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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
Viscosity (mPa s) = 0.89002
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.03 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.80e+02 liters/mole
P * Vm / RT: 0.99951 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00
H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 11.047 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 0
Density (g/cm³) = 0.99700
Volume (L) = 1.00299
Viscosity (mPa s) = 0.89004
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.006e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Temperature (°C) = 25.00
Pressure (atm) = 0.03
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 13
Total H = 1.110099e+02
Total O = 5.550493e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 1.140e-39
H2 5.700e-40 5.700e-40 -39.244 -39.244 0.000 28.61
O(0) 2.566e-14
O2 1.283e-14 1.283e-14 -13.892 -13.892 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 0 atm)
H2(g) -36.14 -39.24 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000
O2(g) -11.00 -13.89 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 13.23 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.71e+00 liters/mole
P * Vm / RT: 0.92365 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.12 1.319e+01 0.928 0.000e+00 5.839e-01 5.839e-01
H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.161e-01 4.161e-01
----------------------------Description of solution----------------------------
pH = 3.368 Charge balance
pe = 14.674 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 171
Density (g/cm³) = 1.00156
Volume (L) = 1.01670
Viscosity (mPa s) = 0.89000
Activity of water = 0.993
Ionic strength (mol/kgw) = 4.384e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 4.161e-01
Temperature (°C) = 25.00
Pressure (atm) = 13.23
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.110093e+02
Total O = 5.633688e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.384e-04 4.284e-04 -3.358 -3.368 -0.010 0.00
OH- 2.430e-11 2.372e-11 -10.614 -10.625 -0.010 -4.07
H2O 5.551e+01 9.930e-01 1.744 -0.003 0.000 18.06
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.338 -120.338 0.000 35.47
C(4) 4.161e-01
CO2 4.095e-01 4.096e-01 -0.388 -0.388 0.000 34.43
(CO2)2 3.079e-03 3.079e-03 -2.512 -2.512 0.000 68.85
HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.55
CO3-2 5.227e-11 4.755e-11 -10.282 -10.323 -0.041 -4.00
H(0) 1.149e-39
H2 5.743e-40 5.743e-40 -39.241 -39.241 0.000 28.60
O(0) 2.429e-14
O2 1.214e-14 1.214e-14 -13.916 -13.916 0.000 30.38
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 13 atm)
CH4(g) -117.53 -120.34 -2.81 CH4
CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928
H2(g) -36.13 -39.24 -3.11 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878
O2(g) -11.02 -13.92 -2.90 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 25.84 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.99e-01 liters/mole
P * Vm / RT: 0.84394 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.41 2.580e+01 0.862 5.839e-01 1.249e+00 6.656e-01
H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.506e-01 7.505e-01
----------------------------Description of solution----------------------------
pH = 3.241 Charge balance
pe = 14.739 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 231
Density (g/cm³) = 1.00523
Volume (L) = 1.02762
Viscosity (mPa s) = 0.88987
Activity of water = 0.987
Ionic strength (mol/kgw) = 5.902e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.506e-01
Temperature (°C) = 25.00
Pressure (atm) = 25.84
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110084e+02
Total O = 5.700527e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.902e-04 5.747e-04 -3.229 -3.241 -0.012 0.00
OH- 1.828e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02
H2O 5.551e+01 9.874e-01 1.744 -0.006 0.000 18.05
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.592 -119.592 0.000 35.49
C(4) 7.506e-01
CO2 7.304e-01 7.304e-01 -0.136 -0.136 0.000 34.42
(CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84
HCO3- 5.902e-04 5.742e-04 -3.229 -3.241 -0.012 24.57
CO3-2 5.381e-11 4.824e-11 -10.269 -10.317 -0.047 -3.87
H(0) 1.508e-39
H2 7.538e-40 7.539e-40 -39.123 -39.123 0.000 28.59
O(0) 1.357e-14
O2 6.786e-15 6.787e-15 -14.168 -14.168 0.000 30.36
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 26 atm)
CH4(g) -116.77 -119.59 -2.82 CH4
CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862
H2(g) -36.01 -39.12 -3.11 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766
O2(g) -11.26 -14.17 -2.91 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 37.31 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.00e-01 liters/mole
P * Vm / RT: 0.76228 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.57 3.726e+01 0.803 1.249e+00 1.998e+00 7.486e-01
H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.002e+00 1.002e+00
----------------------------Description of solution----------------------------
pH = 3.178 Charge balance
pe = 2.399 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 267
Density (g/cm³) = 1.00802
Volume (L) = 1.03574
Viscosity (mPa s) = 0.88974
Activity of water = 0.983
Ionic strength (mol/kgw) = 6.833e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.002e+00
Temperature (°C) = 25.00
Pressure (atm) = 37.31
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.110073e+02
Total O = 5.750746e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.833e-04 6.642e-04 -3.165 -3.178 -0.012 0.00
OH- 1.595e-11 1.548e-11 -10.797 -10.810 -0.013 -3.98
H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.04
C(-4) 5.646e-21
CH4 5.646e-21 5.647e-21 -20.248 -20.248 0.000 35.51
C(4) 1.002e+00
CO2 9.669e-01 9.670e-01 -0.015 -0.015 0.000 34.42
(CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83
HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.59
CO3-2 5.495e-11 4.887e-11 -10.260 -10.311 -0.051 -3.76
H(0) 9.525e-15
H2 4.763e-15 4.763e-15 -14.322 -14.322 0.000 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.784 -63.784 0.000 30.35
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 37 atm)
CH4(g) -17.42 -20.25 -2.82 CH4
CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803
H2(g) -11.20 -14.32 -3.12 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666
O2(g) -60.87 -63.78 -2.91 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 47.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.54e-01 liters/mole
P * Vm / RT: 0.68101 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.67 4.704e+01 0.753 1.998e+00 2.823e+00 8.252e-01
H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.177e+00 1.177e+00
----------------------------Description of solution----------------------------
pH = 3.142 Charge balance
pe = 2.323 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 290
Density (g/cm³) = 1.01002
Volume (L) = 1.04130
Viscosity (mPa s) = 0.88964
Activity of water = 0.980
Ionic strength (mol/kgw) = 7.423e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.177e+00
Temperature (°C) = 25.00
Pressure (atm) = 47.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.110058e+02
Total O = 5.785627e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.423e-04 7.207e-04 -3.129 -3.142 -0.013 0.00
OH- 1.480e-11 1.435e-11 -10.830 -10.843 -0.013 -3.94
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.03
C(-4) 5.128e-20
CH4 5.128e-20 5.129e-20 -19.290 -19.290 0.000 35.52
C(4) 1.177e+00
CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 34.41
(CO2)2 2.341e-02 2.341e-02 -1.631 -1.631 0.000 68.82
HCO3- 7.423e-04 7.201e-04 -3.129 -3.143 -0.013 24.61
CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.66
H(0) 1.576e-14
H2 7.881e-15 7.882e-15 -14.103 -14.103 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.233 -64.233 0.000 30.33
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 47 atm)
CH4(g) -16.46 -19.29 -2.83 CH4
CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753
H2(g) -10.98 -14.10 -3.12 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580
O2(g) -61.32 -64.23 -2.92 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 54.79 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.69e-01 liters/mole
P * Vm / RT: 0.60260 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.74 5.473e+01 0.713 2.823e+00 3.712e+00 8.887e-01
H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.288e+00 1.288e+00
----------------------------Description of solution----------------------------
pH = 3.122 Charge balance
pe = 2.189 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 304
Density (g/cm³) = 1.01134
Volume (L) = 1.04476
Viscosity (mPa s) = 0.88955
Activity of water = 0.979
Ionic strength (mol/kgw) = 7.784e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.288e+00
Temperature (°C) = 25.00
Pressure (atm) = 54.79
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110039e+02
Total O = 5.807783e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.784e-04 7.553e-04 -3.109 -3.122 -0.013 0.00
OH- 1.420e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91
H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.03
C(-4) 9.496e-19
CH4 9.496e-19 9.498e-19 -18.022 -18.022 0.000 35.53
C(4) 1.288e+00
CO2 1.232e+00 1.232e+00 0.090 0.091 0.000 34.41
(CO2)2 2.784e-02 2.785e-02 -1.555 -1.555 0.000 68.82
HCO3- 7.784e-04 7.546e-04 -3.109 -3.122 -0.014 24.62
CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.59
H(0) 3.177e-14
H2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.850 -64.850 0.000 30.32
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 55 atm)
CH4(g) -15.19 -18.02 -2.84 CH4
CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713
H2(g) -10.67 -13.80 -3.13 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507
O2(g) -61.93 -64.85 -2.92 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 60.25 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.15e-01 liters/mole
P * Vm / RT: 0.52914 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.78 6.018e+01 0.685 3.712e+00 4.648e+00 9.362e-01
H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.352e+00 1.352e+00
----------------------------Description of solution----------------------------
pH = 3.111 Charge balance
pe = 2.270 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 313
Density (g/cm³) = 1.01215
Volume (L) = 1.04668
Viscosity (mPa s) = 0.88949
Activity of water = 0.978
Ionic strength (mol/kgw) = 7.990e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.352e+00
Temperature (°C) = 25.00
Pressure (atm) = 60.25
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.110014e+02
Total O = 5.820425e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.990e-04 7.750e-04 -3.097 -3.111 -0.013 0.00
OH- 1.390e-11 1.346e-11 -10.857 -10.871 -0.014 -3.89
H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.02
C(-4) 2.711e-19
CH4 2.711e-19 2.712e-19 -18.567 -18.567 0.000 35.54
C(4) 1.352e+00
CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 34.40
(CO2)2 3.055e-02 3.055e-02 -1.515 -1.515 0.000 68.81
HCO3- 7.990e-04 7.742e-04 -3.097 -3.111 -0.014 24.62
CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.54
H(0) 2.285e-14
H2 1.142e-14 1.143e-14 -13.942 -13.942 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.570 -64.570 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 60 atm)
CH4(g) -15.73 -18.57 -2.84 CH4
CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685
H2(g) -10.81 -13.94 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448
O2(g) -61.65 -64.57 -2.92 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 63.57 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.78e-01 liters/mole
P * Vm / RT: 0.46202 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.80 6.349e+01 0.667 4.648e+00 5.617e+00 9.684e-01
H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.384e+00 1.383e+00
----------------------------Description of solution----------------------------
pH = 3.105 Charge balance
pe = 2.328 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 317
Density (g/cm³) = 1.01257
Volume (L) = 1.04759
Viscosity (mPa s) = 0.88945
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.094e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.384e+00
Temperature (°C) = 25.00
Pressure (atm) = 63.57
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.109983e+02
Total O = 5.826587e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.094e-04 7.849e-04 -3.092 -3.105 -0.013 0.00
OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.88
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02
C(-4) 1.054e-19
CH4 1.054e-19 1.055e-19 -18.977 -18.977 0.000 35.54
C(4) 1.384e+00
CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40
(CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81
HCO3- 8.094e-04 7.841e-04 -3.092 -3.106 -0.014 24.63
CO3-2 5.715e-11 5.035e-11 -10.243 -10.298 -0.055 -3.51
H(0) 1.789e-14
H2 8.945e-15 8.947e-15 -14.048 -14.048 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.361 -64.361 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 64 atm)
CH4(g) -16.14 -18.98 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667
H2(g) -10.92 -14.05 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401
O2(g) -61.43 -64.36 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.04 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.51e-01 liters/mole
P * Vm / RT: 0.40194 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.495e+01 0.658 5.617e+00 6.605e+00 9.885e-01
H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.395e+00 1.395e+00
----------------------------Description of solution----------------------------
pH = 3.103 Charge balance
pe = 2.504 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 318
Density (g/cm³) = 1.01273
Volume (L) = 1.04788
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.132e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.395e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.04
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.109944e+02
Total O = 5.828699e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.132e-04 7.886e-04 -3.090 -3.103 -0.013 0.00
OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 4.274e-21
CH4 4.274e-21 4.275e-21 -20.369 -20.369 0.000 35.54
C(4) 1.395e+00
CO2 1.329e+00 1.330e+00 0.124 0.124 0.000 34.40
(CO2)2 3.244e-02 3.245e-02 -1.489 -1.489 0.000 68.81
HCO3- 8.132e-04 7.878e-04 -3.090 -3.104 -0.014 24.63
CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49
H(0) 8.001e-15
H2 4.001e-15 4.001e-15 -14.398 -14.398 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.663 -63.663 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -17.53 -20.37 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658
H2(g) -11.26 -14.40 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364
O2(g) -60.74 -63.66 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.20 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.31e-01 liters/mole
P * Vm / RT: 0.34993 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.510e+01 0.657 6.605e+00 7.604e+00 9.990e-01
H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.396e+00 1.396e+00
----------------------------Description of solution----------------------------
pH = 3.103 Charge balance
pe = 2.558 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 318
Density (g/cm³) = 1.01275
Volume (L) = 1.04787
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.136e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.396e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.20
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 39
Total H = 1.109899e+02
Total O = 5.828669e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.136e-04 7.889e-04 -3.090 -3.103 -0.013 0.00
OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.87
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 1.609e-21
CH4 1.609e-21 1.610e-21 -20.793 -20.793 0.000 35.54
C(4) 1.396e+00
CO2 1.330e+00 1.331e+00 0.124 0.124 0.000 34.40
(CO2)2 3.249e-02 3.250e-02 -1.488 -1.488 0.000 68.81
HCO3- 8.136e-04 7.881e-04 -3.090 -3.103 -0.014 24.63
CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49
H(0) 6.266e-15
H2 3.133e-15 3.134e-15 -14.504 -14.504 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.451 -63.451 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -17.95 -20.79 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
H2(g) -11.37 -14.50 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334
O2(g) -60.52 -63.45 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.16e-01 liters/mole
P * Vm / RT: 0.30913 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.508e+01 0.657 7.604e+00 8.605e+00 1.001e+00
H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.396e+00 1.395e+00
----------------------------Description of solution----------------------------
pH = 3.103 Charge balance
pe = 14.740 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 318
Density (g/cm³) = 1.01275
Volume (L) = 1.04780
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.134e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.396e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.19
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 56
Total H = 1.109846e+02
Total O = 5.828280e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.134e-04 7.888e-04 -3.090 -3.103 -0.013 0.00
OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -118.250 -118.250 0.000 35.54
C(4) 1.396e+00
CO2 1.330e+00 1.330e+00 0.124 0.124 0.000 34.40
(CO2)2 3.246e-02 3.247e-02 -1.489 -1.489 0.000 68.81
HCO3- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.63
CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49
H(0) 2.709e-39
H2 1.355e-39 1.355e-39 -38.868 -38.868 0.000 28.58
O(0) 3.786e-15
O2 1.893e-15 1.893e-15 -14.723 -14.723 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -115.41 -118.25 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
H2(g) -35.73 -38.87 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306
O2(g) -11.80 -14.72 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.17 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.04e-01 liters/mole
P * Vm / RT: 0.27680 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.506e+01 0.657 8.605e+00 9.606e+00 1.001e+00
H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.394e+00 1.394e+00
----------------------------Description of solution----------------------------
pH = 3.103 Charge balance
pe = 14.912 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 318
Density (g/cm³) = 1.01273
Volume (L) = 1.04770
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.130e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.394e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.17
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.109786e+02
Total O = 5.827687e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.130e-04 7.884e-04 -3.090 -3.103 -0.013 0.00
OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.630 -119.630 0.000 35.54
C(4) 1.394e+00
CO2 1.329e+00 1.329e+00 0.123 0.123 0.000 34.40
(CO2)2 3.240e-02 3.241e-02 -1.489 -1.489 0.000 68.81
HCO3- 8.130e-04 7.876e-04 -3.090 -3.104 -0.014 24.63
CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49
H(0) 1.224e-39
H2 6.122e-40 6.123e-40 -39.213 -39.213 0.000 28.58
O(0) 1.854e-14
O2 9.269e-15 9.271e-15 -14.033 -14.033 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -116.79 -119.63 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
H2(g) -36.08 -39.21 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281
O2(g) -11.11 -14.03 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.41e-02 liters/mole
P * Vm / RT: 0.25055 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.503e+01 0.656 9.606e+00 1.061e+01 1.002e+00
H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.392e+00 1.392e+00
----------------------------Description of solution----------------------------
pH = 3.104 Charge balance
pe = 14.963 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 318
Density (g/cm³) = 1.01271
Volume (L) = 1.04756
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.125e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.392e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.15
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.109717e+02
Total O = 5.826914e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.125e-04 7.878e-04 -3.090 -3.104 -0.013 0.00
OH- 1.373e-11 1.329e-11 -10.862 -10.876 -0.014 -3.87
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.042 -120.042 0.000 35.54
C(4) 1.392e+00
CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 34.40
(CO2)2 3.231e-02 3.232e-02 -1.491 -1.491 0.000 68.81
HCO3- 8.125e-04 7.871e-04 -3.090 -3.104 -0.014 24.63
CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49
H(0) 9.664e-40
H2 4.832e-40 4.833e-40 -39.316 -39.316 0.000 28.58
O(0) 2.976e-14
O2 1.488e-14 1.488e-14 -13.827 -13.827 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.20 -120.04 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656
H2(g) -36.18 -39.32 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258
O2(g) -10.90 -13.83 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.59e-02 liters/mole
P * Vm / RT: 0.22881 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.500e+01 0.655 1.061e+01 1.161e+01 1.002e+00
H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.390e+00 1.389e+00
----------------------------Description of solution----------------------------
pH = 3.104 Charge balance
pe = 14.958 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 318
Density (g/cm³) = 1.01269
Volume (L) = 1.04741
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.118e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.390e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.14
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 45
Total H = 1.109639e+02
Total O = 5.826024e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.118e-04 7.872e-04 -3.091 -3.104 -0.013 0.00
OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.87
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.006 -120.006 0.000 35.54
C(4) 1.390e+00
CO2 1.325e+00 1.325e+00 0.122 0.122 0.000 34.40
(CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81
HCO3- 8.118e-04 7.864e-04 -3.091 -3.104 -0.014 24.63
CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49
H(0) 9.870e-40
H2 4.935e-40 4.936e-40 -39.307 -39.307 0.000 28.58
O(0) 2.853e-14
O2 1.427e-14 1.427e-14 -13.846 -13.846 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.16 -120.01 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655
H2(g) -36.17 -39.31 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237
O2(g) -10.92 -13.85 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.91e-02 liters/mole
P * Vm / RT: 0.21053 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.497e+01 0.655 1.161e+01 1.261e+01 1.002e+00
H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.387e+00 1.387e+00
----------------------------Description of solution----------------------------
pH = 3.104 Charge balance
pe = 14.991 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 317
Density (g/cm³) = 1.01267
Volume (L) = 1.04724
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.112e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.387e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.12
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 48
Total H = 1.109550e+02
Total O = 5.825096e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.112e-04 7.866e-04 -3.091 -3.104 -0.013 0.00
