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iphreeqc/ex22.out
David L Parkhurst e2f503b829 no negative dump, fix for sit redefinition 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8628 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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Input file: ../examples/ex22
Output file: ex22.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure
with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
SOLUTION 1
GAS_PHASE 1
fixed_volume
CO2(g) 0
H2O(g) 0
REACTION
CO2 1
0 27*1
INCREMENTAL_REACTIONS true
USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
-plot_tsv_file co2.tsv
-axis_titles "Pressure, in atmospheres" "CO2 concentration, in moles per kilogram water"
-axis_scale x_axis 0 500
-axis_scale y_axis 0 2
-connect_simulations false
10 graph_x PR_P("CO2(g)")
20 graph_y TOT("C(4)")
-end
USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
-headings 25C
-axis_titles "Molar volume of CO2 gas, in liters per mole" "CO2 pressure, in atmospheres"
-axis_scale x_axis 0 1
-axis_scale y_axis 0 500
-connect_simulations false
10 plot_xy gas_vm, gas_p symbol = None
-end
END
-----
TITLE
-----
Example 22.--Compare experimental CO2 solubilities at high CO2 pressure
with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 0
Density (g/cm³) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.03 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.80e+02 liters/mole
P * Vm / RT: 0.99951 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00
H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 11.047 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 0
Density (g/cm³) = 0.99700
Volume (L) = 1.00299
Activity of water = 1.000
Ionic strength = 1.006e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Pressure (atm) = 0.03
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 13
Total H = 1.110099e+02
Total O = 5.550493e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 1.140e-39
H2 5.700e-40 5.700e-40 -39.244 -39.244 0.000 28.61
O(0) 2.566e-14
O2 1.283e-14 1.283e-14 -13.892 -13.892 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 0 atm)
H2(g) -36.14 -39.24 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000
O2(g) -11.00 -13.89 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 13.21 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.71e+00 liters/mole
P * Vm / RT: 0.92376 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.12 1.318e+01 0.928 0.000e+00 5.830e-01 5.830e-01
H2O(g) -1.45 3.585e-02 0.878 1.285e-03 1.586e-03 3.008e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.170e-01 4.170e-01
----------------------------Description of solution----------------------------
pH = 3.365 Charge balance
pe = 14.677 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 171
Density (g/cm³) = 1.00374
Volume (L) = 1.01453
Activity of water = 0.993
Ionic strength = 4.416e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 4.170e-01
Temperature (°C) = 25.00
Pressure (atm) = 13.21
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.110093e+02
Total O = 5.633861e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.416e-04 4.315e-04 -3.355 -3.365 -0.010 0.00
OH- 2.412e-11 2.355e-11 -10.618 -10.628 -0.010 -4.07
H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.06
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.325 -120.325 0.000 32.22
C(4) 4.170e-01
CO2 4.166e-01 4.166e-01 -0.380 -0.380 0.000 29.14
HCO3- 4.416e-04 4.312e-04 -3.355 -3.365 -0.010 24.68
CO3-2 5.232e-11 4.758e-11 -10.281 -10.323 -0.041 -5.20
H(0) 1.152e-39
H2 5.762e-40 5.763e-40 -39.239 -39.239 0.000 28.60
O(0) 2.412e-14
O2 1.206e-14 1.206e-14 -13.919 -13.919 0.000 30.38
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 13 atm)
CH4(g) -117.48 -120.33 -2.85 CH4
CO2(g) 1.09 -0.38 -1.47 CO2 Pressure 13.2 atm, phi 0.928
H2(g) -36.13 -39.24 -3.11 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878
O2(g) -11.02 -13.92 -2.90 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 25.89 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.97e-01 liters/mole
P * Vm / RT: 0.84361 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.41 2.585e+01 0.861 5.830e-01 1.252e+00 6.694e-01
H2O(g) -1.38 4.127e-02 0.766 1.586e-03 1.999e-03 4.132e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.476e-01 7.476e-01
----------------------------Description of solution----------------------------
pH = 3.237 Charge balance
pe = 14.792 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 230
Density (g/cm³) = 1.00903
Volume (L) = 1.02362
Activity of water = 0.987
Ionic strength = 5.953e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.476e-01
Temperature (°C) = 25.00
Pressure (atm) = 25.89
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110084e+02
Total O = 5.699933e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.953e-04 5.796e-04 -3.225 -3.237 -0.012 0.00
OH- 1.813e-11 1.763e-11 -10.742 -10.754 -0.012 -4.02
H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.970 -119.970 0.000 32.22
C(4) 7.476e-01
CO2 7.470e-01 7.471e-01 -0.127 -0.127 0.000 29.20
HCO3- 5.953e-04 5.792e-04 -3.225 -3.237 -0.012 24.70
CO3-2 5.391e-11 4.830e-11 -10.268 -10.316 -0.048 -5.07
H(0) 1.206e-39
H2 6.030e-40 6.031e-40 -39.220 -39.220 0.000 28.59
O(0) 2.120e-14
O2 1.060e-14 1.060e-14 -13.975 -13.975 0.000 30.36
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 26 atm)
CH4(g) -117.11 -119.97 -2.86 CH4
CO2(g) 1.35 -0.13 -1.47 CO2 Pressure 25.9 atm, phi 0.861
H2(g) -36.11 -39.22 -3.11 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766
O2(g) -11.07 -13.97 -2.91 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 37.44 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.98e-01 liters/mole
P * Vm / RT: 0.76133 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.57 3.739e+01 0.802 1.252e+00 2.007e+00 7.549e-01
H2O(g) -1.32 4.772e-02 0.665 1.999e-03 2.562e-03 5.624e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.928e-01 9.927e-01
----------------------------Description of solution----------------------------
pH = 3.174 Charge balance
pe = 14.899 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 267
Density (g/cm³) = 1.01296
Volume (L) = 1.03029
Activity of water = 0.983
Ionic strength = 6.895e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 9.928e-01
Temperature (°C) = 25.00
Pressure (atm) = 37.44
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.110073e+02
Total O = 5.748905e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.895e-04 6.701e-04 -3.161 -3.174 -0.012 0.00
OH- 1.581e-11 1.534e-11 -10.801 -10.814 -0.013 -3.98
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.208 -120.208 0.000 32.22
C(4) 9.928e-01
CO2 9.921e-01 9.922e-01 -0.003 -0.003 0.000 29.25
HCO3- 6.895e-04 6.696e-04 -3.161 -3.174 -0.013 24.71
CO3-2 5.509e-11 4.897e-11 -10.259 -10.310 -0.051 -4.96
H(0) 9.690e-40
H2 4.845e-40 4.846e-40 -39.315 -39.315 0.000 28.59
O(0) 3.178e-14
O2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 30.35
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 37 atm)
CH4(g) -117.34 -120.21 -2.86 CH4
CO2(g) 1.48 -0.00 -1.48 CO2 Pressure 37.4 atm, phi 0.802
H2(g) -36.20 -39.31 -3.12 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665
O2(g) -10.89 -13.80 -2.91 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 47.25 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.52e-01 liters/mole
P * Vm / RT: 0.67956 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.67 4.720e+01 0.752 2.007e+00 2.839e+00 8.316e-01
H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.315e-03 7.534e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.161e+00 1.161e+00
----------------------------Description of solution----------------------------
pH = 3.138 Charge balance
pe = 14.921 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 289
Density (g/cm³) = 1.01569
Volume (L) = 1.03481
Activity of water = 0.980
Ionic strength = 7.489e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.161e+00
Temperature (°C) = 25.00
Pressure (atm) = 47.25
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.110058e+02
Total O = 5.782519e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.489e-04 7.271e-04 -3.126 -3.138 -0.013 0.00
OH- 1.467e-11 1.423e-11 -10.833 -10.847 -0.014 -3.94
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.039 -120.039 0.000 32.22
C(4) 1.161e+00
CO2 1.160e+00 1.161e+00 0.065 0.065 0.000 29.29
HCO3- 7.489e-04 7.264e-04 -3.126 -3.139 -0.013 24.72
CO3-2 5.600e-11 4.955e-11 -10.252 -10.305 -0.053 -4.86
H(0) 1.018e-39
H2 5.089e-40 5.090e-40 -39.293 -39.293 0.000 28.58
O(0) 2.805e-14
O2 1.402e-14 1.403e-14 -13.853 -13.853 0.000 30.33
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 47 atm)
CH4(g) -117.17 -120.04 -2.87 CH4
CO2(g) 1.55 0.06 -1.49 CO2 Pressure 47.2 atm, phi 0.752
H2(g) -36.17 -39.29 -3.12 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578
O2(g) -10.94 -13.85 -2.92 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 54.94 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.68e-01 liters/mole
P * Vm / RT: 0.60090 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.74 5.487e+01 0.713 2.839e+00 3.733e+00 8.937e-01
H2O(g) -1.20 6.325e-02 0.506 3.315e-03 4.302e-03 9.868e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.268e+00 1.267e+00
----------------------------Description of solution----------------------------
pH = 3.118 Charge balance
pe = 14.964 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 303
Density (g/cm³) = 1.01745
Volume (L) = 1.03760
Activity of water = 0.978
Ionic strength = 7.851e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.268e+00
Temperature (°C) = 25.00
Pressure (atm) = 54.94
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110038e+02
Total O = 5.803687e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.851e-04 7.617e-04 -3.105 -3.118 -0.013 0.00
OH- 1.409e-11 1.365e-11 -10.851 -10.865 -0.014 -3.91
H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.181 -120.181 0.000 32.22
C(4) 1.268e+00
CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 29.32
HCO3- 7.851e-04 7.609e-04 -3.105 -3.119 -0.014 24.73
CO3-2 5.666e-11 5.000e-11 -10.247 -10.301 -0.054 -4.79
H(0) 9.113e-40
H2 4.556e-40 4.557e-40 -39.341 -39.341 0.000 28.58
O(0) 3.431e-14
O2 1.715e-14 1.716e-14 -13.766 -13.766 0.000 30.32
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 55 atm)
CH4(g) -117.31 -120.18 -2.87 CH4
CO2(g) 1.59 0.10 -1.49 CO2 Pressure 54.9 atm, phi 0.713
H2(g) -36.21 -39.34 -3.13 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506
O2(g) -10.84 -13.77 -2.92 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 60.35 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.14e-01 liters/mole
P * Vm / RT: 0.52740 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.78 6.028e+01 0.684 3.733e+00 4.672e+00 9.393e-01
H2O(g) -1.14 7.177e-02 0.447 4.302e-03 5.562e-03 1.260e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.328e+00 1.328e+00
----------------------------Description of solution----------------------------
pH = 3.107 Charge balance
pe = 14.998 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 311
Density (g/cm³) = 1.01848
Volume (L) = 1.03915
Activity of water = 0.977
Ionic strength = 8.056e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.328e+00
Temperature (°C) = 25.00
Pressure (atm) = 60.35
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.110013e+02
Total O = 5.815699e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.056e-04 7.813e-04 -3.094 -3.107 -0.013 0.00
OH- 1.379e-11 1.335e-11 -10.860 -10.874 -0.014 -3.89
H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.353 -120.353 0.000 32.22
C(4) 1.328e+00
CO2 1.328e+00 1.328e+00 0.123 0.123 0.000 29.34
HCO3- 8.056e-04 7.805e-04 -3.094 -3.108 -0.014 24.74
CO3-2 5.711e-11 5.032e-11 -10.243 -10.298 -0.055 -4.74
H(0) 8.120e-40
H2 4.060e-40 4.061e-40 -39.391 -39.391 0.000 28.58
O(0) 4.263e-14
O2 2.132e-14 2.132e-14 -13.671 -13.671 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 60 atm)
CH4(g) -117.48 -120.35 -2.88 CH4
CO2(g) 1.62 0.12 -1.49 CO2 Pressure 60.3 atm, phi 0.684
H2(g) -36.26 -39.39 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447
O2(g) -10.75 -13.67 -2.92 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 63.63 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.77e-01 liters/mole
P * Vm / RT: 0.46038 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.80 6.355e+01 0.666 4.672e+00 5.642e+00 9.701e-01
H2O(g) -1.10 8.035e-02 0.400 5.562e-03 7.133e-03 1.571e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.358e+00 1.358e+00
----------------------------Description of solution----------------------------
pH = 3.102 Charge balance
pe = 15.015 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 315
Density (g/cm³) = 1.01902
Volume (L) = 1.03987
Activity of water = 0.977
Ionic strength = 8.158e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.358e+00
Temperature (°C) = 25.00
Pressure (atm) = 63.63
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.109982e+02
Total O = 5.821529e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.158e-04 7.910e-04 -3.088 -3.102 -0.013 0.00
OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.88
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.431 -120.431 0.000 32.22
C(4) 1.358e+00
CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 29.36
HCO3- 8.158e-04 7.903e-04 -3.088 -3.102 -0.014 24.74
CO3-2 5.738e-11 5.052e-11 -10.241 -10.297 -0.055 -4.71
H(0) 7.698e-40
H2 3.849e-40 3.850e-40 -39.415 -39.415 0.000 28.58
O(0) 4.705e-14
O2 2.353e-14 2.353e-14 -13.628 -13.628 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 64 atm)
CH4(g) -117.55 -120.43 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 63.5 atm, phi 0.666
H2(g) -36.28 -39.41 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400
O2(g) -10.70 -13.63 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.06 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.51e-01 liters/mole
P * Vm / RT: 0.40047 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.497e+01 0.658 5.642e+00 6.631e+00 9.892e-01
H2O(g) -1.05 8.865e-02 0.363 7.133e-03 9.048e-03 1.915e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.369e+00 1.369e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 15.006 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 316
Density (g/cm³) = 1.01922
Volume (L) = 1.04009
Activity of water = 0.977
Ionic strength = 8.196e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.369e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.06
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 43
Total H = 1.109943e+02
Total O = 5.823499e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.196e-04 7.947e-04 -3.086 -3.100 -0.013 0.00
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.341 -120.341 0.000 32.22
C(4) 1.369e+00
CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 29.36
HCO3- 8.196e-04 7.939e-04 -3.086 -3.100 -0.014 24.74
CO3-2 5.749e-11 5.060e-11 -10.240 -10.296 -0.055 -4.70
H(0) 8.082e-40
H2 4.041e-40 4.042e-40 -39.394 -39.393 0.000 28.58
O(0) 4.255e-14
O2 2.127e-14 2.128e-14 -13.672 -13.672 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.46 -120.34 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.658
H2(g) -36.26 -39.39 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363
O2(g) -10.75 -13.67 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.20 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.31e-01 liters/mole
P * Vm / RT: 0.34873 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.510e+01 0.657 6.631e+00 7.630e+00 9.992e-01
H2O(g) -1.01 9.666e-02 0.333 9.048e-03 1.133e-02 2.281e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.370e+00 1.370e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 15.010 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 317
Density (g/cm³) = 1.01924
Volume (L) = 1.04007
Activity of water = 0.977
Ionic strength = 8.199e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.370e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.20
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 43
Total H = 1.109898e+02
Total O = 5.823440e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.199e-04 7.950e-04 -3.086 -3.100 -0.013 0.00
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.371 -120.371 0.000 32.22
C(4) 1.370e+00
CO2 1.369e+00 1.369e+00 0.136 0.137 0.000 29.36
HCO3- 8.199e-04 7.942e-04 -3.086 -3.100 -0.014 24.74
CO3-2 5.750e-11 5.061e-11 -10.240 -10.296 -0.055 -4.70
H(0) 7.941e-40
H2 3.970e-40 3.971e-40 -39.401 -39.401 0.000 28.58
O(0) 4.406e-14
O2 2.203e-14 2.203e-14 -13.657 -13.657 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.49 -120.37 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657
H2(g) -36.27 -39.40 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333
O2(g) -10.73 -13.66 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.16e-01 liters/mole
P * Vm / RT: 0.30820 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.508e+01 0.657 7.630e+00 8.631e+00 1.001e+00
H2O(g) -0.98 1.053e-01 0.305 1.133e-02 1.397e-02 2.638e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.370e+00 1.369e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 15.011 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 317
Density (g/cm³) = 1.01923
Volume (L) = 1.04001
Activity of water = 0.977
Ionic strength = 8.197e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.370e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.19
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 47
Total H = 1.109845e+02
Total O = 5.823052e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.197e-04 7.948e-04 -3.086 -3.100 -0.013 0.00
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.385 -120.385 0.000 32.22
C(4) 1.370e+00
CO2 1.369e+00 1.369e+00 0.136 0.136 0.000 29.36
HCO3- 8.197e-04 7.940e-04 -3.086 -3.100 -0.014 24.74
CO3-2 5.750e-11 5.061e-11 -10.240 -10.296 -0.055 -4.70
H(0) 7.879e-40
H2 3.939e-40 3.940e-40 -39.405 -39.404 0.000 28.58
O(0) 4.476e-14
O2 2.238e-14 2.238e-14 -13.650 -13.650 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.51 -120.38 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657
H2(g) -36.27 -39.40 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.305
O2(g) -10.72 -13.65 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.17 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.04e-01 liters/mole
P * Vm / RT: 0.27605 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.506e+01 0.657 8.631e+00 9.632e+00 1.001e+00
H2O(g) -0.94 1.148e-01 0.280 1.397e-02 1.700e-02 3.028e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.368e+00 1.368e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 15.004 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 316
Density (g/cm³) = 1.01921
Volume (L) = 1.03991
Activity of water = 0.977
Ionic strength = 8.193e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.368e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.17
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 42
Total H = 1.109784e+02
Total O = 5.822472e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.193e-04 7.944e-04 -3.087 -3.100 -0.013 0.00
OH- 1.361e-11 1.318e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.329 -120.329 0.000 32.22
C(4) 1.368e+00
CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 29.36
HCO3- 8.193e-04 7.936e-04 -3.087 -3.100 -0.014 24.74
CO3-2 5.750e-11 5.061e-11 -10.240 -10.296 -0.055 -4.70
H(0) 8.140e-40
H2 4.070e-40 4.071e-40 -39.390 -39.390 0.000 28.58
O(0) 4.193e-14
O2 2.096e-14 2.097e-14 -13.679 -13.678 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.45 -120.33 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657
H2(g) -36.26 -39.39 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280
O2(g) -10.75 -13.68 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.39e-02 liters/mole
P * Vm / RT: 0.24994 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.503e+01 0.656 9.632e+00 1.063e+01 1.002e+00
H2O(g) -0.90 1.251e-01 0.257 1.700e-02 2.045e-02 3.460e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.366e+00 1.366e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 14.989 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 316
Density (g/cm³) = 1.01918
Volume (L) = 1.03979
Activity of water = 0.977
Ionic strength = 8.188e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.366e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.15
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.109715e+02
Total O = 5.821720e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.188e-04 7.939e-04 -3.087 -3.100 -0.013 0.00
OH- 1.362e-11 1.319e-11 -10.866 -10.880 -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 -120.214 -120.214 0.000 32.22
C(4) 1.366e+00
CO2 1.365e+00 1.366e+00 0.135 0.135 0.000 29.36
HCO3- 8.188e-04 7.931e-04 -3.087 -3.101 -0.014 24.74
CO3-2 5.749e-11 5.061e-11 -10.240 -10.296 -0.055 -4.70
H(0) 8.700e-40
H2 4.350e-40 4.351e-40 -39.361 -39.361 0.000 28.58
O(0) 3.671e-14
O2 1.835e-14 1.836e-14 -13.736 -13.736 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.33 -120.21 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.656
H2(g) -36.23 -39.36 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257
O2(g) -10.81 -13.74 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.58e-02 liters/mole
P * Vm / RT: 0.22830 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.500e+01 0.655 1.063e+01 1.164e+01 1.002e+00
H2O(g) -0.87 1.362e-01 0.236 2.045e-02 2.439e-02 3.930e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.364e+00 1.363e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 14.986 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 316
Density (g/cm³) = 1.01915
Volume (L) = 1.03965
Activity of water = 0.977
Ionic strength = 8.181e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.364e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.14
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 45
Total H = 1.109637e+02
Total O = 5.820857e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.181e-04 7.932e-04 -3.087 -3.101 -0.013 0.00
OH- 1.364e-11 1.320e-11 -10.865 -10.879 -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 -120.189 -120.189 0.000 32.22
C(4) 1.364e+00
CO2 1.363e+00 1.363e+00 0.135 0.135 0.000 29.36
HCO3- 8.181e-04 7.924e-04 -3.087 -3.101 -0.014 24.74
CO3-2 5.749e-11 5.061e-11 -10.240 -10.296 -0.055 -4.70
H(0) 8.827e-40
H2 4.413e-40 4.414e-40 -39.355 -39.355 0.000 28.58
O(0) 3.567e-14
O2 1.783e-14 1.784e-14 -13.749 -13.749 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.31 -120.19 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 65.0 atm, phi 0.655
H2(g) -36.22 -39.36 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236
O2(g) -10.82 -13.75 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.89e-02 liters/mole
P * Vm / RT: 0.21010 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.497e+01 0.655 1.164e+01 1.264e+01 1.002e+00
H2O(g) -0.83 1.482e-01 0.217 2.439e-02 2.882e-02 4.439e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.362e+00 1.361e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 14.975 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 316
Density (g/cm³) = 1.01912
Volume (L) = 1.03951
Activity of water = 0.977
Ionic strength = 8.174e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.362e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.12
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 48
