.289 -46.288 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 467 atm) - CH4(g) -20.49 -23.76 -3.27 CH4 + CH4(g) -21.23 -24.50 -3.27 CH4 CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465 - H2(g) -10.09 -13.38 -3.29 H2 + H2(g) -10.27 -13.56 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 - O2(g) -43.33 -46.66 -3.33 O2 + O2(g) -42.96 -46.29 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10274,53 +10880,53 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 ----------------------------Description of solution---------------------------- pH = 3.051 Charge balance - pe = 1.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 554 - Density (g/cm³) = 0.99250 + pe = 1.950 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 586 + Density (g/cm3) = 0.99250 Volume (L) = 1.06991 - Viscosity (mPa s) = 0.30463 + Viscosity (mPa s) = 0.29588 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.220e-04 Mass of water (kg) = 9.917e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.607e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 530.35 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 (139 overall) + Iterations = 39 (140 overall) Total H = 1.100951e+02 Total O = 5.823576e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.220e-04 8.885e-04 -3.035 -3.051 -0.016 0.00 OH- 1.037e-09 9.976e-10 -8.984 -9.001 -0.017 -7.86 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 -C(-4) 4.003e-24 - CH4 4.003e-24 4.004e-24 -23.398 -23.397 0.000 40.49 +C(-4) 2.095e-25 + CH4 2.095e-25 2.095e-25 -24.679 -24.679 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- 9.220e-04 8.873e-04 -3.035 -3.052 -0.017 26.36 CO3-2 1.353e-10 1.160e-10 -9.869 -9.935 -0.067 -2.99 -H(0) 9.914e-14 - H2 4.957e-14 4.958e-14 -13.305 -13.305 0.000 28.35 +H(0) 4.742e-14 + H2 2.371e-14 2.371e-14 -13.625 -13.625 0.000 28.35 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.846 -46.846 0.000 32.41 + O2 0.000e+00 0.000e+00 -46.206 -46.206 0.000 32.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 530 atm) - CH4(g) -20.09 -23.40 -3.31 CH4 + CH4(g) -21.37 -24.68 -3.31 CH4 CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 - H2(g) -9.99 -13.30 -3.31 H2 + H2(g) -10.31 -13.63 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 - O2(g) -43.49 -46.85 -3.36 O2 + O2(g) -42.85 -46.21 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10376,53 +10982,53 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 ----------------------------Description of solution---------------------------- pH = 3.031 Charge balance - pe = 1.764 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 577 - Density (g/cm³) = 0.99605 + pe = 1.893 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 611 + Density (g/cm3) = 0.99605 Volume (L) = 1.06852 - Viscosity (mPa s) = 0.30701 + Viscosity (mPa s) = 0.29782 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.668e-04 Mass of water (kg) = 9.913e-01 - Total alkalinity (eq/kg) = 1.214e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.672e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 604.71 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 139 (240 overall) + Iterations = 39 (140 overall) Total H = 1.100517e+02 Total O = 5.834105e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.668e-04 9.310e-04 -3.015 -3.031 -0.016 0.00 OH- 1.058e-09 1.017e-09 -8.975 -8.993 -0.017 -8.07 H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 -C(-4) 8.886e-24 - CH4 8.886e-24 8.888e-24 -23.051 -23.051 0.000 40.42 +C(-4) 8.145e-25 + CH4 8.145e-25 8.147e-25 -24.089 -24.089 0.000 40.42 C(4) 1.672e+00 CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41 (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 HCO3- 9.668e-04 9.298e-04 -3.015 -3.032 -0.017 26.67 CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -2.30 -H(0) 1.147e-13 - H2 5.737e-14 5.738e-14 -13.241 -13.241 0.000 28.33 +H(0) 6.313e-14 + H2 3.157e-14 3.157e-14 -13.501 -13.501 0.000 28.33 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -47.029 -47.029 0.000 32.23 + O2 0.000e+00 0.000e+00 -46.510 -46.510 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 605 atm) - CH4(g) -19.70 -23.05 -3.35 CH4 + CH4(g) -20.74 -24.09 -3.35 CH4 CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 - H2(g) -9.90 -13.24 -3.34 H2 + H2(g) -10.16 -13.50 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 - O2(g) -43.64 -47.03 -3.39 O2 + O2(g) -43.12 -46.51 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10478,53 +11084,53 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 ----------------------------Description of solution---------------------------- pH = 3.009 Charge balance - pe = 11.341 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 603 - Density (g/cm³) = 1.00012 + pe = 1.730 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 640 + Density (g/cm3) = 1.00012 Volume (L) = 1.06679 - Viscosity (mPa s) = 0.30980 + Viscosity (mPa s) = 0.30011 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.018e-03 Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.740e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 692.70 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 65 (166 overall) + Iterations = 58 (159 overall) Total H = 1.100142e+02 Total O = 5.845661e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.018e-03 9.800e-04 -2.992 -3.009 -0.017 0.00 OH- 1.089e-09 1.045e-09 -8.963 -8.981 -0.018 -8.32 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.529 -99.529 0.000 40.34 +C(-4) 2.287e-23 + CH4 2.287e-23 2.288e-23 -22.641 -22.641 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- 1.018e-03 9.786e-04 -2.992 -3.009 -0.017 27.02 CO3-2 1.561e-10 1.331e-10 -9.807 -9.876 -0.069 -1.53 -H(0) 8.197e-33 - H2 4.099e-33 4.100e-33 -32.387 -32.387 0.000 28.30 -O(0) 3.158e-09 - O2 1.579e-09 1.580e-09 -8.802 -8.801 0.000 32.04 +H(0) 1.367e-13 + H2 6.834e-14 6.835e-14 -13.165 -13.165 0.000 28.30 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.246 -47.246 0.000 32.04 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 693 atm) - CH4(g) -96.13 -99.53 -3.40 CH4 + CH4(g) -19.24 -22.64 -3.40 CH4 CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 - H2(g) -29.01 -32.39 -3.38 H2 + H2(g) -9.79 -13.17 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 - O2(g) -5.37 -8.80 -3.43 O2 + O2(g) -43.82 -47.25 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10580,53 +11186,53 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 ----------------------------Description of solution---------------------------- pH = 2.984 Charge balance - pe = 11.364 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 633 - Density (g/cm³) = 1.00480 + pe = 10.986 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 674 + Density (g/cm3) = 1.00480 Volume (L) = 1.06465 - Viscosity (mPa s) = 0.31306 + Viscosity (mPa s) = 0.30281 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.078e-03 Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.812e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 797.06 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 75 (176 overall) Total H = 1.099840e+02 Total O = 5.858319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.078e-03 1.036e-03 -2.967 -2.984 -0.017 0.00 OH- 1.132e-09 1.086e-09 -8.946 -8.964 -0.018 -8.59 H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.559 -99.559 0.000 40.25 + CH4 0.000e+00 0.000e+00 -96.533 -96.533 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- 1.078e-03 1.035e-03 -2.967 -2.985 -0.018 27.42 CO3-2 1.706e-10 1.450e-10 -9.768 -9.839 -0.071 -0.67 -H(0) 7.503e-33 - H2 3.751e-33 3.752e-33 -32.426 -32.426 0.000 28.27 -O(0) 3.159e-09 - O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.83 +H(0) 4.283e-32 + H2 2.142e-32 2.142e-32 -31.669 -31.669 0.000 28.27 +O(0) 9.694e-11 + O2 4.847e-11 4.848e-11 -10.315 -10.314 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 797 atm) - CH4(g) -96.10 -99.56 -3.46 CH4 + CH4(g) -93.07 -96.53 -3.46 CH4 CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 - H2(g) -29.01 -32.43 -3.42 H2 + H2(g) -28.25 -31.67 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 - O2(g) -5.33 -8.80 -3.47 O2 + O2(g) -6.84 -10.31 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10682,53 +11288,53 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 ----------------------------Description of