OH- 1.375e-11 1.331e-11 -10.862 -10.876 -0.014 -3.87
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.273 -120.273 0.000 35.54
C(4) 1.387e+00
CO2 1.322e+00 1.323e+00 0.121 0.121 0.000 34.40
(CO2)2 3.210e-02 3.211e-02 -1.493 -1.493 0.000 68.81
HCO3- 8.112e-04 7.858e-04 -3.091 -3.105 -0.014 24.63
CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49
H(0) 8.470e-40
H2 4.235e-40 4.236e-40 -39.373 -39.373 0.000 28.58
O(0) 3.876e-14
O2 1.938e-14 1.938e-14 -13.713 -13.713 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.43 -120.27 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655
H2(g) -36.24 -39.37 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218
O2(g) -10.79 -13.71 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.33e-02 liters/mole
P * Vm / RT: 0.19494 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.494e+01 0.654 1.261e+01 1.362e+01 1.002e+00
H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.386e+00 1.385e+00
----------------------------Description of solution----------------------------
pH = 3.105 Charge balance
pe = 14.960 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 317
Density (g/cm³) = 1.01265
Volume (L) = 1.04709
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.106e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.386e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.109451e+02
Total O = 5.824211e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.106e-04 7.861e-04 -3.091 -3.105 -0.013 0.00
OH- 1.376e-11 1.332e-11 -10.861 -10.875 -0.014 -3.87
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.031 -120.031 0.000 35.54
C(4) 1.386e+00
CO2 1.321e+00 1.321e+00 0.121 0.121 0.000 34.40
(CO2)2 3.202e-02 3.203e-02 -1.495 -1.494 0.000 68.81
HCO3- 8.106e-04 7.853e-04 -3.091 -3.105 -0.014 24.63
CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49
H(0) 9.736e-40
H2 4.868e-40 4.869e-40 -39.313 -39.313 0.000 28.58
O(0) 2.933e-14
O2 1.466e-14 1.467e-14 -13.834 -13.834 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -117.19 -120.03 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654
H2(g) -36.18 -39.31 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200
O2(g) -10.91 -13.83 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.07 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.82e-02 liters/mole
P * Vm / RT: 0.18149 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.490e+01 0.654 1.362e+01 1.462e+01 1.001e+00
H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.385e+00 1.384e+00
----------------------------Description of solution----------------------------
pH = 3.105 Charge balance
pe = 14.925 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 317
Density (g/cm³) = 1.01265
Volume (L) = 1.04695
Viscosity (mPa s) = 0.88943
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.104e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.385e+00
Temperature (°C) = 25.00
Pressure (atm) = 65.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.109340e+02
Total O = 5.823451e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.104e-04 7.859e-04 -3.091 -3.105 -0.013 0.00
OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.745 -119.744 0.000 35.54
C(4) 1.385e+00
CO2 1.320e+00 1.320e+00 0.121 0.121 0.000 34.40
(CO2)2 3.198e-02 3.199e-02 -1.495 -1.495 0.000 68.81
HCO3- 8.104e-04 7.851e-04 -3.091 -3.105 -0.014 24.63
CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49
H(0) 1.148e-39
H2 5.742e-40 5.744e-40 -39.241 -39.241 0.000 28.58
O(0) 2.108e-14
O2 1.054e-14 1.054e-14 -13.977 -13.977 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 65 atm)
CH4(g) -116.90 -119.74 -2.84 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654
H2(g) -36.11 -39.24 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185
O2(g) -11.05 -13.98 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 70.42 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.39e-02 liters/mole
P * Vm / RT: 0.18390 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.85 7.022e+01 0.613 1.462e+01 1.561e+01 9.902e-01
H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.395e+00 1.394e+00
----------------------------Description of solution----------------------------
pH = 3.102 Charge balance
pe = 14.876 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 319
Density (g/cm³) = 1.01297
Volume (L) = 1.04694
Viscosity (mPa s) = 0.88937
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.156e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.395e+00
Temperature (°C) = 25.00
Pressure (atm) = 70.42
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 38
Total H = 1.109224e+02
Total O = 5.824824e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.156e-04 7.909e-04 -3.089 -3.102 -0.013 0.00
OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.86
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.01
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.338 -119.338 0.000 35.55
C(4) 1.395e+00
CO2 1.329e+00 1.329e+00 0.124 0.124 0.000 34.40
(CO2)2 3.242e-02 3.243e-02 -1.489 -1.489 0.000 68.80
HCO3- 8.156e-04 7.901e-04 -3.089 -3.102 -0.014 24.64
CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.45
H(0) 1.443e-39
H2 7.215e-40 7.216e-40 -39.142 -39.142 0.000 28.57
O(0) 1.320e-14
O2 6.601e-15 6.602e-15 -14.180 -14.180 0.000 30.30
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 70 atm)
CH4(g) -116.49 -119.34 -2.85 CH4
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613
H2(g) -36.01 -39.14 -3.14 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159
O2(g) -11.25 -14.18 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 80.18 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.01e-02 liters/mole
P * Vm / RT: 0.19694 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.90 7.994e+01 0.552 1.561e+01 1.659e+01 9.840e-01
H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.411e+00 1.410e+00
----------------------------Description of solution----------------------------
pH = 3.097 Charge balance
pe = 14.946 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 323
Density (g/cm³) = 1.01354
Volume (L) = 1.04694
Viscosity (mPa s) = 0.88926
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.247e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.411e+00
Temperature (°C) = 25.00
Pressure (atm) = 80.18
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 44
Total H = 1.109101e+02
Total O = 5.827411e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.247e-04 7.995e-04 -3.084 -3.097 -0.013 0.00
OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.82
H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.01
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.859 -119.859 0.000 35.56
C(4) 1.411e+00
CO2 1.344e+00 1.344e+00 0.128 0.128 0.000 34.40
(CO2)2 3.314e-02 3.315e-02 -1.480 -1.480 0.000 68.79
HCO3- 8.247e-04 7.987e-04 -3.084 -3.098 -0.014 24.65
CO3-2 5.829e-11 5.130e-11 -10.234 -10.290 -0.056 -3.36
H(0) 1.058e-39
H2 5.289e-40 5.290e-40 -39.277 -39.277 0.000 28.57
O(0) 2.406e-14
O2 1.203e-14 1.203e-14 -13.920 -13.920 0.000 30.29
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 80 atm)
CH4(g) -117.01 -119.86 -2.85 CH4
CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552
H2(g) -36.14 -39.28 -3.14 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132
O2(g) -10.98 -13.92 -2.93 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 94.41 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.67e-02 liters/mole
P * Vm / RT: 0.21892 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.97 9.411e+01 0.485 1.659e+01 1.757e+01 9.794e-01
H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.432e+00 1.430e+00
----------------------------Description of solution----------------------------
pH = 3.091 Charge balance
pe = 14.965 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 328
Density (g/cm³) = 1.01434
Volume (L) = 1.04689
Viscosity (mPa s) = 0.88911
Activity of water = 0.976
Ionic strength (mol/kgw) = 8.371e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.432e+00
Temperature (°C) = 25.00
Pressure (atm) = 94.41
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 49
Total H = 1.108973e+02
Total O = 5.830896e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.371e-04 8.115e-04 -3.077 -3.091 -0.014 0.00
OH- 1.367e-11 1.323e-11 -10.864 -10.878 -0.014 -3.77
H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 17.99
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.965 -119.965 0.000 35.58
C(4) 1.432e+00
CO2 1.363e+00 1.363e+00 0.134 0.134 0.000 34.39
(CO2)2 3.408e-02 3.409e-02 -1.467 -1.467 0.000 68.78
HCO3- 8.371e-04 8.106e-04 -3.077 -3.091 -0.014 24.67
CO3-2 5.927e-11 5.212e-11 -10.227 -10.283 -0.056 -3.23
H(0) 9.805e-40
H2 4.902e-40 4.903e-40 -39.310 -39.310 0.000 28.56
O(0) 2.715e-14
O2 1.358e-14 1.358e-14 -13.867 -13.867 0.000 30.26
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 94 atm)
CH4(g) -117.10 -119.96 -2.86 CH4
CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485
H2(g) -36.16 -39.31 -3.15 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107
O2(g) -10.92 -13.87 -2.94 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 114.16 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.37e-02 liters/mole
P * Vm / RT: 0.25075 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.138e+02 0.420 1.757e+01 1.854e+01 9.746e-01
H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.457e+00 1.456e+00
----------------------------Description of solution----------------------------
pH = 3.082 Charge balance
pe = 15.021 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 334
Density (g/cm³) = 1.01543
Volume (L) = 1.04675
Viscosity (mPa s) = 0.88890
Activity of water = 0.976
Ionic strength (mol/kgw) = 8.537e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.457e+00
Temperature (°C) = 25.00
Pressure (atm) = 114.16
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 62
Total H = 1.108839e+02
Total O = 5.835300e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.537e-04 8.273e-04 -3.069 -3.082 -0.014 0.00
OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.70
H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 17.98
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.347 -120.347 0.000 35.61
C(4) 1.457e+00
CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 34.38
(CO2)2 3.526e-02 3.526e-02 -1.453 -1.453 0.000 68.76
HCO3- 8.537e-04 8.264e-04 -3.069 -3.083 -0.014 24.69
CO3-2 6.065e-11 5.326e-11 -10.217 -10.274 -0.056 -3.06
H(0) 7.714e-40
H2 3.857e-40 3.858e-40 -39.414 -39.414 0.000 28.55
O(0) 4.206e-14
O2 2.103e-14 2.103e-14 -13.677 -13.677 0.000 30.24
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 114 atm)
CH4(g) -117.47 -120.35 -2.87 CH4
CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420
H2(g) -36.26 -39.41 -3.16 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085
O2(g) -10.72 -13.68 -2.95 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 140.69 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.11e-02 liters/mole
P * Vm / RT: 0.29360 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.15 1.402e+02 0.361 1.854e+01 1.951e+01 9.699e-01
H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.488e+00 1.486e+00
----------------------------Description of solution----------------------------
pH = 3.072 Charge balance
pe = 15.060 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 343
Density (g/cm³) = 1.01684
Volume (L) = 1.04648
Viscosity (mPa s) = 0.88865
Activity of water = 0.975
Ionic strength (mol/kgw) = 8.750e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.488e+00
Temperature (°C) = 25.00
Pressure (atm) = 140.69
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 74
Total H = 1.108703e+02
Total O = 5.840641e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.750e-04 8.477e-04 -3.058 -3.072 -0.014 0.00
OH- 1.362e-11 1.317e-11 -10.866 -10.880 -0.014 -3.61
H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.96
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.580 -120.580 0.000 35.64
C(4) 1.488e+00
CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37
(CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73
HCO3- 8.750e-04 8.468e-04 -3.058 -3.072 -0.014 24.73
CO3-2 6.251e-11 5.483e-11 -10.204 -10.261 -0.057 -2.83
H(0) 6.571e-40
H2 3.285e-40 3.286e-40 -39.483 -39.483 0.000 28.54
O(0) 5.476e-14
O2 2.738e-14 2.739e-14 -13.563 -13.562 0.000 30.20
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 141 atm)
CH4(g) -117.69 -120.58 -2.89 CH4
CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361
H2(g) -36.31 -39.48 -3.17 H2
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066
O2(g) -10.60 -13.56 -2.97 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 175.50 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.86e-02 liters/mole
P * Vm / RT: 0.34894 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.24 1.748e+02 0.310 1.951e+01 2.048e+01 9.651e-01
H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.523e+00 1.521e+00
----------------------------Description of solution----------------------------
pH = 3.059 Charge balance
pe = 16.076 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 353
Density (g/cm³) = 1.01866
Volume (L) = 1.04600
Viscosity (mPa s) = 0.88835
Activity of water = 0.975
Ionic strength (mol/kgw) = 9.022e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.523e+00
Temperature (°C) = 25.00
Pressure (atm) = 175.50
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40 (141 overall)
Total H = 1.108565e+02
Total O = 5.846928e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.022e-04 8.736e-04 -3.045 -3.059 -0.014 0.00
OH- 1.361e-11 1.316e-11 -10.866 -10.881 -0.015 -3.49
H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 17.93
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -128.619 -128.619 0.000 35.68
C(4) 1.523e+00
CO2 1.445e+00 1.445e+00 0.160 0.160 0.000 34.35
(CO2)2 3.833e-02 3.834e-02 -1.416 -1.416 0.000 68.70
HCO3- 9.022e-04 8.727e-04 -3.045 -3.059 -0.014 24.77
CO3-2 6.500e-11 5.692e-11 -10.187 -10.245 -0.058 -2.53
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.508 -41.507 0.000 28.53
O(0) 5.684e-10
O2 2.842e-10 2.842e-10 -9.546 -9.546 0.000 30.15
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 176 atm)
CH4(g) -125.71 -128.62 -2.91 CH4
CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310
H2(g) -38.32 -41.51 -3.19 H2
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052
O2(g) -6.56 -9.55 -2.99 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 220.47 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.65e-02 liters/mole
P * Vm / RT: 0.41865 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.196e+02 0.270 2.048e+01 2.144e+01 9.605e-01
H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.562e+00 1.560e+00
----------------------------Description of solution----------------------------
pH = 3.043 Charge balance
pe = 16.091 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 367
Density (g/cm³) = 1.02093
Volume (L) = 1.04525
Viscosity (mPa s) = 0.88802
Activity of water = 0.974
Ionic strength (mol/kgw) = 9.364e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.562e+00
Temperature (°C) = 25.00
Pressure (atm) = 220.47
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35 (136 overall)
Total H = 1.108430e+02
Total O = 5.854161e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.364e-04 9.063e-04 -3.029 -3.043 -0.014 0.00
OH- 1.362e-11 1.316e-11 -10.866 -10.881 -0.015 -3.34
H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -128.630 -128.630 0.000 35.73
C(4) 1.562e+00
CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33
(CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66
HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.82
CO3-2 6.829e-11 5.967e-11 -10.166 -10.224 -0.059 -2.16
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.528 -41.528 0.000 28.51
O(0) 5.685e-10
O2 2.842e-10 2.843e-10 -9.546 -9.546 0.000 30.09
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 220 atm)
CH4(g) -125.69 -128.63 -2.94 CH4
CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270
H2(g) -38.32 -41.53 -3.21 H2
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041
O2(g) -6.54 -9.55 -3.01 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 277.89 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.45e-02 liters/mole
P * Vm / RT: 0.50510 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.768e+02 0.238 2.144e+01 2.240e+01 9.560e-01
H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.607e+00 1.604e+00
----------------------------Description of solution----------------------------
pH = 3.023 Charge balance
pe = 16.109 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 384
Density (g/cm³) = 1.02376
Volume (L) = 1.04415
Viscosity (mPa s) = 0.88771
Activity of water = 0.973
Ionic strength (mol/kgw) = 9.794e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.607e+00
Temperature (°C) = 25.00
Pressure (atm) = 277.89
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.108300e+02
Total O = 5.862319e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.794e-04 9.474e-04 -3.009 -3.023 -0.014 0.00
OH- 1.366e-11 1.319e-11 -10.865 -10.880 -0.015 -3.15
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -128.646 -128.646 0.000 35.80
C(4) 1.607e+00
CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30
(CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61
HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.89
CO3-2 7.261e-11 6.329e-11 -10.139 -10.199 -0.060 -1.70
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.555 -41.555 0.000 28.48
O(0) 5.685e-10
O2 2.843e-10 2.843e-10 -9.546 -9.546 0.000 30.02
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 278 atm)
CH4(g) -125.67 -128.65 -2.98 CH4
CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238
H2(g) -38.31 -41.55 -3.24 H2
H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033
O2(g) -6.51 -9.55 -3.04 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 350.70 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.27e-02 liters/mole
P * Vm / RT: 0.61139 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.54 3.492e+02 0.215 2.240e+01 2.335e+01 9.518e-01
H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.655e+00 1.652e+00
----------------------------Description of solution----------------------------
pH = 3.000 Charge balance
pe = 16.130 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 405
Density (g/cm³) = 1.02723
Volume (L) = 1.04258
Viscosity (mPa s) = 0.88747
Activity of water = 0.973
Ionic strength (mol/kgw) = 1.033e-03
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.655e+00
Temperature (°C) = 25.00
Pressure (atm) = 350.70
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35 (136 overall)
Total H = 1.108178e+02
Total O = 5.871355e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.033e-03 9.990e-04 -2.986 -3.000 -0.015 0.00
OH- 1.373e-11 1.325e-11 -10.862 -10.878 -0.016 -2.93
H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -128.668 -128.668 0.000 35.87
C(4) 1.655e+00
CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27
(CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54
HCO3- 1.033e-03 9.978e-04 -2.986 -3.001 -0.015 24.98
CO3-2 7.829e-11 6.803e-11 -10.106 -10.167 -0.061 -1.13
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.588 -41.588 0.000 28.46
O(0) 5.686e-10
O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.93
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 351 atm)
CH4(g) -125.64 -128.67 -3.02 CH4
CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.2 atm, phi 0.215
H2(g) -38.31 -41.59 -3.28 H2
H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027
O2(g) -6.47 -9.55 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 442.66 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.10e-02 liters/mole
P * Vm / RT: 0.74155 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.64 4.408e+02 0.199 2.335e+01 2.430e+01 9.482e-01
H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.707e+00 1.704e+00
----------------------------Description of solution----------------------------
pH = 2.973 Charge balance
pe = 16.156 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 432
Density (g/cm³) = 1.03147
Volume (L) = 1.04040
Viscosity (mPa s) = 0.88743
Activity of water = 0.972
Ionic strength (mol/kgw) = 1.102e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.707e+00
Temperature (°C) = 25.00
Pressure (atm) = 442.66
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.108071e+02
Total O = 5.881181e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.102e-03 1.064e-03 -2.958 -2.973 -0.015 0.00
OH- 1.385e-11 1.335e-11 -10.858 -10.874 -0.016 -2.66
H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -128.699 -128.699 0.000 35.96
C(4) 1.707e+00
CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23
(CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46
HCO3- 1.102e-03 1.063e-03 -2.958 -2.974 -0.016 25.08
CO3-2 8.579e-11 7.426e-11 -10.067 -10.129 -0.063 -0.45
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.630 -41.630 0.000 28.42
O(0) 5.686e-10
O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.83
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 443 atm)
CH4(g) -125.61 -128.70 -3.08 CH4
CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199
H2(g) -38.31 -41.63 -3.32 H2
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023
O2(g) -6.42 -9.55 -3.13 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 558.75 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.95e-02 liters/mole
P * Vm / RT: 0.90094 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.75 5.564e+02 0.191 2.430e+01 2.524e+01 9.455e-01
H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.762e+00 1.759e+00
----------------------------Description of solution----------------------------
pH = 2.940 Charge balance
pe = 16.186 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 466
Density (g/cm³) = 1.03663
Volume (L) = 1.03747
Viscosity (mPa s) = 0.88778
Activity of water = 0.971
Ionic strength (mol/kgw) = 1.189e-03
Mass of water (kg) = 9.980e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.762e+00
Temperature (°C) = 25.00
Pressure (atm) = 558.75
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32 (133 overall)
Total H = 1.107982e+02
Total O = 5.891647e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.189e-03 1.147e-03 -2.925 -2.940 -0.016 0.00
OH- 1.403e-11 1.350e-11 -10.853 -10.870 -0.016 -2.33
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -128.741 -128.741 0.000 36.07
C(4) 1.762e+00
CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18
(CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35
HCO3- 1.189e-03 1.146e-03 -2.925 -2.941 -0.016 25.21
CO3-2 9.577e-11 8.253e-11 -10.019 -10.083 -0.065 0.35
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.683 -41.683 0.000 28.38
O(0) 5.687e-10
O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.70
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 559 atm)
CH4(g) -125.58 -128.74 -3.16 CH4
CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191
H2(g) -38.30 -41.68 -3.38 H2
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019
O2(g) -6.36 -9.55 -3.19 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION_TEMPERATURE 2
50
USER_GRAPH 2
-headings 50C
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.18e+02 liters/mole
P * Vm / RT: 0.99847 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 0.191 0.000e+00 0.000e+00 0.000e+00
H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 6.632 Charge balance
pe = 9.262 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 0