Total H = 1.109548e+02
Total O = 5.819957e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.174e-04 7.926e-04 -3.088 -3.101 -0.013 0.00
OH- 1.365e-11 1.321e-11 -10.865 -10.879 -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 -120.105 -120.104 0.000 32.22
C(4) 1.362e+00
CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 29.36
HCO3- 8.174e-04 7.918e-04 -3.088 -3.101 -0.014 24.74
CO3-2 5.749e-11 5.061e-11 -10.240 -10.296 -0.055 -4.70
H(0) 9.273e-40
H2 4.637e-40 4.638e-40 -39.334 -39.334 0.000 28.58
O(0) 3.232e-14
O2 1.616e-14 1.616e-14 -13.792 -13.791 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.22 -120.10 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 65.0 atm, phi 0.655
H2(g) -36.20 -39.33 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217
O2(g) -10.86 -13.79 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.31e-02 liters/mole
P * Vm / RT: 0.19457 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.493e+01 0.654 1.264e+01 1.364e+01 1.002e+00
H2O(g) -0.79 1.609e-01 0.200 2.882e-02 3.381e-02 4.983e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.360e+00 1.359e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 15.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 315
Density (g/cm³) = 1.01910
Volume (L) = 1.03936
Activity of water = 0.977
Ionic strength = 8.169e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.360e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.10
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.109448e+02
Total O = 5.819096e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.169e-04 7.921e-04 -3.088 -3.101 -0.013 0.00
OH- 1.365e-11 1.322e-11 -10.865 -10.879 -0.014 -3.87
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.310 -120.310 0.000 32.22
C(4) 1.360e+00
CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 29.36
HCO3- 8.169e-04 7.913e-04 -3.088 -3.102 -0.014 24.74
CO3-2 5.748e-11 5.061e-11 -10.240 -10.296 -0.055 -4.70
H(0) 8.241e-40
H2 4.120e-40 4.121e-40 -39.385 -39.385 0.000 28.58
O(0) 4.093e-14
O2 2.047e-14 2.047e-14 -13.689 -13.689 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.43 -120.31 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654
H2(g) -36.25 -39.38 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200
O2(g) -10.76 -13.69 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.07 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.81e-02 liters/mole
P * Vm / RT: 0.18117 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.490e+01 0.654 1.364e+01 1.464e+01 1.001e+00
H2O(g) -0.76 1.745e-01 0.184 3.381e-02 3.937e-02 5.560e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.359e+00 1.358e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 15.019 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 315
Density (g/cm³) = 1.01909
Volume (L) = 1.03924
Activity of water = 0.977
Ionic strength = 8.167e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.359e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.07
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.109337e+02
Total O = 5.818351e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.167e-04 7.919e-04 -3.088 -3.101 -0.013 0.00
OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.87
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.462 -120.462 0.000 32.22
C(4) 1.359e+00
CO2 1.358e+00 1.359e+00 0.133 0.133 0.000 29.36
HCO3- 8.167e-04 7.911e-04 -3.088 -3.102 -0.014 24.74
CO3-2 5.748e-11 5.061e-11 -10.240 -10.296 -0.055 -4.70
H(0) 7.552e-40
H2 3.776e-40 3.777e-40 -39.423 -39.423 0.000 28.58
O(0) 4.874e-14
O2 2.437e-14 2.437e-14 -13.613 -13.613 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.58 -120.46 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654
H2(g) -36.29 -39.42 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184
O2(g) -10.69 -13.61 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 70.61 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.38e-02 liters/mole
P * Vm / RT: 0.18412 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.85 7.041e+01 0.612 1.464e+01 1.563e+01 9.891e-01
H2O(g) -0.69 2.034e-01 0.159 3.937e-02 4.516e-02 5.797e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.370e+00 1.369e+00
----------------------------Description of solution----------------------------
pH = 3.099 Charge balance
pe = 15.026 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 317
Density (g/cm³) = 1.01945
Volume (L) = 1.03924
Activity of water = 0.977
Ionic strength = 8.221e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.370e+00
Temperature (°C) = 25.00
Pressure (atm) = 70.61
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 38
Total H = 1.109221e+02
Total O = 5.819959e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.221e-04 7.971e-04 -3.085 -3.099 -0.013 0.00
OH- 1.363e-11 1.320e-11 -10.865 -10.879 -0.014 -3.85
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.499 -120.499 0.000 32.22
C(4) 1.370e+00
CO2 1.370e+00 1.370e+00 0.137 0.137 0.000 29.39
HCO3- 8.221e-04 7.963e-04 -3.085 -3.099 -0.014 24.75
CO3-2 5.788e-11 5.094e-11 -10.237 -10.293 -0.055 -4.65
H(0) 7.344e-40
H2 3.672e-40 3.673e-40 -39.435 -39.435 0.000 28.57
O(0) 5.092e-14
O2 2.546e-14 2.547e-14 -13.594 -13.594 0.000 30.30
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 71 atm)
CH4(g) -117.62 -120.50 -2.88 CH4
CO2(g) 1.63 0.14 -1.50 CO2 Pressure 70.4 atm, phi 0.612
H2(g) -36.30 -39.43 -3.14 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159
O2(g) -10.66 -13.59 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 80.46 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.00e-02 liters/mole
P * Vm / RT: 0.19734 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.90 8.021e+01 0.551 1.563e+01 1.661e+01 9.823e-01
H2O(g) -0.61 2.476e-01 0.131 4.516e-02 5.128e-02 6.113e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.388e+00 1.387e+00
----------------------------Description of solution----------------------------
pH = 3.094 Charge balance
pe = 15.019 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 321
Density (g/cm³) = 1.02007
Volume (L) = 1.03926
Activity of water = 0.976
Ionic strength = 8.312e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.388e+00
Temperature (°C) = 25.00
Pressure (atm) = 80.46
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 43
Total H = 1.109099e+02
Total O = 5.822882e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.312e-04 8.058e-04 -3.080 -3.094 -0.013 0.00
OH- 1.360e-11 1.316e-11 -10.866 -10.881 -0.014 -3.82
H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.01
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.402 -120.402 0.000 32.22
C(4) 1.388e+00
CO2 1.387e+00 1.388e+00 0.142 0.142 0.000 29.43
HCO3- 8.312e-04 8.050e-04 -3.080 -3.094 -0.014 24.76
CO3-2 5.859e-11 5.153e-11 -10.232 -10.288 -0.056 -4.56
H(0) 7.681e-40
H2 3.841e-40 3.841e-40 -39.416 -39.416 0.000 28.57
O(0) 4.557e-14
O2 2.279e-14 2.279e-14 -13.642 -13.642 0.000 30.28
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 80 atm)
CH4(g) -117.51 -120.40 -2.89 CH4
CO2(g) 1.65 0.14 -1.50 CO2 Pressure 80.2 atm, phi 0.551
H2(g) -36.27 -39.42 -3.14 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131
O2(g) -10.71 -13.64 -2.94 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 94.76 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.67e-02 liters/mole
P * Vm / RT: 0.21947 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.445e+01 0.484 1.661e+01 1.759e+01 9.768e-01
H2O(g) -0.51 3.098e-01 0.106 5.128e-02 5.770e-02 6.419e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.412e+00 1.410e+00
----------------------------Description of solution----------------------------
pH = 3.087 Charge balance
pe = 15.026 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 326
Density (g/cm³) = 1.02093
Volume (L) = 1.03927
Activity of water = 0.976
Ionic strength = 8.438e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.412e+00
Temperature (°C) = 25.00
Pressure (atm) = 94.76
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 49
Total H = 1.108970e+02
Total O = 5.826871e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.438e-04 8.179e-04 -3.074 -3.087 -0.014 0.00
OH- 1.357e-11 1.313e-11 -10.867 -10.882 -0.014 -3.77
H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.411 -120.410 0.000 32.22
C(4) 1.412e+00
CO2 1.411e+00 1.411e+00 0.149 0.150 0.000 29.49
HCO3- 8.438e-04 8.170e-04 -3.074 -3.088 -0.014 24.77
CO3-2 5.962e-11 5.240e-11 -10.225 -10.281 -0.056 -4.44
H(0) 7.528e-40
H2 3.764e-40 3.765e-40 -39.424 -39.424 0.000 28.56
O(0) 4.601e-14
O2 2.300e-14 2.301e-14 -13.638 -13.638 0.000 30.26
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 95 atm)
CH4(g) -117.51 -120.41 -2.90 CH4
CO2(g) 1.66 0.15 -1.51 CO2 Pressure 94.5 atm, phi 0.484
H2(g) -36.28 -39.42 -3.15 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106
O2(g) -10.70 -13.64 -2.94 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 114.55 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.37e-02 liters/mole
P * Vm / RT: 0.25138 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.142e+02 0.419 1.759e+01 1.856e+01 9.711e-01
H2O(g) -0.40 3.957e-01 0.084 5.770e-02 6.435e-02 6.649e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.441e+00 1.439e+00
----------------------------Description of solution----------------------------
pH = 3.079 Charge balance
pe = 15.032 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 332
Density (g/cm³) = 1.02206
Volume (L) = 1.03924
Activity of water = 0.975
Ionic strength = 8.605e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.441e+00
Temperature (°C) = 25.00
Pressure (atm) = 114.55
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 62
Total H = 1.108837e+02
Total O = 5.831992e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.605e-04 8.338e-04 -3.065 -3.079 -0.014 0.00
OH- 1.354e-11 1.310e-11 -10.868 -10.883 -0.014 -3.70
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.399 -120.399 0.000 32.22
C(4) 1.441e+00
CO2 1.440e+00 1.440e+00 0.158 0.158 0.000 29.56
HCO3- 8.605e-04 8.329e-04 -3.065 -3.079 -0.014 24.79
CO3-2 6.107e-11 5.361e-11 -10.214 -10.271 -0.057 -4.26
H(0) 7.423e-40
H2 3.712e-40 3.712e-40 -39.430 -39.430 0.000 28.55
O(0) 4.535e-14
O2 2.267e-14 2.268e-14 -13.644 -13.644 0.000 30.24
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 115 atm)
CH4(g) -117.49 -120.40 -2.91 CH4
CO2(g) 1.68 0.16 -1.52 CO2 Pressure 114.2 atm, phi 0.419
H2(g) -36.27 -39.43 -3.16 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084
O2(g) -10.69 -13.64 -2.95 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 141.05 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.10e-02 liters/mole
P * Vm / RT: 0.29419 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.15 1.405e+02 0.360 1.856e+01 1.953e+01 9.650e-01
H2O(g) -0.29 5.120e-01 0.066 6.435e-02 7.113e-02 6.786e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.476e+00 1.474e+00
----------------------------Description of solution----------------------------
pH = 3.068 Charge balance
pe = 15.027 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 340
Density (g/cm³) = 1.02353
Volume (L) = 1.03914
Activity of water = 0.975
Ionic strength = 8.819e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.476e+00
Temperature (°C) = 25.00
Pressure (atm) = 141.05
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 74
Total H = 1.108702e+02
Total O = 5.838306e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.819e-04 8.542e-04 -3.055 -3.068 -0.014 0.00
OH- 1.351e-11 1.307e-11 -10.869 -10.884 -0.015 -3.61
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.96
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.276 -120.276 0.000 32.22
C(4) 1.476e+00
CO2 1.475e+00 1.475e+00 0.169 0.169 0.000 29.67
HCO3- 8.819e-04 8.533e-04 -3.055 -3.069 -0.014 24.81
CO3-2 6.303e-11 5.526e-11 -10.200 -10.258 -0.057 -4.03
H(0) 7.757e-40
H2 3.878e-40 3.879e-40 -39.411 -39.411 0.000 28.54
O(0) 3.924e-14
O2 1.962e-14 1.962e-14 -13.707 -13.707 0.000 30.20
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 141 atm)
CH4(g) -117.35 -120.28 -2.92 CH4
CO2(g) 1.70 0.17 -1.54 CO2 Pressure 140.5 atm, phi 0.360
H2(g) -36.24 -39.41 -3.17 H2
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066
O2(g) -10.74 -13.71 -2.97 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 175.72 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.86e-02 liters/mole
P * Vm / RT: 0.34929 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.24 1.751e+02 0.310 1.953e+01 2.048e+01 9.588e-01
H2O(g) -0.18 6.661e-01 0.052 7.113e-02 7.794e-02 6.809e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.517e+00 1.515e+00
----------------------------Description of solution----------------------------
pH = 3.055 Charge balance
pe = 15.655 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 351
Density (g/cm³) = 1.02537
Volume (L) = 1.03892
Activity of water = 0.974
Ionic strength = 9.090e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.517e+00
Temperature (°C) = 25.00
Pressure (atm) = 175.72
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 56
Total H = 1.108566e+02
Total O = 5.845859e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.090e-04 8.802e-04 -3.041 -3.055 -0.014 0.00
OH- 1.350e-11 1.305e-11 -10.870 -10.884 -0.015 -3.49
H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 17.93
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.205 -125.205 0.000 32.22
C(4) 1.517e+00
CO2 1.516e+00 1.517e+00 0.181 0.181 0.000 29.80
HCO3- 9.090e-04 8.792e-04 -3.041 -3.056 -0.014 24.84
CO3-2 6.565e-11 5.745e-11 -10.183 -10.241 -0.058 -3.74
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.659 -40.659 0.000 28.53
O(0) 1.138e-11
O2 5.690e-12 5.691e-12 -11.245 -11.245 0.000 30.15
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 176 atm)
CH4(g) -122.26 -125.21 -2.94 CH4
CO2(g) 1.73 0.18 -1.55 CO2 Pressure 175.1 atm, phi 0.310
H2(g) -37.47 -40.66 -3.19 H2
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052
O2(g) -8.26 -11.24 -2.99 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 220.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.65e-02 liters/mole
P * Vm / RT: 0.41844 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.195e+02 0.270 2.048e+01 2.144e+01 9.526e-01
H2O(g) -0.06 8.665e-01 0.041 7.794e-02 8.464e-02 6.697e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.565e+00 1.563e+00
----------------------------Description of solution----------------------------
pH = 3.040 Charge balance
pe = 15.669 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 364
Density (g/cm³) = 1.02764
Volume (L) = 1.03854
Activity of water = 0.973
Ionic strength = 9.431e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.565e+00
Temperature (°C) = 25.00
Pressure (atm) = 220.33
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.108432e+02
Total O = 5.854676e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.431e-04 9.128e-04 -3.025 -3.040 -0.014 0.00
OH- 1.351e-11 1.306e-11 -10.869 -10.884 -0.015 -3.34
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.89
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.212 -125.212 0.000 32.22
C(4) 1.565e+00
CO2 1.564e+00 1.564e+00 0.194 0.194 0.000 29.97
HCO3- 9.431e-04 9.118e-04 -3.025 -3.040 -0.015 24.88
CO3-2 6.909e-11 6.035e-11 -10.161 -10.219 -0.059 -3.37
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.679 -40.679 0.000 28.51
O(0) 1.137e-11
O2 5.685e-12 5.686e-12 -11.245 -11.245 0.000 30.09
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 220 atm)
CH4(g) -122.24 -125.21 -2.97 CH4
CO2(g) 1.77 0.19 -1.58 CO2 Pressure 219.5 atm, phi 0.270
H2(g) -37.47 -40.68 -3.21 H2
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041
O2(g) -8.24 -11.25 -3.01 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 277.08 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.45e-02 liters/mole
P * Vm / RT: 0.50390 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.760e+02 0.238 2.144e+01 2.238e+01 9.465e-01
H2O(g) 0.05 1.123e+00 0.033 8.464e-02 9.107e-02 6.427e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.619e+00 1.616e+00
----------------------------Description of solution----------------------------
pH = 3.021 Charge balance
pe = 15.687 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 380
Density (g/cm³) = 1.03040
Volume (L) = 1.03793
Activity of water = 0.972
Ionic strength = 9.859e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.619e+00
Temperature (°C) = 25.00
Pressure (atm) = 277.08
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.108303e+02
Total O = 5.864733e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.859e-04 9.536e-04 -3.006 -3.021 -0.014 0.00
OH- 1.355e-11 1.308e-11 -10.868 -10.883 -0.015 -3.16
H2O 5.551e+01 9.725e-01 1.744 -0.012 0.000 17.85
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.224 -125.223 0.000 32.22
C(4) 1.619e+00
CO2 1.618e+00 1.618e+00 0.209 0.209 0.000 30.18
HCO3- 9.859e-04 9.525e-04 -3.006 -3.021 -0.015 24.93
CO3-2 7.361e-11 6.413e-11 -10.133 -10.193 -0.060 -2.91
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.705 -40.705 0.000 28.48
O(0) 1.136e-11
O2 5.682e-12 5.683e-12 -11.246 -11.245 0.000 30.02
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 277 atm)
CH4(g) -122.22 -125.22 -3.00 CH4
CO2(g) 1.82 0.21 -1.61 CO2 Pressure 276.0 atm, phi 0.238
H2(g) -37.46 -40.71 -3.24 H2
H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033
O2(g) -8.21 -11.25 -3.04 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 348.75 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.27e-02 liters/mole
P * Vm / RT: 0.60859 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.54 3.473e+02 0.215 2.238e+01 2.332e+01 9.410e-01
H2O(g) 0.16 1.445e+00 0.027 9.107e-02 9.704e-02 5.974e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.678e+00 1.675e+00
----------------------------Description of solution----------------------------
pH = 2.998 Charge balance
pe = 15.708 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 401
Density (g/cm³) = 1.03372
Volume (L) = 1.03701
Activity of water = 0.971
Ionic strength = 1.039e-03
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.678e+00
Temperature (°C) = 25.00
Pressure (atm) = 348.75
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.108184e+02
Total O = 5.875930e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.039e-03 1.005e-03 -2.983 -2.998 -0.015 0.00
OH- 1.362e-11 1.314e-11 -10.866 -10.881 -0.016 -2.93
H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.80
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.242 -125.241 0.000 32.22
C(4) 1.678e+00
CO2 1.677e+00 1.677e+00 0.225 0.225 0.000 30.43
HCO3- 1.039e-03 1.003e-03 -2.983 -2.998 -0.015 25.00
CO3-2 7.954e-11 6.909e-11 -10.099 -10.161 -0.061 -2.35
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.738 -40.738 0.000 28.46
O(0) 1.138e-11
O2 5.689e-12 5.690e-12 -11.245 -11.245 0.000 29.93
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 349 atm)
CH4(g) -122.20 -125.24 -3.04 CH4
CO2(g) 1.87 0.22 -1.65 CO2 Pressure 347.3 atm, phi 0.215
H2(g) -37.46 -40.74 -3.28 H2
H2O(g) -1.41 -0.01 1.39 H2O Pressure 1.4 atm, phi 0.027
O2(g) -8.17 -11.24 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 438.95 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.10e-02 liters/mole
P * Vm / RT: 0.73638 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.64 4.371e+02 0.200 2.332e+01 2.426e+01 9.368e-01
H2O(g) 0.27 1.844e+00 0.023 9.704e-02 1.024e-01 5.311e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.742e+00 1.738e+00
----------------------------Description of solution----------------------------
pH = 2.971 Charge balance
pe = 15.734 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 427
Density (g/cm³) = 1.03768
Volume (L) = 1.03564
Activity of water = 0.970
Ionic strength = 1.107e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.742e+00
Temperature (°C) = 25.00
Pressure (atm) = 438.95
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.108077e+02
Total O = 5.888040e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.107e-03 1.069e-03 -2.956 -2.971 -0.015 0.00
OH- 1.373e-11 1.323e-11 -10.862 -10.878 -0.016 -2.67
H2O 5.551e+01 9.704e-01 1.744 -0.013 0.000 17.73
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.266 -125.266 0.000 32.22
C(4) 1.742e+00
CO2 1.740e+00 1.741e+00 0.241 0.241 0.000 30.72
HCO3- 1.107e-03 1.068e-03 -2.956 -2.971 -0.016 25.07
CO3-2 8.736e-11 7.560e-11 -10.059 -10.121 -0.063 -1.68
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.780 -40.780 0.000 28.42
O(0) 1.139e-11
O2 5.695e-12 5.697e-12 -11.244 -11.244 0.000 29.83
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 439 atm)
CH4(g) -122.17 -125.27 -3.09 CH4
CO2(g) 1.94 0.24 -1.70 CO2 Pressure 437.1 atm, phi 0.200
H2(g) -37.46 -40.78 -3.32 H2
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.8 atm, phi 0.023
O2(g) -8.12 -11.24 -3.12 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 552.61 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.95e-02 liters/mole
P * Vm / RT: 0.89263 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.74 5.503e+02 0.191 2.426e+01 2.520e+01 9.349e-01
H2O(g) 0.37 2.331e+00 0.019 1.024e-01 1.068e-01 4.402e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.807e+00 1.803e+00
----------------------------Description of solution----------------------------
pH = 2.939 Charge balance
pe = 15.763 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 460
Density (g/cm³) = 1.04238
Volume (L) = 1.03365
Activity of water = 0.969
Ionic strength = 1.194e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.807e+00
Temperature (°C) = 25.00
Pressure (atm) = 552.61
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.107989e+02
Total O = 5.900625e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.194e-03 1.152e-03 -2.923 -2.939 -0.016 0.00
OH- 1.389e-11 1.337e-11 -10.857 -10.874 -0.017 -2.35
H2O 5.551e+01 9.693e-01 1.744 -0.014 0.000 17.65
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.299 -125.299 0.000 32.22
C(4) 1.807e+00
CO2 1.806e+00 1.806e+00 0.257 0.257 0.000 31.07
HCO3- 1.194e-03 1.150e-03 -2.923 -2.939 -0.016 25.16
CO3-2 9.777e-11 8.423e-11 -10.010 -10.075 -0.065 -0.87
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.832 -40.832 0.000 28.38
O(0) 1.140e-11
O2 5.699e-12 5.700e-12 -11.244 -11.244 0.000 29.71
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 553 atm)
CH4(g) -122.14 -125.30 -3.16 CH4
CO2(g) 2.02 0.26 -1.77 CO2 Pressure 550.3 atm, phi 0.191
H2(g) -37.45 -40.83 -3.38 H2
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019
O2(g) -8.06 -11.24 -3.18 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION_TEMPERATURE 2
50
USER_GRAPH 2
-headings 50C
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.18e+02 liters/mole
P * Vm / RT: 0.99847 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 0.191 0.000e+00 0.000e+00 0.000e+00
H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 6.632 Charge balance
pe = 9.262 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 0
Density (g/cm³) = 0.98799
Volume (L) = 1.01207
Activity of water = 1.000
Ionic strength = 2.341e-07
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 50.00
Pressure (atm) = 0.12
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26
Iterations = 15
Total H = 1.110033e+02
Total O = 5.550163e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83
H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23
H(0) 1.838e-35
H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59
O(0) 2.744e-15