solution---------------------------- pH = 2.958 Charge balance - pe = 11.389 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 667 - Density (g/cm³) = 1.01017 + pe = 11.011 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 713 + Density (g/cm3) = 1.01017 Volume (L) = 1.06205 - Viscosity (mPa s) = 0.31689 + Viscosity (mPa s) = 0.30601 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.147e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.888e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 921.15 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 (145 overall) + Iterations = 35 (136 overall) Total H = 1.099625e+02 Total O = 5.872141e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.147e-03 1.102e-03 -2.940 -2.958 -0.017 0.00 OH- 1.194e-09 1.144e-09 -8.923 -8.941 -0.018 -8.89 H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.597 -99.597 0.000 40.15 + CH4 0.000e+00 0.000e+00 -96.571 -96.571 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- 1.147e-03 1.100e-03 -2.940 -2.958 -0.018 27.86 CO3-2 1.888e-10 1.599e-10 -9.724 -9.796 -0.072 0.29 -H(0) 6.757e-33 - H2 3.379e-33 3.379e-33 -32.471 -32.471 0.000 28.24 -O(0) 3.160e-09 - O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.59 +H(0) 3.857e-32 + H2 1.929e-32 1.929e-32 -31.715 -31.715 0.000 28.24 +O(0) 9.696e-11 + O2 4.848e-11 4.849e-11 -10.314 -10.314 0.000 31.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 921 atm) - CH4(g) -96.07 -99.60 -3.53 CH4 + CH4(g) -93.04 -96.57 -3.53 CH4 CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 - H2(g) -29.00 -32.47 -3.47 H2 + H2(g) -28.25 -31.71 -3.47 H2 H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 - O2(g) -5.27 -8.80 -3.53 O2 + O2(g) -6.79 -10.31 -3.53 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10784,53 +11390,53 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 ----------------------------Description of solution---------------------------- pH = 2.929 Charge balance - pe = 11.416 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 707 - Density (g/cm³) = 1.01630 + pe = 11.037 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 758 + Density (g/cm3) = 1.01630 Volume (L) = 1.05892 - Viscosity (mPa s) = 0.32138 + Viscosity (mPa s) = 0.30979 Activity of water = 0.970 Ionic strength (mol/kgw) = 1.228e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.967e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 1069.23 - Electrical balance (eq) = -1.205e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 (138 overall) + Iterations = 39 (140 overall) Total H = 1.099512e+02 Total O = 5.887174e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.228e-03 1.179e-03 -2.911 -2.929 -0.018 0.00 OH- 1.282e-09 1.227e-09 -8.892 -8.911 -0.019 -9.21 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.644 -99.644 0.000 40.04 + CH4 0.000e+00 0.000e+00 -96.618 -96.618 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- 1.228e-03 1.177e-03 -2.911 -2.929 -0.018 28.34 CO3-2 2.122e-10 1.790e-10 -9.673 -9.747 -0.074 1.36 -H(0) 5.967e-33 - H2 2.984e-33 2.985e-33 -32.525 -32.525 0.000 28.20 -O(0) 3.160e-09 - O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.32 +H(0) 3.407e-32 + H2 1.703e-32 1.704e-32 -31.769 -31.769 0.000 28.20 +O(0) 9.697e-11 + O2 4.848e-11 4.850e-11 -10.314 -10.314 0.000 31.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1069 atm) - CH4(g) -96.03 -99.64 -3.61 CH4 + CH4(g) -93.01 -96.62 -3.61 CH4 CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 - H2(g) -29.00 -32.53 -3.53 H2 + H2(g) -28.24 -31.77 -3.53 H2 H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 - O2(g) -5.21 -8.80 -3.59 O2 + O2(g) -6.73 -10.31 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10886,53 +11492,155 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 ----------------------------Description of solution---------------------------- pH = 2.897 Charge balance - pe = 11.445 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 753 - Density (g/cm³) = 1.02323 + pe = 11.066 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 810 + Density (g/cm3) = 1.02323 Volume (L) = 1.05524 - Viscosity (mPa s) = 0.32664 + Viscosity (mPa s) = 0.31423 Activity of water = 0.969 Ionic strength (mol/kgw) = 1.323e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 2.049e+00 - Temperature (°C) = 100.00 + Temperature (oC) = 100.00 Pressure (atm) = 1246.74 - Electrical balance (eq) = -1.205e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 (143 overall) + Iterations = 43 (144 overall) Total H = 1.099517e+02 Total O = 5.903436e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.323e-03 1.268e-03 -2.879 -2.897 -0.018 0.00 OH- 1.409e-09 1.347e-09 -8.851 -8.871 -0.019 -9.57 H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.703 -99.703 0.000 39.91 + CH4 0.000e+00 0.000e+00 -96.677 -96.677 0.000 39.91 C(4) 2.049e+00 CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29 (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 HCO3- 1.323e-03 1.266e-03 -2.879 -2.898 -0.019 28.88 CO3-2 2.428e-10 2.039e-10 -9.615 -9.691 -0.076 2.54 -H(0) 5.145e-33 - H2 2.573e-33 2.573e-33 -32.590 -32.589 0.000 28.16 -O(0) 3.160e-09 - O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.03 +H(0) 2.937e-32 + H2 1.469e-32 1.469e-32 -31.833 -31.833 0.000 28.16 +O(0) 9.696e-11 + O2 4.848e-11 4.850e-11 -10.314 -10.314 0.000 31.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1247 atm) - CH4(g) -95.99 -99.70 -3.71 CH4 + CH4(g) -92.97 -96.68 -3.71 CH4 CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 - H2(g) -28.99 -32.59 -3.60 H2 + H2(g) -28.23 -31.83 -3.60 H2 H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 - O2(g) -5.14 -8.80 -3.66 O2 + O2(g) -6.65 -10.31 -3.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +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: 1460.80 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.79e-02 liters/mole + P * Vm / RT: 1.80635 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.16 1.432e+03 0.606 2.497e+01 2.589e+01 9.161e-01 +H2O(g) 1.46 2.896e+01 0.077 5.304e-01 5.236e-01 -6.811e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.133e+00 2.113e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.862 Charge balance + pe = 11.098 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100oC) = 872 + Density (g/cm3) = 1.03092 + Volume (L) = 1.05107 + Viscosity (mPa s) = 0.31935 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.435e-03 + Mass of water (kg) = 9.905e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 2.133e+00 + Temperature (oC) = 100.00 + Pressure (atm) = 1460.80 + Electrical balance (eq) = -1.209e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 57 (158 overall) + Total H = 1.099653e+02 + Total O = 5.920895e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.435e-03 1.374e-03 -2.843 -2.862 -0.019 0.00 + OH- 1.595e-09 1.523e-09 -8.797 -8.817 -0.020 -9.96 + H2O 5.551e+01 9.679e-01 1.744 -0.014 0.000 17.73 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.750 -96.749 0.000 39.77 +C(4) 2.133e+00 + CO2 1.635e+00 1.636e+00 0.214 0.214 0.000 36.00 + (CO2)2 2.483e-01 2.483e-01 -0.605 -0.605 0.000 71.99 + HCO3- 1.435e-03 1.372e-03 -2.843 -2.863 -0.019 29.47 + CO3-2 2.835e-10 2.370e-10 -9.547 -9.625 -0.078 3.83 +H(0) 2.459e-32 + H2 1.230e-32 1.230e-32 -31.910 -31.910 0.000 28.11 +O(0) 9.695e-11 + O2 4.848e-11 4.849e-11 -10.314 -10.314 0.000 30.