Density (g/cm³) = 0.98799
Volume (L) = 1.01207
Viscosity (mPa s) = 0.54650
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.341e-07
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.217e-09
Temperature (°C) = 50.00
Pressure (atm) = 0.12
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26
Iterations = 15
Total H = 1.110033e+02
Total O = 5.550163e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83
H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23
H(0) 1.838e-35
H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59
O(0) 2.744e-15
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 0 atm)
H2(g) -31.90 -35.04 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998
O2(g) -11.83 -14.86 -3.03 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 17.11 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.43e+00 liters/mole
P * Vm / RT: 0.92337 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.23 1.697e+01 0.928 0.000e+00 6.930e-01 6.930e-01
H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.070e-01 3.070e-01
----------------------------Description of solution----------------------------
pH = 3.402 Charge balance
pe = 12.494 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 207
Density (g/cm³) = 0.99137
Volume (L) = 1.02222
Viscosity (mPa s) = 0.54697
Activity of water = 0.995
Ionic strength (mol/kgw) = 4.059e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 3.070e-01
Temperature (°C) = 50.00
Pressure (atm) = 17.11
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.110010e+02
Total O = 5.611440e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.059e-04 3.965e-04 -3.392 -3.402 -0.010 0.00
OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83
H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -106.546 -106.546 0.000 37.34
C(4) 3.070e-01
CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64
(CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28
HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.63
CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.03
H(0) 1.787e-35
H2 8.933e-36 8.934e-36 -35.049 -35.049 0.000 28.58
O(0) 2.783e-15
O2 1.391e-15 1.391e-15 -14.857 -14.857 0.000 31.89
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 17 atm)
CH4(g) -103.58 -106.55 -2.97 CH4
CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928
H2(g) -31.91 -35.05 -3.14 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872
O2(g) -11.82 -14.86 -3.04 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 32.84 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.85e-01 liters/mole
P * Vm / RT: 0.84849 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.51 3.268e+01 0.864 6.930e-01 1.452e+00 7.592e-01
H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.478e-01 5.478e-01
----------------------------Description of solution----------------------------
pH = 3.277 Charge balance
pe = 2.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 277
Density (g/cm³) = 0.99409
Volume (L) = 1.03007
Viscosity (mPa s) = 0.54733
Activity of water = 0.991
Ionic strength (mol/kgw) = 5.432e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 5.478e-01
Temperature (°C) = 50.00
Pressure (atm) = 32.84
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 38
Total H = 1.109981e+02
Total O = 5.659456e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00
OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84
H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21
C(-4) 1.084e-26
CH4 1.084e-26 1.084e-26 -25.965 -25.965 0.000 37.35
C(4) 5.478e-01
CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62
(CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25
HCO3- 5.432e-04 5.285e-04 -3.265 -3.277 -0.012 25.66
CO3-2 7.725e-11 6.921e-11 -10.112 -10.160 -0.048 -2.85
H(0) 2.140e-15
H2 1.070e-15 1.070e-15 -14.971 -14.971 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.030 -55.030 0.000 31.85
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 33 atm)
CH4(g) -22.99 -25.96 -2.98 CH4
CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864
H2(g) -11.82 -14.97 -3.15 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761
O2(g) -51.98 -55.03 -3.05 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 46.93 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.38e-01 liters/mole
P * Vm / RT: 0.77604 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.67 4.675e+01 0.809 1.452e+00 2.272e+00 8.193e-01
H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.286e-01 7.285e-01
----------------------------Description of solution----------------------------
pH = 3.215 Charge balance
pe = 2.255 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 320
Density (g/cm³) = 0.99620
Volume (L) = 1.03584
Viscosity (mPa s) = 0.54764
Activity of water = 0.988
Ionic strength (mol/kgw) = 6.276e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.286e-01
Temperature (°C) = 50.00
Pressure (atm) = 46.93
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109943e+02
Total O = 5.695410e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00
OH- 9.490e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86
H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20
C(-4) 1.625e-23
CH4 1.625e-23 1.625e-23 -22.789 -22.789 0.000 37.36
C(4) 7.286e-01
CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61
(CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22
HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.69
CO3-2 7.902e-11 7.024e-11 -10.102 -10.153 -0.051 -2.70
H(0) 1.229e-14
H2 6.145e-15 6.146e-15 -14.211 -14.211 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.563 -56.563 0.000 31.82
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 47 atm)
CH4(g) -19.80 -22.79 -2.99 CH4
CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809
H2(g) -11.05 -14.21 -3.16 H2
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665
O2(g) -53.51 -56.56 -3.05 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 59.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.17e-01 liters/mole
P * Vm / RT: 0.70757 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.77 5.894e+01 0.763 2.272e+00 3.141e+00 8.697e-01
H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.589e-01 8.588e-01
----------------------------Description of solution----------------------------
pH = 3.178 Charge balance
pe = 2.294 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 348
Density (g/cm³) = 0.99780
Volume (L) = 1.03988
Viscosity (mPa s) = 0.54790
Activity of water = 0.986
Ionic strength (mol/kgw) = 6.831e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 8.589e-01
Temperature (°C) = 50.00
Pressure (atm) = 59.15
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.109897e+02
Total O = 5.721235e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.831e-04 6.631e-04 -3.166 -3.178 -0.013 0.00
OH- 8.811e-11 8.541e-11 -10.055 -10.069 -0.014 -3.87
H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19
C(-4) 1.791e-23
CH4 1.791e-23 1.791e-23 -22.747 -22.747 0.000 37.37
C(4) 8.589e-01
CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60
(CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19
HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.71
CO3-2 8.042e-11 7.115e-11 -10.095 -10.148 -0.053 -2.57
H(0) 1.199e-14
H2 5.996e-15 5.997e-15 -14.222 -14.222 0.000 28.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.554 -56.554 0.000 31.79
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 59 atm)
CH4(g) -19.75 -22.75 -2.99 CH4
CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763
H2(g) -11.06 -14.22 -3.16 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583
O2(g) -53.49 -56.55 -3.06 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 69.44 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.46e-01 liters/mole
P * Vm / RT: 0.64428 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.84 6.920e+01 0.724 3.141e+00 4.050e+00 9.089e-01
H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.501e-01 9.498e-01
----------------------------Description of solution----------------------------
pH = 3.156 Charge balance
pe = 2.084 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 367
Density (g/cm³) = 0.99898
Volume (L) = 1.04261
Viscosity (mPa s) = 0.54812
Activity of water = 0.984
Ionic strength (mol/kgw) = 7.203e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 9.501e-01
Temperature (°C) = 50.00
Pressure (atm) = 69.44
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109839e+02
Total O = 5.739160e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.203e-04 6.987e-04 -3.142 -3.156 -0.013 0.00
OH- 8.428e-11 8.163e-11 -10.074 -10.088 -0.014 -3.88
H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18
C(-4) 1.408e-21
CH4 1.408e-21 1.408e-21 -20.851 -20.851 0.000 37.37
C(4) 9.501e-01
CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58
(CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17
HCO3- 7.203e-04 6.980e-04 -3.142 -3.156 -0.014 25.73
CO3-2 8.154e-11 7.191e-11 -10.089 -10.143 -0.055 -2.47
H(0) 3.459e-14
H2 1.729e-14 1.730e-14 -13.762 -13.762 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.485 -57.485 0.000 31.77
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 69 atm)
CH4(g) -17.85 -20.85 -3.00 CH4
CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724
H2(g) -10.59 -13.76 -3.17 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514
O2(g) -54.42 -57.48 -3.07 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 77.91 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.00e-01 liters/mole
P * Vm / RT: 0.58695 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.89 7.763e+01 0.693 4.050e+00 4.988e+00 9.376e-01
H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.013e+00 1.012e+00
----------------------------Description of solution----------------------------
pH = 3.141 Charge balance
pe = 1.995 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 380
Density (g/cm³) = 0.99985
Volume (L) = 1.04438
Viscosity (mPa s) = 0.54830
Activity of water = 0.983
Ionic strength (mol/kgw) = 7.455e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.013e+00
Temperature (°C) = 50.00
Pressure (atm) = 77.91
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.109769e+02
Total O = 5.751290e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.455e-04 7.228e-04 -3.128 -3.141 -0.013 0.00
OH- 8.201e-11 7.939e-11 -10.086 -10.100 -0.014 -3.89
H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17
C(-4) 1.000e-20
CH4 1.000e-20 1.000e-20 -20.000 -20.000 0.000 37.38
C(4) 1.013e+00
CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58
(CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15
HCO3- 7.455e-04 7.221e-04 -3.128 -3.141 -0.014 25.74
CO3-2 8.242e-11 7.255e-11 -10.084 -10.139 -0.055 -2.38
H(0) 5.526e-14
H2 2.763e-14 2.763e-14 -13.559 -13.559 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.900 -57.900 0.000 31.75
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 78 atm)
CH4(g) -16.99 -20.00 -3.01 CH4
CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693
H2(g) -10.39 -13.56 -3.17 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456
O2(g) -54.83 -57.90 -3.07 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 84.81 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.68e-01 liters/mole
P * Vm / RT: 0.53598 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.93 8.450e+01 0.668 4.988e+00 5.945e+00 9.575e-01
H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.055e+00 1.055e+00
----------------------------Description of solution----------------------------
pH = 3.131 Charge balance
pe = 1.992 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 389
Density (g/cm³) = 1.00049
Volume (L) = 1.04551
Viscosity (mPa s) = 0.54845
Activity of water = 0.983
Ionic strength (mol/kgw) = 7.627e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.055e+00
Temperature (°C) = 50.00
Pressure (atm) = 84.81
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109687e+02
Total O = 5.759384e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.627e-04 7.393e-04 -3.118 -3.131 -0.014 0.00
OH- 8.061e-11 7.801e-11 -10.094 -10.108 -0.014 -3.90
H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17
C(-4) 1.303e-20
CH4 1.303e-20 1.303e-20 -19.885 -19.885 0.000 37.38
C(4) 1.055e+00
CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57
(CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14
HCO3- 7.627e-04 7.385e-04 -3.118 -3.132 -0.014 25.76
CO3-2 8.312e-11 7.306e-11 -10.080 -10.136 -0.056 -2.31
H(0) 5.816e-14
H2 2.908e-14 2.909e-14 -13.536 -13.536 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.951 -57.951 0.000 31.74
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 85 atm)
CH4(g) -16.87 -19.89 -3.01 CH4
CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668
H2(g) -10.36 -13.54 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407
O2(g) -54.88 -57.95 -3.07 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 90.49 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.44e-01 liters/mole
P * Vm / RT: 0.49151 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.95 9.014e+01 0.648 5.945e+00 6.916e+00 9.706e-01
H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.085e+00 1.084e+00
----------------------------Description of solution----------------------------
pH = 3.124 Charge balance
pe = 2.495 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 395
Density (g/cm³) = 1.00098
Volume (L) = 1.04621
Viscosity (mPa s) = 0.54857
Activity of water = 0.982
Ionic strength (mol/kgw) = 7.749e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.085e+00
Temperature (°C) = 50.00
Pressure (atm) = 90.49
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.109591e+02
Total O = 5.764790e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.749e-04 7.509e-04 -3.111 -3.124 -0.014 0.00
OH- 7.972e-11 7.713e-11 -10.098 -10.113 -0.014 -3.90
H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16
C(-4) 1.431e-24
CH4 1.431e-24 1.431e-24 -23.844 -23.844 0.000 37.38
C(4) 1.085e+00
CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56
(CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12
HCO3- 7.749e-04 7.502e-04 -3.111 -3.125 -0.014 25.77
CO3-2 8.369e-11 7.349e-11 -10.077 -10.134 -0.056 -2.26
H(0) 5.891e-15
H2 2.945e-15 2.946e-15 -14.531 -14.531 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.967 -55.967 0.000 31.72
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 90 atm)
CH4(g) -20.83 -23.84 -3.01 CH4
CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648
H2(g) -11.35 -14.53 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365
O2(g) -52.89 -55.97 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 95.32 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.26e-01 liters/mole
P * Vm / RT: 0.45350 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.494e+01 0.630 6.916e+00 7.895e+00 9.787e-01
H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.106e+00 1.105e+00
----------------------------Description of solution----------------------------
pH = 3.119 Charge balance
pe = 12.633 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 399
Density (g/cm³) = 1.00135
Volume (L) = 1.04665
Viscosity (mPa s) = 0.54867
Activity of water = 0.982
Ionic strength (mol/kgw) = 7.840e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.106e+00
Temperature (°C) = 50.00
Pressure (atm) = 95.32
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 45
Total H = 1.109481e+02
Total O = 5.768491e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.840e-04 7.596e-04 -3.106 -3.119 -0.014 0.00
OH- 7.912e-11 7.653e-11 -10.102 -10.116 -0.014 -3.91
H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -104.901 -104.901 0.000 37.39
C(4) 1.106e+00
CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56
(CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11
HCO3- 7.840e-04 7.588e-04 -3.106 -3.120 -0.014 25.77
CO3-2 8.416e-11 7.386e-11 -10.075 -10.132 -0.057 -2.21
H(0) 3.180e-35
H2 1.590e-35 1.590e-35 -34.799 -34.799 0.000 28.54
O(0) 7.327e-16
O2 3.664e-16 3.664e-16 -15.436 -15.436 0.000 31.71
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 95 atm)
CH4(g) -101.88 -104.90 -3.02 CH4
CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630
H2(g) -31.62 -34.80 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329
O2(g) -12.36 -15.44 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 99.75 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.12e-01 liters/mole
P * Vm / RT: 0.42188 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.00 9.932e+01 0.615 7.895e+00 8.878e+00 9.834e-01
H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.123e+00 1.122e+00
----------------------------Description of solution----------------------------
pH = 3.115 Charge balance
pe = 12.589 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 403
Density (g/cm³) = 1.00168
Volume (L) = 1.04693
Viscosity (mPa s) = 0.54877
Activity of water = 0.982
Ionic strength (mol/kgw) = 7.913e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 1.123e+00
Temperature (°C) = 50.00
Pressure (atm) = 99.75
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 38
Total H = 1.109356e+02
Total O = 5.771184e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.913e-04 7.666e-04 -3.102 -3.115 -0.014 0.00
OH- 7.867e-11 7.609e-11 -10.104 -10.119 -0.014 -3.91
H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -104.514 -104.514 0.000 37.39
C(4) 1.123e+00
CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55
(CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10
HCO3- 7.913e-04 7.658e-04 -3.102 -3.116 -0.014 25.78
CO3-2 8.459e-11 7.419e-11 -10.073 -10.130 -0.057 -2.16
H(0) 3.946e-35
H2 1.973e-35 1.973e-35 -34.705 -34.705 0.000 28.54
O(0) 4.714e-16
O2 2.357e-16 2.358e-16 -15.628 -15.628 0.000 31.70
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 100 atm)
CH4(g) -101.49 -104.51 -3.02 CH4
CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615
H2(g) -31.52 -34.70 -3.18 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297
O2(g) -12.55 -15.63 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 104.21 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.01e-01 liters/mole
P * Vm / RT: 0.39658 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.02 1.037e+02 0.599 8.878e+00 9.864e+00 9.856e-01
H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.137e+00 1.136e+00
----------------------------Description of solution----------------------------
pH = 3.112 Charge balance
pe = 2.168 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 406
Density (g/cm³) = 1.00199
Volume (L) = 1.04712
Viscosity (mPa s) = 0.54886
Activity of water = 0.981
Ionic strength (mol/kgw) = 7.979e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.137e+00
Temperature (°C) = 50.00
Pressure (atm) = 104.21
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 42
Total H = 1.109216e+02
Total O = 5.773357e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.979e-04 7.729e-04 -3.098 -3.112 -0.014 0.00
OH- 7.831e-11 7.573e-11 -10.106 -10.121 -0.015 -3.92
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15
C(-4) 7.726e-22
CH4 7.726e-22 7.728e-22 -21.112 -21.112 0.000 37.39
C(4) 1.137e+00
CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55
(CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09
HCO3- 7.979e-04 7.721e-04 -3.098 -3.112 -0.014 25.79
CO3-2 8.501e-11 7.453e-11 -10.071 -10.128 -0.057 -2.12
H(0) 2.780e-14
H2 1.390e-14 1.390e-14 -13.857 -13.857 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.327 -57.327 0.000 31.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 104 atm)
CH4(g) -18.09 -21.11 -3.02 CH4
CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599
H2(g) -10.67 -13.86 -3.18 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268
O2(g) -54.24 -57.33 -3.08 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 109.16 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.17e-02 liters/mole
P * Vm / RT: 0.37756 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.04 1.086e+02 0.583 9.864e+00 1.085e+01 9.862e-01
H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.151e+00 1.150e+00
----------------------------Description of solution----------------------------
pH = 3.108 Charge balance
pe = 2.138 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 409
Density (g/cm³) = 1.00231
Volume (L) = 1.04725
Viscosity (mPa s) = 0.54897
Activity of water = 0.981
Ionic strength (mol/kgw) = 8.045e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.151e+00
Temperature (°C) = 50.00
Pressure (atm) = 109.16
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.109062e+02
Total O = 5.775348e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.045e-04 7.792e-04 -3.094 -3.108 -0.014 0.00
OH- 7.799e-11 7.541e-11 -10.108 -10.123 -0.015 -3.92
H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15
C(-4) 1.432e-21
CH4 1.432e-21 1.433e-21 -20.844 -20.844 0.000 37.39
C(4) 1.151e+00
CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54
(CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08
HCO3- 8.045e-04 7.784e-04 -3.094 -3.109 -0.014 25.80
CO3-2 8.549e-11 7.491e-11 -10.068 -10.125 -0.057 -2.07
H(0) 3.223e-14
H2 1.611e-14 1.612e-14 -13.793 -13.793 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.460 -57.460 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 109 atm)
CH4(g) -17.82 -20.84 -3.03 CH4
CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583
H2(g) -10.61 -13.79 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241
O2(g) -54.37 -57.46 -3.09 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 115.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.41e-02 liters/mole
P * Vm / RT: 0.36486 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.145e+02 0.564 1.085e+01 1.184e+01 9.855e-01
H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.166e+00 1.165e+00
----------------------------Description of solution----------------------------
pH = 3.104 Charge balance
pe = 2.119 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 413
Density (g/cm³) = 1.00268
Volume (L) = 1.04734
Viscosity (mPa s) = 0.54909
Activity of water = 0.981
Ionic strength (mol/kgw) = 8.118e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.166e+00
Temperature (°C) = 50.00
Pressure (atm) = 115.10
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.108892e+02
Total O = 5.777398e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.118e-04 7.861e-04 -3.091 -3.104 -0.014 0.00
OH- 7.768e-11 7.510e-11 -10.110 -10.124 -0.015 -3.93
H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14
C(-4) 2.169e-21
CH4 2.169e-21 2.169e-21 -20.664 -20.664 0.000 37.40
C(4) 1.166e+00
CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54
(CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07
HCO3- 8.118e-04 7.853e-04 -3.091 -3.105 -0.014 25.81
CO3-2 8.605e-11 7.536e-11 -10.065 -10.123 -0.058 -2.01
H(0) 3.549e-14
H2 1.774e-14 1.775e-14 -13.751 -13.751 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.549 -57.549 0.000 31.67
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 115 atm)
CH4(g) -17.63 -20.66 -3.03 CH4
CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564
H2(g) -10.56 -13.75 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216
O2(g) -54.46 -57.55 -3.09 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 122.58 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.76e-02 liters/mole
P * Vm / RT: 0.35861 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.09 1.219e+02 0.542 1.184e+01 1.282e+01 9.840e-01