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 0 atm)
H2(g) -31.90 -35.04 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998
O2(g) -11.83 -14.86 -3.03 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 17.05 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.44e+00 liters/mole
P * Vm / RT: 0.92366 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.23 1.691e+01 0.928 0.000e+00 6.903e-01 6.903e-01
H2O(g) -0.85 1.399e-01 0.873 4.591e-03 5.712e-03 1.120e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.097e-01 3.097e-01
----------------------------Description of solution----------------------------
pH = 3.396 Charge balance
pe = 12.489 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 260
Density (g/cm³) = 0.99462
Volume (L) = 1.01901
Activity of water = 0.995
Ionic strength = 4.110e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 3.097e-01
Temperature (°C) = 50.00
Pressure (atm) = 17.05
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.110010e+02
Total O = 5.611990e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.110e-04 4.014e-04 -3.386 -3.396 -0.010 0.00
OH- 1.409e-10 1.375e-10 -9.851 -9.862 -0.011 -3.83
H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.22
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -106.454 -106.454 0.000 32.22
C(4) 3.097e-01
CO2 3.093e-01 3.094e-01 -0.510 -0.510 0.000 24.93
HCO3- 4.110e-04 4.012e-04 -3.386 -3.397 -0.010 25.71
CO3-2 7.504e-11 6.815e-11 -10.125 -10.167 -0.042 -5.20
H(0) 1.871e-35
H2 9.354e-36 9.355e-36 -35.029 -35.029 0.000 28.58
O(0) 2.538e-15
O2 1.269e-15 1.269e-15 -14.897 -14.897 0.000 31.89
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 17 atm)
CH4(g) -103.46 -106.45 -3.00 CH4
CO2(g) 1.20 -0.51 -1.71 CO2 Pressure 16.9 atm, phi 0.928
H2(g) -31.89 -35.03 -3.14 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873
O2(g) -11.86 -14.90 -3.04 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 32.82 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.86e-01 liters/mole
P * Vm / RT: 0.84857 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.51 3.266e+01 0.864 6.903e-01 1.451e+00 7.611e-01
H2O(g) -0.79 1.614e-01 0.761 5.712e-03 7.175e-03 1.463e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.486e-01 5.486e-01
----------------------------Description of solution----------------------------
pH = 3.271 Charge balance
pe = 12.676 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 347
Density (g/cm³) = 0.99969
Volume (L) = 1.02433
Activity of water = 0.991
Ionic strength = 5.508e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 5.486e-01
Temperature (°C) = 50.00
Pressure (atm) = 32.82
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.109981e+02
Total O = 5.659619e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.508e-04 5.361e-04 -3.259 -3.271 -0.012 0.00
OH- 1.068e-10 1.039e-10 -9.971 -9.984 -0.012 -3.84
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.21
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -106.702 -106.702 0.000 32.22
C(4) 5.486e-01
CO2 5.481e-01 5.482e-01 -0.261 -0.261 0.000 25.10
HCO3- 5.508e-04 5.357e-04 -3.259 -3.271 -0.012 25.73
CO3-2 7.752e-11 6.939e-11 -10.111 -10.159 -0.048 -5.04
H(0) 1.388e-35
H2 6.939e-36 6.940e-36 -35.159 -35.159 0.000 28.57
O(0) 4.433e-15
O2 2.217e-15 2.217e-15 -14.654 -14.654 0.000 31.85
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 33 atm)
CH4(g) -103.70 -106.70 -3.00 CH4
CO2(g) 1.45 -0.26 -1.71 CO2 Pressure 32.7 atm, phi 0.864
H2(g) -32.01 -35.16 -3.15 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761
O2(g) -11.61 -14.65 -3.05 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 46.98 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.38e-01 liters/mole
P * Vm / RT: 0.77580 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.67 4.679e+01 0.809 1.451e+00 2.274e+00 8.230e-01
H2O(g) -0.73 1.861e-01 0.665 7.175e-03 9.048e-03 1.874e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.257e-01 7.255e-01
----------------------------Description of solution----------------------------
pH = 3.209 Charge balance
pe = 12.931 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 401
Density (g/cm³) = 1.00345
Volume (L) = 1.02822
Activity of water = 0.988
Ionic strength = 6.367e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.257e-01
Temperature (°C) = 50.00
Pressure (atm) = 46.98
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.109943e+02
Total O = 5.694827e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.367e-04 6.187e-04 -3.196 -3.209 -0.013 0.00
OH- 9.356e-11 9.079e-11 -10.029 -10.042 -0.013 -3.86
H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.20
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -108.131 -108.131 0.000 32.22
C(4) 7.257e-01
CO2 7.250e-01 7.251e-01 -0.140 -0.140 0.000 25.25
HCO3- 6.367e-04 6.182e-04 -3.196 -3.209 -0.013 25.75
CO3-2 7.940e-11 7.052e-11 -10.100 -10.152 -0.051 -4.90
H(0) 5.623e-36
H2 2.812e-36 2.812e-36 -35.551 -35.551 0.000 28.57
O(0) 2.609e-14
O2 1.305e-14 1.305e-14 -13.885 -13.884 0.000 31.82
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 47 atm)
CH4(g) -105.12 -108.13 -3.01 CH4
CO2(g) 1.58 -0.14 -1.72 CO2 Pressure 46.8 atm, phi 0.809
H2(g) -32.39 -35.55 -3.16 H2
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665
O2(g) -10.83 -13.88 -3.05 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 59.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.17e-01 liters/mole
P * Vm / RT: 0.70708 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.77 5.902e+01 0.762 2.274e+00 3.148e+00 8.733e-01
H2O(g) -0.67 2.138e-01 0.582 9.048e-03 1.140e-02 2.353e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.524e-01 8.522e-01
----------------------------Description of solution----------------------------
pH = 3.172 Charge balance
pe = 12.963 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 436
Density (g/cm³) = 1.00617
Volume (L) = 1.03094
Activity of water = 0.985
Ionic strength = 6.931e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 8.524e-01
Temperature (°C) = 50.00
Pressure (atm) = 59.24
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.109896e+02
Total O = 5.719922e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.931e-04 6.726e-04 -3.159 -3.172 -0.013 0.00
OH- 8.685e-11 8.417e-11 -10.061 -10.075 -0.014 -3.87
H2O 5.551e+01 9.855e-01 1.744 -0.006 0.000 18.19
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -108.030 -108.029 0.000 32.22
C(4) 8.524e-01
CO2 8.517e-01 8.518e-01 -0.070 -0.070 0.000 25.38
HCO3- 6.931e-04 6.720e-04 -3.159 -3.173 -0.013 25.77
CO3-2 8.090e-11 7.151e-11 -10.092 -10.146 -0.054 -4.78
H(0) 5.673e-36
H2 2.836e-36 2.837e-36 -35.547 -35.547 0.000 28.56
O(0) 2.491e-14
O2 1.246e-14 1.246e-14 -13.905 -13.905 0.000 31.79
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 59 atm)
CH4(g) -105.01 -108.03 -3.02 CH4
CO2(g) 1.65 -0.07 -1.72 CO2 Pressure 59.0 atm, phi 0.762
H2(g) -32.38 -35.55 -3.16 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.582
O2(g) -10.84 -13.90 -3.06 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 69.53 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.45e-01 liters/mole
P * Vm / RT: 0.64367 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.84 6.929e+01 0.724 3.148e+00 4.059e+00 9.117e-01
H2O(g) -0.61 2.440e-01 0.513 1.140e-02 1.429e-02 2.893e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.408e-01 9.405e-01
----------------------------Description of solution----------------------------
pH = 3.150 Charge balance
pe = 12.960 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 460
Density (g/cm³) = 1.00809
Volume (L) = 1.03278
Activity of water = 0.984
Ionic strength = 7.307e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 9.408e-01
Temperature (°C) = 50.00
Pressure (atm) = 69.53
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.109838e+02
Total O = 5.737297e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.307e-04 7.087e-04 -3.136 -3.150 -0.013 0.00
OH- 8.309e-11 8.046e-11 -10.080 -10.094 -0.014 -3.88
H2O 5.551e+01 9.840e-01 1.744 -0.007 0.000 18.18
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.791 -107.791 0.000 32.22
C(4) 9.408e-01
CO2 9.400e-01 9.402e-01 -0.027 -0.027 0.000 25.48
HCO3- 7.307e-04 7.080e-04 -3.136 -3.150 -0.014 25.79
CO3-2 8.209e-11 7.234e-11 -10.086 -10.141 -0.055 -4.68
H(0) 6.301e-36
H2 3.151e-36 3.151e-36 -35.502 -35.502 0.000 28.55
O(0) 1.972e-14
O2 9.862e-15 9.864e-15 -14.006 -14.006 0.000 31.77
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 70 atm)
CH4(g) -104.77 -107.79 -3.02 CH4
CO2(g) 1.70 -0.03 -1.73 CO2 Pressure 69.3 atm, phi 0.724
H2(g) -32.33 -35.50 -3.17 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513
O2(g) -10.94 -14.01 -3.07 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 78.00 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.99e-01 liters/mole
P * Vm / RT: 0.58632 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.89 7.772e+01 0.693 4.059e+00 4.999e+00 9.393e-01
H2O(g) -0.56 2.765e-01 0.455 1.429e-02 1.778e-02 3.487e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.002e+00 1.001e+00
----------------------------Description of solution----------------------------
pH = 3.135 Charge balance
pe = 13.022 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 476
Density (g/cm³) = 1.00945
Volume (L) = 1.03398
Activity of water = 0.983
Ionic strength = 7.562e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.002e+00
Temperature (°C) = 50.00
Pressure (atm) = 78.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.109769e+02
Total O = 5.749082e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.562e-04 7.330e-04 -3.121 -3.135 -0.014 0.00
OH- 8.086e-11 7.826e-11 -10.092 -10.106 -0.014 -3.89
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.17
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -108.145 -108.145 0.000 32.22
C(4) 1.002e+00
CO2 1.001e+00 1.001e+00 0.000 0.000 0.000 25.57
HCO3- 7.562e-04 7.323e-04 -3.121 -3.135 -0.014 25.80
CO3-2 8.304e-11 7.303e-11 -10.081 -10.136 -0.056 -4.60
H(0) 5.028e-36
H2 2.514e-36 2.514e-36 -35.600 -35.600 0.000 28.55
O(0) 3.040e-14
O2 1.520e-14 1.520e-14 -13.818 -13.818 0.000 31.75
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 78 atm)
CH4(g) -105.12 -108.14 -3.03 CH4
CO2(g) 1.73 0.00 -1.73 CO2 Pressure 77.7 atm, phi 0.693
H2(g) -32.43 -35.60 -3.17 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455
O2(g) -10.75 -13.82 -3.07 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 84.89 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.67e-01 liters/mole
P * Vm / RT: 0.53540 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.93 8.458e+01 0.668 4.999e+00 5.957e+00 9.584e-01
H2O(g) -0.51 3.110e-01 0.406 1.778e-02 2.191e-02 4.127e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.043e+00 1.043e+00
----------------------------Description of solution----------------------------
pH = 3.125 Charge balance
pe = 13.007 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 487
Density (g/cm³) = 1.01040
Volume (L) = 1.03474
Activity of water = 0.982
Ionic strength = 7.736e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.043e+00
Temperature (°C) = 50.00
Pressure (atm) = 84.89
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109686e+02
Total O = 5.756995e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.736e-04 7.497e-04 -3.111 -3.125 -0.014 0.00
OH- 7.948e-11 7.690e-11 -10.100 -10.114 -0.014 -3.90
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.17
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.932 -107.932 0.000 32.22
C(4) 1.043e+00
CO2 1.042e+00 1.043e+00 0.018 0.018 0.000 25.64
HCO3- 7.736e-04 7.489e-04 -3.111 -3.126 -0.014 25.81
CO3-2 8.380e-11 7.360e-11 -10.077 -10.133 -0.056 -4.54
H(0) 5.596e-36
H2 2.798e-36 2.798e-36 -35.553 -35.553 0.000 28.55
O(0) 2.418e-14
O2 1.209e-14 1.209e-14 -13.918 -13.918 0.000 31.74
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 85 atm)
CH4(g) -104.90 -107.93 -3.03 CH4
CO2(g) 1.75 0.02 -1.73 CO2 Pressure 84.6 atm, phi 0.668
H2(g) -32.38 -35.55 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406
O2(g) -10.84 -13.92 -3.07 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 90.55 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.44e-01 liters/mole
P * Vm / RT: 0.49099 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.96 9.020e+01 0.648 5.957e+00 6.928e+00 9.709e-01
H2O(g) -0.46 3.478e-01 0.364 2.191e-02 2.671e-02 4.806e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.072e+00 1.072e+00
----------------------------Description of solution----------------------------
pH = 3.118 Charge balance
pe = 12.998 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 494
Density (g/cm³) = 1.01109
Volume (L) = 1.03521
Activity of water = 0.982
Ionic strength = 7.859e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.072e+00
Temperature (°C) = 50.00
Pressure (atm) = 90.55
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.109590e+02
Total O = 5.762331e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.859e-04 7.614e-04 -3.105 -3.118 -0.014 0.00
OH- 7.861e-11 7.604e-11 -10.105 -10.119 -0.014 -3.90
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.799 -107.799 0.000 32.22
C(4) 1.072e+00
CO2 1.072e+00 1.072e+00 0.030 0.030 0.000 25.70
HCO3- 7.859e-04 7.606e-04 -3.105 -3.119 -0.014 25.81
CO3-2 8.441e-11 7.406e-11 -10.074 -10.130 -0.057 -4.49
H(0) 5.976e-36
H2 2.988e-36 2.989e-36 -35.525 -35.525 0.000 28.54
O(0) 2.094e-14
O2 1.047e-14 1.047e-14 -13.980 -13.980 0.000 31.72
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 91 atm)
CH4(g) -104.76 -107.80 -3.04 CH4
CO2(g) 1.77 0.03 -1.74 CO2 Pressure 90.2 atm, phi 0.648
H2(g) -32.35 -35.52 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.364
O2(g) -10.90 -13.98 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 95.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.26e-01 liters/mole
P * Vm / RT: 0.45307 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.499e+01 0.630 6.928e+00 7.907e+00 9.787e-01
H2O(g) -0.41 3.872e-01 0.328 2.671e-02 3.223e-02 5.516e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.094e+00 1.093e+00
----------------------------Description of solution----------------------------
pH = 3.113 Charge balance
pe = 12.946 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 500
Density (g/cm³) = 1.01162
Volume (L) = 1.03550
Activity of water = 0.981
Ionic strength = 7.951e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.094e+00
Temperature (°C) = 50.00
Pressure (atm) = 95.38
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.109480e+02
Total O = 5.766036e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.951e-04 7.702e-04 -3.100 -3.113 -0.014 0.00
OH- 7.801e-11 7.545e-11 -10.108 -10.122 -0.015 -3.91
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.336 -107.336 0.000 32.22
C(4) 1.094e+00
CO2 1.093e+00 1.093e+00 0.039 0.039 0.000 25.75
HCO3- 7.951e-04 7.694e-04 -3.100 -3.114 -0.014 25.82
CO3-2 8.492e-11 7.446e-11 -10.071 -10.128 -0.057 -4.44
H(0) 7.735e-36
H2 3.867e-36 3.868e-36 -35.413 -35.413 0.000 28.54
O(0) 1.237e-14
O2 6.186e-15 6.187e-15 -14.209 -14.208 0.000 31.71
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 95 atm)
CH4(g) -104.30 -107.34 -3.04 CH4
CO2(g) 1.78 0.04 -1.74 CO2 Pressure 95.0 atm, phi 0.630
H2(g) -32.23 -35.41 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328
O2(g) -11.13 -14.21 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 99.80 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.12e-01 liters/mole
P * Vm / RT: 0.42154 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.00 9.937e+01 0.615 7.907e+00 8.890e+00 9.832e-01
H2O(g) -0.37 4.301e-01 0.296 3.223e-02 3.848e-02 6.246e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.111e+00 1.110e+00
----------------------------Description of solution----------------------------
pH = 3.109 Charge balance
pe = 13.007 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 505
Density (g/cm³) = 1.01205
Volume (L) = 1.03568
Activity of water = 0.981
Ionic strength = 8.025e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.111e+00
Temperature (°C) = 50.00
Pressure (atm) = 99.80
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.109355e+02
Total O = 5.768781e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.025e-04 7.772e-04 -3.096 -3.109 -0.014 0.00
OH- 7.758e-11 7.501e-11 -10.110 -10.125 -0.015 -3.91
H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.792 -107.792 0.000 32.22
C(4) 1.111e+00
CO2 1.110e+00 1.110e+00 0.045 0.045 0.000 25.79
HCO3- 8.025e-04 7.764e-04 -3.096 -3.110 -0.014 25.83
CO3-2 8.539e-11 7.483e-11 -10.069 -10.126 -0.057 -4.40
H(0) 5.908e-36
H2 2.954e-36 2.954e-36 -35.530 -35.530 0.000 28.54
O(0) 2.101e-14
O2 1.051e-14 1.051e-14 -13.979 -13.978 0.000 31.70
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 100 atm)
CH4(g) -104.75 -107.79 -3.04 CH4
CO2(g) 1.79 0.05 -1.74 CO2 Pressure 99.4 atm, phi 0.615
H2(g) -32.35 -35.53 -3.18 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296
O2(g) -10.90 -13.98 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 104.26 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.01e-01 liters/mole
P * Vm / RT: 0.39632 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.02 1.038e+02 0.599 8.890e+00 9.875e+00 9.852e-01
H2O(g) -0.32 4.778e-01 0.267 3.848e-02 4.546e-02 6.988e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.126e+00 1.125e+00
----------------------------Description of solution----------------------------
pH = 3.106 Charge balance
pe = 13.042 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 509
Density (g/cm³) = 1.01245
Volume (L) = 1.03579
Activity of water = 0.981
Ionic strength = 8.092e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.126e+00
Temperature (°C) = 50.00
Pressure (atm) = 104.26
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.109215e+02
Total O = 5.771047e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.092e-04 7.836e-04 -3.092 -3.106 -0.014 0.00
OH- 7.722e-11 7.466e-11 -10.112 -10.127 -0.015 -3.92
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -108.039 -108.039 0.000 32.22
C(4) 1.126e+00
CO2 1.125e+00 1.125e+00 0.051 0.051 0.000 25.84
HCO3- 8.092e-04 7.828e-04 -3.092 -3.106 -0.014 25.83
CO3-2 8.585e-11 7.520e-11 -10.066 -10.124 -0.058 -4.36
H(0) 5.091e-36
H2 2.546e-36 2.546e-36 -35.594 -35.594 0.000 28.54
O(0) 2.803e-14
O2 1.401e-14 1.402e-14 -13.853 -13.853 0.000 31.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 104 atm)
CH4(g) -105.00 -108.04 -3.04 CH4
CO2(g) 1.79 0.05 -1.74 CO2 Pressure 103.8 atm, phi 0.599
H2(g) -32.41 -35.59 -3.18 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.267
O2(g) -10.77 -13.85 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 109.22 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.16e-02 liters/mole
P * Vm / RT: 0.37738 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.04 1.087e+02 0.582 9.875e+00 1.086e+01 9.855e-01
H2O(g) -0.27 5.323e-01 0.241 4.546e-02 5.319e-02 7.729e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.140e+00 1.139e+00
----------------------------Description of solution----------------------------
pH = 3.102 Charge balance
pe = 13.050 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 513
Density (g/cm³) = 1.01286
Volume (L) = 1.03587
Activity of water = 0.981
Ionic strength = 8.159e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.140e+00
Temperature (°C) = 50.00
Pressure (atm) = 109.22
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.109060e+02
Total O = 5.773180e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.159e-04 7.900e-04 -3.088 -3.102 -0.014 0.00
OH- 7.690e-11 7.434e-11 -10.114 -10.129 -0.015 -3.92
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.15
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -108.071 -108.071 0.000 32.22
C(4) 1.140e+00
CO2 1.140e+00 1.140e+00 0.057 0.057 0.000 25.89
HCO3- 8.159e-04 7.892e-04 -3.088 -3.103 -0.014 25.84
CO3-2 8.637e-11 7.561e-11 -10.064 -10.121 -0.058 -4.32
H(0) 4.964e-36
H2 2.482e-36 2.482e-36 -35.605 -35.605 0.000 28.54
O(0) 2.918e-14
O2 1.459e-14 1.459e-14 -13.836 -13.836 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 109 atm)
CH4(g) -105.03 -108.07 -3.04 CH4
CO2(g) 1.80 0.06 -1.74 CO2 Pressure 108.7 atm, phi 0.582
H2(g) -32.42 -35.61 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241
O2(g) -10.75 -13.84 -3.09 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 115.17 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.40e-02 liters/mole
P * Vm / RT: 0.36477 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.146e+02 0.563 1.086e+01 1.185e+01 9.845e-01
H2O(g) -0.22 5.963e-01 0.216 5.319e-02 6.165e-02 8.456e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.156e+00 1.155e+00
----------------------------Description of solution----------------------------
pH = 3.099 Charge balance
pe = 13.008 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 518
Density (g/cm³) = 1.01332
Volume (L) = 1.03592
Activity of water = 0.980
Ionic strength = 8.232e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.156e+00
Temperature (°C) = 50.00
Pressure (atm) = 115.17
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.108891e+02
Total O = 5.775434e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.232e-04 7.970e-04 -3.084 -3.099 -0.014 0.00
OH- 7.659e-11 7.404e-11 -10.116 -10.131 -0.015 -3.93
H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.14
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.702 -107.702 0.000 32.22
C(4) 1.156e+00
CO2 1.155e+00 1.156e+00 0.063 0.063 0.000 25.95
HCO3- 8.232e-04 7.962e-04 -3.084 -3.099 -0.014 25.84
CO3-2 8.698e-11 7.611e-11 -10.061 -10.119 -0.058 -4.26
H(0) 6.093e-36
H2 3.046e-36 3.047e-36 -35.516 -35.516 0.000 28.53
O(0) 1.913e-14
O2 9.567e-15 9.568e-15 -14.019 -14.019 0.000 31.67
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 115 atm)
CH4(g) -104.65 -107.70 -3.05 CH4
CO2(g) 1.81 0.06 -1.75 CO2 Pressure 114.6 atm, phi 0.563
H2(g) -32.33 -35.52 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216
O2(g) -10.93 -14.02 -3.09 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 122.65 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.75e-02 liters/mole
P * Vm / RT: 0.35859 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.09 1.220e+02 0.542 1.185e+01 1.283e+01 9.826e-01
H2O(g) -0.17 6.733e-01 0.192 6.165e-02 7.080e-02 9.153e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.174e+00 1.172e+00
----------------------------Description of solution----------------------------
pH = 3.094 Charge balance
pe = 12.926 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 523
Density (g/cm³) = 1.01385
Volume (L) = 1.03597
Activity of water = 0.980
Ionic strength = 8.317e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.174e+00
Temperature (°C) = 50.00
Pressure (atm) = 122.65
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108708e+02
Total O = 5.778006e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.317e-04 8.051e-04 -3.080 -3.094 -0.014 0.00
OH- 7.628e-11 7.372e-11 -10.118 -10.132 -0.015 -3.93
H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.14
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.009 -107.009 0.000 32.22
C(4) 1.174e+00
CO2 1.173e+00 1.173e+00 0.069 0.069 0.000 26.02
HCO3- 8.317e-04 8.043e-04 -3.080 -3.095 -0.015 25.85
CO3-2 8.775e-11 7.674e-11 -10.057 -10.115 -0.058 -4.19
H(0) 8.998e-36
H2 4.499e-36 4.500e-36 -35.347 -35.347 0.000 28.53
O(0) 8.639e-15
O2 4.320e-15 4.320e-15 -14.365 -14.364 0.000 31.65