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 1461 atm) + + CH4(g) -92.92 -96.75 -3.83 CH4 + CO2(g) 2.94 0.21 -2.72 CO2 Pressure 1431.8 atm, phi 0.606 + H2(g) -28.23 -31.91 -3.68 H2 + H2O(g) 0.35 -0.01 -0.36 H2O Pressure 29.0 atm, phi 0.077 + O2(g) -6.56 -10.31 -3.75 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10945,3 +11653,2644 @@ End of simulation. Reading input data for simulation 5. ------------------------------------ + USE solution 1 + USE gas_phase 1 + REACTION + CO2 1 + 0 26*1 + REACTION_TEMPERATURE 5 + 150 + USER_GRAPH 1 + -active false + USER_GRAPH 2 + -active true + 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 5. +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: 4.70 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.17e+00 liters/mole + P * Vm / RT: 0.97037 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+00 0.606 0.000e+00 0.000e+00 0.000e+00 +H2O(g) 0.67 4.702e+00 0.971 0.000e+00 1.395e-01 1.395e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 5.813 Charge balance + pe = 4.695 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 1 + Density (g/cm3) = 0.91701 + Volume (L) = 1.08776 + Viscosity (mPa s) = 0.18261 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.541e-06 + Mass of water (kg) = 9.975e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Temperature (oC) = 150.00 + Pressure (atm) = 4.70 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 31 + Total H = 1.107333e+02 + Total O = 5.536667e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.542e-06 1.539e-06 -5.812 -5.813 -0.001 -12.11 + H+ 1.540e-06 1.537e-06 -5.812 -5.813 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 19.65 +H(0) 5.655e-25 + H2 2.828e-25 2.828e-25 -24.549 -24.549 0.000 28.56 +O(0) 2.751e-15 + O2 1.376e-15 1.376e-15 -14.862 -14.862 0.000 35.91 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 5 atm) + + H2(g) -21.57 -24.55 -2.98 H2 + H2O(g) 0.66 -0.00 -0.66 H2O Pressure 4.7 atm, phi 0.971 + 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 2. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 30.98 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.05e+00 liters/mole + P * Vm / RT: 0.93531 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.41 2.567e+01 0.952 0.000e+00 7.904e-01 7.904e-01 +H2O(g) 0.73 5.310e+00 0.870 1.395e-01 1.635e-01 2.395e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.102e-01 2.096e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.727 Charge balance + pe = 1.882 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 157 + Density (g/cm3) = 0.91912 + Volume (L) = 1.09483 + Viscosity (mPa s) = 0.18330 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.914e-04 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 2.102e-01 + Temperature (oC) = 150.00 + Pressure (atm) = 30.98 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.106854e+02 + Total O = 5.576192e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.914e-04 1.874e-04 -3.718 -3.727 -0.009 0.00 + OH- 1.316e-08 1.288e-08 -7.881 -7.890 -0.009 -12.11 + H2O 5.551e+01 9.965e-01 1.744 -0.002 0.000 19.61 +C(-4) 1.296e-35 + CH4 1.296e-35 1.296e-35 -34.887 -34.887 0.000 46.77 +C(4) 2.102e-01 + CO2 1.989e-01 1.990e-01 -0.701 -0.701 0.000 44.58 + (CO2)2 5.541e-03 5.541e-03 -2.256 -2.256 0.000 89.15 + HCO3- 1.914e-04 1.873e-04 -3.718 -3.727 -0.009 17.09 + CO3-2 4.629e-11 4.250e-11 -10.335 -10.372 -0.037 -24.46 +H(0) 3.479e-15 + H2 1.740e-15 1.740e-15 -14.760 -14.759 0.000 28.55 +O(0) 6.929e-35 + O2 3.465e-35 3.465e-35 -34.460 -34.460 0.000 35.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 31 atm) + + CH4(g) -31.98 -34.89 -2.91 CH4 + CO2(g) 1.39 -0.70 -2.09 CO2 Pressure 25.7 atm, phi 0.952 + H2(g) -11.77 -14.76 -2.99 H2 + H2O(g) 0.66 -0.00 -0.67 H2O Pressure 5.3 atm, phi 0.870 + O2(g) -31.41 -34.46 -3.05 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 55.85 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.57e-01 liters/mole + P * Vm / RT: 0.89570 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.70 4.992e+01 0.913 7.904e-01 1.605e+00 8.147e-01 +H2O(g) 0.77 5.925e+00 0.788 1.635e-01 1.905e-01 2.700e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.962e-01 3.949e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.592 Charge balance + pe = 1.777 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 212 + Density (g/cm3) = 0.92109 + Volume (L) = 1.10082 + Viscosity (mPa s) = 0.18394 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 2.622e-04 + Mass of water (kg) = 9.966e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 3.962e-01 + Temperature (oC) = 150.00 + Pressure (atm) = 55.85 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.106314e+02 + Total O = 5.610546e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.622e-04 2.559e-04 -3.581 -3.592 -0.011 0.00 + OH- 9.869e-09 9.625e-09 -8.006 -8.017 -0.011 -12.16 + H2O 5.551e+01 9.936e-01 1.744 -0.003 0.000 19.58 +C(-4) 1.889e-33 + CH4 1.889e-33 1.889e-33 -32.724 -32.724 0.000 46.64 +C(4) 3.962e-01 + CO2 3.597e-01 3.598e-01 -0.444 -0.444 0.000 44.40 + (CO2)2 1.812e-02 1.812e-02 -1.742 -1.742 0.000 88.80 + HCO3- 2.621e-04 2.557e-04 -3.581 -3.592 -0.011 17.38 + CO3-2 4.832e-11 4.375e-11 -10.316 -10.359 -0.043 -23.81 +H(0) 1.028e-14 + H2 5.138e-15 5.138e-15 -14.289 -14.289 0.000 28.53 +O(0) 7.600e-36 + O2 3.800e-36 3.800e-36 -35.420 -35.420 0.000 35.67 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 56 atm) + + CH4(g) -29.80 -32.72 -2.93 CH4 + CO2(g) 1.66 -0.44 -2.10 CO2 Pressure 49.9 atm, phi 0.913 + H2(g) -11.29 -14.29 -3.00 H2 + H2O(g) 0.67 -0.00 -0.67 H2O Pressure 5.9 atm, phi 0.788 + O2(g) -32.36 -35.42 -3.06 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 79.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.75e-01 liters/mole + P * Vm / RT: 0.86026 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.86 7.297e+01 0.880 1.605e+00 2.443e+00 8.376e-01 +H2O(g) 0.82 6.593e+00 0.716 1.905e-01 2.207e-01 3.020e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.595e-01 5.572e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.518 Charge balance + pe = 1.683 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 248 + Density (g/cm3) = 0.92293 + Volume (L) = 1.10577 + Viscosity (mPa s) = 0.18455 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 3.114e-04 + Mass of water (kg) = 9.960e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 5.595e-01 + Temperature (oC) = 150.00 + Pressure (atm) = 79.56 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.105710e+02 + Total O = 5.640001e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.114e-04 3.033e-04 -3.507 -3.518 -0.011 0.00 + OH- 8.504e-09 8.275e-09 -8.070 -8.082 -0.012 -12.20 + H2O 5.551e+01 9.911e-01 1.744 -0.004 0.000 19.56 +C(-4) 5.592e-32 + CH4 5.592e-32 5.592e-32 -31.252 -31.252 0.000 46.52 +C(4) 5.595e-01 + CO2 4.915e-01 4.915e-01 -0.308 -0.308 0.000 44.24 + (CO2)2 3.382e-02 3.382e-02 -1.471 -1.471 0.000 88.47 + HCO3- 3.114e-04 3.032e-04 -3.507 -3.518 -0.012 17.65 + CO3-2 5.008e-11 4.496e-11 -10.300 -10.347 -0.047 -23.21 +H(0) 2.187e-14 + H2 1.093e-14 1.094e-14 -13.961 -13.961 0.000 28.52 +O(0) 1.610e-36 + O2 8.049e-37 8.050e-37 -36.094 -36.094 0.000 35.57 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 80 atm) + + CH4(g) -28.31 -31.25 -2.94 CH4 + CO2(g) 1.81 -0.31 -2.12 CO2 Pressure 73.0 atm, phi 0.880 + H2(g) -10.95 -13.96 -3.01 H2 + H2O(g) 0.67 -0.00 -0.68 H2O Pressure 6.6 atm, phi 0.716 + O2(g) -33.02 -36.09 -3.07 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 102.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.81e-01 liters/mole + P * Vm / RT: 0.82934 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.505e+01 0.850 2.443e+00 3.301e+00 8.578e-01 +H2O(g) 0.86 7.320e+00 0.652 2.207e-01 2.542e-01 3.349e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.026e-01 6.994e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.469 Charge balance + pe = 1.893 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 275 + Density (g/cm3) = 0.92467 + Volume (L) = 1.10980 + Viscosity (mPa s) = 0.18513 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 3.496e-04 + Mass of water (kg) = 9.954e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 7.026e-01 + Temperature (oC) = 150.00 + Pressure (atm) = 102.37 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.105041e+02 + Total O = 5.665087e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.496e-04 3.400e-04 -3.456 -3.469 -0.012 0.00 + OH- 7.742e-09 7.522e-09 -8.111 -8.124 -0.012 -12.24 + H2O 5.551e+01 9.889e-01 1.744 -0.005 0.000 19.53 +C(-4) 3.488e-33 + CH4 3.488e-33 3.488e-33 -32.457 -32.457 0.000 46.41 +C(4) 7.026e-01 + CO2 6.011e-01 6.012e-01 -0.221 -0.221 0.000 44.08 + (CO2)2 5.059e-02 5.059e-02 -1.296 -1.296 0.000 88.16 + HCO3- 3.496e-04 3.398e-04 -3.456 -3.469 -0.012 17.90 + CO3-2 5.169e-11 4.614e-11 -10.287 -10.336 -0.049 -22.66 +H(0) 1.026e-14 + H2 5.129e-15 5.129e-15 -14.290 -14.290 0.000 28.51 +O(0) 7.034e-36 + O2 3.517e-36 3.518e-36 -35.454 -35.454 0.000 35.