H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.182e+00 1.181e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 2.015 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 417
Density (g/cm³) = 1.00313
Volume (L) = 1.04741
Viscosity (mPa s) = 0.54925
Activity of water = 0.981
Ionic strength (mol/kgw) = 8.202e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.182e+00
Temperature (°C) = 50.00
Pressure (atm) = 122.58
Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108709e+02
Total O = 5.779678e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.202e-04 7.942e-04 -3.086 -3.100 -0.014 0.00
OH- 7.736e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14
C(-4) 1.613e-20
CH4 1.613e-20 1.613e-20 -19.792 -19.792 0.000 37.40
C(4) 1.182e+00
CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53
(CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05
HCO3- 8.202e-04 7.933e-04 -3.086 -3.101 -0.014 25.82
CO3-2 8.675e-11 7.593e-11 -10.062 -10.120 -0.058 -1.94
H(0) 5.809e-14
H2 2.905e-14 2.905e-14 -13.537 -13.537 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.984 -57.984 0.000 31.65
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 123 atm)
CH4(g) -16.76 -19.79 -3.03 CH4
CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542
H2(g) -10.34 -13.54 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192
O2(g) -54.89 -57.98 -3.09 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 132.16 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.20e-02 liters/mole
P * Vm / RT: 0.35903 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.819e-01
H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.201e+00 1.199e+00
----------------------------Description of solution----------------------------
pH = 3.095 Charge balance
pe = 1.945 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 422
Density (g/cm³) = 1.00368
Volume (L) = 1.04745
Viscosity (mPa s) = 0.54946
Activity of water = 0.980
Ionic strength (mol/kgw) = 8.302e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.201e+00
Temperature (°C) = 50.00
Pressure (atm) = 132.16
Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.108512e+02
Total O = 5.782314e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.302e-04 8.037e-04 -3.081 -3.095 -0.014 0.00
OH- 7.705e-11 7.447e-11 -10.113 -10.128 -0.015 -3.94
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13
C(-4) 6.483e-20
CH4 6.483e-20 6.484e-20 -19.188 -19.188 0.000 37.41
C(4) 1.201e+00
CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52
(CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03
HCO3- 8.302e-04 8.029e-04 -3.081 -3.095 -0.015 25.84
CO3-2 8.766e-11 7.667e-11 -10.057 -10.115 -0.058 -1.85
H(0) 8.139e-14
H2 4.070e-14 4.070e-14 -13.390 -13.390 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.285 -58.285 0.000 31.63
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 132 atm)
CH4(g) -16.15 -19.19 -3.04 CH4
CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516
H2(g) -10.19 -13.39 -3.20 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170
O2(g) -55.19 -58.29 -3.10 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 144.52 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.72e-02 liters/mole
P * Vm / RT: 0.36646 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.16 1.436e+02 0.488 1.380e+01 1.478e+01 9.793e-01
H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.221e+00 1.219e+00
----------------------------Description of solution----------------------------
pH = 3.089 Charge balance
pe = 1.987 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 428
Density (g/cm³) = 1.00438
Volume (L) = 1.04744
Viscosity (mPa s) = 0.54972
Activity of water = 0.980
Ionic strength (mol/kgw) = 8.423e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.221e+00
Temperature (°C) = 50.00
Pressure (atm) = 144.52
Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 44
Total H = 1.108304e+02
Total O = 5.785404e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.423e-04 8.152e-04 -3.075 -3.089 -0.014 0.00
OH- 7.674e-11 7.415e-11 -10.115 -10.130 -0.015 -3.96
H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12
C(-4) 3.329e-20
CH4 3.329e-20 3.330e-20 -19.478 -19.478 0.000 37.41
C(4) 1.221e+00
CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50
(CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01
HCO3- 8.423e-04 8.144e-04 -3.075 -3.089 -0.015 25.86
CO3-2 8.882e-11 7.762e-11 -10.051 -10.110 -0.059 -1.73
H(0) 6.801e-14
H2 3.401e-14 3.401e-14 -13.468 -13.468 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.140 -58.140 0.000 31.61
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 145 atm)
CH4(g) -16.43 -19.48 -3.05 CH4
CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488
H2(g) -10.26 -13.47 -3.20 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148
O2(g) -55.04 -58.14 -3.10 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 160.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.31e-02 liters/mole
P * Vm / RT: 0.38136 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.764e-01
H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.245e+00 1.243e+00
----------------------------Description of solution----------------------------
pH = 3.081 Charge balance
pe = 1.979 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 435
Density (g/cm³) = 1.00524
Volume (L) = 1.04738
Viscosity (mPa s) = 0.55006
Activity of water = 0.980
Ionic strength (mol/kgw) = 8.568e-04
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.245e+00
Temperature (°C) = 50.00
Pressure (atm) = 160.38
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 42
Total H = 1.108085e+02
Total O = 5.789024e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.568e-04 8.291e-04 -3.067 -3.081 -0.014 0.00
OH- 7.645e-11 7.385e-11 -10.117 -10.132 -0.015 -3.97
H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11
C(-4) 4.372e-20
CH4 4.372e-20 4.373e-20 -19.359 -19.359 0.000 37.42
C(4) 1.245e+00
CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49
(CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97
HCO3- 8.568e-04 8.282e-04 -3.067 -3.082 -0.015 25.88
CO3-2 9.032e-11 7.885e-11 -10.044 -10.103 -0.059 -1.58
H(0) 7.165e-14
H2 3.582e-14 3.583e-14 -13.446 -13.446 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.199 -58.199 0.000 31.58
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 160 atm)
CH4(g) -16.30 -19.36 -3.06 CH4
CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457
H2(g) -10.23 -13.45 -3.21 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129
O2(g) -55.09 -58.20 -3.11 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 180.60 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.94e-02 liters/mole
P * Vm / RT: 0.40435 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.25 1.794e+02 0.426 1.576e+01 1.673e+01 9.733e-01
H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.272e+00 1.270e+00
----------------------------Description of solution----------------------------
pH = 3.073 Charge balance
pe = 1.992 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 444
Density (g/cm³) = 1.00631
Volume (L) = 1.04724
Viscosity (mPa s) = 0.55050
Activity of water = 0.979
Ionic strength (mol/kgw) = 8.744e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.272e+00
Temperature (°C) = 50.00
Pressure (atm) = 180.60
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 55
Total H = 1.107858e+02
Total O = 5.793238e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.744e-04 8.460e-04 -3.058 -3.073 -0.014 0.00
OH- 7.619e-11 7.358e-11 -10.118 -10.133 -0.015 -3.99
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09
C(-4) 4.061e-20
CH4 4.061e-20 4.062e-20 -19.391 -19.391 0.000 37.43
C(4) 1.272e+00
CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47
(CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93
HCO3- 8.744e-04 8.450e-04 -3.058 -3.073 -0.015 25.92
CO3-2 9.224e-11 8.043e-11 -10.035 -10.095 -0.059 -1.39
H(0) 6.898e-14
H2 3.449e-14 3.449e-14 -13.462 -13.462 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.184 -58.184 0.000 31.53
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 181 atm)
CH4(g) -16.32 -19.39 -3.07 CH4
CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426
H2(g) -10.24 -13.46 -3.22 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111
O2(g) -55.06 -58.18 -3.12 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 206.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.61e-02 liters/mole
P * Vm / RT: 0.43621 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.31 2.047e+02 0.394 1.673e+01 1.770e+01 9.699e-01
H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.303e+00 1.300e+00
----------------------------Description of solution----------------------------
pH = 3.062 Charge balance
pe = 2.109 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 454
Density (g/cm³) = 1.00763
Volume (L) = 1.04697
Viscosity (mPa s) = 0.55105
Activity of water = 0.979
Ionic strength (mol/kgw) = 8.957e-04
Mass of water (kg) = 9.977e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.303e+00
Temperature (°C) = 50.00
Pressure (atm) = 206.19
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 65
Total H = 1.107626e+02
Total O = 5.798100e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.957e-04 8.662e-04 -3.048 -3.062 -0.015 0.00
OH- 7.600e-11 7.337e-11 -10.119 -10.134 -0.015 -4.02
H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07
C(-4) 5.623e-21
CH4 5.623e-21 5.624e-21 -20.250 -20.250 0.000 37.44
C(4) 1.303e+00
CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44
(CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88
HCO3- 8.957e-04 8.653e-04 -3.048 -3.063 -0.015 25.96
CO3-2 9.469e-11 8.246e-11 -10.024 -10.084 -0.060 -1.15
H(0) 4.108e-14
H2 2.054e-14 2.054e-14 -13.687 -13.687 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.756 -57.756 0.000 31.48
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 206 atm)
CH4(g) -17.16 -20.25 -3.09 CH4
CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394
H2(g) -10.46 -13.69 -3.23 H2
H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095
O2(g) -54.62 -57.76 -3.14 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 238.31 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.32e-02 liters/mole
P * Vm / RT: 0.47795 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.37 2.366e+02 0.365 1.770e+01 1.867e+01 9.664e-01
H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.337e+00 1.333e+00
----------------------------Description of solution----------------------------
pH = 3.050 Charge balance
pe = 2.269 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 466
Density (g/cm³) = 1.00924
Volume (L) = 1.04656
Viscosity (mPa s) = 0.55176
Activity of water = 0.978
Ionic strength (mol/kgw) = 9.213e-04
Mass of water (kg) = 9.975e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.337e+00
Temperature (°C) = 50.00
Pressure (atm) = 238.31
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 74
Total H = 1.107392e+02
Total O = 5.803656e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.213e-04 8.907e-04 -3.036 -3.050 -0.015 0.00
OH- 7.591e-11 7.326e-11 -10.120 -10.135 -0.015 -4.04
H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05
C(-4) 3.585e-22
CH4 3.585e-22 3.586e-22 -21.445 -21.445 0.000 37.46
C(4) 1.337e+00
CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41
(CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81
HCO3- 9.213e-04 8.897e-04 -3.036 -3.051 -0.015 26.01
CO3-2 9.780e-11 8.502e-11 -10.010 -10.070 -0.061 -0.86
H(0) 2.005e-14
H2 1.003e-14 1.003e-14 -13.999 -13.999 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.161 -57.161 0.000 31.42
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 238 atm)
CH4(g) -18.34 -21.45 -3.10 CH4
CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365
H2(g) -10.75 -14.00 -3.25 H2
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081
O2(g) -54.01 -57.16 -3.15 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 278.39 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.06e-02 liters/mole
P * Vm / RT: 0.53082 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.763e+02 0.338 1.867e+01 1.963e+01 9.627e-01
H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.374e+00 1.371e+00
----------------------------Description of solution----------------------------
pH = 3.036 Charge balance
pe = 2.093 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 481
Density (g/cm³) = 1.01120
Volume (L) = 1.04594
Viscosity (mPa s) = 0.55265
Activity of water = 0.978
Ionic strength (mol/kgw) = 9.522e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.374e+00
Temperature (°C) = 50.00
Pressure (atm) = 278.39
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 86
Total H = 1.107160e+02
Total O = 5.809945e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.522e-04 9.202e-04 -3.021 -3.036 -0.015 0.00
OH- 7.597e-11 7.328e-11 -10.119 -10.135 -0.016 -4.08
H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02
C(-4) 1.157e-20
CH4 1.157e-20 1.158e-20 -19.936 -19.936 0.000 37.48
C(4) 1.374e+00
CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37
(CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73
HCO3- 9.522e-04 9.191e-04 -3.021 -3.037 -0.015 26.08
CO3-2 1.017e-10 8.828e-11 -9.993 -10.054 -0.062 -0.51
H(0) 4.614e-14
H2 2.307e-14 2.308e-14 -13.637 -13.637 0.000 28.46
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.919 -57.919 0.000 31.34
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 278 atm)
CH4(g) -16.81 -19.94 -3.13 CH4
CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338
H2(g) -10.37 -13.64 -3.27 H2
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069
O2(g) -54.75 -57.92 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-14 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 328.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.82e-02 liters/mole
P * Vm / RT: 0.59639 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.51 3.256e+02 0.315 1.963e+01 2.059e+01 9.591e-01
H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.416e+00 1.412e+00
----------------------------Description of solution----------------------------
pH = 3.020 Charge balance
pe = 1.050 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 499
Density (g/cm³) = 1.01357
Volume (L) = 1.04507
Viscosity (mPa s) = 0.55377
Activity of water = 0.977
Ionic strength (mol/kgw) = 9.895e-04
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.416e+00
Temperature (°C) = 50.00
Pressure (atm) = 328.12
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 39 (542 overall)
Total H = 1.106934e+02
Total O = 5.816997e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.895e-04 9.557e-04 -3.005 -3.020 -0.015 0.00
OH- 7.624e-11 7.349e-11 -10.118 -10.134 -0.016 -4.12
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98
C(-4) 3.320e-12
CH4 3.320e-12 3.321e-12 -11.479 -11.479 0.000 37.50
C(4) 1.416e+00
CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32
(CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63
HCO3- 9.895e-04 9.545e-04 -3.005 -3.020 -0.016 26.15
CO3-2 1.067e-10 9.238e-11 -9.972 -10.034 -0.063 -0.08
H(0) 5.756e-12
H2 2.878e-12 2.879e-12 -11.541 -11.541 0.000 28.45
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.154 -62.154 0.000 31.25
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 328 atm)
CH4(g) -8.32 -11.48 -3.16 CH4
CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315
H2(g) -8.25 -11.54 -3.29 H2
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059
O2(g) -58.96 -62.15 -3.20 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 389.62 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.61e-02 liters/mole
P * Vm / RT: 0.67665 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.59 3.866e+02 0.296 2.059e+01 2.154e+01 9.555e-01
H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.461e+00 1.456e+00
----------------------------Description of solution----------------------------
pH = 3.001 Charge balance
pe = 1.065 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 520
Density (g/cm³) = 1.01643
Volume (L) = 1.04387
Viscosity (mPa s) = 0.55518
Activity of water = 0.976
Ionic strength (mol/kgw) = 1.035e-03
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.461e+00
Temperature (°C) = 50.00
Pressure (atm) = 389.62
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.106719e+02
Total O = 5.824829e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.035e-03 9.987e-04 -2.985 -3.001 -0.015 0.00
OH- 7.679e-11 7.398e-11 -10.115 -10.131 -0.016 -4.17
H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94
C(-4) 3.353e-12
CH4 3.353e-12 3.354e-12 -11.475 -11.474 0.000 37.52
C(4) 1.461e+00
CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26
(CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51
HCO3- 1.035e-03 9.974e-04 -2.985 -3.001 -0.016 26.25
CO3-2 1.130e-10 9.757e-11 -9.947 -10.011 -0.064 0.44
H(0) 5.483e-12
H2 2.741e-12 2.742e-12 -11.562 -11.562 0.000 28.42
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.165 -62.165 0.000 31.14
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 390 atm)
CH4(g) -8.28 -11.47 -3.20 CH4
CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296
H2(g) -8.24 -11.56 -3.32 H2
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050
O2(g) -58.94 -62.16 -3.23 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 465.50 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.41e-02 liters/mole
P * Vm / RT: 0.77414 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.66 4.618e+02 0.282 2.154e+01 2.250e+01 9.520e-01
H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.509e+00 1.504e+00
----------------------------Description of solution----------------------------
pH = 2.978 Charge balance
pe = 1.082 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 546
Density (g/cm³) = 1.01986
Volume (L) = 1.04226
Viscosity (mPa s) = 0.55696
Activity of water = 0.976
Ionic strength (mol/kgw) = 1.090e-03
Mass of water (kg) = 9.967e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.509e+00
Temperature (°C) = 50.00
Pressure (atm) = 465.50
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.106523e+02
Total O = 5.833443e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.090e-03 1.051e-03 -2.963 -2.978 -0.016 0.00
OH- 7.774e-11 7.483e-11 -10.109 -10.126 -0.017 -4.22
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88
C(-4) 3.393e-12
CH4 3.393e-12 3.394e-12 -11.469 -11.469 0.000 37.55
C(4) 1.509e+00
CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18
(CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37
HCO3- 1.090e-03 1.050e-03 -2.963 -2.979 -0.016 26.36
CO3-2 1.210e-10 1.041e-10 -9.917 -9.982 -0.065 1.04
H(0) 5.171e-12
H2 2.586e-12 2.586e-12 -11.587 -11.587 0.000 28.39
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.179 -62.179 0.000 31.01
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 466 atm)
CH4(g) -8.22 -11.47 -3.25 CH4
CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282
H2(g) -8.23 -11.59 -3.35 H2
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044
O2(g) -58.91 -62.18 -3.27 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 559.08 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.23e-02 liters/mole
P * Vm / RT: 0.89211 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01
H2O(g) 0.65 4.462e+00 0.039 1.801e-01 1.886e-01 8.574e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.561e+00 1.555e+00
----------------------------Description of solution----------------------------
pH = 2.953 Charge balance
pe = 1.102 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 578
Density (g/cm³) = 1.02396
Volume (L) = 1.04013
Viscosity (mPa s) = 0.55922
Activity of water = 0.975
Ionic strength (mol/kgw) = 1.157e-03
Mass of water (kg) = 9.966e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.561e+00
Temperature (°C) = 50.00
Pressure (atm) = 559.08
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.106352e+02
Total O = 5.842815e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.157e-03 1.115e-03 -2.937 -2.953 -0.016 0.00
OH- 7.922e-11 7.618e-11 -10.101 -10.118 -0.017 -4.28
H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82
C(-4) 3.438e-12
CH4 3.438e-12 3.439e-12 -11.464 -11.464 0.000 37.58
C(4) 1.561e+00
CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10
(CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20
HCO3- 1.157e-03 1.113e-03 -2.937 -2.953 -0.017 26.49
CO3-2 1.311e-10 1.125e-10 -9.882 -9.949 -0.067 1.76
H(0) 4.818e-12
H2 2.409e-12 2.410e-12 -11.618 -11.618 0.000 28.36
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.197 -62.197 0.000 30.85
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 559 atm)
CH4(g) -8.16 -11.46 -3.30 CH4
CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274
H2(g) -8.22 -11.62 -3.40 H2
H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039
O2(g) -58.88 -62.20 -3.31 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 674.65 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.07e-02 liters/mole
P * Vm / RT: 1.03479 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.83 6.693e+02 0.272 2.344e+01 2.439e+01 9.462e-01
H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.615e+00 1.609e+00
----------------------------Description of solution----------------------------
pH = 2.923 Charge balance
pe = 1.124 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 616
Density (g/cm³) = 1.02885
Volume (L) = 1.03737
Viscosity (mPa s) = 0.56211
Activity of water = 0.974
Ionic strength (mol/kgw) = 1.240e-03
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.615e+00
Temperature (°C) = 50.00
Pressure (atm) = 674.65
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.106213e+02
Total O = 5.852889e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.240e-03 1.194e-03 -2.907 -2.923 -0.016 0.00
OH- 8.146e-11 7.825e-11 -10.089 -10.107 -0.017 -4.35
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74
C(-4) 3.488e-12
CH4 3.488e-12 3.489e-12 -11.457 -11.457 0.000 37.61
C(4) 1.615e+00
CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00
(CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99
HCO3- 1.240e-03 1.192e-03 -2.907 -2.924 -0.017 26.65
CO3-2 1.441e-10 1.231e-10 -9.841 -9.910 -0.068 2.59
H(0) 4.421e-12
H2 2.211e-12 2.211e-12 -11.655 -11.655 0.000 28.33
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.221 -62.220 0.000 30.67
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 675 atm)
CH4(g) -8.08 -11.46 -3.37 CH4
CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272
H2(g) -8.21 -11.66 -3.45 H2
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035
O2(g) -58.85 -62.22 -3.37 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 817.85 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.92e-02 liters/mole
P * Vm / RT: 1.20781 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.442e-01
H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.671e+00 1.665e+00
----------------------------Description of solution----------------------------
pH = 2.888 Charge balance
pe = 1.148 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 663
Density (g/cm³) = 1.03469
Volume (L) = 1.03380
Viscosity (mPa s) = 0.56583
Activity of water = 0.973
Ionic strength (mol/kgw) = 1.344e-03
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.671e+00
Temperature (°C) = 50.00
Pressure (atm) = 817.85
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.106117e+02
Total O = 5.863558e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.344e-03 1.293e-03 -2.872 -2.888 -0.017 0.00
OH- 8.475e-11 8.130e-11 -10.072 -10.090 -0.018 -4.42
H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64