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 123 atm)
CH4(g) -103.96 -107.01 -3.05 CH4
CO2(g) 1.82 0.07 -1.75 CO2 Pressure 122.0 atm, phi 0.542
H2(g) -32.15 -35.35 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192
O2(g) -11.27 -14.36 -3.09 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 132.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.20e-02 liters/mole
P * Vm / RT: 0.35906 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.12 1.315e+02 0.516 1.283e+01 1.381e+01 9.799e-01
H2O(g) -0.11 7.675e-01 0.169 7.080e-02 8.060e-02 9.802e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.194e+00 1.192e+00
----------------------------Description of solution----------------------------
pH = 3.089 Charge balance
pe = 12.934 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 529
Density (g/cm³) = 1.01449
Volume (L) = 1.03602
Activity of water = 0.980
Ionic strength = 8.418e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.194e+00
Temperature (°C) = 50.00
Pressure (atm) = 132.24
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.108512e+02
Total O = 5.781050e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.418e-04 8.148e-04 -3.075 -3.089 -0.014 0.00
OH- 7.597e-11 7.341e-11 -10.119 -10.134 -0.015 -3.94
H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.13
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.030 -107.030 0.000 32.22
C(4) 1.194e+00
CO2 1.193e+00 1.194e+00 0.077 0.077 0.000 26.12
HCO3- 8.418e-04 8.139e-04 -3.075 -3.089 -0.015 25.87
CO3-2 8.874e-11 7.755e-11 -10.052 -10.110 -0.059 -4.11
H(0) 8.794e-36
H2 4.397e-36 4.398e-36 -35.357 -35.357 0.000 28.53
O(0) 8.870e-15
O2 4.435e-15 4.436e-15 -14.353 -14.353 0.000 31.63
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 132 atm)
CH4(g) -103.97 -107.03 -3.06 CH4
CO2(g) 1.83 0.08 -1.75 CO2 Pressure 131.5 atm, phi 0.516
H2(g) -32.16 -35.36 -3.20 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.169
O2(g) -11.26 -14.35 -3.10 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 144.57 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.72e-02 liters/mole
P * Vm / RT: 0.36651 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.16 1.437e+02 0.488 1.381e+01 1.478e+01 9.766e-01
H2O(g) -0.05 8.843e-01 0.148 8.060e-02 9.099e-02 1.038e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.218e+00 1.216e+00
----------------------------Description of solution----------------------------
pH = 3.083 Charge balance
pe = 13.011 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 537
Density (g/cm³) = 1.01527
Volume (L) = 1.03606
Activity of water = 0.979
Ionic strength = 8.540e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.218e+00
Temperature (°C) = 50.00
Pressure (atm) = 144.57
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 44
Total H = 1.108305e+02
Total O = 5.784698e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.540e-04 8.264e-04 -3.069 -3.083 -0.014 0.00
OH- 7.566e-11 7.309e-11 -10.121 -10.136 -0.015 -3.96
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.12
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.595 -107.595 0.000 32.22
C(4) 1.218e+00
CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 26.24
HCO3- 8.540e-04 8.255e-04 -3.069 -3.083 -0.015 25.88
CO3-2 9.001e-11 7.859e-11 -10.046 -10.105 -0.059 -4.00
H(0) 6.264e-36
H2 3.132e-36 3.133e-36 -35.504 -35.504 0.000 28.52
O(0) 1.705e-14
O2 8.523e-15 8.525e-15 -14.069 -14.069 0.000 31.61
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 145 atm)
CH4(g) -104.53 -107.60 -3.06 CH4
CO2(g) 1.85 0.09 -1.76 CO2 Pressure 143.7 atm, phi 0.488
H2(g) -32.30 -35.50 -3.20 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148
O2(g) -10.96 -14.07 -3.10 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 160.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.31e-02 liters/mole
P * Vm / RT: 0.38137 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.727e-01
H2O(g) 0.01 1.030e+00 0.129 9.099e-02 1.019e-01 1.088e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.245e+00 1.243e+00
----------------------------Description of solution----------------------------
pH = 3.075 Charge balance
pe = 13.007 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 546
Density (g/cm³) = 1.01620
Volume (L) = 1.03609
Activity of water = 0.979
Ionic strength = 8.687e-04
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.245e+00
Temperature (°C) = 50.00
Pressure (atm) = 160.38
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 44
Total H = 1.108087e+02
Total O = 5.789062e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.687e-04 8.405e-04 -3.061 -3.075 -0.014 0.00
OH- 7.537e-11 7.279e-11 -10.123 -10.138 -0.015 -3.97
H2O 5.551e+01 9.788e-01 1.744 -0.009 0.000 18.11
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.504 -107.504 0.000 32.22
C(4) 1.245e+00
CO2 1.245e+00 1.245e+00 0.095 0.095 0.000 26.39
HCO3- 8.687e-04 8.395e-04 -3.061 -3.076 -0.015 25.90
CO3-2 9.165e-11 7.995e-11 -10.038 -10.097 -0.059 -3.86
H(0) 6.491e-36
H2 3.246e-36 3.246e-36 -35.489 -35.489 0.000 28.51
O(0) 1.537e-14
O2 7.687e-15 7.688e-15 -14.114 -14.114 0.000 31.58
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 160 atm)
CH4(g) -104.43 -107.50 -3.07 CH4
CO2(g) 1.86 0.10 -1.77 CO2 Pressure 159.3 atm, phi 0.457
H2(g) -32.28 -35.49 -3.21 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129
O2(g) -11.00 -14.11 -3.11 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 180.49 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.94e-02 liters/mole
P * Vm / RT: 0.40422 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.25 1.793e+02 0.426 1.576e+01 1.673e+01 9.685e-01
H2O(g) 0.08 1.213e+00 0.111 1.019e-01 1.131e-01 1.126e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.277e+00 1.275e+00
----------------------------Description of solution----------------------------
pH = 3.067 Charge balance
pe = 12.978 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 557
Density (g/cm³) = 1.01733
Volume (L) = 1.03610
Activity of water = 0.978
Ionic strength = 8.864e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.277e+00
Temperature (°C) = 50.00
Pressure (atm) = 180.49
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 56
Total H = 1.107862e+02
Total O = 5.794242e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.864e-04 8.574e-04 -3.052 -3.067 -0.014 0.00
OH- 7.511e-11 7.252e-11 -10.124 -10.140 -0.015 -3.99
H2O 5.551e+01 9.783e-01 1.744 -0.010 0.000 18.09
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.210 -107.210 0.000 32.22
C(4) 1.277e+00
CO2 1.276e+00 1.277e+00 0.106 0.106 0.000 26.58
HCO3- 8.864e-04 8.564e-04 -3.052 -3.067 -0.015 25.93
CO3-2 9.376e-11 8.169e-11 -10.028 -10.088 -0.060 -3.69
H(0) 7.532e-36
H2 3.766e-36 3.767e-36 -35.424 -35.424 0.000 28.51
O(0) 1.096e-14
O2 5.482e-15 5.483e-15 -14.261 -14.261 0.000 31.53
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 180 atm)
CH4(g) -104.13 -107.21 -3.08 CH4
CO2(g) 1.88 0.11 -1.78 CO2 Pressure 179.3 atm, phi 0.426
H2(g) -32.20 -35.42 -3.22 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111
O2(g) -11.14 -14.26 -3.12 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 205.87 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.61e-02 liters/mole
P * Vm / RT: 0.43581 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.31 2.044e+02 0.395 1.673e+01 1.769e+01 9.639e-01
H2O(g) 0.16 1.440e+00 0.095 1.131e-01 1.246e-01 1.150e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.314e+00 1.311e+00
----------------------------Description of solution----------------------------
pH = 3.057 Charge balance
pe = 13.007 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 570
Density (g/cm³) = 1.01868
Volume (L) = 1.03609
Activity of water = 0.978
Ionic strength = 9.078e-04
Mass of water (kg) = 9.977e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.314e+00
Temperature (°C) = 50.00
Pressure (atm) = 205.87
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 65
Total H = 1.107632e+02
Total O = 5.800319e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.078e-04 8.777e-04 -3.042 -3.057 -0.015 0.00
OH- 7.492e-11 7.231e-11 -10.125 -10.141 -0.015 -4.01
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.363 -107.363 0.000 32.22
C(4) 1.314e+00
CO2 1.313e+00 1.313e+00 0.118 0.118 0.000 26.82
HCO3- 9.078e-04 8.767e-04 -3.042 -3.057 -0.015 25.96
CO3-2 9.645e-11 8.391e-11 -10.016 -10.076 -0.060 -3.47
H(0) 6.727e-36
H2 3.364e-36 3.364e-36 -35.473 -35.473 0.000 28.49
O(0) 1.306e-14
O2 6.529e-15 6.530e-15 -14.185 -14.185 0.000 31.48
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 206 atm)
CH4(g) -104.27 -107.36 -3.10 CH4
CO2(g) 1.91 0.12 -1.79 CO2 Pressure 204.4 atm, phi 0.395
H2(g) -32.24 -35.47 -3.23 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095
O2(g) -11.05 -14.19 -3.14 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 237.64 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.32e-02 liters/mole
P * Vm / RT: 0.47707 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.37 2.359e+02 0.365 1.769e+01 1.865e+01 9.590e-01
H2O(g) 0.24 1.723e+00 0.081 1.246e-01 1.362e-01 1.158e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.355e+00 1.352e+00
----------------------------Description of solution----------------------------
pH = 3.045 Charge balance
pe = 12.985 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 587
Density (g/cm³) = 1.02027
Volume (L) = 1.03604
Activity of water = 0.977
Ionic strength = 9.335e-04
Mass of water (kg) = 9.975e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.355e+00
Temperature (°C) = 50.00
Pressure (atm) = 237.64
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 74
Total H = 1.107400e+02
Total O = 5.807356e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.335e-04 9.022e-04 -3.030 -3.045 -0.015 0.00
OH- 7.482e-11 7.219e-11 -10.126 -10.142 -0.016 -4.04
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.099 -107.099 0.000 32.22
C(4) 1.355e+00
CO2 1.354e+00 1.354e+00 0.132 0.132 0.000 27.11
HCO3- 9.335e-04 9.012e-04 -3.030 -3.045 -0.015 26.00
CO3-2 9.986e-11 8.674e-11 -10.001 -10.062 -0.061 -3.20
H(0) 7.598e-36
H2 3.799e-36 3.800e-36 -35.420 -35.420 0.000 28.48
O(0) 9.604e-15
O2 4.802e-15 4.803e-15 -14.319 -14.319 0.000 31.42
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 238 atm)
CH4(g) -103.99 -107.10 -3.11 CH4
CO2(g) 1.94 0.13 -1.80 CO2 Pressure 235.9 atm, phi 0.365
H2(g) -32.17 -35.42 -3.25 H2
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081
O2(g) -11.17 -14.32 -3.15 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 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 277.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.06e-02 liters/mole
P * Vm / RT: 0.52918 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.751e+02 0.339 1.865e+01 1.960e+01 9.542e-01
H2O(g) 0.32 2.072e+00 0.069 1.362e-01 1.477e-01 1.147e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.401e+00 1.398e+00
----------------------------Description of solution----------------------------
pH = 3.031 Charge balance
pe = 13.974 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 606
Density (g/cm³) = 1.02213
Volume (L) = 1.03592
Activity of water = 0.976
Ionic strength = 9.644e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.401e+00
Temperature (°C) = 50.00
Pressure (atm) = 277.14
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.107171e+02
Total O = 5.815378e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.644e-04 9.317e-04 -3.016 -3.031 -0.015 0.00
OH- 7.486e-11 7.219e-11 -10.126 -10.142 -0.016 -4.08
H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -114.909 -114.909 0.000 32.22
C(4) 1.401e+00
CO2 1.400e+00 1.401e+00 0.146 0.146 0.000 27.47
HCO3- 9.644e-04 9.306e-04 -3.016 -3.031 -0.015 26.04
CO3-2 1.042e-10 9.033e-11 -9.982 -10.044 -0.062 -2.87
H(0) 8.167e-38
H2 4.083e-38 4.084e-38 -37.389 -37.389 0.000 28.47
O(0) 7.682e-11
O2 3.841e-11 3.842e-11 -10.416 -10.415 0.000 31.34
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 277 atm)
CH4(g) -111.78 -114.91 -3.13 CH4
CO2(g) 1.97 0.15 -1.82 CO2 Pressure 275.1 atm, phi 0.339
H2(g) -34.12 -37.39 -3.27 H2
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069
O2(g) -7.24 -10.42 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 326.03 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.83e-02 liters/mole
P * Vm / RT: 0.59364 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.51 3.235e+02 0.316 1.960e+01 2.055e+01 9.496e-01
H2O(g) 0.40 2.500e+00 0.059 1.477e-01 1.588e-01 1.114e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.452e+00 1.448e+00
----------------------------Description of solution----------------------------
pH = 3.015 Charge balance
pe = 13.990 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 629
Density (g/cm³) = 1.02429
Volume (L) = 1.03571
Activity of water = 0.975
Ionic strength = 1.002e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.452e+00
Temperature (°C) = 50.00
Pressure (atm) = 326.03
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.106948e+02
Total O = 5.824352e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.002e-03 9.672e-04 -2.999 -3.015 -0.015 0.00
OH- 7.509e-11 7.237e-11 -10.124 -10.140 -0.016 -4.12
H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.98
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -114.917 -114.917 0.000 32.22
C(4) 1.452e+00
CO2 1.451e+00 1.452e+00 0.162 0.162 0.000 27.89
HCO3- 1.002e-03 9.659e-04 -2.999 -3.015 -0.016 26.10
CO3-2 1.097e-10 9.488e-11 -9.960 -10.023 -0.063 -2.48
H(0) 7.779e-38
H2 3.889e-38 3.890e-38 -37.410 -37.410 0.000 28.45
O(0) 7.682e-11
O2 3.841e-11 3.842e-11 -10.416 -10.415 0.000 31.25
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 326 atm)
CH4(g) -111.76 -114.92 -3.16 CH4
CO2(g) 2.01 0.16 -1.85 CO2 Pressure 323.5 atm, phi 0.316
H2(g) -34.12 -37.41 -3.29 H2
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059
O2(g) -7.22 -10.42 -3.20 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 386.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.62e-02 liters/mole
P * Vm / RT: 0.67239 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.58 3.833e+02 0.297 2.055e+01 2.150e+01 9.457e-01
H2O(g) 0.48 3.020e+00 0.051 1.588e-01 1.694e-01 1.057e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.507e+00 1.502e+00
----------------------------Description of solution----------------------------
pH = 2.996 Charge balance
pe = 14.008 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 657
Density (g/cm³) = 1.02677
Volume (L) = 1.03535
Activity of water = 0.974
Ionic strength = 1.047e-03
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.507e+00
Temperature (°C) = 50.00
Pressure (atm) = 386.33
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.106737e+02
Total O = 5.834157e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.047e-03 1.010e-03 -2.980 -2.996 -0.015 0.00
OH- 7.559e-11 7.280e-11 -10.122 -10.138 -0.016 -4.16
H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 17.94
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -114.928 -114.928 0.000 32.22
C(4) 1.507e+00
CO2 1.506e+00 1.506e+00 0.178 0.178 0.000 28.40
HCO3- 1.047e-03 1.009e-03 -2.980 -2.996 -0.016 26.17
CO3-2 1.167e-10 1.007e-10 -9.933 -9.997 -0.064 -2.01
H(0) 7.326e-38
H2 3.663e-38 3.664e-38 -37.436 -37.436 0.000 28.42
O(0) 7.683e-11
O2 3.842e-11 3.842e-11 -10.415 -10.415 0.000 31.14
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 386 atm)
CH4(g) -111.74 -114.93 -3.19 CH4
CO2(g) 2.06 0.18 -1.88 CO2 Pressure 383.3 atm, phi 0.297
H2(g) -34.12 -37.44 -3.32 H2
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051
O2(g) -7.19 -10.42 -3.23 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 460.66 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.42e-02 liters/mole
P * Vm / RT: 0.76798 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.66 4.570e+02 0.283 2.150e+01 2.244e+01 9.433e-01
H2O(g) 0.56 3.647e+00 0.044 1.694e-01 1.791e-01 9.718e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.564e+00 1.559e+00
----------------------------Description of solution----------------------------
pH = 2.974 Charge balance
pe = 14.028 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 691
Density (g/cm³) = 1.02961
Volume (L) = 1.03475
Activity of water = 0.973
Ionic strength = 1.102e-03
Mass of water (kg) = 9.968e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.564e+00
Temperature (°C) = 50.00
Pressure (atm) = 460.66
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.106542e+02
Total O = 5.844524e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.102e-03 1.062e-03 -2.958 -2.974 -0.016 0.00
OH- 7.646e-11 7.358e-11 -10.117 -10.133 -0.017 -4.22
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.89
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -114.944 -114.944 0.000 32.22
C(4) 1.564e+00
CO2 1.563e+00 1.563e+00 0.194 0.194 0.000 28.99
HCO3- 1.102e-03 1.061e-03 -2.958 -2.974 -0.016 26.25
CO3-2 1.256e-10 1.080e-10 -9.901 -9.967 -0.065 -1.44
H(0) 6.807e-38
H2 3.403e-38 3.404e-38 -37.468 -37.468 0.000 28.40
O(0) 7.685e-11
O2 3.842e-11 3.843e-11 -10.415 -10.415 0.000 31.01
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 461 atm)
CH4(g) -111.71 -114.94 -3.23 CH4
CO2(g) 2.11 0.19 -1.92 CO2 Pressure 457.0 atm, phi 0.283
H2(g) -34.12 -37.47 -3.35 H2
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.6 atm, phi 0.044
O2(g) -7.15 -10.42 -3.26 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 552.51 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.24e-02 liters/mole
P * Vm / RT: 0.88391 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.74 5.481e+02 0.274 2.244e+01 2.338e+01 9.436e-01
H2O(g) 0.64 4.399e+00 0.039 1.791e-01 1.877e-01 8.555e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.621e+00 1.616e+00
----------------------------Description of solution----------------------------
pH = 2.948 Charge balance
pe = 14.052 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 733
Density (g/cm³) = 1.03283
Volume (L) = 1.03378
Activity of water = 0.972
Ionic strength = 1.169e-03
Mass of water (kg) = 9.966e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.621e+00
Temperature (°C) = 50.00
Pressure (atm) = 552.51
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.106371e+02
Total O = 5.854957e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.169e-03 1.126e-03 -2.932 -2.948 -0.016 0.00
OH- 7.782e-11 7.482e-11 -10.109 -10.126 -0.017 -4.28
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 17.82
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -114.966 -114.966 0.000 32.22
C(4) 1.621e+00
CO2 1.620e+00 1.620e+00 0.209 0.210 0.000 29.69
HCO3- 1.169e-03 1.125e-03 -2.932 -2.949 -0.017 26.35
CO3-2 1.371e-10 1.175e-10 -9.863 -9.930 -0.067 -0.78
H(0) 6.219e-38
H2 3.110e-38 3.110e-38 -37.507 -37.507 0.000 28.37
O(0) 7.685e-11
O2 3.843e-11 3.844e-11 -10.415 -10.415 0.000 30.86
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 553 atm)
CH4(g) -111.69 -114.97 -3.28 CH4
CO2(g) 2.18 0.21 -1.97 CO2 Pressure 548.1 atm, phi 0.274
H2(g) -34.11 -37.51 -3.39 H2
H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039
O2(g) -7.11 -10.42 -3.31 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 666.78 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.08e-02 liters/mole
P * Vm / RT: 1.02517 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.82 6.615e+02 0.272 2.338e+01 2.433e+01 9.483e-01
H2O(g) 0.72 5.293e+00 0.035 1.877e-01 1.947e-01 7.028e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.673e+00 1.667e+00
----------------------------Description of solution----------------------------
pH = 2.918 Charge balance
pe = 14.080 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 786
Density (g/cm³) = 1.03648
Volume (L) = 1.03222
Activity of water = 0.972
Ionic strength = 1.253e-03
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.673e+00
Temperature (°C) = 50.00
Pressure (atm) = 666.78
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12
Total H = 1.106231e+02
Total O = 5.864604e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.253e-03 1.207e-03 -2.902 -2.918 -0.017 0.00
OH- 7.991e-11 7.674e-11 -10.097 -10.115 -0.018 -4.35
H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.74
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -114.996 -114.996 0.000 32.22
C(4) 1.673e+00
CO2 1.672e+00 1.672e+00 0.223 0.223 0.000 30.50
HCO3- 1.253e-03 1.205e-03 -2.902 -2.919 -0.017 26.46
CO3-2 1.521e-10 1.298e-10 -9.818 -9.887 -0.069 0.01
H(0) 5.562e-38
H2 2.781e-38 2.782e-38 -37.556 -37.556 0.000 28.33
O(0) 7.686e-11
O2 3.843e-11 3.844e-11 -10.415 -10.415 0.000 30.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 667 atm)
CH4(g) -111.66 -115.00 -3.34 CH4
CO2(g) 2.25 0.22 -2.03 CO2 Pressure 661.5 atm, phi 0.272
H2(g) -34.11 -37.56 -3.45 H2
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035
O2(g) -7.05 -10.42 -3.36 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 810.75 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.92e-02 liters/mole
P * Vm / RT: 1.19931 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.91 8.044e+02 0.278 2.433e+01 2.529e+01 9.603e-01
H2O(g) 0.80 6.352e+00 0.032 1.947e-01 1.997e-01 5.052e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.713e+00 1.707e+00
----------------------------Description of solution----------------------------
pH = 2.883 Charge balance
pe = 14.113 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 853
Density (g/cm³) = 1.04065
Volume (L) = 1.02967
Activity of water = 0.971
Ionic strength = 1.361e-03
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.713e+00
Temperature (°C) = 50.00
Pressure (atm) = 810.75
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.106130e+02
Total O = 5.872036e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.361e-03 1.309e-03 -2.866 -2.883 -0.017 0.00
OH- 8.305e-11 7.964e-11 -10.081 -10.099 -0.018 -4.42
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.65
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -115.036 -115.036 0.000 32.22
C(4) 1.713e+00
CO2 1.712e+00 1.712e+00 0.233 0.234 0.000 31.44
HCO3- 1.361e-03 1.307e-03 -2.866 -2.884 -0.018 26.60
CO3-2 1.723e-10 1.463e-10 -9.764 -9.835 -0.071 0.93
H(0) 4.835e-38
H2 2.418e-38 2.418e-38 -37.617 -37.616 0.000 28.29
O(0) 7.686e-11
O2 3.843e-11 3.844e-11 -10.415 -10.415 0.000 30.48
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 811 atm)
CH4(g) -111.62 -115.04 -3.42 CH4
CO2(g) 2.35 0.23 -2.12 CO2 Pressure 804.4 atm, phi 0.278
H2(g) -34.10 -37.62 -3.51 H2
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032
O2(g) -6.98 -10.42 -3.43 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION_TEMPERATURE 3
75
USER_GRAPH 2
-headings 75C
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.50e+01 liters/mole
P * Vm / RT: 0.99605 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00
H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 6.344 Charge balance
pe = 7.913 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 0
Density (g/cm³) = 0.97481
Volume (L) = 1.02560
Activity of water = 1.000
Ionic strength = 4.534e-07
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 75.00
Pressure (atm) = 0.38
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13
Iterations = 18
Total H = 1.109858e+02
Total O = 5.549289e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48
H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48
H(0) 2.829e-32
H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58
O(0) 2.745e-15