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 102 atm) + + CH4(g) -29.50 -32.46 -2.95 CH4 + CO2(g) 1.91 -0.22 -2.13 CO2 Pressure 95.0 atm, phi 0.850 + H2(g) -11.27 -14.29 -3.02 H2 + H2O(g) 0.68 -0.00 -0.68 H2O Pressure 7.3 atm, phi 0.652 + O2(g) -32.37 -35.45 -3.08 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 124.54 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.24e-01 liters/mole + P * Vm / RT: 0.80302 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.07 1.164e+02 0.823 3.301e+00 4.175e+00 8.749e-01 +H2O(g) 0.91 8.113e+00 0.594 2.542e-01 2.910e-01 3.678e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.289e-01 8.246e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.432 Charge balance + pe = 2.140 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 297 + Density (g/cm3) = 0.92633 + Volume (L) = 1.11305 + Viscosity (mPa s) = 0.18569 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 3.809e-04 + Mass of water (kg) = 9.948e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 8.289e-01 + Temperature (oC) = 150.00 + Pressure (atm) = 124.54 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.104305e+02 + Total O = 5.686437e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.809e-04 3.700e-04 -3.419 -3.432 -0.013 0.00 + OH- 7.255e-09 7.041e-09 -8.139 -8.152 -0.013 -12.28 + H2O 5.551e+01 9.870e-01 1.744 -0.006 0.000 19.50 +C(-4) 8.103e-35 + CH4 8.103e-35 8.104e-35 -34.091 -34.091 0.000 46.30 +C(4) 8.289e-01 + CO2 6.938e-01 6.938e-01 -0.159 -0.159 0.000 43.93 + (CO2)2 6.738e-02 6.739e-02 -1.171 -1.171 0.000 87.87 + HCO3- 3.808e-04 3.698e-04 -3.419 -3.432 -0.013 18.14 + CO3-2 5.323e-11 4.730e-11 -10.274 -10.325 -0.051 -22.13 +H(0) 3.816e-15 + H2 1.908e-15 1.908e-15 -14.719 -14.719 0.000 28.50 +O(0) 4.896e-35 + O2 2.448e-35 2.448e-35 -34.611 -34.611 0.000 35.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 125 atm) + + CH4(g) -31.13 -34.09 -2.97 CH4 + CO2(g) 1.98 -0.16 -2.14 CO2 Pressure 116.4 atm, phi 0.823 + H2(g) -11.70 -14.72 -3.02 H2 + H2O(g) 0.68 -0.01 -0.69 H2O Pressure 8.1 atm, phi 0.594 + O2(g) -31.52 -34.61 -3.09 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 146.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.85e-01 liters/mole + P * Vm / RT: 0.78132 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.14 1.374e+02 0.799 4.175e+00 5.064e+00 8.887e-01 +H2O(g) 0.95 8.979e+00 0.543 2.910e-01 3.310e-01 4.000e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.415e-01 9.358e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.403 Charge balance + pe = 7.177 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 315 + Density (g/cm3) = 0.92793 + Volume (L) = 1.11563 + Viscosity (mPa s) = 0.18624 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 4.076e-04 + Mass of water (kg) = 9.940e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 9.415e-01 + Temperature (oC) = 150.00 + Pressure (atm) = 146.37 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.103505e+02 + Total O = 5.704694e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.076e-04 3.957e-04 -3.390 -3.403 -0.013 0.00 + OH- 6.917e-09 6.707e-09 -8.160 -8.173 -0.013 -12.33 + H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 19.48 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.110 -74.110 0.000 46.20 +C(4) 9.415e-01 + CO2 7.735e-01 7.736e-01 -0.112 -0.111 0.000 43.79 + (CO2)2 8.376e-02 8.377e-02 -1.077 -1.077 0.000 87.58 + HCO3- 4.076e-04 3.954e-04 -3.390 -3.403 -0.013 18.38 + CO3-2 5.474e-11 4.846e-11 -10.262 -10.315 -0.053 -21.62 +H(0) 3.630e-25 + H2 1.815e-25 1.815e-25 -24.741 -24.741 0.000 28.49 +O(0) 5.215e-15 + O2 2.608e-15 2.608e-15 -14.584 -14.584 0.000 35.28 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 146 atm) + + CH4(g) -71.13 -74.11 -2.98 CH4 + CO2(g) 2.04 -0.11 -2.15 CO2 Pressure 137.4 atm, phi 0.799 + H2(g) -21.71 -24.74 -3.03 H2 + H2O(g) 0.69 -0.01 -0.69 H2O Pressure 9.0 atm, phi 0.543 + O2(g) -11.48 -14.58 -3.10 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 168.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.58e-01 liters/mole + P * Vm / RT: 0.76424 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.20 1.583e+02 0.777 5.064e+00 5.964e+00 8.996e-01 +H2O(g) 1.00 9.926e+00 0.496 3.310e-01 3.740e-01 4.308e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.043e+00 1.036e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.378 Charge balance + pe = 7.286 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 330 + Density (g/cm3) = 0.92950 + Volume (L) = 1.11766 + Viscosity (mPa s) = 0.18678 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 4.313e-04 + Mass of water (kg) = 9.933e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.043e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 168.19 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.102643e+02 + Total O = 5.720459e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.313e-04 4.184e-04 -3.365 -3.378 -0.013 0.00 + OH- 6.670e-09 6.462e-09 -8.176 -8.190 -0.014 -12.37 + H2O 5.551e+01 9.840e-01 1.744 -0.007 0.000 19.45 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.766 -74.766 0.000 46.09 +C(4) 1.043e+00 + CO2 8.436e-01 8.436e-01 -0.074 -0.074 0.000 43.65 + (CO2)2 9.962e-02 9.963e-02 -1.002 -1.002 0.000 87.31 + HCO3- 4.313e-04 4.180e-04 -3.365 -3.379 -0.014 18.60 + CO3-2 5.623e-11 4.962e-11 -10.250 -10.304 -0.054 -21.12 +H(0) 2.405e-25 + H2 1.202e-25 1.202e-25 -24.920 -24.920 0.000 28.48 +O(0) 1.146e-14 + O2 5.731e-15 5.731e-15 -14.242 -14.242 0.000 35.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 168 atm) + + CH4(g) -71.78 -74.77 -2.99 CH4 + CO2(g) 2.09 -0.07 -2.16 CO2 Pressure 158.3 atm, phi 0.777 + H2(g) -21.88 -24.92 -3.04 H2 + H2O(g) 0.69 -0.01 -0.70 H2O Pressure 9.9 atm, phi 0.496 + O2(g) -11.13 -14.24 -3.11 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 190.35 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.37e-01 liters/mole + P * Vm / RT: 0.75179 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.25 1.794e+02 0.757 5.964e+00 6.872e+00 9.080e-01 +H2O(g) 1.04 1.096e+01 0.454 3.740e-01 4.200e-01 4.597e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.137e+00 1.128e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.357 Charge balance + pe = 7.380 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 344 + Density (g/cm3) = 0.93106 + Volume (L) = 1.11925 + Viscosity (mPa s) = 0.18733 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 4.530e-04 + Mass of water (kg) = 9.924e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.137e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 190.35 + Electrical balance (eq) = -1.209e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.101724e+02 + Total O = 5.734268e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.530e-04 4.391e-04 -3.344 -3.357 -0.014 0.00 + OH- 6.481e-09 6.275e-09 -8.188 -8.202 -0.014 -12.41 + H2O 5.551e+01 9.826e-01 1.744 -0.008 0.000 19.43 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.329 -75.329 0.000 45.99 +C(4) 1.137e+00 + CO2 9.064e-01 9.064e-01 -0.043 -0.043 0.000 43.51 + (CO2)2 1.150e-01 1.150e-01 -0.939 -0.939 0.000 87.03 + HCO3- 4.530e-04 4.387e-04 -3.344 -3.358 -0.014 18.83 + CO3-2 5.774e-11 5.082e-11 -10.239 -10.294 -0.055 -20.63 +H(0) 1.687e-25 + H2 8.436e-26 8.437e-26 -25.074 -25.074 0.000 28.47 +O(0) 2.245e-14 + O2 1.122e-14 1.123e-14 -13.950 -13.950 0.000 35.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 190 atm) + + CH4(g) -72.33 -75.33 -3.00 CH4 + CO2(g) 2.13 -0.04 -2.18 CO2 Pressure 179.4 atm, phi 0.757 + H2(g) -22.03 -25.07 -3.05 H2 + H2O(g) 0.70 -0.01 -0.70 H2O Pressure 11.0 atm, phi 0.454 + O2(g) -10.83 -13.95 -3.12 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 213.25 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.21e-01 liters/mole + P * Vm / RT: 0.74399 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.30 2.011e+02 0.738 6.872e+00 7.786e+00 9.141e-01 +H2O(g) 1.08 1.211e+01 0.416 4.200e-01 4.686e-01 4.860e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.225e+00 1.214e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.339 Charge balance + pe = 7.276 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 357 + Density (g/cm3) = 0.93265 + Volume (L) = 1.12046 + Viscosity (mPa s) = 0.18790 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 4.734e-04 + Mass of water (kg) = 9.915e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.225e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 213.25 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.100752e+02 + Total O = 5.746592e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.734e-04 4.586e-04 -3.325 -3.339 -0.014 0.00 + OH- 6.334e-09 6.128e-09 -8.198 -8.213 -0.014 -12.45 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 19.