C(-4) 3.540e-12
CH4 3.540e-12 3.541e-12 -11.451 -11.451 0.000 37.65
C(4) 1.671e+00
CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88
(CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76
HCO3- 1.344e-03 1.291e-03 -2.872 -2.889 -0.018 26.83
CO3-2 1.610e-10 1.368e-10 -9.793 -9.864 -0.071 3.56
H(0) 3.980e-12
H2 1.990e-12 1.991e-12 -11.701 -11.701 0.000 28.28
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.250 -62.250 0.000 30.47
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 818 atm)
CH4(g) -7.99 -11.45 -3.46 CH4
CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278
H2(g) -8.19 -11.70 -3.51 H2
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032
O2(g) -58.81 -62.25 -3.44 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION_TEMPERATURE 3
75
USER_GRAPH 2
-headings 75C
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.50e+01 liters/mole
P * Vm / RT: 0.99605 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00
H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 6.344 Charge balance
pe = 7.913 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 0
Density (g/cm³) = 0.97481
Volume (L) = 1.02560
Viscosity (mPa s) = 0.37740
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.534e-07
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.217e-09
Temperature (°C) = 75.00
Pressure (atm) = 0.38
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13
Iterations = 18
Total H = 1.109858e+02
Total O = 5.549289e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48
H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48
H(0) 2.829e-32
H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58
O(0) 2.745e-15
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 0 atm)
H2(g) -28.72 -31.85 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996
O2(g) -11.76 -14.86 -3.10 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 20.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.30e+00 liters/mole
P * Vm / RT: 0.92840 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.30 1.989e+01 0.933 0.000e+00 7.501e-01 7.501e-01
H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.500e-01 2.499e-01
----------------------------Description of solution----------------------------
pH = 3.465 Charge balance
pe = 10.794 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 217
Density (g/cm³) = 0.97762
Volume (L) = 1.03384
Viscosity (mPa s) = 0.37807
Activity of water = 0.996
Ionic strength (mol/kgw) = 3.505e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 2.500e-01
Temperature (°C) = 75.00
Pressure (atm) = 20.33
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.109796e+02
Total O = 5.598962e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.505e-04 3.425e-04 -3.455 -3.465 -0.010 0.00
OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53
H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -96.500 -96.500 0.000 39.08
C(4) 2.500e-01
CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04
(CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08
HCO3- 3.505e-04 3.424e-04 -3.455 -3.466 -0.010 25.37
CO3-2 8.397e-11 7.644e-11 -10.076 -10.117 -0.041 -4.45
H(0) 2.746e-32
H2 1.373e-32 1.373e-32 -31.862 -31.862 0.000 28.57
O(0) 2.786e-15
O2 1.393e-15 1.393e-15 -14.856 -14.856 0.000 32.93
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 20 atm)
CH4(g) -93.48 -96.50 -3.02 CH4
CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933
H2(g) -28.72 -31.86 -3.14 H2
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874
O2(g) -11.75 -14.86 -3.11 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 38.71 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.37e-01 liters/mole
P * Vm / RT: 0.86253 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.58 3.821e+01 0.875 7.501e-01 1.551e+00 8.005e-01
H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.496e-01 4.494e-01
----------------------------Description of solution----------------------------
pH = 3.339 Charge balance
pe = 11.044 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 290
Density (g/cm³) = 0.97995
Volume (L) = 1.04028
Viscosity (mPa s) = 0.37860
Activity of water = 0.993
Ionic strength (mol/kgw) = 4.703e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 4.496e-01
Temperature (°C) = 75.00
Pressure (atm) = 38.71
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.109719e+02
Total O = 5.638485e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00
OH- 4.713e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59
H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.254 -97.254 0.000 39.07
C(4) 4.496e-01
CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01
(CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01
HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.42
CO3-2 8.679e-11 7.788e-11 -10.062 -10.109 -0.047 -4.22
H(0) 1.524e-32
H2 7.619e-33 7.619e-33 -32.118 -32.118 0.000 28.56
O(0) 8.689e-15
O2 4.345e-15 4.345e-15 -14.362 -14.362 0.000 32.88
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 39 atm)
CH4(g) -94.22 -97.25 -3.04 CH4
CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875
H2(g) -28.97 -32.12 -3.15 H2
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769
O2(g) -11.25 -14.36 -3.12 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 55.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.13e-01 liters/mole
P * Vm / RT: 0.80090 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.74 5.481e+01 0.825 1.551e+00 2.395e+00 8.448e-01
H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.050e-01 6.047e-01
----------------------------Description of solution----------------------------
pH = 3.275 Charge balance
pe = 11.156 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 337
Density (g/cm³) = 0.98185
Volume (L) = 1.04514
Viscosity (mPa s) = 0.37908
Activity of water = 0.990
Ionic strength (mol/kgw) = 5.461e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 6.050e-01
Temperature (°C) = 75.00
Pressure (atm) = 55.38
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.109626e+02
Total O = 5.669067e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00
OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64
H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.526 -97.525 0.000 39.07
C(4) 6.050e-01
CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98
(CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95
HCO3- 5.461e-04 5.305e-04 -3.263 -3.275 -0.013 25.47
CO3-2 8.897e-11 7.921e-11 -10.051 -10.101 -0.050 -4.01
H(0) 1.200e-32
H2 6.002e-33 6.003e-33 -32.222 -32.222 0.000 28.55
O(0) 1.351e-14
O2 6.753e-15 6.754e-15 -14.171 -14.170 0.000 32.83
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 55 atm)
CH4(g) -94.48 -97.53 -3.05 CH4
CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825
H2(g) -29.07 -32.22 -3.16 H2
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679
O2(g) -11.05 -14.17 -3.13 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 70.32 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.02e-01 liters/mole
P * Vm / RT: 0.74429 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.84 6.967e+01 0.782 2.395e+00 3.277e+00 8.813e-01
H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.238e-01 7.234e-01
----------------------------Description of solution----------------------------
pH = 3.236 Charge balance
pe = 11.195 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 369
Density (g/cm³) = 0.98339
Volume (L) = 1.04871
Viscosity (mPa s) = 0.37950
Activity of water = 0.988
Ionic strength (mol/kgw) = 5.986e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.238e-01
Temperature (°C) = 75.00
Pressure (atm) = 70.32
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.109513e+02
Total O = 5.692251e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00
OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69
H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.456 -97.456 0.000 39.07
C(4) 7.238e-01
CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95
(CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90
HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.51
CO3-2 9.078e-11 8.041e-11 -10.042 -10.095 -0.053 -3.83
H(0) 1.185e-32
H2 5.925e-33 5.926e-33 -32.227 -32.227 0.000 28.54
O(0) 1.343e-14
O2 6.714e-15 6.715e-15 -14.173 -14.173 0.000 32.79
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 70 atm)
CH4(g) -94.40 -97.46 -3.05 CH4
CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782
H2(g) -29.06 -32.23 -3.16 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601
O2(g) -11.04 -14.17 -3.13 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 83.65 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.37e-01 liters/mole
P * Vm / RT: 0.69321 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.92 8.291e+01 0.746 3.277e+00 4.186e+00 9.098e-01
H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.142e-01 8.136e-01
----------------------------Description of solution----------------------------
pH = 3.209 Charge balance
pe = 11.161 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 392
Density (g/cm³) = 0.98464
Volume (L) = 1.05128
Viscosity (mPa s) = 0.37987
Activity of water = 0.987
Ionic strength (mol/kgw) = 6.365e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 8.142e-01
Temperature (°C) = 75.00
Pressure (atm) = 83.65
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.109381e+02
Total O = 5.709630e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.365e-04 6.175e-04 -3.196 -3.209 -0.013 0.00
OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73
H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -96.935 -96.935 0.000 39.07
C(4) 8.142e-01
CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92
(CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85
HCO3- 6.365e-04 6.169e-04 -3.196 -3.210 -0.014 25.54
CO3-2 9.231e-11 8.148e-11 -10.035 -10.089 -0.054 -3.68
H(0) 1.543e-32
H2 7.713e-33 7.715e-33 -32.113 -32.113 0.000 28.54
O(0) 7.708e-15
O2 3.854e-15 3.855e-15 -14.414 -14.414 0.000 32.75
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 84 atm)
CH4(g) -93.87 -96.93 -3.06 CH4
CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746
H2(g) -28.94 -32.11 -3.17 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534
O2(g) -11.27 -14.41 -3.14 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 95.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.94e-01 liters/mole
P * Vm / RT: 0.64796 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.473e+01 0.714 4.186e+00 5.117e+00 9.311e-01
H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.833e-01 8.825e-01
----------------------------Description of solution----------------------------
pH = 3.191 Charge balance
pe = 11.265 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 409
Density (g/cm³) = 0.98568
Volume (L) = 1.05312
Viscosity (mPa s) = 0.38019
Activity of water = 0.986
Ionic strength (mol/kgw) = 6.648e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 8.833e-01
Temperature (°C) = 75.00
Pressure (atm) = 95.56
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.109227e+02
Total O = 5.722642e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.648e-04 6.446e-04 -3.177 -3.191 -0.013 0.00
OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77
H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.585 -97.585 0.000 39.06
C(4) 8.833e-01
CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90
(CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80
HCO3- 6.648e-04 6.440e-04 -3.177 -3.191 -0.014 25.57
CO3-2 9.364e-11 8.245e-11 -10.029 -10.084 -0.055 -3.54
H(0) 1.032e-32
H2 5.162e-33 5.163e-33 -32.287 -32.287 0.000 28.53
O(0) 1.680e-14
O2 8.400e-15 8.401e-15 -14.076 -14.076 0.000 32.72
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 96 atm)
CH4(g) -94.52 -97.59 -3.07 CH4
CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714
H2(g) -29.11 -32.29 -3.17 H2
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476
O2(g) -10.93 -14.08 -3.15 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 106.37 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.63e-01 liters/mole
P * Vm / RT: 0.60864 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.02 1.054e+02 0.687 5.117e+00 6.064e+00 9.464e-01
H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.370e-01 9.361e-01
----------------------------Description of solution----------------------------
pH = 3.177 Charge balance
pe = 11.228 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 422
Density (g/cm³) = 0.98654
Volume (L) = 1.05442
Viscosity (mPa s) = 0.38049
Activity of water = 0.985
Ionic strength (mol/kgw) = 6.868e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 9.370e-01
Temperature (°C) = 75.00
Pressure (atm) = 106.37
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.109050e+02
Total O = 5.732475e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.868e-04 6.656e-04 -3.163 -3.177 -0.014 0.00
OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81
H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.164 -97.164 0.000 39.06
C(4) 9.370e-01
CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88
(CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77
HCO3- 6.868e-04 6.650e-04 -3.163 -3.177 -0.014 25.60
CO3-2 9.483e-11 8.333e-11 -10.023 -10.079 -0.056 -3.41
H(0) 1.288e-32
H2 6.442e-33 6.443e-33 -32.191 -32.191 0.000 28.53
O(0) 1.056e-14
O2 5.278e-15 5.279e-15 -14.278 -14.277 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 106 atm)
CH4(g) -94.09 -97.16 -3.08 CH4
CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687
H2(g) -29.01 -32.19 -3.18 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426
O2(g) -11.13 -14.28 -3.15 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 116.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.41e-01 liters/mole
P * Vm / RT: 0.57523 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.154e+02 0.662 6.064e+00 7.021e+00 9.571e-01
H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.802e-01 9.790e-01
----------------------------Description of solution----------------------------
pH = 3.166 Charge balance
pe = 11.077 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 432
Density (g/cm³) = 0.98730
Volume (L) = 1.05534
Viscosity (mPa s) = 0.38077
Activity of water = 0.984
Ionic strength (mol/kgw) = 7.046e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 9.802e-01
Temperature (°C) = 75.00
Pressure (atm) = 116.43
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.108851e+02
Total O = 5.740062e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.046e-04 6.826e-04 -3.152 -3.166 -0.014 0.00
OH- 3.360e-10 3.250e-10 -9.474 -9.488 -0.014 -4.84
H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -95.851 -95.851 0.000 39.06
C(4) 9.802e-01
CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87
(CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73
HCO3- 7.046e-04 6.820e-04 -3.152 -3.166 -0.014 25.62
CO3-2 9.591e-11 8.415e-11 -10.018 -10.075 -0.057 -3.30
H(0) 2.697e-32
H2 1.348e-32 1.349e-32 -31.870 -31.870 0.000 28.52
O(0) 2.362e-15
O2 1.181e-15 1.181e-15 -14.928 -14.928 0.000 32.67
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 116 atm)
CH4(g) -92.77 -95.85 -3.08 CH4
CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662
H2(g) -28.69 -31.87 -3.18 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383
O2(g) -11.77 -14.93 -3.16 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 126.11 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.24e-01 liters/mole
P * Vm / RT: 0.54768 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.10 1.249e+02 0.640 7.021e+00 7.985e+00 9.642e-01
H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.016e+00 1.015e+00
----------------------------Description of solution----------------------------
pH = 3.157 Charge balance
pe = 11.159 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 441
Density (g/cm³) = 0.98799
Volume (L) = 1.05600
Viscosity (mPa s) = 0.38103
Activity of water = 0.984
Ionic strength (mol/kgw) = 7.198e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.016e+00
Temperature (°C) = 75.00
Pressure (atm) = 126.11
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108629e+02
Total O = 5.746111e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.198e-04 6.971e-04 -3.143 -3.157 -0.014 0.00
OH- 3.316e-10 3.206e-10 -9.479 -9.494 -0.015 -4.87
H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -96.431 -96.431 0.000 39.06
C(4) 1.016e+00
CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85
(CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70
HCO3- 7.198e-04 6.965e-04 -3.143 -3.157 -0.014 25.64
CO3-2 9.693e-11 8.495e-11 -10.014 -10.071 -0.057 -3.19
H(0) 1.903e-32
H2 9.513e-33 9.515e-33 -32.022 -32.022 0.000 28.52
O(0) 4.655e-15
O2 2.328e-15 2.328e-15 -14.633 -14.633 0.000 32.64
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 126 atm)
CH4(g) -93.34 -96.43 -3.09 CH4
CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640
H2(g) -28.83 -32.02 -3.19 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344
O2(g) -11.47 -14.63 -3.16 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 135.84 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.11e-01 liters/mole
P * Vm / RT: 0.52593 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.13 1.345e+02 0.618 7.985e+00 8.954e+00 9.687e-01
H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.048e+00 1.046e+00
----------------------------Description of solution----------------------------
pH = 3.149 Charge balance
pe = 11.245 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 449
Density (g/cm³) = 0.98864
Volume (L) = 1.05647
Viscosity (mPa s) = 0.38130
Activity of water = 0.983
Ionic strength (mol/kgw) = 7.335e-04
Mass of water (kg) = 9.984e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.048e+00
Temperature (°C) = 75.00
Pressure (atm) = 135.84
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108384e+02
Total O = 5.751152e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.335e-04 7.102e-04 -3.135 -3.149 -0.014 0.00
OH- 3.280e-10 3.171e-10 -9.484 -9.499 -0.015 -4.90
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.045 -97.045 0.000 39.06
C(4) 1.048e+00
CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83
(CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66
HCO3- 7.335e-04 7.095e-04 -3.135 -3.149 -0.014 25.67
CO3-2 9.796e-11 8.575e-11 -10.009 -10.067 -0.058 -3.08
H(0) 1.318e-32
H2 6.592e-33 6.593e-33 -32.181 -32.181 0.000 28.51
O(0) 9.514e-15
O2 4.757e-15 4.758e-15 -14.323 -14.323 0.000 32.62
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 136 atm)
CH4(g) -93.95 -97.04 -3.09 CH4
CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618
H2(g) -28.99 -32.18 -3.19 H2
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310
O2(g) -11.16 -14.32 -3.16 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 146.06 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.97e-02 liters/mole
P * Vm / RT: 0.50996 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.16 1.446e+02 0.598 8.954e+00 9.925e+00 9.712e-01
H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.077e+00 1.075e+00
----------------------------Description of solution----------------------------
pH = 3.141 Charge balance
pe = 2.150 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 457
Density (g/cm³) = 0.98930
Volume (L) = 1.05681
Viscosity (mPa s) = 0.38157
Activity of water = 0.983
Ionic strength (mol/kgw) = 7.465e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.077e+00
Temperature (°C) = 75.00
Pressure (atm) = 146.06
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.108116e+02
Total O = 5.755578e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.465e-04 7.226e-04 -3.127 -3.141 -0.014 0.00
OH- 3.251e-10 3.142e-10 -9.488 -9.503 -0.015 -4.94
H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36
C(-4) 6.055e-25
CH4 6.055e-25 6.057e-25 -24.218 -24.218 0.000 39.05
C(4) 1.077e+00
CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81
(CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63
HCO3- 7.465e-04 7.219e-04 -3.127 -3.142 -0.015 25.69
CO3-2 9.903e-11 8.660e-11 -10.004 -10.063 -0.058 -2.97
H(0) 2.095e-14
H2 1.047e-14 1.048e-14 -13.980 -13.980 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.733 -50.733 0.000 32.59
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 146 atm)
CH4(g) -21.12 -24.22 -3.10 CH4
CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598
H2(g) -10.78 -13.98 -3.20 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278
O2(g) -47.56 -50.73 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 157.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.08e-02 liters/mole
P * Vm / RT: 0.49981 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.19 1.556e+02 0.577 9.925e+00 1.090e+01 9.722e-01
H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.105e+00 1.103e+00
----------------------------Description of solution----------------------------
pH = 3.134 Charge balance
pe = 2.173 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 465
Density (g/cm³) = 0.98999
Volume (L) = 1.05704
Viscosity (mPa s) = 0.38188
Activity of water = 0.982
Ionic strength (mol/kgw) = 7.595e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.105e+00
Temperature (°C) = 75.00
Pressure (atm) = 157.24
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.107827e+02
Total O = 5.759684e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.595e-04 7.350e-04 -3.119 -3.134 -0.014 0.00
OH- 3.225e-10 3.116e-10 -9.491 -9.506 -0.015 -4.97
H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35
C(-4) 4.549e-25
CH4 4.549e-25 4.549e-25 -24.342 -24.342 0.000 39.05
C(4) 1.105e+00
CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79
(CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59
HCO3- 7.595e-04 7.342e-04 -3.119 -3.134 -0.015 25.72
CO3-2 1.002e-10 8.752e-11 -9.999 -10.058 -0.059 -2.84
H(0) 1.924e-14
H2 9.621e-15 9.623e-15 -14.017 -14.017 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.669 -50.669 0.000 32.56
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 157 atm)
CH4(g) -21.24 -24.34 -3.11 CH4
CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577
H2(g) -10.82 -14.02 -3.20 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250
O2(g) -47.49 -50.67 -3.18 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 169.89 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.33e-02 liters/mole
P * Vm / RT: 0.49557 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.23 1.680e+02 0.555 1.090e+01 1.187e+01 9.722e-01
H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.133e+00 1.131e+00
----------------------------Description of solution----------------------------
pH = 3.126 Charge balance
pe = 2.127 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 472
Density (g/cm³) = 0.99075
Volume (L) = 1.05719
Viscosity (mPa s) = 0.38222
Activity of water = 0.982
Ionic strength (mol/kgw) = 7.730e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.133e+00
Temperature (°C) = 75.00
Pressure (atm) = 169.89
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.107517e+02
Total O = 5.763696e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.730e-04 7.479e-04 -3.112 -3.126 -0.014 0.00
OH- 3.202e-10 3.093e-10 -9.495 -9.510 -0.015 -5.01
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34
C(-4) 1.231e-24
CH4 1.231e-24 1.231e-24 -23.910 -23.910 0.000 39.05
C(4) 1.133e+00
CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77
(CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54
HCO3- 7.730e-04 7.471e-04 -3.112 -3.127 -0.015 25.75