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 0 atm)
H2(g) -28.72 -31.85 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996
O2(g) -11.76 -14.86 -3.10 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 20.25 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.31e+00 liters/mole
P * Vm / RT: 0.92868 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.30 1.981e+01 0.933 0.000e+00 7.468e-01 7.468e-01
H2O(g) -0.36 4.353e-01 0.875 1.332e-02 1.641e-02 3.083e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.532e-01 2.532e-01
----------------------------Description of solution----------------------------
pH = 3.458 Charge balance
pe = 10.790 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 326
Density (g/cm³) = 0.98111
Volume (L) = 1.03031
Activity of water = 0.996
Ionic strength = 3.564e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 2.532e-01
Temperature (°C) = 75.00
Pressure (atm) = 20.25
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.109796e+02
Total O = 5.599615e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.564e-04 3.483e-04 -3.448 -3.458 -0.010 0.00
OH- 6.104e-10 5.959e-10 -9.214 -9.225 -0.010 -4.52
H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.46
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -96.397 -96.397 0.000 32.22
C(4) 2.532e-01
CO2 2.529e-01 2.529e-01 -0.597 -0.597 0.000 22.59
HCO3- 3.564e-04 3.481e-04 -3.448 -3.458 -0.010 25.64
CO3-2 8.425e-11 7.663e-11 -10.074 -10.116 -0.041 -8.14
H(0) 2.887e-32
H2 1.444e-32 1.444e-32 -31.841 -31.841 0.000 28.57
O(0) 2.521e-15
O2 1.260e-15 1.261e-15 -14.899 -14.899 0.000 32.93
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 20 atm)
CH4(g) -93.33 -96.40 -3.06 CH4
CO2(g) 1.27 -0.60 -1.86 CO2 Pressure 19.8 atm, phi 0.933
H2(g) -28.70 -31.84 -3.14 H2
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875
O2(g) -11.79 -14.90 -3.11 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 38.68 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.37e-01 liters/mole
P * Vm / RT: 0.86262 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.58 3.818e+01 0.875 7.468e-01 1.549e+00 8.026e-01
H2O(g) -0.30 4.991e-01 0.769 1.641e-02 2.025e-02 3.844e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.508e-01 4.506e-01
----------------------------Description of solution----------------------------
pH = 3.331 Charge balance
pe = 10.736 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 437
Density (g/cm³) = 0.98599
Volume (L) = 1.03395
Activity of water = 0.992
Ionic strength = 4.789e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 4.508e-01
Temperature (°C) = 75.00
Pressure (atm) = 38.68
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.109719e+02
Total O = 5.638717e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.789e-04 4.664e-04 -3.320 -3.331 -0.012 0.00
OH- 4.628e-10 4.502e-10 -9.335 -9.347 -0.012 -4.59
H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -94.706 -94.706 0.000 32.22
C(4) 4.508e-01
CO2 4.503e-01 4.503e-01 -0.347 -0.346 0.000 22.86
HCO3- 4.789e-04 4.661e-04 -3.320 -3.332 -0.012 25.68
CO3-2 8.732e-11 7.829e-11 -10.059 -10.106 -0.047 -7.92
H(0) 6.530e-32
H2 3.265e-32 3.265e-32 -31.486 -31.486 0.000 28.56
O(0) 4.730e-16
O2 2.365e-16 2.365e-16 -15.626 -15.626 0.000 32.88
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 39 atm)
CH4(g) -91.63 -94.71 -3.07 CH4
CO2(g) 1.52 -0.35 -1.87 CO2 Pressure 38.2 atm, phi 0.875
H2(g) -28.34 -31.49 -3.15 H2
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769
O2(g) -12.51 -15.63 -3.12 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 55.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.13e-01 liters/mole
P * Vm / RT: 0.80070 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.74 5.486e+01 0.825 1.549e+00 2.398e+00 8.489e-01
H2O(g) -0.24 5.708e-01 0.678 2.025e-02 2.495e-02 4.700e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.020e-01 6.017e-01
----------------------------Description of solution----------------------------
pH = 3.267 Charge balance
pe = 10.966 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 507
Density (g/cm³) = 0.98973
Volume (L) = 1.03668
Activity of water = 0.990
Ionic strength = 5.565e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 6.020e-01
Temperature (°C) = 75.00
Pressure (atm) = 55.43
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109625e+02
Total O = 5.668472e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.565e-04 5.409e-04 -3.255 -3.267 -0.012 0.00
OH- 4.043e-10 3.925e-10 -9.393 -9.406 -0.013 -4.64
H2O 5.551e+01 9.898e-01 1.744 -0.004 0.000 18.43
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -95.916 -95.916 0.000 32.22
C(4) 6.020e-01
CO2 6.014e-01 6.015e-01 -0.221 -0.221 0.000 23.09
HCO3- 5.565e-04 5.405e-04 -3.255 -3.267 -0.013 25.71
CO3-2 8.974e-11 7.981e-11 -10.047 -10.098 -0.051 -7.73
H(0) 2.993e-32
H2 1.497e-32 1.497e-32 -31.825 -31.825 0.000 28.55
O(0) 2.171e-15
O2 1.085e-15 1.086e-15 -14.964 -14.964 0.000 32.83
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 55 atm)
CH4(g) -92.83 -95.92 -3.08 CH4
CO2(g) 1.66 -0.22 -1.88 CO2 Pressure 54.9 atm, phi 0.825
H2(g) -28.67 -31.82 -3.16 H2
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.678
O2(g) -11.84 -14.96 -3.13 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 70.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.02e-01 liters/mole
P * Vm / RT: 0.74386 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.84 6.978e+01 0.782 2.398e+00 3.284e+00 8.855e-01
H2O(g) -0.19 6.502e-01 0.600 2.495e-02 3.059e-02 5.642e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.166e-01 7.162e-01
----------------------------Description of solution----------------------------
pH = 3.228 Charge balance
pe = 2.252 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 556
Density (g/cm³) = 0.99259
Volume (L) = 1.03867
Activity of water = 0.988
Ionic strength = 6.101e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.166e-01
Temperature (°C) = 75.00
Pressure (atm) = 70.43
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.109512e+02
Total O = 5.690809e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.101e-04 5.922e-04 -3.215 -3.228 -0.013 0.00
OH- 3.736e-10 3.621e-10 -9.428 -9.441 -0.013 -4.69
H2O 5.551e+01 9.878e-01 1.744 -0.005 0.000 18.42
C(-4) 1.500e-26
CH4 1.500e-26 1.500e-26 -25.824 -25.824 0.000 32.22
C(4) 7.166e-01
CO2 7.160e-01 7.161e-01 -0.145 -0.145 0.000 23.30
HCO3- 6.101e-04 5.917e-04 -3.215 -3.228 -0.013 25.74
CO3-2 9.176e-11 8.119e-11 -10.037 -10.090 -0.053 -7.56
H(0) 9.459e-15
H2 4.729e-15 4.730e-15 -14.325 -14.325 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.978 -49.978 0.000 32.79
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 70 atm)
CH4(g) -22.74 -25.82 -3.09 CH4
CO2(g) 1.74 -0.15 -1.88 CO2 Pressure 69.8 atm, phi 0.782
H2(g) -11.16 -14.33 -3.16 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.600
O2(g) -46.84 -49.98 -3.13 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 83.79 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.36e-01 liters/mole
P * Vm / RT: 0.69266 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.92 8.305e+01 0.745 3.284e+00 4.197e+00 9.133e-01
H2O(g) -0.13 7.371e-01 0.533 3.059e-02 3.725e-02 6.656e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.035e-01 8.030e-01
----------------------------Description of solution----------------------------
pH = 3.201 Charge balance
pe = 11.179 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 590
Density (g/cm³) = 0.99478
Volume (L) = 1.04010
Activity of water = 0.986
Ionic strength = 6.486e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 8.035e-01
Temperature (°C) = 75.00
Pressure (atm) = 83.79
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.109379e+02
Total O = 5.707491e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.486e-04 6.291e-04 -3.188 -3.201 -0.013 0.00
OH- 3.553e-10 3.441e-10 -9.449 -9.463 -0.014 -4.73
H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -96.988 -96.987 0.000 32.22
C(4) 8.035e-01
CO2 8.029e-01 8.030e-01 -0.095 -0.095 0.000 23.49
HCO3- 6.486e-04 6.285e-04 -3.188 -3.202 -0.014 25.76
CO3-2 9.350e-11 8.243e-11 -10.029 -10.084 -0.055 -7.41
H(0) 1.474e-32
H2 7.372e-33 7.373e-33 -32.132 -32.132 0.000 28.54
O(0) 8.430e-15
O2 4.215e-15 4.215e-15 -14.375 -14.375 0.000 32.75
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 84 atm)
CH4(g) -93.89 -96.99 -3.10 CH4
CO2(g) 1.79 -0.10 -1.89 CO2 Pressure 83.1 atm, phi 0.745
H2(g) -28.96 -32.13 -3.17 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533
O2(g) -11.24 -14.38 -3.14 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 95.72 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.93e-01 liters/mole
P * Vm / RT: 0.64737 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.489e+01 0.714 4.197e+00 5.131e+00 9.336e-01
H2O(g) -0.08 8.318e-01 0.475 3.725e-02 4.498e-02 7.726e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.701e-01 8.694e-01
----------------------------Description of solution----------------------------
pH = 3.183 Charge balance
pe = 2.393 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 616
Density (g/cm³) = 0.99649
Volume (L) = 1.04111
Activity of water = 0.985
Ionic strength = 6.774e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 8.701e-01
Temperature (°C) = 75.00
Pressure (atm) = 95.72
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109225e+02
Total O = 5.719999e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.774e-04 6.566e-04 -3.169 -3.183 -0.014 0.00
OH- 3.436e-10 3.325e-10 -9.464 -9.478 -0.014 -4.77
H2O 5.551e+01 9.852e-01 1.744 -0.006 0.000 18.40
C(-4) 3.032e-27
CH4 3.032e-27 3.033e-27 -26.518 -26.518 0.000 32.22
C(4) 8.701e-01
CO2 8.694e-01 8.695e-01 -0.061 -0.061 0.000 23.65
HCO3- 6.774e-04 6.560e-04 -3.169 -3.183 -0.014 25.79
CO3-2 9.500e-11 8.355e-11 -10.022 -10.078 -0.056 -7.28
H(0) 5.941e-15
H2 2.971e-15 2.971e-15 -14.527 -14.527 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.596 -49.596 0.000 32.72
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 96 atm)
CH4(g) -23.42 -26.52 -3.10 CH4
CO2(g) 1.83 -0.06 -1.89 CO2 Pressure 94.9 atm, phi 0.714
H2(g) -11.35 -14.53 -3.17 H2
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.475
O2(g) -46.45 -49.60 -3.15 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 106.53 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.63e-01 liters/mole
P * Vm / RT: 0.60808 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.02 1.056e+02 0.686 5.131e+00 6.079e+00 9.480e-01
H2O(g) -0.03 9.349e-01 0.426 4.498e-02 5.381e-02 8.837e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.222e-01 9.213e-01
----------------------------Description of solution----------------------------
pH = 3.169 Charge balance
pe = 11.166 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 637
Density (g/cm³) = 0.99785
Volume (L) = 1.04182
Activity of water = 0.984
Ionic strength = 6.998e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 9.222e-01
Temperature (°C) = 75.00
Pressure (atm) = 106.53
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109048e+02
Total O = 5.729509e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.998e-04 6.780e-04 -3.155 -3.169 -0.014 0.00
OH- 3.356e-10 3.246e-10 -9.474 -9.489 -0.014 -4.81
H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.39
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -96.573 -96.573 0.000 32.22
C(4) 9.222e-01
CO2 9.215e-01 9.217e-01 -0.035 -0.035 0.000 23.80
HCO3- 6.998e-04 6.773e-04 -3.155 -3.169 -0.014 25.81
CO3-2 9.635e-11 8.457e-11 -10.016 -10.073 -0.057 -7.16
H(0) 1.781e-32
H2 8.907e-33 8.908e-33 -32.050 -32.050 0.000 28.53
O(0) 5.514e-15
O2 2.757e-15 2.758e-15 -14.560 -14.559 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 107 atm)
CH4(g) -93.47 -96.57 -3.11 CH4
CO2(g) 1.86 -0.04 -1.90 CO2 Pressure 105.6 atm, phi 0.686
H2(g) -28.87 -32.05 -3.18 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426
O2(g) -11.41 -14.56 -3.15 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 116.59 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.41e-01 liters/mole
P * Vm / RT: 0.57474 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.155e+02 0.662 6.079e+00 7.037e+00 9.580e-01
H2O(g) 0.02 1.047e+00 0.382 5.381e-02 6.379e-02 9.974e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.645e-01 9.634e-01
----------------------------Description of solution----------------------------
pH = 3.158 Charge balance
pe = 11.292 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 653
Density (g/cm³) = 0.99899
Volume (L) = 1.04231
Activity of water = 0.984
Ionic strength = 7.178e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 9.645e-01
Temperature (°C) = 75.00
Pressure (atm) = 116.59
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108849e+02
Total O = 5.736920e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.178e-04 6.953e-04 -3.144 -3.158 -0.014 0.00
OH- 3.298e-10 3.190e-10 -9.482 -9.496 -0.015 -4.84
H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.483 -97.483 0.000 32.22
C(4) 9.645e-01
CO2 9.638e-01 9.639e-01 -0.016 -0.016 0.000 23.93
HCO3- 7.178e-04 6.946e-04 -3.144 -3.158 -0.014 25.83
CO3-2 9.758e-11 8.552e-11 -10.011 -10.068 -0.057 -7.05
H(0) 1.036e-32
H2 5.181e-33 5.182e-33 -32.286 -32.286 0.000 28.52
O(0) 1.597e-14
O2 7.986e-15 7.987e-15 -14.098 -14.098 0.000 32.67
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 117 atm)
CH4(g) -94.37 -97.48 -3.11 CH4
CO2(g) 1.88 -0.02 -1.90 CO2 Pressure 115.5 atm, phi 0.662
H2(g) -29.10 -32.29 -3.18 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382
O2(g) -10.94 -14.10 -3.16 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 126.27 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.24e-01 liters/mole
P * Vm / RT: 0.54727 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.10 1.251e+02 0.639 7.037e+00 8.001e+00 9.645e-01
H2O(g) 0.07 1.171e+00 0.344 6.379e-02 7.491e-02 1.112e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.000e+00 9.989e-01
----------------------------Description of solution----------------------------
pH = 3.149 Charge balance
pe = 11.313 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 667
Density (g/cm³) = 0.99997
Volume (L) = 1.04264
Activity of water = 0.983
Ionic strength = 7.332e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.000e+00
Temperature (°C) = 75.00
Pressure (atm) = 126.27
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108626e+02
Total O = 5.742912e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.332e-04 7.100e-04 -3.135 -3.149 -0.014 0.00
OH- 3.255e-10 3.147e-10 -9.487 -9.502 -0.015 -4.87
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.38
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.567 -97.567 0.000 32.22
C(4) 1.000e+00
CO2 9.995e-01 9.997e-01 -0.000 -0.000 0.000 24.06
HCO3- 7.332e-04 7.092e-04 -3.135 -3.149 -0.014 25.84
CO3-2 9.876e-11 8.645e-11 -10.005 -10.063 -0.058 -6.95
H(0) 9.726e-33
H2 4.863e-33 4.864e-33 -32.313 -32.313 0.000 28.52
O(0) 1.779e-14
O2 8.893e-15 8.894e-15 -14.051 -14.051 0.000 32.64
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 126 atm)
CH4(g) -94.45 -97.57 -3.12 CH4
CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 125.1 atm, phi 0.639
H2(g) -29.13 -32.31 -3.19 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344
O2(g) -10.89 -14.05 -3.16 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 136.00 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.10e-01 liters/mole
P * Vm / RT: 0.52563 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.13 1.347e+02 0.618 8.001e+00 8.970e+00 9.685e-01
H2O(g) 0.12 1.309e+00 0.309 7.491e-02 8.717e-02 1.226e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.032e+00 1.030e+00
----------------------------Description of solution----------------------------
pH = 3.141 Charge balance
pe = 11.343 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 679
Density (g/cm³) = 1.00088
Volume (L) = 1.04287
Activity of water = 0.982
Ionic strength = 7.471e-04
Mass of water (kg) = 9.984e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.032e+00
Temperature (°C) = 75.00
Pressure (atm) = 136.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108381e+02
Total O = 5.747995e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.471e-04 7.232e-04 -3.127 -3.141 -0.014 0.00
OH- 3.220e-10 3.112e-10 -9.492 -9.507 -0.015 -4.90
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.735 -97.735 0.000 32.22
C(4) 1.032e+00
CO2 1.031e+00 1.032e+00 0.013 0.013 0.000 24.19
HCO3- 7.471e-04 7.224e-04 -3.127 -3.141 -0.015 25.86
CO3-2 9.994e-11 8.738e-11 -10.000 -10.059 -0.058 -6.85
H(0) 8.702e-33
H2 4.351e-33 4.352e-33 -32.361 -32.361 0.000 28.51
O(0) 2.180e-14
O2 1.090e-14 1.090e-14 -13.963 -13.962 0.000 32.62
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 136 atm)
CH4(g) -94.61 -97.74 -3.12 CH4
CO2(g) 1.92 0.01 -1.91 CO2 Pressure 134.7 atm, phi 0.618
H2(g) -29.17 -32.36 -3.19 H2
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309
O2(g) -10.80 -13.96 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 146.23 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.96e-02 liters/mole
P * Vm / RT: 0.50976 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.16 1.448e+02 0.597 8.970e+00 9.940e+00 9.705e-01
H2O(g) 0.17 1.464e+00 0.278 8.717e-02 1.005e-01 1.338e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.062e+00 1.060e+00
----------------------------Description of solution----------------------------
pH = 3.133 Charge balance
pe = 11.334 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 691
Density (g/cm³) = 1.00175
Volume (L) = 1.04302
Activity of water = 0.982
Ionic strength = 7.603e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.062e+00
Temperature (°C) = 75.00
Pressure (atm) = 146.23
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.108113e+02
Total O = 5.752554e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.603e-04 7.358e-04 -3.119 -3.133 -0.014 0.00
OH- 3.191e-10 3.083e-10 -9.496 -9.511 -0.015 -4.94
H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.36
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.598 -97.598 0.000 32.22
C(4) 1.062e+00
CO2 1.061e+00 1.061e+00 0.026 0.026 0.000 24.32
HCO3- 7.603e-04 7.350e-04 -3.119 -3.134 -0.015 25.88
CO3-2 1.012e-10 8.837e-11 -9.995 -10.054 -0.059 -6.74
H(0) 9.292e-33
H2 4.646e-33 4.647e-33 -32.333 -32.333 0.000 28.51
O(0) 1.874e-14
O2 9.372e-15 9.374e-15 -14.028 -14.028 0.000 32.59
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 146 atm)
CH4(g) -94.47 -97.60 -3.13 CH4
CO2(g) 1.94 0.03 -1.91 CO2 Pressure 144.8 atm, phi 0.597
H2(g) -29.14 -32.33 -3.20 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278
O2(g) -10.86 -14.03 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 157.41 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.07e-02 liters/mole
P * Vm / RT: 0.49971 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.19 1.558e+02 0.576 9.940e+00 1.091e+01 9.711e-01
H2O(g) 0.22 1.642e+00 0.250 1.005e-01 1.150e-01 1.444e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.091e+00 1.089e+00
----------------------------Description of solution----------------------------
pH = 3.126 Charge balance
pe = 11.340 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 703
Density (g/cm³) = 1.00262
Volume (L) = 1.04311
Activity of water = 0.981
Ionic strength = 7.735e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.091e+00
Temperature (°C) = 75.00
Pressure (atm) = 157.41
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.107825e+02
Total O = 5.756887e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.735e-04 7.483e-04 -3.112 -3.126 -0.014 0.00
OH- 3.166e-10 3.058e-10 -9.499 -9.515 -0.015 -4.97
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.35
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.583 -97.583 0.000 32.22
C(4) 1.091e+00
CO2 1.090e+00 1.091e+00 0.038 0.038 0.000 24.47
HCO3- 7.735e-04 7.475e-04 -3.112 -3.126 -0.015 25.90
CO3-2 1.025e-10 8.946e-11 -9.989 -10.048 -0.059 -6.62
H(0) 9.239e-33
H2 4.619e-33 4.620e-33 -32.335 -32.335 0.000 28.50
O(0) 1.856e-14
O2 9.278e-15 9.279e-15 -14.033 -14.032 0.000 32.56
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 157 atm)
CH4(g) -94.45 -97.58 -3.13 CH4
CO2(g) 1.95 0.04 -1.92 CO2 Pressure 155.8 atm, phi 0.576
H2(g) -29.13 -32.34 -3.20 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250
O2(g) -10.86 -14.03 -3.18 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 170.07 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.32e-02 liters/mole
P * Vm / RT: 0.49556 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.23 1.682e+02 0.555 1.091e+01 1.188e+01 9.706e-01
H2O(g) 0.27 1.847e+00 0.224 1.150e-01 1.304e-01 1.544e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.121e+00 1.118e+00
----------------------------Description of solution----------------------------
pH = 3.118 Charge balance
pe = 11.379 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 715
Density (g/cm³) = 1.00355
Volume (L) = 1.04317
Activity of water = 0.981
Ionic strength = 7.872e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.121e+00
Temperature (°C) = 75.00
Pressure (atm) = 170.07
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.107516e+02
Total O = 5.761230e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.872e-04 7.615e-04 -3.104 -3.118 -0.014 0.00
OH- 3.144e-10 3.036e-10 -9.503 -9.518 -0.015 -5.01
H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.34
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.831 -97.831 0.000 32.22
C(4) 1.121e+00
CO2 1.120e+00 1.120e+00 0.049 0.049 0.000 24.63
HCO3- 7.872e-04 7.606e-04 -3.104 -3.119 -0.015 25.92
CO3-2 1.041e-10 9.070e-11 -9.983 -10.042 -0.060 -6.49
H(0) 7.890e-33
H2 3.945e-33 3.946e-33 -32.404 -32.404 0.000 28.50
O(0) 2.483e-14
O2 1.242e-14 1.242e-14 -13.906 -13.906 0.000 32.53
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 170 atm)
CH4(g) -94.69 -97.83 -3.14 CH4
CO2(g) 1.97 0.05 -1.92 CO2 Pressure 168.2 atm, phi 0.555
H2(g) -29.20 -32.40 -3.21 H2
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224
O2(g) -10.72 -13.91 -3.18 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 184.73 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.69e-02 liters/mole
P * Vm / RT: 0.49749 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.26 1.826e+02 0.533 1.188e+01 1.285e+01 9.691e-01
H2O(g) 0.32 2.086e+00 0.200 1.304e-01 1.468e-01 1.634e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.152e+00 1.149e+00
----------------------------Description of solution----------------------------
pH = 3.110 Charge balance
pe = 11.390 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 729
Density (g/cm³) = 1.00454
Volume (L) = 1.04319
Activity of water = 0.980
Ionic strength = 8.020e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.152e+00
Temperature (°C) = 75.00
Pressure (atm) = 184.73
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.107189e+02
Total O = 5.765773e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.020e-04 7.756e-04 -3.096 -3.110 -0.015 0.00
OH- 3.124e-10 3.016e-10 -9.505 -9.521 -0.015 -5.05
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.33
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.846 -97.846 0.000 32.22
C(4) 1.152e+00
CO2 1.151e+00 1.152e+00 0.061 0.061 0.000 24.82
HCO3- 8.020e-04 7.747e-04 -3.096 -3.111 -0.015 25.95
CO3-2 1.058e-10 9.214e-11 -9.975 -10.036 -0.060 -6.34
H(0) 7.695e-33
H2 3.848e-33 3.848e-33 -32.415 -32.415 0.000 28.49
O(0) 2.538e-14
O2 1.269e-14 1.269e-14 -13.897 -13.896 0.000 32.49