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.325 -74.325 0.000 45.89 +C(4) 1.225e+00 + CO2 9.639e-01 9.640e-01 -0.016 -0.016 0.000 43.37 + (CO2)2 1.301e-01 1.301e-01 -0.886 -0.886 0.000 86.75 + HCO3- 4.734e-04 4.582e-04 -3.325 -3.339 -0.014 19.06 + CO3-2 5.931e-11 5.207e-11 -10.227 -10.283 -0.056 -20.12 +H(0) 2.925e-25 + H2 1.462e-25 1.463e-25 -24.835 -24.835 0.000 28.46 +O(0) 7.198e-15 + O2 3.599e-15 3.599e-15 -14.444 -14.444 0.000 35.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 213 atm) + + CH4(g) -71.31 -74.33 -3.02 CH4 + CO2(g) 2.17 -0.02 -2.19 CO2 Pressure 201.1 atm, phi 0.738 + H2(g) -21.78 -24.83 -3.05 H2 + H2O(g) 0.70 -0.01 -0.71 H2O Pressure 12.1 atm, phi 0.416 + O2(g) -11.31 -14.44 -3.13 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 237.29 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.08e-01 liters/mole + P * Vm / RT: 0.74089 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.35 2.239e+02 0.721 7.786e+00 8.704e+00 9.183e-01 +H2O(g) 1.13 1.337e+01 0.381 4.686e-01 5.195e-01 5.091e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.308e+00 1.296e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.321 Charge balance + pe = 7.321 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 369 + Density (g/cm3) = 0.93428 + Volume (L) = 1.12137 + Viscosity (mPa s) = 0.18849 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 4.931e-04 + Mass of water (kg) = 9.906e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.308e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 237.29 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 + Total H = 1.099734e+02 + Total O = 5.757837e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.931e-04 4.775e-04 -3.307 -3.321 -0.014 0.00 + OH- 6.217e-09 6.011e-09 -8.206 -8.221 -0.015 -12.50 + H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 19.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.536 -74.536 0.000 45.78 +C(4) 1.308e+00 + CO2 1.018e+00 1.018e+00 0.008 0.008 0.000 43.23 + (CO2)2 1.450e-01 1.450e-01 -0.839 -0.839 0.000 86.46 + HCO3- 4.931e-04 4.771e-04 -3.307 -3.321 -0.014 19.30 + CO3-2 6.096e-11 5.340e-11 -10.215 -10.272 -0.057 -19.61 +H(0) 2.522e-25 + H2 1.261e-25 1.261e-25 -24.899 -24.899 0.000 28.45 +O(0) 9.315e-15 + O2 4.658e-15 4.658e-15 -14.332 -14.332 0.000 34.90 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 237 atm) + + CH4(g) -71.51 -74.54 -3.03 CH4 + CO2(g) 2.21 0.01 -2.20 CO2 Pressure 223.9 atm, phi 0.721 + H2(g) -21.84 -24.90 -3.06 H2 + H2O(g) 0.71 -0.01 -0.72 H2O Pressure 13.4 atm, phi 0.381 + O2(g) -11.19 -14.33 -3.14 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 262.95 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.81e-02 liters/mole + P * Vm / RT: 0.74259 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.39 2.482e+02 0.704 8.704e+00 9.625e+00 9.210e-01 +H2O(g) 1.17 1.476e+01 0.350 5.195e-01 5.723e-01 5.282e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.389e+00 1.375e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.304 Charge balance + pe = 7.382 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 382 + Density (g/cm3) = 0.93600 + Volume (L) = 1.12201 + Viscosity (mPa s) = 0.18912 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 5.127e-04 + Mass of water (kg) = 9.897e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.389e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 262.95 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 + Total H = 1.098677e+02 + Total O = 5.768358e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.127e-04 4.962e-04 -3.290 -3.304 -0.014 0.00 + OH- 6.123e-09 5.917e-09 -8.213 -8.228 -0.015 -12.55 + H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 19.35 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.885 -74.885 0.000 45.67 +C(4) 1.389e+00 + CO2 1.069e+00 1.069e+00 0.029 0.029 0.000 43.08 + (CO2)2 1.599e-01 1.599e-01 -0.796 -0.796 0.000 86.15 + HCO3- 5.127e-04 4.957e-04 -3.290 -3.305 -0.015 19.54 + CO3-2 6.273e-11 5.484e-11 -10.202 -10.261 -0.058 -19.07 +H(0) 2.010e-25 + H2 1.005e-25 1.005e-25 -24.998 -24.998 0.000 28.44 +O(0) 1.408e-14 + O2 7.038e-15 7.038e-15 -14.153 -14.153 0.000 34.80 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 263 atm) + + CH4(g) -71.84 -74.89 -3.04 CH4 + CO2(g) 2.24 0.03 -2.21 CO2 Pressure 248.2 atm, phi 0.704 + H2(g) -21.93 -25.00 -3.07 H2 + H2O(g) 0.71 -0.01 -0.72 H2O Pressure 14.8 atm, phi 0.350 + O2(g) -11.00 -14.15 -3.15 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 290.70 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.95e-02 liters/mole + P * Vm / RT: 0.74922 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.744e+02 0.689 9.625e+00 1.055e+01 9.223e-01 +H2O(g) 1.21 1.630e+01 0.321 5.723e-01 6.266e-01 5.427e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.469e+00 1.453e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.288 Charge balance + pe = 7.447 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 394 + Density (g/cm3) = 0.93782 + Volume (L) = 1.12243 + Viscosity (mPa s) = 0.18980 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 5.324e-04 + Mass of water (kg) = 9.887e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.469e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 290.70 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 + Total H = 1.097592e+02 + Total O = 5.778462e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.324e-04 5.150e-04 -3.274 -3.288 -0.014 0.00 + OH- 6.048e-09 5.842e-09 -8.218 -8.233 -0.015 -12.60 + H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 19.32 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.264 -75.264 0.000 45.55 +C(4) 1.469e+00 + CO2 1.118e+00 1.118e+00 0.049 0.049 0.000 42.92 + (CO2)2 1.751e-01 1.751e-01 -0.757 -0.757 0.000 85.83 + HCO3- 5.324e-04 5.146e-04 -3.274 -3.289 -0.015 19.80 + CO3-2 6.467e-11 5.641e-11 -10.189 -10.249 -0.059 -18.50 +H(0) 1.574e-25 + H2 7.869e-26 7.870e-26 -25.104 -25.104 0.000 28.43 +O(0) 2.197e-14 + O2 1.098e-14 1.098e-14 -13.959 -13.959 0.000 34.70 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 291 atm) + + CH4(g) -72.20 -75.26 -3.06 CH4 + CO2(g) 2.28 0.05 -2.23 CO2 Pressure 274.4 atm, phi 0.689 + H2(g) -22.02 -25.10 -3.08 H2 + H2O(g) 0.72 -0.01 -0.73 H2O Pressure 16.3 atm, phi 0.321 + O2(g) -10.79 -13.96 -3.17 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 321.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.23e-02 liters/mole + P * Vm / RT: 0.76099 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.48 3.031e+02 0.675 1.055e+01 1.147e+01 9.226e-01 +H2O(g) 1.26 1.802e+01 0.295 6.266e-01 6.818e-01 5.518e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.549e+00 1.530e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.272 Charge balance + pe = 7.462 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 406 + Density (g/cm3) = 0.93978 + Volume (L) = 1.12265 + Viscosity (mPa s) = 0.19054 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 5.529e-04 + Mass of water (kg) = 9.877e-01 + Total alkalinity (eq/kg) = 1.222e-09 + Total CO2 (mol/kg) = 1.549e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 321.10 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 50 + Total H = 1.096489e+02 + Total O = 5.788425e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.529e-04 5.345e-04 -3.257 -3.272 -0.015 0.00 + OH- 5.991e-09 5.783e-09 -8.223 -8.238 -0.015 -12.66 + H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 19.28 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.249 -75.249 0.000 45.43 +C(4) 1.549e+00 + CO2 1.167e+00 1.167e+00 0.067 0.067 0.000 42.75 + (CO2)2 1.907e-01 1.907e-01 -0.720 -0.720 0.000 85.49 + HCO3- 5.528e-04 5.340e-04 -3.257 -3.272 -0.015 20.08 + CO3-2 6.681e-11 5.815e-11 -10.175 -10.235 -0.060 -17.89 +H(0) 1.545e-25 + H2 7.727e-26 7.728e-26 -25.112 -25.112 0.000 28.42 +O(0) 2.171e-14 + O2 1.086e-14 1.086e-14 -13.964 -13.964 0.000 34.58 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 321 atm) + + CH4(g) -72.17 -75.25 -3.08 CH4 + CO2(g) 2.31 0.07 -2.24 CO2 Pressure 303.1 atm, phi 0.675 + H2(g) -22.02 -25.11 -3.09 H2 + H2O(g) 0.73 -0.01 -0.74 H2O Pressure 18.0 atm, phi 0.295 + O2(g) -10.79 -13.96 -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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 354.75 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.62e-02 liters/mole + P * Vm / RT: 0.77814 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.52 3.348e+02 0.662 1.147e+01 1.239e+01 9.219e-01 +H2O(g) 1.30 1.992e+01 0.272 6.818e-01 7.373e-01 5.548e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.630e+00 1.608e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.256 Charge balance + pe = 7.411 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 419 + Density (g/cm3) = 0.94192 + Volume (L) = 1.12269 + Viscosity (mPa s) = 0.19135 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 5.742e-04 + Mass of water (kg) = 9.867e-01 + Total alkalinity (eq/kg) = 1.223e-09 + Total CO2 (mol/kg) = 1.630e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 354.75 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 + Total H = 1.095379e+02 + Total O = 5.798496e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.742e-04 5.549e-04 -3.241 -3.256 -0.015 0.00 + OH- 5.950e-09 5.741e-09 -8.225 -8.241 -0.016 -12.72 + H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 19.25 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.713 -74.713 0.000 45.29 +C(4) 1.630e+00 + CO2 1.215e+00 1.216e+00 0.085 0.085 0.000 42.56 + (CO2)2 2.068e-01 2.068e-01 -0.684 -0.684 0.000 85.12 + HCO3- 5.742e-04 5.543e-04 -3.241 -3.256 -0.015 20.39 + CO3-2 6.921e-11 6.011e-11 -10.160 -10.221 -0.061 -17.24 +H(0) 2.045e-25 + H2 1.023e-25 1.023e-25 -24.990 -24.990 0.000 28.41 +O(0) 1.176e-14 + O2 5.882e-15 5.882e-15 -14.231 -14.230 0.000 34.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 355 atm) + + CH4(g) -71.62 -74.71 -3.09 CH4 + CO2(g) 2.35 0.08 -2.26 CO2 Pressure 334.8 atm, phi 0.662 + H2(g) -21.89 -24.99 -3.10 H2 + H2O(g) 0.73 -0.01 -0.74 H2O Pressure 19.9 atm, phi 0.272 + O2(g) -11.04 -14.23 -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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 392.31 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.09e-02 liters/mole + P * Vm / RT: 0.80101 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.57 3.703e+02 0.650 1.239e+01 1.331e+01 9.204e-01 +H2O(g) 1.34 2.204e+01 0.250 7.373e-01 7.924e-01 5.509e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.712e+00 1.688e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.239 Charge balance + pe = 7.482 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 433 + Density (g/cm3) = 0.94427 + Volume (L) = 1.12256 + Viscosity (mPa s) = 0.19225 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 5.969e-04 + Mass of water (kg) = 9.857e-01 + Total alkalinity (eq/kg) = 1.224e-09 + Total CO2 (mol/kg) = 1.712e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 392.31 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 61 + Total H = 1.094277e+02 + Total O = 5.808901e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.969e-04 5.766e-04 -3.224 -3.239 -0.015 0.00 + OH- 5.927e-09 5.716e-09 -8.227 -8.243 -0.016 -12.79 + H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 19.21 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.151 -75.151 0.000 45.15 +C(4) 1.712e+00 + CO2 1.264e+00 1.264e+00 0.102 0.102 0.000 42.36 + (CO2)2 2.237e-01 2.237e-01 -0.650 -0.650 0.000 84.72 + HCO3- 5.969e-04 5.760e-04 -3.224 -3.240 -0.016 20.71 + CO3-2 7.193e-11 6.234e-11 -10.143 -10.205 -0.062 -16.53 +H(0) 1.543e-25 + H2 7.715e-26 7.716e-26 -25.113 -25.113 0.000 28.39 +O(0) 1.949e-14 + O2 9.746e-15 9.747e-15 -14.011 -14.011 0.000 34.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 392 atm) + + CH4(g) -72.04 -75.15 -3.12 CH4 + CO2(g) 2.38 0.10 -2.28 CO2 Pressure 370.3 atm, phi 0.650 + H2(g) -21.99 -25.11 -3.12 H2 + H2O(g) 0.74 -0.01 -0.75 H2O Pressure 22.0 atm, phi 0.250 + O2(g) -10.80 -14.01 -3.21 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 434.51 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.63e-02 liters/mole + P * Vm / RT: 0.82997 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.61 4.101e+02 0.640 1.331e+01 1.423e+01 9.182e-01 +H2O(g) 1.39 2.439e+01 0.231 7.924e-01 8.463e-01 5.394e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.797e+00 1.769e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.222 Charge balance + pe = 7.562 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 448 + Density (g/cm3) = 0.94686 + Volume (L) = 1.12226 + Viscosity (mPa s) = 0.19326 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 6.213e-04 + Mass of water (kg) = 9.847e-01 + Total alkalinity (eq/kg) = 1.225e-09 + Total CO2 (mol/kg) = 1.797e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 434.51 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 83 + Total H = 1.093198e+02 + Total O = 5.819857e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.213e-04 5.998e-04 -3.207 -3.222 -0.015 0.00 + OH- 5.923e-09 5.708e-09 -8.227 -8.244 -0.016 -12.87 + H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 19.17 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.658 -75.658 0.000 44.99 +C(4) 1.797e+00 + CO2 1.313e+00 1.313e+00 0.118 0.118 0.000 42.14 + (CO2)2 2.414e-01 2.415e-01 -0.617 -0.617 0.000 84.28 + HCO3- 6.213e-04 5.991e-04 -3.207 -3.222 -0.016 21.07 + CO3-2 7.503e-11 6.488e-11 -10.125 -10.188 -0.063 -15.75 +H(0) 1.116e-25 + H2 5.581e-26 5.582e-26 -25.253 -25.253 0.000 28.38 +O(0) 3.490e-14 + O2 1.745e-14 1.745e-14 -13.758 -13.758 0.000 34.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 435 atm) + + CH4(g) -72.52 -75.66 -3.14 CH4 + CO2(g) 2.42 0.12 -2.30 CO2 Pressure 410.1 atm, phi 0.640 + H2(g) -22.12 -25.25 -3.13 H2 + H2O(g) 0.75 -0.01 -0.76 H2O Pressure 24.4 atm, phi 0.231 + O2(g) -10.53 -13.76 -3.22 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 482.20 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.23e-02 liters/mole + P * Vm / RT: 0.86552 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.66 4.552e+02 0.633 1.423e+01 1.515e+01 9.155e-01 +H2O(g) 1.43 2.700e+01 0.214 8.463e-01 8.983e-01 5.197e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.884e+00 1.854e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.204 Charge balance + pe = 7.564 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 463 + Density (g/cm3) = 0.94973 + Volume (L) = 1.12180 + Viscosity (mPa s) = 0.19439 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 6.477e-04 + Mass of water (kg) = 9.838e-01 + Total alkalinity (eq/kg) = 1.226e-09 + Total CO2 (mol/kg) = 1.884e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 482.20 + Electrical balance (eq) = -1.206e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 89 + Total H = 1.092159e+02 + Total O = 5.831568e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.477e-04 6.249e-04 -3.189 -3.204 -0.016 0.00 + OH- 5.940e-09 5.721e-09 -8.226 -8.243 -0.016 -12.96 + H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 19.12 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.537 -75.537 0.000 44.82 +C(4) 1.884e+00 + CO2 1.363e+00 1.363e+00 0.135 0.135 0.000 41.90 + (CO2)2 2.602e-01 2.602e-01 -0.585 -0.585 0.000 83.81 + HCO3- 6.477e-04 6.243e-04 -3.189 -3.205 -0.016 21.46 + CO3-2 7.860e-11 6.782e-11 -10.105 -10.169 -0.064 -14.91 +H(0) 1.156e-25 + H2 5.778e-26 5.779e-26 -25.238 -25.238 0.000 28.36 +O(0) 3.025e-14 + O2 1.513e-14 1.513e-14 -13.820 -13.820 0.000 34.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 482 atm) + + CH4(g) -72.37 -75.54 -3.16 CH4 + CO2(g) 2.46 0.13 -2.32 CO2 Pressure 455.2 atm, phi 0.633 + H2(g) -22.09 -25.24 -3.15 H2 + H2O(g) 0.76 -0.01 -0.77 H2O Pressure 27.0 atm, phi 0.214 + O2(g) -10.58 -13.82 -3.24 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 536.30 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.88e-02 liters/mole + P * Vm / RT: 0.90821 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.70 5.064e+02 0.627 1.515e+01 1.606e+01 9.121e-01 +H2O(g) 1.48 2.988e+01 0.199 8.983e-01 9.474e-01 4.911e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.975e+00 1.942e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.185 Charge balance + pe = 7.561 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 480 + Density (g/cm3) = 0.95293 + Volume (L) = 1.12117 + Viscosity (mPa s) = 0.19566 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 6.766e-04 + Mass of water (kg) = 9.829e-01 + Total alkalinity (eq/kg) = 1.227e-09 + Total CO2 (mol/kg) = 1.975e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 536.30 + Electrical balance (eq) = -1.206e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 96 + Total H = 1.091177e+02 + Total O = 5.844233e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.766e-04 6.524e-04 -3.170 -3.185 -0.016 0.00 + OH- 5.982e-09 5.758e-09 -8.223 -8.240 -0.017 -13.06 + H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 19.