CO3-2 1.015e-10 8.858e-11 -9.994 -10.053 -0.059 -2.70
H(0) 2.433e-14
H2 1.217e-14 1.217e-14 -13.915 -13.915 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.883 -50.883 0.000 32.53
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 170 atm)
CH4(g) -20.80 -23.91 -3.11 CH4
CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555
H2(g) -10.71 -13.91 -3.21 H2
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224
O2(g) -47.70 -50.88 -3.18 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 184.57 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.70e-02 liters/mole
P * Vm / RT: 0.49743 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.26 1.825e+02 0.533 1.187e+01 1.284e+01 9.714e-01
H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.162e+00 1.159e+00
----------------------------Description of solution----------------------------
pH = 3.118 Charge balance
pe = 2.109 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 481
Density (g/cm³) = 0.99159
Volume (L) = 1.05726
Viscosity (mPa s) = 0.38262
Activity of water = 0.981
Ionic strength (mol/kgw) = 7.876e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.162e+00
Temperature (°C) = 75.00
Pressure (atm) = 184.57
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.107190e+02
Total O = 5.767786e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.876e-04 7.619e-04 -3.104 -3.118 -0.014 0.00
OH- 3.182e-10 3.072e-10 -9.497 -9.513 -0.015 -5.05
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33
C(-4) 1.999e-24
CH4 1.999e-24 1.999e-24 -23.699 -23.699 0.000 39.05
C(4) 1.162e+00
CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75
(CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49
HCO3- 7.876e-04 7.611e-04 -3.104 -3.119 -0.015 25.78
CO3-2 1.030e-10 8.981e-11 -9.987 -10.047 -0.060 -2.54
H(0) 2.704e-14
H2 1.352e-14 1.352e-14 -13.869 -13.869 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.987 -50.987 0.000 32.49
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 185 atm)
CH4(g) -20.58 -23.70 -3.12 CH4
CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533
H2(g) -10.66 -13.87 -3.21 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200
O2(g) -47.80 -50.99 -3.19 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 201.89 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.16e-02 liters/mole
P * Vm / RT: 0.50567 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.30 1.995e+02 0.510 1.284e+01 1.381e+01 9.699e-01
H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.193e+00 1.189e+00
----------------------------Description of solution----------------------------
pH = 3.109 Charge balance
pe = 2.165 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 490
Density (g/cm³) = 0.99256
Volume (L) = 1.05726
Viscosity (mPa s) = 0.38309
Activity of water = 0.981
Ionic strength (mol/kgw) = 8.038e-04
Mass of water (kg) = 9.970e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.193e+00
Temperature (°C) = 75.00
Pressure (atm) = 201.89
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.106846e+02
Total O = 5.772096e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.038e-04 7.773e-04 -3.095 -3.109 -0.015 0.00
OH- 3.163e-10 3.054e-10 -9.500 -9.515 -0.015 -5.11
H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32
C(-4) 8.347e-25
CH4 8.347e-25 8.349e-25 -24.078 -24.078 0.000 39.04
C(4) 1.193e+00
CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72
(CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43
HCO3- 8.038e-04 7.764e-04 -3.095 -3.110 -0.015 25.82
CO3-2 1.048e-10 9.127e-11 -9.980 -10.040 -0.060 -2.36
H(0) 2.137e-14
H2 1.068e-14 1.069e-14 -13.971 -13.971 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.797 -50.797 0.000 32.45
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 202 atm)
CH4(g) -20.95 -24.08 -3.13 CH4
CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510
H2(g) -10.75 -13.97 -3.22 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178
O2(g) -47.60 -50.80 -3.20 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 222.54 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.68e-02 liters/mole
P * Vm / RT: 0.52068 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.198e+02 0.487 1.381e+01 1.478e+01 9.679e-01
H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.226e+00 1.221e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 2.388 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 500
Density (g/cm³) = 0.99369
Volume (L) = 1.05716
Viscosity (mPa s) = 0.38364
Activity of water = 0.980
Ionic strength (mol/kgw) = 8.219e-04
Mass of water (kg) = 9.967e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.226e+00
Temperature (°C) = 75.00
Pressure (atm) = 222.54
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 52
Total H = 1.106489e+02
Total O = 5.776739e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.219e-04 7.945e-04 -3.085 -3.100 -0.015 0.00
OH- 3.148e-10 3.038e-10 -9.502 -9.517 -0.015 -5.17
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30
C(-4) 1.620e-26
CH4 1.620e-26 1.620e-26 -25.791 -25.790 0.000 39.04
C(4) 1.226e+00
CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68
(CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37
HCO3- 8.219e-04 7.937e-04 -3.085 -3.100 -0.015 25.87
CO3-2 1.070e-10 9.302e-11 -9.971 -10.031 -0.061 -2.14
H(0) 7.819e-15
H2 3.909e-15 3.910e-15 -14.408 -14.408 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.940 -49.940 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 223 atm)
CH4(g) -22.65 -25.79 -3.14 CH4
CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487
H2(g) -11.18 -14.41 -3.23 H2
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158
O2(g) -46.73 -49.94 -3.21 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 247.32 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.27e-02 liters/mole
P * Vm / RT: 0.54296 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.655e-01
H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.261e+00 1.256e+00
----------------------------Description of solution----------------------------
pH = 3.089 Charge balance
pe = 2.277 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 512
Density (g/cm³) = 0.99500
Volume (L) = 1.05696
Viscosity (mPa s) = 0.38431
Activity of water = 0.980
Ionic strength (mol/kgw) = 8.425e-04
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.261e+00
Temperature (°C) = 75.00
Pressure (atm) = 247.32
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 59
Total H = 1.106123e+02
Total O = 5.781815e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.425e-04 8.142e-04 -3.074 -3.089 -0.015 0.00
OH- 3.136e-10 3.025e-10 -9.504 -9.519 -0.016 -5.24
H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28
C(-4) 1.512e-25
CH4 1.512e-25 1.512e-25 -24.820 -24.820 0.000 39.03
C(4) 1.261e+00
CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64
(CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28
HCO3- 8.425e-04 8.133e-04 -3.074 -3.090 -0.015 25.93
CO3-2 1.096e-10 9.514e-11 -9.960 -10.022 -0.061 -1.88
H(0) 1.336e-14
H2 6.679e-15 6.681e-15 -14.175 -14.175 0.000 28.47
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.426 -50.426 0.000 32.34
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 247 atm)
CH4(g) -21.66 -24.82 -3.16 CH4
CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464
H2(g) -10.94 -14.18 -3.24 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140
O2(g) -47.21 -50.43 -3.22 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 277.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.91e-02 liters/mole
P * Vm / RT: 0.57315 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.736e+02 0.441 1.574e+01 1.671e+01 9.628e-01
H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.298e+00 1.293e+00
----------------------------Description of solution----------------------------
pH = 3.077 Charge balance
pe = 2.243 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 525
Density (g/cm³) = 0.99654
Volume (L) = 1.05664
Viscosity (mPa s) = 0.38512
Activity of water = 0.979
Ionic strength (mol/kgw) = 8.662e-04
Mass of water (kg) = 9.960e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.298e+00
Temperature (°C) = 75.00
Pressure (atm) = 277.14
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 67
Total H = 1.105752e+02
Total O = 5.787410e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.662e-04 8.368e-04 -3.062 -3.077 -0.015 0.00
OH- 3.129e-10 3.017e-10 -9.505 -9.520 -0.016 -5.33
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26
C(-4) 3.510e-25
CH4 3.510e-25 3.510e-25 -24.455 -24.455 0.000 39.03
C(4) 1.298e+00
CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59
(CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19
HCO3- 8.662e-04 8.358e-04 -3.062 -3.078 -0.016 25.99
CO3-2 1.127e-10 9.771e-11 -9.948 -10.010 -0.062 -1.57
H(0) 1.606e-14
H2 8.030e-15 8.032e-15 -14.095 -14.095 0.000 28.45
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.610 -50.610 0.000 32.27
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 277 atm)
CH4(g) -21.28 -24.45 -3.18 CH4
CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441
H2(g) -10.84 -14.10 -3.25 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123
O2(g) -47.38 -50.61 -3.23 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 313.08 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.59e-02 liters/mole
P * Vm / RT: 0.61208 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.49 3.089e+02 0.420 1.671e+01 1.767e+01 9.598e-01
H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.339e+00 1.333e+00
----------------------------Description of solution----------------------------
pH = 3.064 Charge balance
pe = 2.155 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 541
Density (g/cm³) = 0.99835
Volume (L) = 1.05616
Viscosity (mPa s) = 0.38609
Activity of water = 0.979
Ionic strength (mol/kgw) = 8.935e-04
Mass of water (kg) = 9.957e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.339e+00
Temperature (°C) = 75.00
Pressure (atm) = 313.08
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 75
Total H = 1.105382e+02
Total O = 5.793600e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.935e-04 8.628e-04 -3.049 -3.064 -0.015 0.00
OH- 3.128e-10 3.015e-10 -9.505 -9.521 -0.016 -5.43
H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23
C(-4) 2.221e-24
CH4 2.221e-24 2.221e-24 -23.654 -23.653 0.000 39.02
C(4) 1.339e+00
CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53
(CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07
HCO3- 8.935e-04 8.618e-04 -3.049 -3.065 -0.016 26.07
CO3-2 1.165e-10 1.008e-10 -9.934 -9.996 -0.063 -1.21
H(0) 2.471e-14
H2 1.235e-14 1.236e-14 -13.908 -13.908 0.000 28.44
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.013 -51.013 0.000 32.18
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 313 atm)
CH4(g) -20.46 -23.65 -3.20 CH4
CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420
H2(g) -10.64 -13.91 -3.27 H2
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109
O2(g) -47.76 -51.01 -3.25 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 356.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.30e-02 liters/mole
P * Vm / RT: 0.66077 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.55 3.516e+02 0.401 1.767e+01 1.862e+01 9.566e-01
H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.383e+00 1.377e+00
----------------------------Description of solution----------------------------
pH = 3.049 Charge balance
pe = 2.101 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 558
Density (g/cm³) = 1.00048
Volume (L) = 1.05549
Viscosity (mPa s) = 0.38726
Activity of water = 0.978
Ionic strength (mol/kgw) = 9.254e-04
Mass of water (kg) = 9.954e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.383e+00
Temperature (°C) = 75.00
Pressure (atm) = 356.38
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 84
Total H = 1.105018e+02
Total O = 5.800455e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.254e-04 8.931e-04 -3.034 -3.049 -0.015 0.00
OH- 3.135e-10 3.020e-10 -9.504 -9.520 -0.016 -5.54
H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20
C(-4) 7.616e-24
CH4 7.616e-24 7.618e-24 -23.118 -23.118 0.000 39.01
C(4) 1.383e+00
CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47
(CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93
HCO3- 9.254e-04 8.920e-04 -3.034 -3.050 -0.016 26.16
CO3-2 1.212e-10 1.047e-10 -9.916 -9.980 -0.064 -0.79
H(0) 3.244e-14
H2 1.622e-14 1.622e-14 -13.790 -13.790 0.000 28.42
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.285 -51.285 0.000 32.08
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 356 atm)
CH4(g) -19.89 -23.12 -3.22 CH4
CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401
H2(g) -10.50 -13.79 -3.29 H2
H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096
O2(g) -48.01 -51.28 -3.27 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 408.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.04e-02 liters/mole
P * Vm / RT: 0.72047 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.61 4.029e+02 0.385 1.862e+01 1.958e+01 9.533e-01
H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.431e+00 1.423e+00
----------------------------Description of solution----------------------------
pH = 3.032 Charge balance
pe = 2.336 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 578
Density (g/cm³) = 1.00298
Volume (L) = 1.05459
Viscosity (mPa s) = 0.38867
Activity of water = 0.977
Ionic strength (mol/kgw) = 9.626e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.431e+00
Temperature (°C) = 75.00
Pressure (atm) = 408.56
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 95
Total H = 1.104668e+02
Total O = 5.808036e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.626e-04 9.286e-04 -3.017 -3.032 -0.016 0.00
OH- 3.153e-10 3.035e-10 -9.501 -9.518 -0.016 -5.68
H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16
C(-4) 1.331e-25
CH4 1.331e-25 1.332e-25 -24.876 -24.876 0.000 39.00
C(4) 1.431e+00
CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39
(CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77
HCO3- 9.626e-04 9.274e-04 -3.017 -3.033 -0.016 26.27
CO3-2 1.269e-10 1.093e-10 -9.897 -9.961 -0.065 -0.29
H(0) 1.131e-14
H2 5.657e-15 5.659e-15 -14.247 -14.247 0.000 28.40
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.412 -50.412 0.000 31.97
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 409 atm)
CH4(g) -21.62 -24.88 -3.25 CH4
CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385
H2(g) -10.94 -14.25 -3.31 H2
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085
O2(g) -47.12 -50.41 -3.30 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 471.44 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.80e-02 liters/mole
P * Vm / RT: 0.79276 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.67 4.649e+02 0.372 1.958e+01 2.053e+01 9.500e-01
H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.481e+00 1.474e+00
----------------------------Description of solution----------------------------
pH = 3.013 Charge balance
pe = 2.768 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 602
Density (g/cm³) = 1.00591
Volume (L) = 1.05341
Viscosity (mPa s) = 0.39037
Activity of water = 0.977
Ionic strength (mol/kgw) = 1.006e-03
Mass of water (kg) = 9.948e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.481e+00
Temperature (°C) = 75.00
Pressure (atm) = 471.44
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 146 (247 overall)
Total H = 1.104339e+02
Total O = 5.816399e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.006e-03 9.702e-04 -2.997 -3.013 -0.016 0.00
OH- 3.185e-10 3.065e-10 -9.497 -9.514 -0.017 -5.84
H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11
C(-4) 6.275e-29
CH4 6.275e-29 6.276e-29 -28.202 -28.202 0.000 38.98
C(4) 1.481e+00
CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29
(CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58
HCO3- 1.006e-03 9.689e-04 -2.997 -3.014 -0.016 26.40
CO3-2 1.339e-10 1.150e-10 -9.873 -9.939 -0.066 0.29
H(0) 1.588e-15
H2 7.938e-16 7.940e-16 -15.100 -15.100 0.000 28.38
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -48.756 -48.756 0.000 31.83
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 471 atm)
CH4(g) -24.91 -28.20 -3.29 CH4
CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372
H2(g) -11.76 -15.10 -3.34 H2
H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076
O2(g) -45.43 -48.76 -3.33 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 547.25 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.59e-02 liters/mole
P * Vm / RT: 0.87960 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.73 5.396e+02 0.364 2.053e+01 2.147e+01 9.466e-01
H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.535e+00 1.527e+00
----------------------------Description of solution----------------------------
pH = 2.992 Charge balance
pe = 12.662 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 630
Density (g/cm³) = 1.00936
Volume (L) = 1.05188
Viscosity (mPa s) = 0.39243
Activity of water = 0.976
Ionic strength (mol/kgw) = 1.058e-03
Mass of water (kg) = 9.945e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.535e+00
Temperature (°C) = 75.00
Pressure (atm) = 547.25
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 101 (202 overall)
Total H = 1.104039e+02
Total O = 5.825587e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.058e-03 1.019e-03 -2.975 -2.992 -0.016 0.00
OH- 3.238e-10 3.113e-10 -9.490 -9.507 -0.017 -6.01
H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.213 -107.213 0.000 38.96
C(4) 1.535e+00
CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18
(CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36
HCO3- 1.058e-03 1.018e-03 -2.975 -2.992 -0.017 26.54
CO3-2 1.425e-10 1.221e-10 -9.846 -9.913 -0.067 0.96
H(0) 2.649e-35
H2 1.325e-35 1.325e-35 -34.878 -34.878 0.000 28.36
O(0) 1.096e-09
O2 5.480e-10 5.482e-10 -9.261 -9.261 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 547 atm)
CH4(g) -103.88 -107.21 -3.34 CH4
CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364
H2(g) -31.51 -34.88 -3.37 H2
H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068
O2(g) -5.90 -9.26 -3.36 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 638.75 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.40e-02 liters/mole
P * Vm / RT: 0.98348 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.80 6.298e+02 0.360 2.147e+01 2.242e+01 9.433e-01
H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.593e+00 1.584e+00
----------------------------Description of solution----------------------------
pH = 2.967 Charge balance
pe = 12.685 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 662
Density (g/cm³) = 1.01339
Volume (L) = 1.04992
Viscosity (mPa s) = 0.39492
Activity of water = 0.975
Ionic strength (mol/kgw) = 1.120e-03
Mass of water (kg) = 9.943e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.593e+00
Temperature (°C) = 75.00
Pressure (atm) = 638.75
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.103780e+02
Total O = 5.835631e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.120e-03 1.078e-03 -2.951 -2.967 -0.017 0.00
OH- 3.317e-10 3.186e-10 -9.479 -9.497 -0.018 -6.22
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.241 -107.241 0.000 38.94
C(4) 1.593e+00
CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05
(CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11
HCO3- 1.120e-03 1.076e-03 -2.951 -2.968 -0.017 26.72
CO3-2 1.531e-10 1.307e-10 -9.815 -9.884 -0.069 1.73
H(0) 2.437e-35
H2 1.218e-35 1.219e-35 -34.914 -34.914 0.000 28.33
O(0) 1.096e-09
O2 5.482e-10 5.483e-10 -9.261 -9.261 0.000 31.50
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 639 atm)
CH4(g) -103.85 -107.24 -3.39 CH4
CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360
H2(g) -31.51 -34.91 -3.41 H2
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062
O2(g) -5.86 -9.26 -3.40 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 749.41 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.22e-02 liters/mole
P * Vm / RT: 1.10755 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.87 7.390e+02 0.363 2.242e+01 2.336e+01 9.402e-01
H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.653e+00 1.643e+00
----------------------------Description of solution----------------------------
pH = 2.940 Charge balance
pe = 12.710 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 700
Density (g/cm³) = 1.01812
Volume (L) = 1.04745
Viscosity (mPa s) = 0.39795
Activity of water = 0.974
Ionic strength (mol/kgw) = 1.194e-03
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.653e+00
Temperature (°C) = 75.00
Pressure (atm) = 749.41
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.103572e+02
Total O = 5.846545e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.194e-03 1.148e-03 -2.923 -2.940 -0.017 0.00
OH- 3.434e-10 3.295e-10 -9.464 -9.482 -0.018 -6.44
H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.277 -107.277 0.000 38.91
C(4) 1.653e+00
CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91
(CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82
HCO3- 1.194e-03 1.147e-03 -2.923 -2.941 -0.018 26.91
CO3-2 1.663e-10 1.414e-10 -9.779 -9.849 -0.070 2.61
H(0) 2.204e-35
H2 1.102e-35 1.102e-35 -34.958 -34.958 0.000 28.29
O(0) 1.097e-09
O2 5.483e-10 5.484e-10 -9.261 -9.261 0.000 31.30
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 749 atm)
CH4(g) -103.82 -107.28 -3.46 CH4
CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363
H2(g) -31.50 -34.96 -3.45 H2
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057
O2(g) -5.81 -9.26 -3.45 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 883.67 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.06e-02 liters/mole
P * Vm / RT: 1.25587 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.94 8.716e+02 0.375 2.336e+01 2.429e+01 9.375e-01
H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.716e+00 1.706e+00
----------------------------Description of solution----------------------------
pH = 2.909 Charge balance
pe = 12.739 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 746
Density (g/cm³) = 1.02365
Volume (L) = 1.04435
Viscosity (mPa s) = 0.40166
Activity of water = 0.973
Ionic strength (mol/kgw) = 1.284e-03
Mass of water (kg) = 9.939e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.716e+00
Temperature (°C) = 75.00
Pressure (atm) = 883.67
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.103426e+02
Total O = 5.858316e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.284e-03 1.234e-03 -2.891 -2.909 -0.017 0.00
OH- 3.604e-10 3.454e-10 -9.443 -9.462 -0.018 -6.70
H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.322 -107.322 0.000 38.88
C(4) 1.716e+00
CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74
(CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48
HCO3- 1.284e-03 1.232e-03 -2.891 -2.910 -0.018 27.14
CO3-2 1.828e-10 1.548e-10 -9.738 -9.810 -0.072 3.61
H(0) 1.952e-35
H2 9.759e-36 9.762e-36 -35.011 -35.010 0.000 28.26
O(0) 1.097e-09
O2 5.483e-10 5.485e-10 -9.261 -9.261 0.000 31.07
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 884 atm)
CH4(g) -103.79 -107.32 -3.53 CH4
CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.6 atm, phi 0.375
H2(g) -31.50 -35.01 -3.51 H2
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053
O2(g) -5.75 -9.26 -3.52 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1047.32 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.91e-02 liters/mole
P * Vm / RT: 1.43380 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.01 1.033e+03 0.398 2.429e+01 2.523e+01 9.354e-01