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 185 atm)
CH4(g) -94.70 -97.85 -3.14 CH4
CO2(g) 1.99 0.06 -1.93 CO2 Pressure 182.6 atm, phi 0.533
H2(g) -29.20 -32.41 -3.21 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200
O2(g) -10.71 -13.90 -3.19 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 202.03 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.15e-02 liters/mole
P * Vm / RT: 0.50577 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.30 1.997e+02 0.510 1.285e+01 1.382e+01 9.669e-01
H2O(g) 0.37 2.368e+00 0.178 1.468e-01 1.639e-01 1.711e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.186e+00 1.182e+00
----------------------------Description of solution----------------------------
pH = 3.102 Charge balance
pe = 11.441 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 744
Density (g/cm³) = 1.00564
Volume (L) = 1.04319
Activity of water = 0.980
Ionic strength = 8.183e-04
Mass of water (kg) = 9.970e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.186e+00
Temperature (°C) = 75.00
Pressure (atm) = 202.03
Electrical balance (eq) = -1.212e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.106847e+02
Total O = 5.770674e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.183e-04 7.911e-04 -3.087 -3.102 -0.015 0.00
OH- 3.106e-10 2.997e-10 -9.508 -9.523 -0.015 -5.11
H2O 5.551e+01 9.798e-01 1.744 -0.009 0.000 18.32
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.190 -98.190 0.000 32.22
C(4) 1.186e+00
CO2 1.185e+00 1.185e+00 0.074 0.074 0.000 25.04
HCO3- 8.183e-04 7.903e-04 -3.087 -3.102 -0.015 25.98
CO3-2 1.079e-10 9.386e-11 -9.967 -10.028 -0.061 -6.17
H(0) 6.198e-33
H2 3.099e-33 3.100e-33 -32.509 -32.509 0.000 28.49
O(0) 3.785e-14
O2 1.893e-14 1.893e-14 -13.723 -13.723 0.000 32.45
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 202 atm)
CH4(g) -95.04 -98.19 -3.15 CH4
CO2(g) 2.01 0.07 -1.93 CO2 Pressure 199.7 atm, phi 0.510
H2(g) -29.29 -32.51 -3.22 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178
O2(g) -10.53 -13.72 -3.20 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 222.62 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.68e-02 liters/mole
P * Vm / RT: 0.52076 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.199e+02 0.487 1.382e+01 1.478e+01 9.642e-01
H2O(g) 0.43 2.702e+00 0.158 1.639e-01 1.816e-01 1.773e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.222e+00 1.218e+00
----------------------------Description of solution----------------------------
pH = 3.092 Charge balance
pe = 11.418 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 760
Density (g/cm³) = 1.00687
Volume (L) = 1.04317
Activity of water = 0.979
Ionic strength = 8.367e-04
Mass of water (kg) = 9.967e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.222e+00
Temperature (°C) = 75.00
Pressure (atm) = 222.62
Electrical balance (eq) = -1.212e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 53
Total H = 1.106492e+02
Total O = 5.776067e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.367e-04 8.086e-04 -3.077 -3.092 -0.015 0.00
OH- 3.091e-10 2.982e-10 -9.510 -9.526 -0.016 -5.17
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.30
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.923 -97.923 0.000 32.22
C(4) 1.222e+00
CO2 1.221e+00 1.221e+00 0.087 0.087 0.000 25.30
HCO3- 8.367e-04 8.077e-04 -3.077 -3.093 -0.015 26.01
CO3-2 1.105e-10 9.593e-11 -9.957 -10.018 -0.061 -5.96
H(0) 7.078e-33
H2 3.539e-33 3.540e-33 -32.451 -32.451 0.000 28.48
O(0) 2.792e-14
O2 1.396e-14 1.396e-14 -13.855 -13.855 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 223 atm)
CH4(g) -94.76 -97.92 -3.16 CH4
CO2(g) 2.03 0.09 -1.94 CO2 Pressure 219.9 atm, phi 0.487
H2(g) -29.22 -32.45 -3.23 H2
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158
O2(g) -10.65 -13.86 -3.21 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 247.29 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.27e-02 liters/mole
P * Vm / RT: 0.54294 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.609e-01
H2O(g) 0.49 3.098e+00 0.140 1.816e-01 1.997e-01 1.815e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.262e+00 1.257e+00
----------------------------Description of solution----------------------------
pH = 3.082 Charge balance
pe = 11.437 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 779
Density (g/cm³) = 1.00824
Volume (L) = 1.04313
Activity of water = 0.979
Ionic strength = 8.575e-04
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.262e+00
Temperature (°C) = 75.00
Pressure (atm) = 247.29
Electrical balance (eq) = -1.212e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 60
Total H = 1.106129e+02
Total O = 5.782063e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.575e-04 8.285e-04 -3.067 -3.082 -0.015 0.00
OH- 3.079e-10 2.969e-10 -9.512 -9.527 -0.016 -5.24
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.28
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.994 -97.994 0.000 32.22
C(4) 1.262e+00
CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 25.60
HCO3- 8.575e-04 8.275e-04 -3.067 -3.082 -0.015 26.05
CO3-2 1.135e-10 9.845e-11 -9.945 -10.007 -0.062 -5.72
H(0) 6.633e-33
H2 3.316e-33 3.317e-33 -32.479 -32.479 0.000 28.47
O(0) 3.034e-14
O2 1.517e-14 1.517e-14 -13.819 -13.819 0.000 32.34
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 247 atm)
CH4(g) -94.82 -97.99 -3.18 CH4
CO2(g) 2.05 0.10 -1.95 CO2 Pressure 244.2 atm, phi 0.464
H2(g) -29.24 -32.48 -3.24 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140
O2(g) -10.60 -13.82 -3.22 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 276.93 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.91e-02 liters/mole
P * Vm / RT: 0.57294 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.734e+02 0.441 1.574e+01 1.670e+01 9.574e-01
H2O(g) 0.55 3.570e+00 0.123 1.997e-01 2.181e-01 1.836e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.305e+00 1.300e+00
----------------------------Description of solution----------------------------
pH = 3.070 Charge balance
pe = 11.467 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 800
Density (g/cm³) = 1.00978
Volume (L) = 1.04307
Activity of water = 0.978
Ionic strength = 8.814e-04
Mass of water (kg) = 9.961e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.305e+00
Temperature (°C) = 75.00
Pressure (atm) = 276.93
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 67
Total H = 1.105762e+02
Total O = 5.788748e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.814e-04 8.512e-04 -3.055 -3.070 -0.015 0.00
OH- 3.071e-10 2.961e-10 -9.513 -9.529 -0.016 -5.33
H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.26
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.139 -98.139 0.000 32.22
C(4) 1.305e+00
CO2 1.304e+00 1.304e+00 0.115 0.115 0.000 25.96
HCO3- 8.814e-04 8.502e-04 -3.055 -3.070 -0.016 26.10
CO3-2 1.172e-10 1.015e-10 -9.931 -9.993 -0.063 -5.43
H(0) 5.932e-33
H2 2.966e-33 2.967e-33 -32.528 -32.528 0.000 28.45
O(0) 3.588e-14
O2 1.794e-14 1.794e-14 -13.746 -13.746 0.000 32.27
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 277 atm)
CH4(g) -94.95 -98.14 -3.19 CH4
CO2(g) 2.08 0.12 -1.97 CO2 Pressure 273.4 atm, phi 0.441
H2(g) -29.28 -32.53 -3.25 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123
O2(g) -10.51 -13.75 -3.23 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 312.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.59e-02 liters/mole
P * Vm / RT: 0.61153 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.49 3.084e+02 0.421 1.670e+01 1.765e+01 9.537e-01
H2O(g) 0.62 4.131e+00 0.109 2.181e-01 2.364e-01 1.832e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.352e+00 1.346e+00
----------------------------Description of solution----------------------------
pH = 3.057 Charge balance
pe = 11.486 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 825
Density (g/cm³) = 1.01150
Volume (L) = 1.04298
Activity of water = 0.977
Ionic strength = 9.090e-04
Mass of water (kg) = 9.957e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.352e+00
Temperature (°C) = 75.00
Pressure (atm) = 312.56
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 76
Total H = 1.105396e+02
Total O = 5.796174e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.090e-04 8.775e-04 -3.041 -3.057 -0.015 0.00
OH- 3.070e-10 2.958e-10 -9.513 -9.529 -0.016 -5.43
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.23
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.197 -98.197 0.000 32.22
C(4) 1.352e+00
CO2 1.351e+00 1.351e+00 0.131 0.131 0.000 26.37
HCO3- 9.090e-04 8.764e-04 -3.041 -3.057 -0.016 26.16
CO3-2 1.218e-10 1.053e-10 -9.914 -9.978 -0.063 -5.09
H(0) 5.555e-33
H2 2.778e-33 2.778e-33 -32.556 -32.556 0.000 28.44
O(0) 3.827e-14
O2 1.914e-14 1.914e-14 -13.718 -13.718 0.000 32.18
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 313 atm)
CH4(g) -94.99 -98.20 -3.21 CH4
CO2(g) 2.11 0.13 -1.98 CO2 Pressure 308.4 atm, phi 0.421
H2(g) -29.29 -32.56 -3.27 H2
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109
O2(g) -10.47 -13.72 -3.25 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 355.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.30e-02 liters/mole
P * Vm / RT: 0.65971 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.54 3.506e+02 0.402 1.765e+01 1.860e+01 9.501e-01
H2O(g) 0.68 4.795e+00 0.096 2.364e-01 2.544e-01 1.798e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.402e+00 1.396e+00
----------------------------Description of solution----------------------------
pH = 3.042 Charge balance
pe = 11.492 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 854
Density (g/cm³) = 1.01343
Volume (L) = 1.04285
Activity of water = 0.976
Ionic strength = 9.410e-04
Mass of water (kg) = 9.954e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.402e+00
Temperature (°C) = 75.00
Pressure (atm) = 355.43
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 85
Total H = 1.105036e+02
Total O = 5.804347e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.410e-04 9.080e-04 -3.026 -3.042 -0.016 0.00
OH- 3.076e-10 2.962e-10 -9.512 -9.528 -0.016 -5.54
H2O 5.551e+01 9.761e-01 1.744 -0.010 0.000 18.20
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.130 -98.130 0.000 32.22
C(4) 1.402e+00
CO2 1.401e+00 1.402e+00 0.147 0.147 0.000 26.87
HCO3- 9.410e-04 9.069e-04 -3.026 -3.042 -0.016 26.23
CO3-2 1.274e-10 1.099e-10 -9.895 -9.959 -0.064 -4.69
H(0) 5.557e-33
H2 2.779e-33 2.779e-33 -32.556 -32.556 0.000 28.42
O(0) 3.530e-14
O2 1.765e-14 1.766e-14 -13.753 -13.753 0.000 32.08
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 355 atm)
CH4(g) -94.90 -98.13 -3.23 CH4
CO2(g) 2.15 0.15 -2.00 CO2 Pressure 350.6 atm, phi 0.402
H2(g) -29.27 -32.56 -3.29 H2
H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096
O2(g) -10.48 -13.75 -3.27 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 407.04 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.04e-02 liters/mole
P * Vm / RT: 0.71874 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.60 4.015e+02 0.385 1.860e+01 1.955e+01 9.471e-01
H2O(g) 0.75 5.580e+00 0.085 2.544e-01 2.717e-01 1.732e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.456e+00 1.449e+00
----------------------------Description of solution----------------------------
pH = 3.025 Charge balance
pe = 11.526 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 888
Density (g/cm³) = 1.01556
Volume (L) = 1.04264
Activity of water = 0.975
Ionic strength = 9.785e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.456e+00
Temperature (°C) = 75.00
Pressure (atm) = 407.04
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 97
Total H = 1.104690e+02
Total O = 5.813201e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.785e-04 9.437e-04 -3.009 -3.025 -0.016 0.00
OH- 3.092e-10 2.976e-10 -9.510 -9.526 -0.017 -5.68
H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.276 -98.276 0.000 32.22
C(4) 1.456e+00
CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 27.44
HCO3- 9.785e-04 9.425e-04 -3.009 -3.026 -0.016 26.31
CO3-2 1.342e-10 1.155e-10 -9.872 -9.937 -0.065 -4.22
H(0) 4.887e-33
H2 2.444e-33 2.444e-33 -32.612 -32.612 0.000 28.40
O(0) 4.148e-14
O2 2.074e-14 2.075e-14 -13.683 -13.683 0.000 31.97
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 407 atm)
CH4(g) -95.02 -98.28 -3.25 CH4
CO2(g) 2.19 0.16 -2.03 CO2 Pressure 401.5 atm, phi 0.385
H2(g) -29.30 -32.61 -3.31 H2
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085
O2(g) -10.39 -13.68 -3.30 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 469.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.81e-02 liters/mole
P * Vm / RT: 0.79025 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.67 4.627e+02 0.373 1.955e+01 2.050e+01 9.450e-01
H2O(g) 0.81 6.503e+00 0.076 2.717e-01 2.880e-01 1.631e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.512e+00 1.504e+00
----------------------------Description of solution----------------------------
pH = 3.006 Charge balance
pe = 12.122 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 928
Density (g/cm³) = 1.01792
Volume (L) = 1.04231
Activity of water = 0.974
Ionic strength = 1.023e-03
Mass of water (kg) = 9.948e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.512e+00
Temperature (°C) = 75.00
Pressure (atm) = 469.24
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.104363e+02
Total O = 5.822563e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.023e-03 9.857e-04 -2.990 -3.006 -0.016 0.00
OH- 3.123e-10 3.003e-10 -9.505 -9.522 -0.017 -5.83
H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 18.11
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -102.912 -102.912 0.000 32.22
C(4) 1.512e+00
CO2 1.511e+00 1.511e+00 0.179 0.179 0.000 28.10
HCO3- 1.023e-03 9.844e-04 -2.990 -3.007 -0.017 26.40
CO3-2 1.428e-10 1.225e-10 -9.845 -9.912 -0.066 -3.68
H(0) 3.217e-34
H2 1.609e-34 1.609e-34 -33.794 -33.793 0.000 28.38
O(0) 8.533e-12
O2 4.267e-12 4.268e-12 -11.370 -11.370 0.000 31.84
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 469 atm)
CH4(g) -99.63 -102.91 -3.28 CH4
CO2(g) 2.24 0.18 -2.06 CO2 Pressure 462.7 atm, phi 0.373
H2(g) -30.46 -33.79 -3.33 H2
H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076
O2(g) -8.05 -11.37 -3.32 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 544.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.60e-02 liters/mole
P * Vm / RT: 0.87640 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.73 5.368e+02 0.364 2.050e+01 2.144e+01 9.449e-01
H2O(g) 0.88 7.585e+00 0.068 2.880e-01 3.029e-01 1.490e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.567e+00 1.559e+00
----------------------------Description of solution----------------------------
pH = 2.985 Charge balance
pe = 12.142 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 975
Density (g/cm³) = 1.02052
Volume (L) = 1.04177
Activity of water = 0.973
Ionic strength = 1.075e-03
Mass of water (kg) = 9.945e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.567e+00
Temperature (°C) = 75.00
Pressure (atm) = 544.43
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 9
Total H = 1.104065e+02
Total O = 5.832097e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.075e-03 1.036e-03 -2.968 -2.985 -0.016 0.00
OH- 3.172e-10 3.049e-10 -9.499 -9.516 -0.017 -6.01
H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 18.06
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -102.924 -102.924 0.000 32.22
C(4) 1.567e+00
CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 28.87
HCO3- 1.075e-03 1.034e-03 -2.968 -2.985 -0.017 26.51
CO3-2 1.535e-10 1.313e-10 -9.814 -9.882 -0.068 -3.04
H(0) 3.005e-34
H2 1.503e-34 1.503e-34 -33.823 -33.823 0.000 28.36
O(0) 8.518e-12
O2 4.259e-12 4.260e-12 -11.371 -11.371 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 544 atm)
CH4(g) -99.60 -102.92 -3.32 CH4
CO2(g) 2.29 0.19 -2.10 CO2 Pressure 536.8 atm, phi 0.364
H2(g) -30.46 -33.82 -3.37 H2
H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068
O2(g) -8.01 -11.37 -3.36 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 635.80 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.40e-02 liters/mole
P * Vm / RT: 0.98018 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.80 6.270e+02 0.360 2.144e+01 2.239e+01 9.478e-01
H2O(g) 0.95 8.849e+00 0.062 3.029e-01 3.160e-01 1.305e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.620e+00 1.611e+00
----------------------------Description of solution----------------------------
pH = 2.960 Charge balance
pe = 12.165 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 1032
Density (g/cm³) = 1.02336
Volume (L) = 1.04089
Activity of water = 0.972
Ionic strength = 1.139e-03
Mass of water (kg) = 9.943e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.620e+00
Temperature (°C) = 75.00
Pressure (atm) = 635.80
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.103805e+02
Total O = 5.841224e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.139e-03 1.096e-03 -2.944 -2.960 -0.017 0.00
OH- 3.248e-10 3.118e-10 -9.488 -9.506 -0.018 -6.21
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 17.99
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -102.944 -102.944 0.000 32.22
C(4) 1.620e+00
CO2 1.619e+00 1.620e+00 0.209 0.209 0.000 29.75
HCO3- 1.139e-03 1.094e-03 -2.944 -2.961 -0.017 26.64
CO3-2 1.670e-10 1.424e-10 -9.777 -9.847 -0.069 -2.30
H(0) 2.762e-34
H2 1.381e-34 1.381e-34 -33.860 -33.860 0.000 28.33
O(0) 8.538e-12
O2 4.269e-12 4.270e-12 -11.370 -11.370 0.000 31.51
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 636 atm)
CH4(g) -99.58 -102.94 -3.37 CH4
CO2(g) 2.35 0.21 -2.14 CO2 Pressure 627.0 atm, phi 0.360
H2(g) -30.45 -33.86 -3.41 H2
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062
O2(g) -7.97 -11.37 -3.40 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 747.83 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.22e-02 liters/mole
P * Vm / RT: 1.10582 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.87 7.375e+02 0.363 2.239e+01 2.334e+01 9.558e-01
H2O(g) 1.01 1.032e+01 0.057 3.160e-01 3.267e-01 1.068e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.665e+00 1.655e+00
----------------------------Description of solution----------------------------
pH = 2.932 Charge balance
pe = 12.192 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 1102
Density (g/cm³) = 1.02648
Volume (L) = 1.03944
Activity of water = 0.972
Ionic strength = 1.216e-03
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.665e+00
Temperature (°C) = 75.00
Pressure (atm) = 747.83
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.103591e+02
Total O = 5.848994e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.216e-03 1.169e-03 -2.915 -2.932 -0.017 0.00
OH- 3.361e-10 3.224e-10 -9.474 -9.492 -0.018 -6.44
H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.92
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -102.968 -102.968 0.000 32.22
C(4) 1.665e+00
CO2 1.664e+00 1.664e+00 0.221 0.221 0.000 30.76
HCO3- 1.216e-03 1.168e-03 -2.915 -2.933 -0.018 26.79
CO3-2 1.843e-10 1.565e-10 -9.734 -9.805 -0.071 -1.44
H(0) 2.496e-34
H2 1.248e-34 1.248e-34 -33.904 -33.904 0.000 28.29
O(0) 8.533e-12
O2 4.266e-12 4.268e-12 -11.370 -11.370 0.000 31.30
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 748 atm)
CH4(g) -99.55 -102.97 -3.42 CH4
CO2(g) 2.43 0.22 -2.21 CO2 Pressure 737.5 atm, phi 0.363
H2(g) -30.45 -33.90 -3.45 H2
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057
O2(g) -7.92 -11.37 -3.45 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 887.17 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.06e-02 liters/mole
P * Vm / RT: 1.25973 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.94 8.751e+02 0.375 2.334e+01 2.432e+01 9.718e-01
H2O(g) 1.08 1.203e+01 0.053 3.267e-01 3.344e-01 7.694e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.694e+00 1.683e+00
----------------------------Description of solution----------------------------
pH = 2.899 Charge balance
pe = 12.222 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 1189
Density (g/cm³) = 1.02993
Volume (L) = 1.03703
Activity of water = 0.971
Ionic strength = 1.313e-03
Mass of water (kg) = 9.940e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.694e+00
Temperature (°C) = 75.00
Pressure (atm) = 887.17
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.103437e+02
Total O = 5.853872e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.313e-03 1.261e-03 -2.882 -2.899 -0.018 0.00
OH- 3.530e-10 3.382e-10 -9.452 -9.471 -0.019 -6.70
H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 17.82
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -103.002 -103.002 0.000 32.22
C(4) 1.694e+00
CO2 1.692e+00 1.693e+00 0.228 0.229 0.000 31.93
HCO3- 1.313e-03 1.259e-03 -2.882 -2.900 -0.018 26.97
CO3-2 2.071e-10 1.750e-10 -9.684 -9.757 -0.073 -0.43
H(0) 2.200e-34
H2 1.100e-34 1.101e-34 -33.959 -33.958 0.000 28.25
O(0) 8.542e-12
O2 4.271e-12 4.272e-12 -11.369 -11.369 0.000 31.07
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 887 atm)
CH4(g) -99.51 -103.00 -3.49 CH4
CO2(g) 2.52 0.23 -2.29 CO2 Pressure 875.1 atm, phi 0.375
H2(g) -30.45 -33.96 -3.51 H2
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053
O2(g) -7.85 -11.37 -3.52 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1064.40 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.90e-02 liters/mole
P * Vm / RT: 1.45222 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.02 1.050e+03 0.401 2.432e+01 2.532e+01 1.001e+00
H2O(g) 1.15 1.403e+01 0.051 3.344e-01 3.382e-01 3.853e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.693e+00 1.683e+00
----------------------------Description of solution----------------------------
pH = 2.860 Charge balance
pe = 12.258 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 1302
Density (g/cm³) = 1.03385
Volume (L) = 1.03301
Activity of water = 0.971
Ionic strength = 1.439e-03
Mass of water (kg) = 9.939e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.693e+00
Temperature (°C) = 75.00
Pressure (atm) = 1064.40
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.103360e+02
Total O = 5.853380e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.439e-03 1.380e-03 -2.842 -2.860 -0.018 0.00
OH- 3.789e-10 3.624e-10 -9.421 -9.441 -0.019 -7.00
H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 17.71
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -103.048 -103.048 0.000 32.22
C(4) 1.693e+00
CO2 1.692e+00 1.692e+00 0.228 0.228 0.000 33.29
HCO3- 1.439e-03 1.378e-03 -2.842 -2.861 -0.019 27.17
CO3-2 2.381e-10 2.000e-10 -9.623 -9.699 -0.076 0.75
H(0) 1.878e-34
H2 9.388e-35 9.391e-35 -34.027 -34.027 0.000 28.21
O(0) 8.545e-12
O2 4.273e-12 4.274e-12 -11.369 -11.369 0.000 30.79
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 1064 atm)
CH4(g) -99.47 -103.05 -3.58 CH4
CO2(g) 2.62 0.23 -2.40 CO2 Pressure 1050.4 atm, phi 0.401
H2(g) -30.44 -34.03 -3.59 H2
H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051
O2(g) -7.77 -11.37 -3.60 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION_TEMPERATURE 4
100
USER_GRAPH 2
-headings 100C
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.00 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.04e+01 liters/mole
P * Vm / RT: 0.99132 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 0.401 0.000e+00 0.000e+00 0.000e+00
H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 6.120 Charge balance
pe = 6.720 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1
Density (g/cm³) = 0.95835
Volume (L) = 1.04285
Activity of water = 1.000
Ionic strength = 7.610e-07
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 100.00