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.377 -75.377 0.000 44.63 +C(4) 1.975e+00 + CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 41.65 + (CO2)2 2.801e-01 2.802e-01 -0.553 -0.553 0.000 83.29 + HCO3- 6.766e-04 6.517e-04 -3.170 -3.186 -0.016 21.88 + CO3-2 8.275e-11 7.122e-11 -10.082 -10.147 -0.065 -13.99 +H(0) 1.220e-25 + H2 6.102e-26 6.103e-26 -25.215 -25.214 0.000 28.34 +O(0) 2.497e-14 + O2 1.249e-14 1.249e-14 -13.904 -13.903 0.000 33.84 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 536 atm) + + CH4(g) -72.18 -75.38 -3.19 CH4 + CO2(g) 2.50 0.15 -2.35 CO2 Pressure 506.4 atm, phi 0.627 + H2(g) -22.05 -25.21 -3.17 H2 + H2O(g) 0.77 -0.01 -0.79 H2O Pressure 29.9 atm, phi 0.199 + O2(g) -10.64 -13.90 -3.27 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 597.87 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.57e-02 liters/mole + P * Vm / RT: 0.95873 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.75 5.648e+02 0.625 1.606e+01 1.697e+01 9.083e-01 +H2O(g) 1.52 3.305e+01 0.185 9.474e-01 9.927e-01 4.531e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.071e+00 2.033e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.166 Charge balance + pe = 8.309 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 499 + Density (g/cm3) = 0.95649 + Volume (L) = 1.12036 + Viscosity (mPa s) = 0.19710 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 7.082e-04 + Mass of water (kg) = 9.821e-01 + Total alkalinity (eq/kg) = 1.228e-09 + Total CO2 (mol/kg) = 2.071e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 597.87 + Electrical balance (eq) = -1.206e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 42 (143 overall) + Total H = 1.090271e+02 + Total O = 5.858049e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.082e-04 6.825e-04 -3.150 -3.166 -0.016 0.00 + OH- 6.054e-09 5.824e-09 -8.218 -8.235 -0.017 -13.17 + H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 19.01 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.216 -81.216 0.000 44.42 +C(4) 2.071e+00 + CO2 1.467e+00 1.467e+00 0.166 0.167 0.000 41.36 + (CO2)2 3.013e-01 3.014e-01 -0.521 -0.521 0.000 82.73 + HCO3- 7.082e-04 6.817e-04 -3.150 -3.166 -0.017 22.34 + CO3-2 8.758e-11 7.519e-11 -10.058 -10.124 -0.066 -12.98 +H(0) 4.060e-27 + H2 2.030e-27 2.030e-27 -26.693 -26.692 0.000 28.32 +O(0) 2.055e-11 + O2 1.028e-11 1.028e-11 -10.988 -10.988 0.000 33.65 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 598 atm) + + CH4(g) -77.99 -81.22 -3.23 CH4 + CO2(g) 2.55 0.17 -2.38 CO2 Pressure 564.8 atm, phi 0.625 + H2(g) -23.50 -26.69 -3.19 H2 + H2O(g) 0.79 -0.01 -0.80 H2O Pressure 33.0 atm, phi 0.185 + O2(g) -7.70 -10.99 -3.29 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 668.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.29e-02 liters/mole + P * Vm / RT: 1.01785 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.80 6.316e+02 0.626 1.697e+01 1.787e+01 9.039e-01 +H2O(g) 1.56 3.652e+01 0.174 9.927e-01 1.033e+00 4.054e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.170e+00 2.130e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.145 Charge balance + pe = 8.329 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 519 + Density (g/cm3) = 0.96046 + Volume (L) = 1.11937 + Viscosity (mPa s) = 0.19873 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 7.432e-04 + Mass of water (kg) = 9.814e-01 + Total alkalinity (eq/kg) = 1.229e-09 + Total CO2 (mol/kg) = 2.170e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 668.12 + Electrical balance (eq) = -1.206e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 (136 overall) + Total H = 1.089460e+02 + Total O = 5.873211e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.432e-04 7.158e-04 -3.129 -3.145 -0.016 0.00 + OH- 6.164e-09 5.926e-09 -8.210 -8.227 -0.017 -13.29 + H2O 5.551e+01 9.686e-01 1.744 -0.014 0.000 18.94 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.229 -81.229 0.000 44.20 +C(4) 2.170e+00 + CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 41.06 + (CO2)2 3.240e-01 3.240e-01 -0.489 -0.489 0.000 82.11 + HCO3- 7.432e-04 7.149e-04 -3.129 -3.146 -0.017 22.84 + CO3-2 9.326e-11 7.984e-11 -10.030 -10.098 -0.067 -11.89 +H(0) 3.848e-27 + H2 1.924e-27 1.924e-27 -26.716 -26.716 0.000 28.30 +O(0) 2.058e-11 + O2 1.029e-11 1.029e-11 -10.988 -10.988 0.000 33.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 668 atm) + + CH4(g) -77.97 -81.23 -3.26 CH4 + CO2(g) 2.60 0.18 -2.42 CO2 Pressure 631.6 atm, phi 0.626 + H2(g) -23.50 -26.72 -3.22 H2 + H2O(g) 0.80 -0.01 -0.82 H2O Pressure 36.5 atm, phi 0.174 + O2(g) -7.67 -10.99 -3.32 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 748.42 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.04e-02 liters/mole + P * Vm / RT: 1.08651 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.85 7.081e+02 0.632 1.787e+01 1.877e+01 8.991e-01 +H2O(g) 1.61 4.029e+01 0.164 1.033e+00 1.068e+00 3.480e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.274e+00 2.230e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.123 Charge balance + pe = 8.350 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 542 + Density (g/cm3) = 0.96488 + Volume (L) = 1.11819 + Viscosity (mPa s) = 0.20057 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 7.819e-04 + Mass of water (kg) = 9.807e-01 + Total alkalinity (eq/kg) = 1.229e-09 + Total CO2 (mol/kg) = 2.274e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 748.42 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 (132 overall) + Total H = 1.088764e+02 + Total O = 5.889912e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.819e-04 7.526e-04 -3.107 -3.123 -0.017 0.00 + OH- 6.322e-09 6.072e-09 -8.199 -8.217 -0.017 -13.43 + H2O 5.551e+01 9.672e-01 1.744 -0.014 0.000 18.87 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.246 -81.245 0.000 43.96 +C(4) 2.274e+00 + CO2 1.577e+00 1.577e+00 0.198 0.198 0.000 40.72 + (CO2)2 3.482e-01 3.483e-01 -0.458 -0.458 0.000 81.45 + HCO3- 7.819e-04 7.516e-04 -3.107 -3.124 -0.017 23.39 + CO3-2 9.996e-11 8.534e-11 -10.000 -10.069 -0.069 -10.71 +H(0) 3.622e-27 + H2 1.811e-27 1.811e-27 -26.742 -26.742 0.000 28.28 +O(0) 2.058e-11 + O2 1.029e-11 1.029e-11 -10.988 -10.987 0.000 33.21 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 748 atm) + + CH4(g) -77.94 -81.25 -3.31 CH4 + CO2(g) 2.65 0.20 -2.45 CO2 Pressure 708.1 atm, phi 0.632 + H2(g) -23.50 -26.74 -3.24 H2 + H2O(g) 0.82 -0.01 -0.84 H2O Pressure 40.3 atm, phi 0.164 + O2(g) -7.64 -10.99 -3.35 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 840.34 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.82e-02 liters/mole + P * Vm / RT: 1.16578 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.90 7.960e+02 0.644 1.877e+01 1.966e+01 8.938e-01 +H2O(g) 1.65 4.437e+01 0.156 1.068e+00 1.096e+00 2.810e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.384e+00 2.337e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 8.372 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 567 + Density (g/cm3) = 0.96981 + Volume (L) = 1.11681 + Viscosity (mPa s) = 0.20266 + Activity of water = 0.966 + Ionic strength (mol/kgw) = 8.249e-04 + Mass of water (kg) = 9.802e-01 + Total alkalinity (eq/kg) = 1.229e-09 + Total CO2 (mol/kg) = 2.384e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 840.34 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 (136 overall) + Total H = 1.088202e+02 + Total O = 5.908349e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.249e-04 7.934e-04 -3.084 -3.101 -0.017 0.00 + OH- 6.539e-09 6.276e-09 -8.184 -8.202 -0.018 -13.58 + H2O 5.551e+01 9.658e-01 1.744 -0.015 0.000 18.79 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.266 -81.266 0.000 43.71 +C(4) 2.384e+00 + CO2 1.635e+00 1.635e+00 0.213 0.214 0.000 40.37 + (CO2)2 3.741e-01 3.742e-01 -0.427 -0.427 0.000 80.73 + HCO3- 8.249e-04 7.923e-04 -3.084 -3.101 -0.017 23.97 + CO3-2 1.079e-10 9.186e-11 -9.967 -10.037 -0.070 -9.44 +H(0) 3.381e-27 + H2 1.690e-27 1.691e-27 -26.772 -26.772 0.000 28.25 +O(0) 2.059e-11 + O2 1.030e-11 1.030e-11 -10.987 -10.987 0.000 32.