H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.781e+00 1.771e+00
----------------------------Description of solution----------------------------
pH = 2.874 Charge balance
pe = 12.772 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 801
Density (g/cm³) = 1.03011
Volume (L) = 1.04050
Viscosity (mPa s) = 0.40620
Activity of water = 0.972
Ionic strength (mol/kgw) = 1.394e-03
Mass of water (kg) = 9.939e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.781e+00
Temperature (°C) = 75.00
Pressure (atm) = 1047.32
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.103356e+02
Total O = 5.870894e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.394e-03 1.338e-03 -2.856 -2.874 -0.018 0.00
OH- 3.850e-10 3.684e-10 -9.415 -9.434 -0.019 -6.98
H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.381 -107.381 0.000 38.84
C(4) 1.781e+00
CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55
(CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10
HCO3- 1.394e-03 1.336e-03 -2.856 -2.874 -0.019 27.39
CO3-2 2.036e-10 1.715e-10 -9.691 -9.766 -0.075 4.74
H(0) 1.684e-35
H2 8.422e-36 8.424e-36 -35.075 -35.074 0.000 28.21
O(0) 1.097e-09
O2 5.484e-10 5.486e-10 -9.261 -9.261 0.000 30.82
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 1047 atm)
CH4(g) -103.75 -107.38 -3.63 CH4
CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398
H2(g) -31.49 -35.07 -3.58 H2
H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051
O2(g) -5.67 -9.26 -3.59 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION_TEMPERATURE 4
100
USER_GRAPH 2
-headings 100C
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.00 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.04e+01 liters/mole
P * Vm / RT: 0.99132 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 0.398 0.000e+00 0.000e+00 0.000e+00
H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 6.120 Charge balance
pe = 6.720 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 0
Density (g/cm³) = 0.95835
Volume (L) = 1.04285
Viscosity (mPa s) = 0.28158
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.610e-07
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.217e-09
Temperature (°C) = 100.00
Pressure (atm) = 1.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08
Iterations = 23
Total H = 1.109467e+02
Total O = 5.547337e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96
H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80
H(0) 1.629e-29
H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57
O(0) 2.746e-15
O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 1 atm)
H2(g) -25.99 -29.09 -3.10 H2
H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991
O2(g) -11.75 -14.86 -3.11 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 23.39 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.22e+00 liters/mole
P * Vm / RT: 0.93368 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.35 2.225e+01 0.939 0.000e+00 7.783e-01 7.783e-01
H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.218e-01 2.217e-01
----------------------------Description of solution----------------------------
pH = 3.544 Charge balance
pe = 9.307 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 209
Density (g/cm³) = 0.96086
Volume (L) = 1.05014
Viscosity (mPa s) = 0.28235
Activity of water = 0.996
Ionic strength (mol/kgw) = 2.920e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 2.218e-01
Temperature (°C) = 100.00
Pressure (atm) = 23.39
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109328e+02
Total O = 5.590969e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.920e-04 2.855e-04 -3.535 -3.544 -0.010 0.00
OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03
H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -87.998 -87.998 0.000 41.03
C(4) 2.218e-01
CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83
(CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65
HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 24.09
CO3-2 7.842e-11 7.157e-11 -10.106 -10.145 -0.040 -7.90
H(0) 1.512e-29
H2 7.558e-30 7.559e-30 -29.122 -29.122 0.000 28.56
O(0) 3.044e-15
O2 1.522e-15 1.522e-15 -14.818 -14.818 0.000 33.82
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 23 atm)
CH4(g) -84.98 -88.00 -3.02 CH4
CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939
H2(g) -26.01 -29.12 -3.11 H2
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877
O2(g) -11.69 -14.82 -3.13 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 44.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.08e-01 liters/mole
P * Vm / RT: 0.87719 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.63 4.285e+01 0.888 7.783e-01 1.595e+00 8.171e-01
H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.049e-01 4.046e-01
----------------------------Description of solution----------------------------
pH = 3.416 Charge balance
pe = 1.885 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 281
Density (g/cm³) = 0.96303
Volume (L) = 1.05598
Viscosity (mPa s) = 0.28297
Activity of water = 0.993
Ionic strength (mol/kgw) = 3.940e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 4.049e-01
Temperature (°C) = 100.00
Pressure (atm) = 44.15
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.109161e+02
Total O = 5.626718e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.940e-04 3.840e-04 -3.404 -3.416 -0.011 0.00
OH- 1.590e-09 1.548e-09 -8.799 -8.810 -0.012 -6.11
H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76
C(-4) 4.444e-28
CH4 4.444e-28 4.444e-28 -27.352 -27.352 0.000 41.01
C(4) 4.049e-01
CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77
(CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53
HCO3- 3.940e-04 3.838e-04 -3.404 -3.416 -0.011 24.18
CO3-2 8.124e-11 7.310e-11 -10.090 -10.136 -0.046 -7.58
H(0) 1.872e-14
H2 9.362e-15 9.363e-15 -14.029 -14.029 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.022 -45.022 0.000 33.76
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 44 atm)
CH4(g) -24.32 -27.35 -3.03 CH4
CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888
H2(g) -10.91 -14.03 -3.12 H2
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779
O2(g) -41.89 -45.02 -3.14 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 63.31 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.99e-01 liters/mole
P * Vm / RT: 0.82548 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.79 6.185e+01 0.844 1.595e+00 2.447e+00 8.514e-01
H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.538e-01 5.532e-01
----------------------------Description of solution----------------------------
pH = 3.348 Charge balance
pe = 1.949 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 328
Density (g/cm³) = 0.96489
Volume (L) = 1.06054
Viscosity (mPa s) = 0.28353
Activity of water = 0.991
Ionic strength (mol/kgw) = 4.609e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 5.538e-01
Temperature (°C) = 100.00
Pressure (atm) = 63.31
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.108965e+02
Total O = 5.655464e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.609e-04 4.483e-04 -3.336 -3.348 -0.012 0.00
OH- 1.383e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19
H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74
C(-4) 6.246e-28
CH4 6.246e-28 6.246e-28 -27.204 -27.204 0.000 40.98
C(4) 5.538e-01
CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71
(CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42
HCO3- 4.609e-04 4.480e-04 -3.336 -3.349 -0.012 24.25
CO3-2 8.350e-11 7.453e-11 -10.078 -10.128 -0.049 -7.29
H(0) 1.871e-14
H2 9.357e-15 9.358e-15 -14.029 -14.029 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.038 -45.038 0.000 33.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 63 atm)
CH4(g) -24.16 -27.20 -3.04 CH4
CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844
H2(g) -10.90 -14.03 -3.13 H2
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695
O2(g) -41.89 -45.04 -3.14 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 81.00 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.94e-01 liters/mole
P * Vm / RT: 0.77892 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.90 7.935e+01 0.805 2.447e+00 3.327e+00 8.800e-01
H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.740e-01 6.732e-01
----------------------------Description of solution----------------------------
pH = 3.306 Charge balance
pe = 2.091 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 362
Density (g/cm³) = 0.96649
Volume (L) = 1.06404
Viscosity (mPa s) = 0.28404
Activity of water = 0.989
Ionic strength (mol/kgw) = 5.092e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 6.740e-01
Temperature (°C) = 100.00
Pressure (atm) = 81.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108738e+02
Total O = 5.678324e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.092e-04 4.947e-04 -3.293 -3.306 -0.013 0.00
OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27
H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72
C(-4) 1.164e-28
CH4 1.164e-28 1.164e-28 -27.934 -27.934 0.000 40.96
C(4) 6.740e-01
CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66
(CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32
HCO3- 5.092e-04 4.943e-04 -3.293 -3.306 -0.013 24.32
CO3-2 8.545e-11 7.586e-11 -10.068 -10.120 -0.052 -7.04
H(0) 1.162e-14
H2 5.810e-15 5.811e-15 -14.236 -14.236 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.639 -44.639 0.000 33.64
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 81 atm)
CH4(g) -24.88 -27.93 -3.05 CH4
CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805
H2(g) -11.10 -14.24 -3.13 H2
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621
O2(g) -41.49 -44.64 -3.15 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 97.41 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.32e-01 liters/mole
P * Vm / RT: 0.73772 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.555e+01 0.771 3.327e+00 4.230e+00 9.029e-01
H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.714e-01 7.703e-01
----------------------------Description of solution----------------------------
pH = 3.276 Charge balance
pe = 2.195 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 387
Density (g/cm³) = 0.96788
Volume (L) = 1.06668
Viscosity (mPa s) = 0.28451
Activity of water = 0.988
Ionic strength (mol/kgw) = 5.461e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 7.714e-01
Temperature (°C) = 100.00
Pressure (atm) = 97.41
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108478e+02
Total O = 5.696443e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.461e-04 5.300e-04 -3.263 -3.276 -0.013 0.00
OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33
H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71
C(-4) 3.337e-29
CH4 3.337e-29 3.338e-29 -28.477 -28.477 0.000 40.94
C(4) 7.714e-01
CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62
(CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23
HCO3- 5.461e-04 5.295e-04 -3.263 -3.276 -0.013 24.38
CO3-2 8.718e-11 7.710e-11 -10.060 -10.113 -0.053 -6.80
H(0) 8.159e-15
H2 4.079e-15 4.080e-15 -14.389 -14.389 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.345 -44.345 0.000 33.58
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 97 atm)
CH4(g) -25.42 -28.48 -3.06 CH4
CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771
H2(g) -11.25 -14.39 -3.14 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557
O2(g) -41.18 -44.35 -3.16 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 112.79 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.91e-01 liters/mole
P * Vm / RT: 0.70196 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.04 1.107e+02 0.741 4.230e+00 5.150e+00 9.205e-01
H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.512e-01 8.497e-01
----------------------------Description of solution----------------------------
pH = 3.253 Charge balance
pe = 2.035 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 408
Density (g/cm³) = 0.96910
Volume (L) = 1.06867
Viscosity (mPa s) = 0.28494
Activity of water = 0.986
Ionic strength (mol/kgw) = 5.754e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 8.512e-01
Temperature (°C) = 100.00
Pressure (atm) = 112.79
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.108184e+02
Total O = 5.710869e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.754e-04 5.580e-04 -3.240 -3.253 -0.013 0.00
OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40
H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70
C(-4) 1.028e-27
CH4 1.028e-27 1.028e-27 -26.988 -26.988 0.000 40.93
C(4) 8.512e-01
CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57
(CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15
HCO3- 5.754e-04 5.575e-04 -3.240 -3.254 -0.014 24.43
CO3-2 8.877e-11 7.826e-11 -10.052 -10.106 -0.055 -6.59
H(0) 1.862e-14
H2 9.308e-15 9.309e-15 -14.031 -14.031 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.075 -45.075 0.000 33.54
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 113 atm)
CH4(g) -23.92 -26.99 -3.07 CH4
CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741
H2(g) -10.89 -14.03 -3.15 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501
O2(g) -41.91 -45.07 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 127.46 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.61e-01 liters/mole
P * Vm / RT: 0.67165 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.10 1.251e+02 0.714 5.150e+00 6.084e+00 9.337e-01
H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.180e-01 9.161e-01
----------------------------Description of solution----------------------------
pH = 3.236 Charge balance
pe = 2.091 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 424
Density (g/cm³) = 0.97021
Volume (L) = 1.07015
Viscosity (mPa s) = 0.28535
Activity of water = 0.985
Ionic strength (mol/kgw) = 5.996e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 9.180e-01
Temperature (°C) = 100.00
Pressure (atm) = 127.46
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.107856e+02
Total O = 5.722497e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.996e-04 5.812e-04 -3.222 -3.236 -0.014 0.00
OH- 1.123e-09 1.087e-09 -8.950 -8.964 -0.014 -6.46
H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68
C(-4) 5.296e-28
CH4 5.296e-28 5.297e-28 -27.276 -27.276 0.000 40.91
C(4) 9.180e-01
CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53
(CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07
HCO3- 5.996e-04 5.807e-04 -3.222 -3.236 -0.014 24.48
CO3-2 9.025e-11 7.938e-11 -10.045 -10.100 -0.056 -6.38
H(0) 1.536e-14
H2 7.682e-15 7.683e-15 -14.115 -14.114 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.920 -44.920 0.000 33.49
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 127 atm)
CH4(g) -24.20 -27.28 -3.08 CH4
CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714
H2(g) -10.96 -14.11 -3.15 H2
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451
O2(g) -41.75 -44.92 -3.17 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 141.77 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.40e-01 liters/mole
P * Vm / RT: 0.64676 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.14 1.392e+02 0.689 6.084e+00 7.027e+00 9.432e-01
H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.752e-01 9.729e-01
----------------------------Description of solution----------------------------
pH = 3.221 Charge balance
pe = 2.134 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 438
Density (g/cm³) = 0.97124
Volume (L) = 1.07126
Viscosity (mPa s) = 0.28575
Activity of water = 0.985
Ionic strength (mol/kgw) = 6.204e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 9.752e-01
Temperature (°C) = 100.00
Pressure (atm) = 141.77
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.107494e+02
Total O = 5.732053e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.204e-04 6.011e-04 -3.207 -3.221 -0.014 0.00
OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51
H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67
C(-4) 3.275e-28
CH4 3.275e-28 3.275e-28 -27.485 -27.485 0.000 40.89
C(4) 9.752e-01
CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49
(CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99
HCO3- 6.204e-04 6.006e-04 -3.207 -3.221 -0.014 24.53
CO3-2 9.168e-11 8.048e-11 -10.038 -10.094 -0.057 -6.19
H(0) 1.332e-14
H2 6.661e-15 6.662e-15 -14.176 -14.176 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.807 -44.807 0.000 33.45
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 142 atm)
CH4(g) -24.40 -27.48 -3.09 CH4
CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689
H2(g) -11.02 -14.18 -3.16 H2
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407
O2(g) -41.63 -44.81 -3.18 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 156.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.23e-01 liters/mole
P * Vm / RT: 0.62725 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.19 1.532e+02 0.666 7.027e+00 7.977e+00 9.498e-01
H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.026e+00 1.023e+00
----------------------------Description of solution----------------------------
pH = 3.208 Charge balance
pe = 1.940 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 451
Density (g/cm³) = 0.97222
Volume (L) = 1.07208
Viscosity (mPa s) = 0.28615
Activity of water = 0.984
Ionic strength (mol/kgw) = 6.391e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.026e+00
Temperature (°C) = 100.00
Pressure (atm) = 156.12
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.107098e+02
Total O = 5.740115e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.391e-04 6.190e-04 -3.194 -3.208 -0.014 0.00
OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57
H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66
C(-4) 1.514e-26
CH4 1.514e-26 1.514e-26 -25.820 -25.820 0.000 40.88
C(4) 1.026e+00
CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46
(CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91
HCO3- 6.391e-04 6.184e-04 -3.194 -3.209 -0.014 24.58
CO3-2 9.310e-11 8.159e-11 -10.031 -10.088 -0.057 -5.99
H(0) 3.404e-14
H2 1.702e-14 1.702e-14 -13.769 -13.769 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.634 -45.634 0.000 33.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 156 atm)
CH4(g) -22.73 -25.82 -3.09 CH4
CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666
H2(g) -10.61 -13.77 -3.16 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368
O2(g) -42.45 -45.63 -3.19 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 170.91 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.10e-01 liters/mole
P * Vm / RT: 0.61310 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.22 1.677e+02 0.645 7.977e+00 8.931e+00 9.542e-01
H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.072e+00 1.069e+00
----------------------------Description of solution----------------------------
pH = 3.197 Charge balance
pe = 1.967 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 462
Density (g/cm³) = 0.97320
Volume (L) = 1.07268
Viscosity (mPa s) = 0.28656
Activity of water = 0.983
Ionic strength (mol/kgw) = 6.566e-04
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.072e+00
Temperature (°C) = 100.00
Pressure (atm) = 170.91
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.106671e+02
Total O = 5.747138e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00
OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64
C(-4) 1.176e-26
CH4 1.176e-26 1.176e-26 -25.930 -25.930 0.000 40.86
C(4) 1.072e+00
CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42
(CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83
HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.63
CO3-2 9.456e-11 8.273e-11 -10.024 -10.082 -0.058 -5.79
H(0) 3.136e-14
H2 1.568e-14 1.568e-14 -13.805 -13.805 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.574 -45.574 0.000 33.36
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 171 atm)
CH4(g) -22.83 -25.93 -3.10 CH4
CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645
H2(g) -10.64 -13.80 -3.17 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332
O2(g) -42.38 -45.57 -3.20 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 186.59 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.92e-02 liters/mole
P * Vm / RT: 0.60432 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.26 1.830e+02 0.624 8.931e+00 9.888e+00 9.569e-01
H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.116e+00 1.112e+00
----------------------------Description of solution----------------------------
pH = 3.186 Charge balance
pe = 1.927 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 474
Density (g/cm³) = 0.97420
Volume (L) = 1.07311
Viscosity (mPa s) = 0.28699
Activity of water = 0.982
Ionic strength (mol/kgw) = 6.735e-04
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.116e+00
Temperature (°C) = 100.00
Pressure (atm) = 186.59
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.106214e+02
Total O = 5.753479e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.735e-04 6.518e-04 -3.172 -3.186 -0.014 0.00
OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63
C(-4) 3.048e-26
CH4 3.048e-26 3.049e-26 -25.516 -25.516 0.000 40.84
C(4) 1.116e+00
CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38
(CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75
HCO3- 6.735e-04 6.511e-04 -3.172 -3.186 -0.015 24.69
CO3-2 9.609e-11 8.395e-11 -10.017 -10.076 -0.059 -5.58
H(0) 3.906e-14
H2 1.953e-14 1.953e-14 -13.709 -13.709 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.777 -45.777 0.000 33.31
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 187 atm)
CH4(g) -22.40 -25.52 -3.11 CH4
CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624
H2(g) -10.53 -13.71 -3.18 H2
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300
O2(g) -42.57 -45.78 -3.20 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 203.65 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.04e-02 liters/mole
P * Vm / RT: 0.60101 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.30 1.996e+02 0.603 9.888e+00 1.085e+01 9.582e-01
H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.158e+00 1.154e+00
----------------------------Description of solution----------------------------
pH = 3.175 Charge balance
pe = 2.045 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 485
Density (g/cm³) = 0.97525
Volume (L) = 1.07339
Viscosity (mPa s) = 0.28746
Activity of water = 0.982
Ionic strength (mol/kgw) = 6.905e-04
Mass of water (kg) = 9.960e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.158e+00
Temperature (°C) = 100.00
Pressure (atm) = 203.65
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.105729e+02
Total O = 5.759422e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.905e-04 6.680e-04 -3.161 -3.175 -0.014 0.00
OH- 1.040e-09 1.004e-09 -8.983 -8.998 -0.015 -6.75
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62
C(-4) 4.229e-27
CH4 4.229e-27 4.230e-27 -26.374 -26.374 0.000 40.82
C(4) 1.158e+00
CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33
(CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66
HCO3- 6.905e-04 6.673e-04 -3.161 -3.176 -0.015 24.74
CO3-2 9.776e-11 8.528e-11 -10.010 -10.069 -0.059 -5.36
H(0) 2.340e-14
H2 1.170e-14 1.170e-14 -13.932 -13.932 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.345 -45.345 0.000 33.26
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 204 atm)
CH4(g) -23.25 -26.37 -3.12 CH4
CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603
H2(g) -10.75 -13.93 -3.18 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271