Pressure (atm) = 1.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08
Iterations = 23
Total H = 1.109467e+02
Total O = 5.547337e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96
H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80
H(0) 1.629e-29
H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57
O(0) 2.746e-15
O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 1 atm)
H2(g) -25.99 -29.09 -3.10 H2
H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991
O2(g) -11.75 -14.86 -3.11 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 23.30 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.23e+00 liters/mole
P * Vm / RT: 0.93392 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.35 2.216e+01 0.939 0.000e+00 7.751e-01 7.751e-01
H2O(g) 0.06 1.138e+00 0.877 3.285e-02 3.980e-02 6.953e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.251e-01 2.249e-01
----------------------------Description of solution----------------------------
pH = 3.536 Charge balance
pe = 9.304 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 365
Density (g/cm³) = 0.96452
Volume (L) = 1.04631
Activity of water = 0.996
Ionic strength = 2.979e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 2.251e-01
Temperature (°C) = 100.00
Pressure (atm) = 23.30
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109328e+02
Total O = 5.591628e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.979e-04 2.913e-04 -3.526 -3.536 -0.010 0.00
OH- 2.059e-09 2.012e-09 -8.686 -8.696 -0.010 -6.02
H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.78
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -87.879 -87.879 0.000 32.22
C(4) 2.251e-01
CO2 2.248e-01 2.248e-01 -0.648 -0.648 0.000 21.19
HCO3- 2.979e-04 2.911e-04 -3.526 -3.536 -0.010 24.74
CO3-2 7.886e-11 7.190e-11 -10.103 -10.143 -0.040 -13.79
H(0) 1.600e-29
H2 7.998e-30 7.999e-30 -29.097 -29.097 0.000 28.56
O(0) 2.718e-15
O2 1.359e-15 1.359e-15 -14.867 -14.867 0.000 33.82
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 23 atm)
CH4(g) -84.80 -87.88 -3.07 CH4
CO2(g) 1.32 -0.65 -1.97 CO2 Pressure 22.2 atm, phi 0.939
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) -11.74 -14.87 -3.13 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 44.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.09e-01 liters/mole
P * Vm / RT: 0.87720 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.63 4.285e+01 0.888 7.751e-01 1.595e+00 8.201e-01
H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.343e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.052e-01 4.048e-01
----------------------------Description of solution----------------------------
pH = 3.406 Charge balance
pe = 9.296 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 492
Density (g/cm³) = 0.96943
Volume (L) = 1.04902
Activity of water = 0.993
Ionic strength = 4.027e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 4.052e-01
Temperature (°C) = 100.00
Pressure (atm) = 44.14
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.109161e+02
Total O = 5.626768e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.027e-04 3.924e-04 -3.395 -3.406 -0.011 0.00
OH- 1.556e-09 1.514e-09 -8.808 -8.820 -0.012 -6.11
H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -86.540 -86.540 0.000 32.22
C(4) 4.052e-01
CO2 4.048e-01 4.048e-01 -0.393 -0.393 0.000 21.54
HCO3- 4.027e-04 3.921e-04 -3.395 -3.407 -0.012 24.81
CO3-2 8.208e-11 7.378e-11 -10.086 -10.132 -0.046 -13.46
H(0) 2.947e-29
H2 1.473e-29 1.473e-29 -28.832 -28.832 0.000 28.55
O(0) 7.676e-16
O2 3.838e-16 3.839e-16 -15.416 -15.416 0.000 33.76
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 44 atm)
CH4(g) -83.46 -86.54 -3.08 CH4
CO2(g) 1.58 -0.39 -1.97 CO2 Pressure 42.8 atm, phi 0.888
H2(g) -25.71 -28.83 -3.12 H2
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779
O2(g) -12.28 -15.42 -3.14 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 63.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.98e-01 liters/mole
P * Vm / RT: 0.82518 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.79 6.196e+01 0.843 1.595e+00 2.452e+00 8.570e-01
H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.799e-02 9.848e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.484e-01 5.478e-01
----------------------------Description of solution----------------------------
pH = 3.339 Charge balance
pe = 2.255 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 575
Density (g/cm³) = 0.97333
Volume (L) = 1.05110
Activity of water = 0.991
Ionic strength = 4.713e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 5.484e-01
Temperature (°C) = 100.00
Pressure (atm) = 63.43
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.108964e+02
Total O = 5.654386e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.713e-04 4.583e-04 -3.327 -3.339 -0.012 0.00
OH- 1.353e-09 1.314e-09 -8.869 -8.881 -0.013 -6.19
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74
C(-4) 2.816e-30
CH4 2.816e-30 2.816e-30 -29.550 -29.550 0.000 32.22
C(4) 5.484e-01
CO2 5.479e-01 5.480e-01 -0.261 -0.261 0.000 21.86
HCO3- 4.713e-04 4.580e-04 -3.327 -3.339 -0.012 24.86
CO3-2 8.472e-11 7.553e-11 -10.072 -10.122 -0.050 -13.18
H(0) 4.772e-15
H2 2.386e-15 2.386e-15 -14.622 -14.622 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -43.851 -43.851 0.000 33.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 63 atm)
CH4(g) -26.46 -29.55 -3.09 CH4
CO2(g) 1.72 -0.26 -1.98 CO2 Pressure 62.0 atm, phi 0.843
H2(g) -11.50 -14.62 -3.13 H2
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694
O2(g) -40.71 -43.85 -3.14 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 81.22 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.93e-01 liters/mole
P * Vm / RT: 0.77836 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.90 7.956e+01 0.804 2.452e+00 3.338e+00 8.861e-01
H2O(g) 0.22 1.655e+00 0.620 5.799e-02 6.944e-02 1.144e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.626e-01 6.617e-01
----------------------------Description of solution----------------------------
pH = 3.296 Charge balance
pe = 2.111 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 635
Density (g/cm³) = 0.97646
Volume (L) = 1.05266
Activity of water = 0.989
Ionic strength = 5.208e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 6.626e-01
Temperature (°C) = 100.00
Pressure (atm) = 81.22
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108736e+02
Total O = 5.676025e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.208e-04 5.058e-04 -3.283 -3.296 -0.013 0.00
OH- 1.243e-09 1.206e-09 -8.905 -8.919 -0.013 -6.27
H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72
C(-4) 1.031e-28
CH4 1.031e-28 1.031e-28 -27.987 -27.987 0.000 32.22
C(4) 6.626e-01
CO2 6.621e-01 6.621e-01 -0.179 -0.179 0.000 22.14
HCO3- 5.208e-04 5.054e-04 -3.283 -3.296 -0.013 24.91
CO3-2 8.704e-11 7.717e-11 -10.060 -10.113 -0.052 -12.92
H(0) 1.107e-14
H2 5.537e-15 5.538e-15 -14.257 -14.257 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.598 -44.598 0.000 33.64
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 81 atm)
CH4(g) -24.89 -27.99 -3.10 CH4
CO2(g) 1.81 -0.18 -1.99 CO2 Pressure 79.6 atm, phi 0.804
H2(g) -11.12 -14.26 -3.13 H2
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620
O2(g) -41.44 -44.60 -3.15 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 97.70 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.31e-01 liters/mole
P * Vm / RT: 0.73701 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.584e+01 0.770 3.338e+00 4.247e+00 9.084e-01
H2O(g) 0.27 1.863e+00 0.556 6.944e-02 8.253e-02 1.310e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.545e-01 7.534e-01
----------------------------Description of solution----------------------------
pH = 3.266 Charge balance
pe = 2.238 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 681
Density (g/cm³) = 0.97899
Volume (L) = 1.05381
Activity of water = 0.987
Ionic strength = 5.584e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 7.545e-01
Temperature (°C) = 100.00
Pressure (atm) = 97.70
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108474e+02
Total O = 5.693039e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.584e-04 5.418e-04 -3.253 -3.266 -0.013 0.00
OH- 1.176e-09 1.139e-09 -8.930 -8.943 -0.014 -6.33
H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71
C(-4) 1.935e-29
CH4 1.935e-29 1.935e-29 -28.713 -28.713 0.000 32.22
C(4) 7.545e-01
CO2 7.539e-01 7.540e-01 -0.123 -0.123 0.000 22.40
HCO3- 5.584e-04 5.413e-04 -3.253 -3.267 -0.013 24.96
CO3-2 8.912e-11 7.871e-11 -10.050 -10.104 -0.054 -12.68
H(0) 6.987e-15
H2 3.493e-15 3.494e-15 -14.457 -14.457 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.211 -44.211 0.000 33.58
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 98 atm)
CH4(g) -25.60 -28.71 -3.11 CH4
CO2(g) 1.87 -0.12 -1.99 CO2 Pressure 95.8 atm, phi 0.770
H2(g) -11.32 -14.46 -3.14 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556
O2(g) -41.05 -44.21 -3.16 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 113.13 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.90e-01 liters/mole
P * Vm / RT: 0.70120 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.05 1.110e+02 0.740 4.247e+00 5.172e+00 9.250e-01
H2O(g) 0.32 2.090e+00 0.499 8.253e-02 9.732e-02 1.479e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.298e-01 8.283e-01
----------------------------Description of solution----------------------------
pH = 3.244 Charge balance
pe = 2.101 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 717
Density (g/cm³) = 0.98110
Volume (L) = 1.05464
Activity of water = 0.986
Ionic strength = 5.883e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 8.298e-01
Temperature (°C) = 100.00
Pressure (atm) = 113.13
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.108178e+02
Total O = 5.706553e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.883e-04 5.704e-04 -3.230 -3.244 -0.013 0.00
OH- 1.131e-09 1.095e-09 -8.947 -8.961 -0.014 -6.40
H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70
C(-4) 3.916e-28
CH4 3.916e-28 3.916e-28 -27.407 -27.407 0.000 32.22
C(4) 8.298e-01
CO2 8.292e-01 8.293e-01 -0.081 -0.081 0.000 22.65
HCO3- 5.883e-04 5.699e-04 -3.230 -3.244 -0.014 25.00
CO3-2 9.104e-11 8.016e-11 -10.041 -10.096 -0.055 -12.46
H(0) 1.434e-14
H2 7.168e-15 7.169e-15 -14.145 -14.145 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.848 -44.848 0.000 33.54
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 113 atm)
CH4(g) -24.29 -27.41 -3.12 CH4
CO2(g) 1.91 -0.08 -2.00 CO2 Pressure 111.0 atm, phi 0.740
H2(g) -11.00 -14.14 -3.15 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499
O2(g) -41.68 -44.85 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 127.84 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.61e-01 liters/mole
P * Vm / RT: 0.67093 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.10 1.255e+02 0.713 5.172e+00 6.109e+00 9.372e-01
H2O(g) 0.37 2.338e+00 0.450 9.732e-02 1.138e-01 1.649e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.930e-01 8.912e-01
----------------------------Description of solution----------------------------
pH = 3.226 Charge balance
pe = 2.088 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 747
Density (g/cm³) = 0.98289
Volume (L) = 1.05522
Activity of water = 0.985
Ionic strength = 6.129e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 8.930e-01
Temperature (°C) = 100.00
Pressure (atm) = 127.84
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.107848e+02
Total O = 5.717470e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.129e-04 5.939e-04 -3.213 -3.226 -0.014 0.00
OH- 1.099e-09 1.063e-09 -8.959 -8.973 -0.014 -6.46
H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68
C(-4) 7.265e-28
CH4 7.265e-28 7.266e-28 -27.139 -27.139 0.000 32.22
C(4) 8.930e-01
CO2 8.924e-01 8.925e-01 -0.049 -0.049 0.000 22.87
HCO3- 6.129e-04 5.934e-04 -3.213 -3.227 -0.014 25.04
CO3-2 9.285e-11 8.156e-11 -10.032 -10.089 -0.056 -12.26
H(0) 1.628e-14
H2 8.141e-15 8.143e-15 -14.089 -14.089 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.971 -44.971 0.000 33.49
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 128 atm)
CH4(g) -24.02 -27.14 -3.12 CH4
CO2(g) 1.95 -0.05 -2.00 CO2 Pressure 125.5 atm, phi 0.713
H2(g) -10.94 -14.09 -3.15 H2
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450
O2(g) -41.80 -44.97 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 142.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.39e-01 liters/mole
P * Vm / RT: 0.64613 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.14 1.396e+02 0.688 6.109e+00 7.055e+00 9.458e-01
H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.477e-01 9.454e-01
----------------------------Description of solution----------------------------
pH = 3.212 Charge balance
pe = 2.020 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 772
Density (g/cm³) = 0.98447
Volume (L) = 1.05562
Activity of water = 0.984
Ionic strength = 6.341e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 9.477e-01
Temperature (°C) = 100.00
Pressure (atm) = 142.19
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.107484e+02
Total O = 5.726502e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.341e-04 6.142e-04 -3.198 -3.212 -0.014 0.00
OH- 1.075e-09 1.039e-09 -8.969 -8.983 -0.015 -6.51
H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67
C(-4) 3.488e-27
CH4 3.488e-27 3.489e-27 -26.457 -26.457 0.000 32.22
C(4) 9.477e-01
CO2 9.470e-01 9.472e-01 -0.024 -0.024 0.000 23.09
HCO3- 6.341e-04 6.136e-04 -3.198 -3.212 -0.014 25.08
CO3-2 9.460e-11 8.293e-11 -10.024 -10.081 -0.057 -12.06
H(0) 2.354e-14
H2 1.177e-14 1.177e-14 -13.929 -13.929 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.303 -45.303 0.000 33.45
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 142 atm)
CH4(g) -23.33 -26.46 -3.13 CH4
CO2(g) 1.98 -0.02 -2.01 CO2 Pressure 139.6 atm, phi 0.688
H2(g) -10.77 -13.93 -3.16 H2
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406
O2(g) -42.12 -45.30 -3.18 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 156.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.23e-01 liters/mole
P * Vm / RT: 0.62675 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.19 1.536e+02 0.666 7.055e+00 8.006e+00 9.516e-01
H2O(g) 0.46 2.914e+00 0.367 1.320e-01 1.518e-01 1.983e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.966e-01 9.938e-01
----------------------------Description of solution----------------------------
pH = 3.199 Charge balance
pe = 1.845 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 795
Density (g/cm³) = 0.98591
Volume (L) = 1.05588
Activity of water = 0.983
Ionic strength = 6.531e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 9.966e-01
Temperature (°C) = 100.00
Pressure (atm) = 156.56
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.107088e+02
Total O = 5.734203e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.531e-04 6.323e-04 -3.185 -3.199 -0.014 0.00
OH- 1.056e-09 1.021e-09 -8.976 -8.991 -0.015 -6.57
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66
C(-4) 1.145e-25
CH4 1.145e-25 1.145e-25 -24.941 -24.941 0.000 32.22
C(4) 9.966e-01
CO2 9.959e-01 9.961e-01 -0.002 -0.002 0.000 23.31
HCO3- 6.531e-04 6.317e-04 -3.185 -3.199 -0.014 25.12
CO3-2 9.635e-11 8.432e-11 -10.016 -10.074 -0.058 -11.86
H(0) 5.517e-14
H2 2.758e-14 2.759e-14 -13.559 -13.559 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.054 -46.054 0.000 33.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 157 atm)
CH4(g) -21.81 -24.94 -3.14 CH4
CO2(g) 2.01 -0.00 -2.01 CO2 Pressure 153.6 atm, phi 0.666
H2(g) -10.40 -13.56 -3.16 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367
O2(g) -42.87 -46.05 -3.19 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 171.39 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.09e-01 liters/mole
P * Vm / RT: 0.61275 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.23 1.681e+02 0.644 8.006e+00 8.961e+00 9.553e-01
H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.141e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.042e+00 1.039e+00
----------------------------Description of solution----------------------------
pH = 3.188 Charge balance
pe = 1.765 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 817
Density (g/cm³) = 0.98727
Volume (L) = 1.05604
Activity of water = 0.982
Ionic strength = 6.708e-04
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.042e+00
Temperature (°C) = 100.00
Pressure (atm) = 171.39
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.106660e+02
Total O = 5.741009e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.708e-04 6.492e-04 -3.173 -3.188 -0.014 0.00
OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.63
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64
C(-4) 6.241e-25
CH4 6.241e-25 6.242e-25 -24.205 -24.205 0.000 32.22
C(4) 1.042e+00
CO2 1.041e+00 1.041e+00 0.018 0.018 0.000 23.54
HCO3- 6.708e-04 6.486e-04 -3.173 -3.188 -0.015 25.15
CO3-2 9.816e-11 8.576e-11 -10.008 -10.067 -0.059 -11.66
H(0) 8.263e-14
H2 4.131e-14 4.132e-14 -13.384 -13.384 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.417 -46.417 0.000 33.36
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 171 atm)
CH4(g) -21.06 -24.20 -3.14 CH4
CO2(g) 2.03 0.02 -2.02 CO2 Pressure 168.1 atm, phi 0.644
H2(g) -10.21 -13.38 -3.17 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.3 atm, phi 0.331
O2(g) -43.22 -46.42 -3.20 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 187.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.89e-02 liters/mole
P * Vm / RT: 0.60415 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.26 1.835e+02 0.623 8.961e+00 9.919e+00 9.573e-01
H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.085e+00 1.081e+00
----------------------------Description of solution----------------------------
pH = 3.177 Charge balance
pe = 1.760 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 837
Density (g/cm³) = 0.98859
Volume (L) = 1.05611
Activity of water = 0.982
Ionic strength = 6.880e-04
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.085e+00
Temperature (°C) = 100.00
Pressure (atm) = 187.12
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.106202e+02
Total O = 5.747265e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.880e-04 6.656e-04 -3.162 -3.177 -0.014 0.00
OH- 1.029e-09 9.936e-10 -8.988 -9.003 -0.015 -6.69
H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63
C(-4) 8.643e-25
CH4 8.643e-25 8.644e-25 -24.063 -24.063 0.000 32.22
C(4) 1.085e+00
CO2 1.084e+00 1.085e+00 0.035 0.035 0.000 23.77
HCO3- 6.880e-04 6.649e-04 -3.162 -3.177 -0.015 25.19
CO3-2 1.001e-10 8.731e-11 -10.000 -10.059 -0.059 -11.45
H(0) 8.789e-14
H2 4.395e-14 4.395e-14 -13.357 -13.357 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.483 -46.483 0.000 33.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 187 atm)
CH4(g) -20.91 -24.06 -3.15 CH4
CO2(g) 2.06 0.04 -2.02 CO2 Pressure 183.5 atm, phi 0.623
H2(g) -10.18 -13.36 -3.18 H2
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300
O2(g) -43.28 -46.48 -3.20 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 204.22 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.01e-02 liters/mole
P * Vm / RT: 0.60101 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.30 2.002e+02 0.602 9.919e+00 1.088e+01 9.580e-01
H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.423e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.128e+00 1.123e+00
----------------------------Description of solution----------------------------
pH = 3.166 Charge balance
pe = 1.783 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 858
Density (g/cm³) = 0.98992
Volume (L) = 1.05611
Activity of water = 0.981
Ionic strength = 7.052e-04
Mass of water (kg) = 9.960e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.128e+00
Temperature (°C) = 100.00
Pressure (atm) = 204.22
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.105717e+02
Total O = 5.753248e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.052e-04 6.820e-04 -3.152 -3.166 -0.015 0.00
OH- 1.018e-09 9.831e-10 -8.992 -9.007 -0.015 -6.76
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61
C(-4) 6.954e-25
CH4 6.954e-25 6.956e-25 -24.158 -24.158 0.000 32.22
C(4) 1.128e+00
CO2 1.127e+00 1.127e+00 0.052 0.052 0.000 24.02
HCO3- 7.052e-04 6.813e-04 -3.152 -3.167 -0.015 25.24
CO3-2 1.022e-10 8.900e-11 -9.991 -10.051 -0.060 -11.23
H(0) 8.160e-14
H2 4.080e-14 4.081e-14 -13.389 -13.389 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.432 -46.432 0.000 33.26
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 204 atm)
CH4(g) -21.00 -24.16 -3.16 CH4
CO2(g) 2.08 0.05 -2.03 CO2 Pressure 200.2 atm, phi 0.602
H2(g) -10.21 -13.39 -3.18 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271
O2(g) -43.22 -46.43 -3.21 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 223.23 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.28e-02 liters/mole
P * Vm / RT: 0.60349 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.187e+02 0.582 1.088e+01 1.183e+01 9.576e-01
H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.541e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.171e+00 1.166e+00
----------------------------Description of solution----------------------------
pH = 3.156 Charge balance
pe = 1.813 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 880
Density (g/cm³) = 0.99129
Volume (L) = 1.05607
Activity of water = 0.980
Ionic strength = 7.230e-04
Mass of water (kg) = 9.956e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.171e+00
Temperature (°C) = 100.00
Pressure (atm) = 223.23
Electrical balance (eq) = -1.212e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.105209e+02
Total O = 5.759186e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.230e-04 6.990e-04 -3.141 -3.156 -0.015 0.00
OH- 1.009e-09 9.741e-10 -8.996 -9.011 -0.015 -6.83
H2O 5.551e+01 9.801e-01 1.744 -0.009 0.000 18.60
C(-4) 4.885e-25
CH4 4.885e-25 4.886e-25 -24.311 -24.311 0.000 32.22
C(4) 1.171e+00
CO2 1.170e+00 1.170e+00 0.068 0.068 0.000 24.30
HCO3- 7.230e-04 6.982e-04 -3.141 -3.156 -0.015 25.29
CO3-2 1.045e-10 9.091e-11 -9.981 -10.041 -0.061 -10.98
H(0) 7.316e-14
H2 3.658e-14 3.659e-14 -13.437 -13.437 0.000 28.47
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.352 -46.352 0.000 33.21
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 223 atm)
CH4(g) -21.15 -24.31 -3.17 CH4
CO2(g) 2.10 0.07 -2.04 CO2 Pressure 218.7 atm, phi 0.582
H2(g) -10.25 -13.44 -3.19 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244
O2(g) -43.13 -46.35 -3.22 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 244.71 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.66e-02 liters/mole
P * Vm / RT: 0.61178 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.38 2.396e+02 0.562 1.183e+01 1.279e+01 9.564e-01
H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.638e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.215e+00 1.209e+00
----------------------------Description of solution----------------------------
pH = 3.145 Charge balance
pe = 1.829 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 902
Density (g/cm³) = 0.99273
Volume (L) = 1.05600
Activity of water = 0.979
Ionic strength = 7.418e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.215e+00
Temperature (°C) = 100.00
Pressure (atm) = 244.71
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.104682e+02
Total O = 5.765268e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.418e-04 7.169e-04 -3.130 -3.145 -0.015 0.00