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 840 atm) + + CH4(g) -77.91 -81.27 -3.35 CH4 + CO2(g) 2.71 0.21 -2.50 CO2 Pressure 796.0 atm, phi 0.644 + H2(g) -23.50 -26.77 -3.28 H2 + H2O(g) 0.84 -0.02 -0.86 H2O Pressure 44.4 atm, phi 0.156 + O2(g) -7.60 -10.99 -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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 945.69 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.62e-02 liters/mole + P * Vm / RT: 1.25693 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.95 8.970e+02 0.663 1.966e+01 2.055e+01 8.879e-01 +H2O(g) 1.69 4.873e+01 0.150 1.096e+00 1.117e+00 2.047e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.499e+00 2.449e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.076 Charge balance + pe = 8.394 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 594 + Density (g/cm3) = 0.97529 + Volume (L) = 1.11521 + Viscosity (mPa s) = 0.20503 + Activity of water = 0.964 + Ionic strength (mol/kgw) = 8.727e-04 + Mass of water (kg) = 9.799e-01 + Total alkalinity (eq/kg) = 1.231e-09 + Total CO2 (mol/kg) = 2.499e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 945.69 + Electrical balance (eq) = -1.206e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 (133 overall) + Total H = 1.087793e+02 + Total O = 5.928720e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.727e-04 8.387e-04 -3.059 -3.076 -0.017 0.00 + OH- 6.834e-09 6.554e-09 -8.165 -8.183 -0.018 -13.75 + H2O 5.551e+01 9.643e-01 1.744 -0.016 0.000 18.70 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.291 -81.291 0.000 43.43 +C(4) 2.499e+00 + CO2 1.694e+00 1.695e+00 0.229 0.229 0.000 39.98 + (CO2)2 4.019e-01 4.020e-01 -0.396 -0.396 0.000 79.97 + HCO3- 8.727e-04 8.376e-04 -3.059 -3.077 -0.018 24.60 + CO3-2 1.174e-10 9.965e-11 -9.930 -10.002 -0.071 -8.08 +H(0) 3.126e-27 + H2 1.563e-27 1.563e-27 -26.806 -26.806 0.000 28.22 +O(0) 2.060e-11 + O2 1.030e-11 1.030e-11 -10.987 -10.987 0.000 32.70 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 946 atm) + + CH4(g) -77.88 -81.29 -3.41 CH4 + CO2(g) 2.77 0.23 -2.54 CO2 Pressure 897.0 atm, phi 0.663 + H2(g) -23.49 -26.81 -3.31 H2 + H2O(g) 0.86 -0.02 -0.88 H2O Pressure 48.7 atm, phi 0.150 + O2(g) -7.56 -10.99 -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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1066.57 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.43e-02 liters/mole + P * Vm / RT: 1.36145 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.01 1.013e+03 0.690 2.055e+01 2.143e+01 8.815e-01 +H2O(g) 1.73 5.335e+01 0.146 1.117e+00 1.129e+00 1.199e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.621e+00 2.567e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.051 Charge balance + pe = 8.418 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 623 + Density (g/cm3) = 0.98137 + Volume (L) = 1.11340 + Viscosity (mPa s) = 0.20773 + Activity of water = 0.963 + Ionic strength (mol/kgw) = 9.259e-04 + Mass of water (kg) = 9.797e-01 + Total alkalinity (eq/kg) = 1.232e-09 + Total CO2 (mol/kg) = 2.621e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 1066.57 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 41 (142 overall) + Total H = 1.087553e+02 + Total O = 5.951221e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.259e-04 8.893e-04 -3.033 -3.051 -0.018 0.00 + OH- 7.232e-09 6.930e-09 -8.141 -8.159 -0.019 -13.95 + H2O 5.551e+01 9.628e-01 1.744 -0.016 0.000 18.61 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.321 -81.321 0.000 43.14 +C(4) 2.621e+00 + CO2 1.756e+00 1.756e+00 0.245 0.245 0.000 39.58 + (CO2)2 4.318e-01 4.319e-01 -0.365 -0.365 0.000 79.16 + HCO3- 9.259e-04 8.880e-04 -3.033 -3.052 -0.018 25.27 + CO3-2 1.289e-10 1.090e-10 -9.890 -9.963 -0.073 -6.63 +H(0) 2.858e-27 + H2 1.429e-27 1.429e-27 -26.845 -26.845 0.000 28.19 +O(0) 2.061e-11 + O2 1.030e-11 1.031e-11 -10.987 -10.987 0.000 32.42 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 1067 atm) + + CH4(g) -77.85 -81.32 -3.47 CH4 + CO2(g) 2.84 0.24 -2.60 CO2 Pressure 1013.2 atm, phi 0.690 + H2(g) -23.49 -26.84 -3.35 H2 + H2O(g) 0.89 -0.02 -0.91 H2O Pressure 53.4 atm, phi 0.146 + O2(g) -7.52 -10.99 -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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1205.43 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.27e-02 liters/mole + P * Vm / RT: 1.48111 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.06 1.147e+03 0.729 2.143e+01 2.231e+01 8.745e-01 +H2O(g) 1.76 5.818e+01 0.143 1.129e+00 1.131e+00 2.758e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.749e+00 2.693e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.024 Charge balance + pe = 8.443 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 656 + Density (g/cm3) = 0.98809 + Volume (L) = 1.11136 + Viscosity (mPa s) = 0.21078 + Activity of water = 0.961 + Ionic strength (mol/kgw) = 9.853e-04 + Mass of water (kg) = 9.796e-01 + Total alkalinity (eq/kg) = 1.232e-09 + Total CO2 (mol/kg) = 2.749e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 1205.43 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 42 (143 overall) + Total H = 1.087498e+02 + Total O = 5.976045e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.853e-04 9.455e-04 -3.006 -3.024 -0.018 0.00 + OH- 7.769e-09 7.438e-09 -8.110 -8.129 -0.019 -14.16 + H2O 5.551e+01 9.611e-01 1.744 -0.017 0.000 18.50 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.357 -81.356 0.000 42.84 +C(4) 2.749e+00 + CO2 1.820e+00 1.820e+00 0.260 0.260 0.000 39.15 + (CO2)2 4.638e-01 4.639e-01 -0.334 -0.334 0.000 78.30 + HCO3- 9.853e-04 9.441e-04 -3.006 -3.025 -0.019 25.98 + CO3-2 1.427e-10 1.203e-10 -9.845 -9.920 -0.074 -5.10 +H(0) 2.581e-27 + H2 1.291e-27 1.291e-27 -26.889 -26.889 0.000 28.16 +O(0) 2.060e-11 + O2 1.030e-11 1.030e-11 -10.987 -10.987 0.000 32.11 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 1205 atm) + + CH4(g) -77.82 -81.36 -3.54 CH4 + CO2(g) 2.92 0.26 -2.66 CO2 Pressure 1147.2 atm, phi 0.729 + H2(g) -23.49 -26.89 -3.40 H2 + H2O(g) 0.92 -0.02 -0.94 H2O Pressure 58.2 atm, phi 0.143 + O2(g) -7.46 -10.99 -3.52 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 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1365.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.12e-02 liters/mole + P * Vm / RT: 1.61801 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.11 1.302e+03 0.783 2.231e+01 2.317e+01 8.669e-01 +H2O(g) 1.80 6.316e+01 0.143 1.131e+00 1.124e+00 -7.074e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.884e+00 2.826e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.996 Charge balance + pe = 8.468 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 150oC) = 692 + Density (g/cm3) = 0.99549 + Volume (L) = 1.10912 + Viscosity (mPa s) = 0.21423 + Activity of water = 0.959 + Ionic strength (mol/kgw) = 1.052e-03 + Mass of water (kg) = 9.797e-01 + Total alkalinity (eq/kg) = 1.233e-09 + Total CO2 (mol/kg) = 2.884e+00 + Temperature (oC) = 150.00 + Pressure (atm) = 1365.16 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 (147 overall) + Total H = 1.087639e+02 + Total O = 6.003374e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.052e-03 1.008e-03 -2.978 -2.996 -0.018 0.00 + OH- 8.498e-09 8.128e-09 -8.071 -8.090 -0.019 -14.39 + H2O 5.551e+01 9.594e-01 1.744 -0.018 0.000 18.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.400 -81.399 0.000 42.52 +C(4) 2.884e+00 + CO2 1.887e+00 1.887e+00 0.276 0.276 0.000 38.70 + (CO2)2 4.983e-01 4.984e-01 -0.302 -0.302 0.000 77.40 + HCO3- 1.052e-03 1.007e-03 -2.978 -2.997 -0.019 26.72 + CO3-2 1.597e-10 1.342e-10 -9.797 -9.872 -0.076 -3.49 +H(0) 2.296e-27 + H2 1.148e-27 1.148e-27 -26.940 -26.940 0.000 28.12 +O(0) 2.059e-11 + O2 1.030e-11 1.030e-11 -10.987 -10.987 0.000 31.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 1365 atm) + + CH4(g) -77.78 -81.40 -3.62 CH4 + CO2(g) 3.01 0.28 -2.73 CO2 Pressure 1302.0 atm, phi 0.783 + H2(g) -23.48 -26.94 -3.46 H2 + H2O(g) 0.95 -0.02 -0.97 H2O Pressure 63.2 atm, phi 0.143 + O2(g) -7.41 -10.99 -3.58 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 6. +------------------------------------ + +------------------------------- +End of Run after 0.695 Seconds. +------------------------------- +