OH- 1.002e-09 9.666e-10 -8.999 -9.015 -0.016 -6.91
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58
C(-4) 4.509e-25
CH4 4.509e-25 4.510e-25 -24.346 -24.346 0.000 32.22
C(4) 1.215e+00
CO2 1.215e+00 1.215e+00 0.084 0.084 0.000 24.60
HCO3- 7.418e-04 7.161e-04 -3.130 -3.145 -0.015 25.34
CO3-2 1.072e-10 9.308e-11 -9.970 -10.031 -0.061 -10.70
H(0) 7.012e-14
H2 3.506e-14 3.507e-14 -13.455 -13.455 0.000 28.46
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.331 -46.331 0.000 33.14
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 245 atm)
CH4(g) -21.17 -24.35 -3.18 CH4
CO2(g) 2.13 0.08 -2.05 CO2 Pressure 239.6 atm, phi 0.562
H2(g) -10.26 -13.46 -3.20 H2
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220
O2(g) -43.10 -46.33 -3.23 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 269.29 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.12e-02 liters/mole
P * Vm / RT: 0.62619 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.42 2.636e+02 0.543 1.279e+01 1.375e+01 9.545e-01
H2O(g) 0.76 5.737e+00 0.198 2.721e-01 2.992e-01 2.710e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.262e+00 1.255e+00
----------------------------Description of solution----------------------------
pH = 3.133 Charge balance
pe = 1.905 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 927
Density (g/cm³) = 0.99426
Volume (L) = 1.05590
Activity of water = 0.979
Ionic strength = 7.621e-04
Mass of water (kg) = 9.946e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.262e+00
Temperature (°C) = 100.00
Pressure (atm) = 269.29
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 43
Total H = 1.104140e+02
Total O = 5.771651e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.621e-04 7.363e-04 -3.118 -3.133 -0.015 0.00
OH- 9.959e-10 9.604e-10 -9.002 -9.018 -0.016 -7.00
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56
C(-4) 1.399e-25
CH4 1.399e-25 1.399e-25 -24.854 -24.854 0.000 32.22
C(4) 1.262e+00
CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 24.95
HCO3- 7.621e-04 7.355e-04 -3.118 -3.133 -0.015 25.40
CO3-2 1.102e-10 9.560e-11 -9.958 -10.020 -0.062 -10.39
H(0) 5.107e-14
H2 2.554e-14 2.554e-14 -13.593 -13.593 0.000 28.45
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.075 -46.075 0.000 33.08
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 269 atm)
CH4(g) -21.67 -24.85 -3.19 CH4
CO2(g) 2.16 0.10 -2.05 CO2 Pressure 263.6 atm, phi 0.543
H2(g) -10.38 -13.59 -3.21 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198
O2(g) -42.83 -46.07 -3.24 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 297.71 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.66e-02 liters/mole
P * Vm / RT: 0.64712 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.46 2.912e+02 0.524 1.375e+01 1.470e+01 9.522e-01
H2O(g) 0.81 6.475e+00 0.179 2.992e-01 3.268e-01 2.753e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.310e+00 1.303e+00
----------------------------Description of solution----------------------------
pH = 3.121 Charge balance
pe = 1.913 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 954
Density (g/cm³) = 0.99590
Volume (L) = 1.05577
Activity of water = 0.978
Ionic strength = 7.844e-04
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.310e+00
Temperature (°C) = 100.00
Pressure (atm) = 297.71
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 64
Total H = 1.103589e+02
Total O = 5.778462e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.844e-04 7.575e-04 -3.105 -3.121 -0.015 0.00
OH- 9.916e-10 9.559e-10 -9.004 -9.020 -0.016 -7.10
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54
C(-4) 1.507e-25
CH4 1.507e-25 1.507e-25 -24.822 -24.822 0.000 32.22
C(4) 1.310e+00
CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 25.34
HCO3- 7.844e-04 7.566e-04 -3.105 -3.121 -0.016 25.47
CO3-2 1.138e-10 9.855e-11 -9.944 -10.006 -0.063 -10.04
H(0) 5.064e-14
H2 2.532e-14 2.533e-14 -13.596 -13.596 0.000 28.44
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.090 -46.089 0.000 33.00
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 298 atm)
CH4(g) -21.62 -24.82 -3.20 CH4
CO2(g) 2.18 0.12 -2.07 CO2 Pressure 291.2 atm, phi 0.524
H2(g) -10.38 -13.60 -3.22 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179
O2(g) -42.84 -46.09 -3.25 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 330.76 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.25e-02 liters/mole
P * Vm / RT: 0.67507 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.51 3.234e+02 0.507 1.470e+01 1.565e+01 9.495e-01
H2O(g) 0.86 7.326e+00 0.161 3.268e-01 3.544e-01 2.763e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.362e+00 1.353e+00
----------------------------Description of solution----------------------------
pH = 3.107 Charge balance
pe = 1.941 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 984
Density (g/cm³) = 0.99766
Volume (L) = 1.05563
Activity of water = 0.977
Ionic strength = 8.091e-04
Mass of water (kg) = 9.936e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.362e+00
Temperature (°C) = 100.00
Pressure (atm) = 330.76
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 70
Total H = 1.103037e+02
Total O = 5.785795e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.091e-04 7.810e-04 -3.092 -3.107 -0.015 0.00
OH- 9.892e-10 9.531e-10 -9.005 -9.021 -0.016 -7.22
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51
C(-4) 1.144e-25
CH4 1.144e-25 1.145e-25 -24.941 -24.941 0.000 32.22
C(4) 1.362e+00
CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 25.79
HCO3- 8.091e-04 7.801e-04 -3.092 -3.108 -0.016 25.54
CO3-2 1.181e-10 1.020e-10 -9.928 -9.991 -0.063 -9.64
H(0) 4.587e-14
H2 2.294e-14 2.294e-14 -13.639 -13.639 0.000 28.43
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.029 -46.029 0.000 32.91
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 331 atm)
CH4(g) -21.73 -24.94 -3.22 CH4
CO2(g) 2.21 0.13 -2.08 CO2 Pressure 323.4 atm, phi 0.507
H2(g) -10.41 -13.64 -3.23 H2
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161
O2(g) -42.76 -46.03 -3.27 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 369.42 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.89e-02 liters/mole
P * Vm / RT: 0.71071 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.56 3.611e+02 0.491 1.565e+01 1.659e+01 9.468e-01
H2O(g) 0.92 8.308e+00 0.145 3.544e-01 3.817e-01 2.736e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.416e+00 1.406e+00
----------------------------Description of solution----------------------------
pH = 3.093 Charge balance
pe = 1.969 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1017
Density (g/cm³) = 0.99957
Volume (L) = 1.05547
Activity of water = 0.976
Ionic strength = 8.369e-04
Mass of water (kg) = 9.931e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.416e+00
Temperature (°C) = 100.00
Pressure (atm) = 369.42
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 78
Total H = 1.102490e+02
Total O = 5.793705e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.369e-04 8.075e-04 -3.077 -3.093 -0.016 0.00
OH- 9.892e-10 9.526e-10 -9.005 -9.021 -0.016 -7.35
H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48
C(-4) 8.969e-26
CH4 8.969e-26 8.971e-26 -25.047 -25.047 0.000 32.22
C(4) 1.416e+00
CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 26.30
HCO3- 8.369e-04 8.065e-04 -3.077 -3.093 -0.016 25.63
CO3-2 1.231e-10 1.062e-10 -9.910 -9.974 -0.064 -9.17
H(0) 4.172e-14
H2 2.086e-14 2.087e-14 -13.681 -13.681 0.000 28.41
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.976 -45.976 0.000 32.80
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 369 atm)
CH4(g) -21.81 -25.05 -3.23 CH4
CO2(g) 2.25 0.15 -2.10 CO2 Pressure 361.1 atm, phi 0.491
H2(g) -10.43 -13.68 -3.25 H2
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145
O2(g) -42.69 -45.98 -3.29 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 414.81 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.57e-02 liters/mole
P * Vm / RT: 0.75484 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.61 4.054e+02 0.476 1.659e+01 1.754e+01 9.442e-01
H2O(g) 0.97 9.440e+00 0.131 3.817e-01 4.084e-01 2.666e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.473e+00 1.462e+00
----------------------------Description of solution----------------------------
pH = 3.077 Charge balance
pe = 2.053 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1055
Density (g/cm³) = 1.00163
Volume (L) = 1.05527
Activity of water = 0.975
Ionic strength = 8.684e-04
Mass of water (kg) = 9.926e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.473e+00
Temperature (°C) = 100.00
Pressure (atm) = 414.81
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 86
Total H = 1.101956e+02
Total O = 5.802190e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.684e-04 8.374e-04 -3.061 -3.077 -0.016 0.00
OH- 9.921e-10 9.549e-10 -9.003 -9.020 -0.017 -7.50
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44
C(-4) 2.495e-26
CH4 2.495e-26 2.495e-26 -25.603 -25.603 0.000 32.22
C(4) 1.473e+00
CO2 1.472e+00 1.472e+00 0.168 0.168 0.000 26.88
HCO3- 8.684e-04 8.364e-04 -3.061 -3.078 -0.016 25.73
CO3-2 1.292e-10 1.112e-10 -9.889 -9.954 -0.065 -8.65
H(0) 2.915e-14
H2 1.458e-14 1.458e-14 -13.836 -13.836 0.000 28.39
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.699 -45.699 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 415 atm)
CH4(g) -22.35 -25.60 -3.25 CH4
CO2(g) 2.29 0.17 -2.12 CO2 Pressure 405.4 atm, phi 0.476
H2(g) -10.57 -13.84 -3.27 H2
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131
O2(g) -42.39 -45.70 -3.31 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 468.27 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.29e-02 liters/mole
P * Vm / RT: 0.80852 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.66 4.575e+02 0.465 1.754e+01 1.848e+01 9.423e-01
H2O(g) 1.03 1.074e+01 0.119 4.084e-01 4.339e-01 2.552e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.532e+00 1.520e+00
----------------------------Description of solution----------------------------
pH = 3.060 Charge balance
pe = 2.393 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1098
Density (g/cm³) = 1.00384
Volume (L) = 1.05502
Activity of water = 0.974
Ionic strength = 9.043e-04
Mass of water (kg) = 9.922e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.532e+00
Temperature (°C) = 100.00
Pressure (atm) = 468.27
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 89
Total H = 1.101446e+02
Total O = 5.811171e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.043e-04 8.716e-04 -3.044 -3.060 -0.016 0.00
OH- 9.989e-10 9.608e-10 -9.000 -9.017 -0.017 -7.67
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40
C(-4) 6.487e-29
CH4 6.487e-29 6.488e-29 -28.188 -28.188 0.000 32.22
C(4) 1.532e+00
CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 27.54
HCO3- 9.043e-04 8.705e-04 -3.044 -3.060 -0.017 25.85
CO3-2 1.365e-10 1.172e-10 -9.865 -9.931 -0.066 -8.04
H(0) 6.300e-15
H2 3.150e-15 3.151e-15 -14.502 -14.502 0.000 28.38
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.408 -44.408 0.000 32.55
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 468 atm)
CH4(g) -24.91 -28.19 -3.28 CH4
CO2(g) 2.33 0.19 -2.14 CO2 Pressure 457.5 atm, phi 0.465
H2(g) -11.21 -14.50 -3.29 H2
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119
O2(g) -41.08 -44.41 -3.33 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 531.49 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.03e-02 liters/mole
P * Vm / RT: 0.87311 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.72 5.193e+02 0.456 1.848e+01 1.942e+01 9.416e-01
H2O(g) 1.09 1.224e+01 0.108 4.339e-01 4.578e-01 2.388e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.591e+00 1.578e+00
----------------------------Description of solution----------------------------
pH = 3.040 Charge balance
pe = 11.092 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1148
Density (g/cm³) = 1.00620
Volume (L) = 1.05466
Activity of water = 0.973
Ionic strength = 9.458e-04
Mass of water (kg) = 9.917e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.591e+00
Temperature (°C) = 100.00
Pressure (atm) = 531.49
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 50
Total H = 1.100968e+02
Total O = 5.820458e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.458e-04 9.110e-04 -3.024 -3.040 -0.016 0.00
OH- 1.011e-09 9.715e-10 -8.995 -9.013 -0.017 -7.86
H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.645 -97.645 0.000 32.22
C(4) 1.591e+00
CO2 1.590e+00 1.591e+00 0.201 0.202 0.000 28.29
HCO3- 9.458e-04 9.098e-04 -3.024 -3.041 -0.017 25.98
CO3-2 1.454e-10 1.245e-10 -9.838 -9.905 -0.067 -7.36
H(0) 2.588e-32
H2 1.294e-32 1.294e-32 -31.888 -31.888 0.000 28.35
O(0) 4.149e-10
O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 531 atm)
CH4(g) -94.34 -97.65 -3.31 CH4
CO2(g) 2.37 0.20 -2.17 CO2 Pressure 519.3 atm, phi 0.456
H2(g) -28.57 -31.89 -3.31 H2
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108
O2(g) -6.32 -9.68 -3.36 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 606.61 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.80e-02 liters/mole
P * Vm / RT: 0.95041 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.77 5.927e+02 0.452 1.942e+01 2.036e+01 9.430e-01
H2O(g) 1.14 1.395e+01 0.099 4.578e-01 4.795e-01 2.170e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.649e+00 1.635e+00
----------------------------Description of solution----------------------------
pH = 3.019 Charge balance
pe = 11.113 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1207
Density (g/cm³) = 1.00873
Volume (L) = 1.05413
Activity of water = 0.972
Ionic strength = 9.942e-04
Mass of water (kg) = 9.913e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.649e+00
Temperature (°C) = 100.00
Pressure (atm) = 606.61
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.100534e+02
Total O = 5.829698e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.942e-04 9.570e-04 -3.003 -3.019 -0.017 0.00
OH- 1.029e-09 9.884e-10 -8.988 -9.005 -0.018 -8.08
H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.656 -97.656 0.000 32.22
C(4) 1.649e+00
CO2 1.648e+00 1.649e+00 0.217 0.217 0.000 29.15
HCO3- 9.942e-04 9.557e-04 -3.003 -3.020 -0.017 26.13
CO3-2 1.562e-10 1.334e-10 -9.806 -9.875 -0.069 -6.57
H(0) 2.427e-32
H2 1.213e-32 1.214e-32 -31.916 -31.916 0.000 28.33
O(0) 4.151e-10
O2 2.076e-10 2.076e-10 -9.683 -9.683 0.000 32.23
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 607 atm)
CH4(g) -94.31 -97.66 -3.34 CH4
CO2(g) 2.43 0.22 -2.21 CO2 Pressure 592.7 atm, phi 0.452
H2(g) -28.57 -31.92 -3.34 H2
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099
O2(g) -6.29 -9.68 -3.39 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 696.47 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.58e-02 liters/mole
P * Vm / RT: 1.04285 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.83 6.806e+02 0.452 2.036e+01 2.131e+01 9.475e-01
H2O(g) 1.20 1.592e+01 0.091 4.795e-01 4.984e-01 1.893e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.703e+00 1.688e+00
----------------------------Description of solution----------------------------
pH = 2.995 Charge balance
pe = 11.135 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1276
Density (g/cm³) = 1.01141
Volume (L) = 1.05328
Activity of water = 0.971
Ionic strength = 1.051e-03
Mass of water (kg) = 9.910e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.703e+00
Temperature (°C) = 100.00
Pressure (atm) = 696.47
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.100156e+02
Total O = 5.838301e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.051e-03 1.011e-03 -2.978 -2.995 -0.017 0.00
OH- 1.056e-09 1.014e-09 -8.976 -8.994 -0.018 -8.33
H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 18.22
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.670 -97.670 0.000 32.22
C(4) 1.703e+00
CO2 1.702e+00 1.702e+00 0.231 0.231 0.000 30.12
HCO3- 1.051e-03 1.010e-03 -2.978 -2.996 -0.018 26.30
CO3-2 1.697e-10 1.444e-10 -9.770 -9.840 -0.070 -5.67
H(0) 2.248e-32
H2 1.124e-32 1.124e-32 -31.949 -31.949 0.000 28.30
O(0) 4.153e-10
O2 2.076e-10 2.077e-10 -9.683 -9.683 0.000 32.03
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 696 atm)
CH4(g) -94.29 -97.67 -3.38 CH4
CO2(g) 2.49 0.23 -2.26 CO2 Pressure 680.6 atm, phi 0.452
H2(g) -28.57 -31.95 -3.38 H2
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091
O2(g) -6.25 -9.68 -3.43 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 805.01 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.39e-02 liters/mole
P * Vm / RT: 1.15391 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.90 7.869e+02 0.459 2.131e+01 2.227e+01 9.571e-01
H2O(g) 1.26 1.816e+01 0.085 4.984e-01 5.139e-01 1.548e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.747e+00 1.730e+00
----------------------------Description of solution----------------------------
pH = 2.968 Charge balance
pe = 11.161 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1358
Density (g/cm³) = 1.01427
Volume (L) = 1.05189
Activity of water = 0.970
Ionic strength = 1.120e-03
Mass of water (kg) = 9.907e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.747e+00
Temperature (°C) = 100.00
Pressure (atm) = 805.01
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.099846e+02
Total O = 5.845330e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.120e-03 1.076e-03 -2.951 -2.968 -0.017 0.00
OH- 1.097e-09 1.051e-09 -8.960 -8.978 -0.018 -8.61
H2O 5.551e+01 9.703e-01 1.744 -0.013 0.000 18.15
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.690 -97.690 0.000 32.22
C(4) 1.747e+00
CO2 1.746e+00 1.746e+00 0.242 0.242 0.000 31.23
HCO3- 1.120e-03 1.075e-03 -2.951 -2.969 -0.018 26.50
CO3-2 1.867e-10 1.582e-10 -9.729 -9.801 -0.072 -4.65
H(0) 2.051e-32
H2 1.026e-32 1.026e-32 -31.989 -31.989 0.000 28.27
O(0) 4.154e-10
O2 2.077e-10 2.077e-10 -9.683 -9.682 0.000 31.81
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 805 atm)
CH4(g) -94.26 -97.69 -3.43 CH4
CO2(g) 2.56 0.24 -2.32 CO2 Pressure 786.9 atm, phi 0.459
H2(g) -28.57 -31.99 -3.42 H2
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085
O2(g) -6.21 -9.68 -3.48 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 937.98 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.21e-02 liters/mole
P * Vm / RT: 1.28875 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.96 9.173e+02 0.476 2.227e+01 2.324e+01 9.745e-01
H2O(g) 1.32 2.072e+01 0.080 5.139e-01 5.251e-01 1.122e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.773e+00 1.756e+00
----------------------------Description of solution----------------------------
pH = 2.937 Charge balance
pe = 11.189 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1459
Density (g/cm³) = 1.01734
Volume (L) = 1.04963
Activity of water = 0.970
Ionic strength = 1.204e-03
Mass of water (kg) = 9.905e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.773e+00
Temperature (°C) = 100.00
Pressure (atm) = 937.98
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.099622e+02
Total O = 5.849317e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.204e-03 1.156e-03 -2.919 -2.937 -0.018 0.00
OH- 1.156e-09 1.107e-09 -8.937 -8.956 -0.019 -8.92
H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 18.05
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.717 -97.716 0.000 32.22
C(4) 1.773e+00
CO2 1.772e+00 1.772e+00 0.248 0.248 0.000 32.49
HCO3- 1.204e-03 1.154e-03 -2.919 -2.938 -0.018 26.73
CO3-2 2.086e-10 1.760e-10 -9.681 -9.755 -0.074 -3.47
H(0) 1.835e-32
H2 9.174e-33 9.176e-33 -32.037 -32.037 0.000 28.23
O(0) 4.155e-10
O2 2.077e-10 2.078e-10 -9.683 -9.682 0.000 31.56
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 938 atm)
CH4(g) -94.22 -97.72 -3.49 CH4
CO2(g) 2.64 0.25 -2.39 CO2 Pressure 917.3 atm, phi 0.476
H2(g) -28.56 -32.04 -3.48 H2
H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.7 atm, phi 0.080
O2(g) -6.15 -9.68 -3.53 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1104.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.04e-02 liters/mole
P * Vm / RT: 1.45548 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.03 1.081e+03 0.507 2.324e+01 2.425e+01 1.004e+00
H2O(g) 1.37 2.367e+01 0.077 5.251e-01 5.310e-01 5.886e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.769e+00 1.752e+00
----------------------------Description of solution----------------------------
pH = 2.901 Charge balance
pe = 11.222 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1586
Density (g/cm³) = 1.02070
Volume (L) = 1.04590
Activity of water = 0.970
Ionic strength = 1.310e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.769e+00
Temperature (°C) = 100.00
Pressure (atm) = 1104.33
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.099504e+02
Total O = 5.847972e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.310e-03 1.256e-03 -2.883 -2.901 -0.018 0.00
OH- 1.245e-09 1.190e-09 -8.905 -8.924 -0.019 -9.29
H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 17.94
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.752 -97.752 0.000 32.22
C(4) 1.769e+00
CO2 1.768e+00 1.768e+00 0.247 0.248 0.000 33.93
HCO3- 1.310e-03 1.254e-03 -2.883 -2.902 -0.019 26.99
CO3-2 2.374e-10 1.993e-10 -9.624 -9.701 -0.076 -2.12
H(0) 1.598e-32
H2 7.990e-33 7.992e-33 -32.097 -32.097 0.000 28.19
O(0) 4.155e-10
O2 2.078e-10 2.078e-10 -9.682 -9.682 0.000 31.26
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 1104 atm)
CH4(g) -94.18 -97.75 -3.57 CH4
CO2(g) 2.74 0.25 -2.49 CO2 Pressure 1080.7 atm, phi 0.507
H2(g) -28.56 -32.10 -3.54 H2
H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077
O2(g) -6.08 -9.68 -3.60 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1319.07 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.87e-02 liters/mole
P * Vm / RT: 1.66777 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.11 1.292e+03 0.561 2.425e+01 2.530e+01 1.052e+00
H2O(g) 1.43 2.707e+01 0.076 5.310e-01 5.300e-01 -1.018e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.717e+00 1.700e+00
----------------------------Description of solution----------------------------
pH = 2.858 Charge balance
pe = 11.262 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 1753
Density (g/cm³) = 1.02450
Volume (L) = 1.03981
Activity of water = 0.971
Ionic strength = 1.449e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.717e+00
Temperature (°C) = 100.00
Pressure (atm) = 1319.07
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.099524e+02
Total O = 5.837679e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.449e-03 1.387e-03 -2.839 -2.858 -0.019 0.00
OH- 1.384e-09 1.321e-09 -8.859 -8.879 -0.020 -9.70
H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.81
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.801 -97.801 0.000 32.22
C(4) 1.717e+00
CO2 1.715e+00 1.716e+00 0.234 0.234 0.000 35.62
HCO3- 1.449e-03 1.385e-03 -2.839 -2.859 -0.020 27.30
CO3-2 2.773e-10 2.312e-10 -9.557 -9.636 -0.079 -0.52
H(0) 1.339e-32
H2 6.695e-33 6.697e-33 -32.174 -32.174 0.000 28.14
O(0) 4.155e-10
O2 2.077e-10 2.078e-10 -9.682 -9.682 0.000 30.92
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 1319 atm)
CH4(g) -94.13 -97.80 -3.67 CH4
CO2(g) 2.86 0.23 -2.63 CO2 Pressure 1292.0 atm, phi 0.561
H2(g) -28.55 -32.17 -3.63 H2
H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076
O2(g) -5.99 -9.68 -3.69 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
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Reading input data for simulation 5.
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End of Run after 0.18 Seconds.
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