O2(g) -42.13 -45.35 -3.21 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 222.60 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.30e-02 liters/mole
P * Vm / RT: 0.60330 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.181e+02 0.583 1.085e+01 1.180e+01 9.584e-01
H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.201e+00 1.195e+00
----------------------------Description of solution----------------------------
pH = 3.165 Charge balance
pe = 9.644 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 496
Density (g/cm³) = 0.97639
Volume (L) = 1.07355
Viscosity (mPa s) = 0.28797
Activity of water = 0.981
Ionic strength (mol/kgw) = 7.080e-04
Mass of water (kg) = 9.956e-01
Total alkalinity (eq/kg) = 1.213e-09
Total CO2 (mol/kg) = 1.201e+00
Temperature (°C) = 100.00
Pressure (atm) = 222.60
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.105220e+02
Total O = 5.765197e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.080e-04 6.847e-04 -3.150 -3.165 -0.015 0.00
OH- 1.031e-09 9.951e-10 -8.987 -9.002 -0.015 -6.83
H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -87.076 -87.076 0.000 40.80
C(4) 1.201e+00
CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28
(CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56
HCO3- 7.080e-04 6.840e-04 -3.150 -3.165 -0.015 24.81
CO3-2 9.961e-11 8.677e-11 -10.002 -10.062 -0.060 -5.12
H(0) 1.532e-29
H2 7.659e-30 7.661e-30 -29.116 -29.116 0.000 28.47
O(0) 2.037e-15
O2 1.019e-15 1.019e-15 -14.992 -14.992 0.000 33.21
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 223 atm)
CH4(g) -83.94 -87.08 -3.13 CH4
CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583
H2(g) -25.93 -29.12 -3.19 H2
H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245
O2(g) -11.77 -14.99 -3.22 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 244.02 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.67e-02 liters/mole
P * Vm / RT: 0.61142 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.38 2.389e+02 0.563 1.180e+01 1.276e+01 9.578e-01
H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.244e+00 1.238e+00
----------------------------Description of solution----------------------------
pH = 3.153 Charge balance
pe = 2.372 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 508
Density (g/cm³) = 0.97763
Volume (L) = 1.07359
Viscosity (mPa s) = 0.28856
Activity of water = 0.981
Ionic strength (mol/kgw) = 7.266e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.244e+00
Temperature (°C) = 100.00
Pressure (atm) = 244.02
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 38
Total H = 1.104690e+02
Total O = 5.770992e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.266e-04 7.024e-04 -3.139 -3.153 -0.015 0.00
OH- 1.023e-09 9.872e-10 -8.990 -9.006 -0.015 -6.91
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58
C(-4) 1.564e-29
CH4 1.564e-29 1.564e-29 -28.806 -28.806 0.000 40.78
C(4) 1.244e+00
CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23
(CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46
HCO3- 7.266e-04 7.016e-04 -3.139 -3.154 -0.015 24.88
CO3-2 1.017e-10 8.846e-11 -9.993 -10.053 -0.061 -4.84
H(0) 5.542e-15
H2 2.771e-15 2.771e-15 -14.557 -14.557 0.000 28.46
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.125 -44.125 0.000 33.15
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 244 atm)
CH4(g) -25.66 -28.81 -3.14 CH4
CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563
H2(g) -11.36 -14.56 -3.20 H2
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221
O2(g) -40.90 -44.13 -3.23 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 268.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.13e-02 liters/mole
P * Vm / RT: 0.62568 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.42 2.628e+02 0.544 1.276e+01 1.372e+01 9.565e-01
H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.288e+00 1.281e+00
----------------------------Description of solution----------------------------
pH = 3.142 Charge balance
pe = 10.120 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 521
Density (g/cm³) = 0.97903
Volume (L) = 1.07352
Viscosity (mPa s) = 0.28922
Activity of water = 0.980
Ionic strength (mol/kgw) = 7.466e-04
Mass of water (kg) = 9.946e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.288e+00
Temperature (°C) = 100.00
Pressure (atm) = 268.56
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.104146e+02
Total O = 5.776968e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.466e-04 7.215e-04 -3.127 -3.142 -0.015 0.00
OH- 1.017e-09 9.809e-10 -8.993 -9.008 -0.016 -7.00
H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -90.702 -90.702 0.000 40.75
C(4) 1.288e+00
CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17
(CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33
HCO3- 7.466e-04 7.207e-04 -3.127 -3.142 -0.015 24.95
CO3-2 1.041e-10 9.041e-11 -9.983 -10.044 -0.061 -4.53
H(0) 1.819e-30
H2 9.095e-31 9.097e-31 -30.041 -30.041 0.000 28.45
O(0) 1.332e-13
O2 6.659e-14 6.660e-14 -13.177 -13.177 0.000 33.08
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 269 atm)
CH4(g) -87.54 -90.70 -3.16 CH4
CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544
H2(g) -26.83 -30.04 -3.21 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199
O2(g) -9.94 -13.18 -3.24 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 296.94 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.67e-02 liters/mole
P * Vm / RT: 0.64648 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.46 2.905e+02 0.525 1.372e+01 1.467e+01 9.547e-01
H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.334e+00 1.327e+00
----------------------------Description of solution----------------------------
pH = 3.129 Charge balance
pe = 10.141 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 535
Density (g/cm³) = 0.98059
Volume (L) = 1.07333
Viscosity (mPa s) = 0.28999
Activity of water = 0.979
Ionic strength (mol/kgw) = 7.685e-04
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.334e+00
Temperature (°C) = 100.00
Pressure (atm) = 296.94
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 63
Total H = 1.103592e+02
Total O = 5.783264e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.685e-04 7.424e-04 -3.114 -3.129 -0.015 0.00
OH- 1.012e-09 9.761e-10 -8.995 -9.010 -0.016 -7.10
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -90.769 -90.769 0.000 40.72
C(4) 1.334e+00
CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10
(CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19
HCO3- 7.685e-04 7.416e-04 -3.114 -3.130 -0.016 25.04
CO3-2 1.069e-10 9.267e-11 -9.971 -10.033 -0.062 -4.18
H(0) 1.707e-30
H2 8.536e-31 8.537e-31 -30.069 -30.069 0.000 28.44
O(0) 1.439e-13
O2 7.193e-14 7.194e-14 -13.143 -13.143 0.000 33.00
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 297 atm)
CH4(g) -87.59 -90.77 -3.18 CH4
CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525
H2(g) -26.85 -30.07 -3.22 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179
O2(g) -9.89 -13.14 -3.25 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 329.97 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.26e-02 liters/mole
P * Vm / RT: 0.67434 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.51 3.227e+02 0.507 1.467e+01 1.563e+01 9.524e-01
H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.383e+00 1.374e+00
----------------------------Description of solution----------------------------
pH = 3.116 Charge balance
pe = 10.147 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 550
Density (g/cm³) = 0.98238
Volume (L) = 1.07300
Viscosity (mPa s) = 0.29088
Activity of water = 0.979
Ionic strength (mol/kgw) = 7.929e-04
Mass of water (kg) = 9.936e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.383e+00
Temperature (°C) = 100.00
Pressure (atm) = 329.97
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 69
Total H = 1.103035e+02
Total O = 5.790005e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.929e-04 7.657e-04 -3.101 -3.116 -0.015 0.00
OH- 1.010e-09 9.733e-10 -8.996 -9.012 -0.016 -7.21
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -90.720 -90.720 0.000 40.69
C(4) 1.383e+00
CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02
(CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03
HCO3- 7.929e-04 7.648e-04 -3.101 -3.116 -0.016 25.15
CO3-2 1.102e-10 9.534e-11 -9.958 -10.021 -0.063 -3.79
H(0) 1.708e-30
H2 8.538e-31 8.540e-31 -30.069 -30.069 0.000 28.43
O(0) 1.357e-13
O2 6.785e-14 6.786e-14 -13.168 -13.168 0.000 32.91
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 330 atm)
CH4(g) -87.53 -90.72 -3.19 CH4
CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507
H2(g) -26.84 -30.07 -3.23 H2
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161
O2(g) -9.90 -13.17 -3.27 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 368.63 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.90e-02 liters/mole
P * Vm / RT: 0.70992 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.56 3.603e+02 0.491 1.563e+01 1.658e+01 9.497e-01
H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.434e+00 1.424e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 10.166 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 567
Density (g/cm³) = 0.98441
Volume (L) = 1.07253
Viscosity (mPa s) = 0.29192
Activity of water = 0.978
Ionic strength (mol/kgw) = 8.203e-04
Mass of water (kg) = 9.931e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.434e+00
Temperature (°C) = 100.00
Pressure (atm) = 368.63
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 76
Total H = 1.102484e+02
Total O = 5.797304e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.203e-04 7.917e-04 -3.086 -3.101 -0.015 0.00
OH- 1.010e-09 9.727e-10 -8.996 -9.012 -0.016 -7.34
H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -90.756 -90.756 0.000 40.65
C(4) 1.434e+00
CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92
(CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85
HCO3- 8.203e-04 7.908e-04 -3.086 -3.102 -0.016 25.26
CO3-2 1.140e-10 9.848e-11 -9.943 -10.007 -0.064 -3.33
H(0) 1.620e-30
H2 8.102e-31 8.104e-31 -30.091 -30.091 0.000 28.41
O(0) 1.409e-13
O2 7.044e-14 7.045e-14 -13.152 -13.152 0.000 32.81
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 369 atm)
CH4(g) -87.54 -90.76 -3.22 CH4
CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491
H2(g) -26.84 -30.09 -3.25 H2
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145
O2(g) -9.87 -13.15 -3.29 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 414.00 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.58e-02 liters/mole
P * Vm / RT: 0.75401 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.61 4.046e+02 0.477 1.658e+01 1.752e+01 9.467e-01
H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.489e+00 1.478e+00
----------------------------Description of solution----------------------------
pH = 3.086 Charge balance
pe = 10.175 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 586
Density (g/cm³) = 0.98675
Volume (L) = 1.07187
Viscosity (mPa s) = 0.29313
Activity of water = 0.977
Ionic strength (mol/kgw) = 8.513e-04
Mass of water (kg) = 9.926e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.489e+00
Temperature (°C) = 100.00
Pressure (atm) = 414.00
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 84
Total H = 1.101946e+02
Total O = 5.805267e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.513e-04 8.212e-04 -3.070 -3.086 -0.016 0.00
OH- 1.013e-09 9.751e-10 -8.994 -9.011 -0.016 -7.50
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -90.714 -90.714 0.000 40.60
C(4) 1.489e+00
CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82
(CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64
HCO3- 8.513e-04 8.202e-04 -3.070 -3.086 -0.016 25.40
CO3-2 1.186e-10 1.022e-10 -9.926 -9.991 -0.065 -2.81
H(0) 1.603e-30
H2 8.014e-31 8.015e-31 -30.096 -30.096 0.000 28.40
O(0) 1.331e-13
O2 6.656e-14 6.658e-14 -13.177 -13.177 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 414 atm)
CH4(g) -87.47 -90.71 -3.24 CH4
CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477
H2(g) -26.83 -30.10 -3.27 H2
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131
O2(g) -9.87 -13.18 -3.31 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 467.40 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.29e-02 liters/mole
P * Vm / RT: 0.80760 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.66 4.566e+02 0.465 1.752e+01 1.847e+01 9.435e-01
H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.546e+00 1.534e+00
----------------------------Description of solution----------------------------
pH = 3.068 Charge balance
pe = 10.188 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 607
Density (g/cm³) = 0.98943
Volume (L) = 1.07102
Viscosity (mPa s) = 0.29456
Activity of water = 0.976
Ionic strength (mol/kgw) = 8.866e-04
Mass of water (kg) = 9.922e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.546e+00
Temperature (°C) = 100.00
Pressure (atm) = 467.40
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 93
Total H = 1.101431e+02
Total O = 5.813993e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.866e-04 8.548e-04 -3.052 -3.068 -0.016 0.00
OH- 1.020e-09 9.812e-10 -8.992 -9.008 -0.017 -7.67
H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -90.699 -90.699 0.000 40.55
C(4) 1.546e+00
CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70
(CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40
HCO3- 8.866e-04 8.537e-04 -3.052 -3.069 -0.016 25.55
CO3-2 1.240e-10 1.066e-10 -9.906 -9.972 -0.066 -2.21
H(0) 1.552e-30
H2 7.762e-31 7.763e-31 -30.110 -30.110 0.000 28.38
O(0) 1.294e-13
O2 6.471e-14 6.472e-14 -13.189 -13.189 0.000 32.56
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 467 atm)
CH4(g) -87.43 -90.70 -3.27 CH4
CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465
H2(g) -26.82 -30.11 -3.29 H2
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119
O2(g) -9.86 -13.19 -3.33 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 530.35 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.03e-02 liters/mole
P * Vm / RT: 0.87191 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.71 5.181e+02 0.456 1.847e+01 1.941e+01 9.401e-01
H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.607e+00 1.594e+00
----------------------------Description of solution----------------------------
pH = 3.049 Charge balance
pe = 11.402 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 631
Density (g/cm³) = 0.99251
Volume (L) = 1.06991
Viscosity (mPa s) = 0.29623
Activity of water = 0.975
Ionic strength (mol/kgw) = 9.272e-04
Mass of water (kg) = 9.917e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.607e+00
Temperature (°C) = 100.00
Pressure (atm) = 530.35
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 41 (142 overall)
Total H = 1.100951e+02
Total O = 5.823577e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.272e-04 8.934e-04 -3.033 -3.049 -0.016 0.00
OH- 1.032e-09 9.921e-10 -8.986 -9.003 -0.017 -7.86
H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -100.276 -100.276 0.000 40.49
C(4) 1.607e+00
CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56
(CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12
HCO3- 9.272e-04 8.922e-04 -3.033 -3.050 -0.017 25.73
CO3-2 1.305e-10 1.119e-10 -9.884 -9.951 -0.067 -1.54
H(0) 5.978e-33
H2 2.989e-33 2.990e-33 -32.524 -32.524 0.000 28.35
O(0) 7.833e-09
O2 3.916e-09 3.917e-09 -8.407 -8.407 0.000 32.41
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 530 atm)
CH4(g) -96.97 -100.28 -3.31 CH4
CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456
H2(g) -29.21 -32.52 -3.31 H2
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108
O2(g) -5.05 -8.41 -3.36 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 604.71 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.80e-02 liters/mole
P * Vm / RT: 0.94841 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.77 5.908e+02 0.452 1.941e+01 2.034e+01 9.365e-01
H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.672e+00 1.658e+00
----------------------------Description of solution----------------------------
pH = 3.028 Charge balance
pe = 11.422 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 659
Density (g/cm³) = 0.99605
Volume (L) = 1.06852
Viscosity (mPa s) = 0.29820
Activity of water = 0.974
Ionic strength (mol/kgw) = 9.741e-04
Mass of water (kg) = 9.913e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.672e+00
Temperature (°C) = 100.00
Pressure (atm) = 604.71
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35 (136 overall)
Total H = 1.100517e+02
Total O = 5.834106e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.741e-04 9.379e-04 -3.011 -3.028 -0.016 0.00
OH- 1.050e-09 1.009e-09 -8.979 -8.996 -0.017 -8.07
H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -100.295 -100.295 0.000 40.42
C(4) 1.672e+00
CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41
(CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81
HCO3- 9.741e-04 9.366e-04 -3.011 -3.028 -0.017 25.93
CO3-2 1.383e-10 1.182e-10 -9.859 -9.927 -0.068 -0.77
H(0) 5.609e-33
H2 2.804e-33 2.805e-33 -32.552 -32.552 0.000 28.33
O(0) 7.836e-09
O2 3.918e-09 3.919e-09 -8.407 -8.407 0.000 32.23
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 605 atm)
CH4(g) -96.94 -100.29 -3.35 CH4
CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452
H2(g) -29.21 -32.55 -3.34 H2
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099
O2(g) -5.02 -8.41 -3.39 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 692.70 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.59e-02 liters/mole
P * Vm / RT: 1.03894 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.83 6.768e+02 0.452 2.034e+01 2.128e+01 9.328e-01
H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.740e+00 1.725e+00
----------------------------Description of solution----------------------------
pH = 3.005 Charge balance
pe = 11.444 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 690
Density (g/cm³) = 1.00012
Volume (L) = 1.06679
Viscosity (mPa s) = 0.30053
Activity of water = 0.973
Ionic strength (mol/kgw) = 1.029e-03
Mass of water (kg) = 9.910e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.740e+00
Temperature (°C) = 100.00
Pressure (atm) = 692.70
Electrical balance (eq) = -1.206e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36 (137 overall)
Total H = 1.100142e+02
Total O = 5.845662e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.029e-03 9.897e-04 -2.988 -3.005 -0.017 0.00
OH- 1.078e-09 1.035e-09 -8.967 -8.985 -0.018 -8.32
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -100.318 -100.318 0.000 40.34
C(4) 1.740e+00
CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23
(CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46
HCO3- 1.029e-03 9.883e-04 -2.988 -3.005 -0.017 26.15
CO3-2 1.477e-10 1.258e-10 -9.831 -9.900 -0.069 0.10
H(0) 5.203e-33
H2 2.602e-33 2.602e-33 -32.585 -32.585 0.000 28.30
O(0) 7.839e-09
O2 3.919e-09 3.920e-09 -8.407 -8.407 0.000 32.04
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 693 atm)
CH4(g) -96.92 -100.32 -3.40 CH4
CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452
H2(g) -29.21 -32.58 -3.38 H2
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091
O2(g) -4.98 -8.41 -3.43 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 797.06 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.40e-02 liters/mole
P * Vm / RT: 1.14576 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.89 7.790e+02 0.459 2.128e+01 2.220e+01 9.292e-01
H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.812e+00 1.796e+00
----------------------------Description of solution----------------------------
pH = 2.979 Charge balance
pe = 11.469 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 727
Density (g/cm³) = 1.00480
Volume (L) = 1.06465
Viscosity (mPa s) = 0.30328
Activity of water = 0.972
Ionic strength (mol/kgw) = 1.092e-03
Mass of water (kg) = 9.907e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.812e+00
Temperature (°C) = 100.00
Pressure (atm) = 797.06
Electrical balance (eq) = -1.206e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33 (134 overall)
Total H = 1.099840e+02
Total O = 5.858320e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.092e-03 1.050e-03 -2.962 -2.979 -0.017 0.00
OH- 1.118e-09 1.072e-09 -8.952 -8.970 -0.018 -8.59
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -100.349 -100.348 0.000 40.25
C(4) 1.812e+00
CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03
(CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06
HCO3- 1.092e-03 1.049e-03 -2.962 -2.979 -0.018 26.40
CO3-2 1.589e-10 1.350e-10 -9.799 -9.870 -0.071 1.07
H(0) 4.763e-33
H2 2.381e-33 2.382e-33 -32.623 -32.623 0.000 28.27
O(0) 7.841e-09
O2 3.920e-09 3.921e-09 -8.407 -8.407 0.000 31.83
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 797 atm)
CH4(g) -96.89 -100.35 -3.46 CH4
CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459
H2(g) -29.20 -32.62 -3.42 H2
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085
O2(g) -4.93 -8.41 -3.47 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 921.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.23e-02 liters/mole
P * Vm / RT: 1.27174 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.95 9.007e+02 0.474 2.220e+01 2.313e+01 9.255e-01
H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.888e+00 1.870e+00
----------------------------Description of solution----------------------------
pH = 2.950 Charge balance
pe = 11.495 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 768
Density (g/cm³) = 1.01017
Volume (L) = 1.06205
Viscosity (mPa s) = 0.30654
Activity of water = 0.971
Ionic strength (mol/kgw) = 1.168e-03
Mass of water (kg) = 9.905e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.888e+00
Temperature (°C) = 100.00
Pressure (atm) = 921.15
Electrical balance (eq) = -1.206e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35 (136 overall)
Total H = 1.099625e+02
Total O = 5.872143e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.168e-03 1.122e-03 -2.933 -2.950 -0.018 0.00
OH- 1.174e-09 1.124e-09 -8.930 -8.949 -0.019 -8.89
H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -100.386 -100.386 0.000 40.15
C(4) 1.888e+00
CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81
(CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62
HCO3- 1.168e-03 1.120e-03 -2.933 -2.951 -0.018 26.69
CO3-2 1.726e-10 1.460e-10 -9.763 -9.836 -0.073 2.15
H(0) 4.289e-33
H2 2.145e-33 2.145e-33 -32.669 -32.669 0.000 28.24
O(0) 7.842e-09
O2 3.921e-09 3.922e-09 -8.407 -8.406 0.000 31.59
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 921 atm)
CH4(g) -96.86 -100.39 -3.53 CH4
CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474
H2(g) -29.20 -32.67 -3.47 H2
H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081
O2(g) -4.88 -8.41 -3.53 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1069.23 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.07e-02 liters/mole
P * Vm / RT: 1.42047 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.02 1.046e+03 0.500 2.313e+01 2.405e+01 9.220e-01
H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.967e+00 1.948e+00
----------------------------Description of solution----------------------------
pH = 2.918 Charge balance
pe = 11.525 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 817
Density (g/cm³) = 1.01630
Volume (L) = 1.05892
Viscosity (mPa s) = 0.31039
Activity of water = 0.970
Ionic strength (mol/kgw) = 1.258e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.967e+00
Temperature (°C) = 100.00
Pressure (atm) = 1069.23
Electrical balance (eq) = -1.206e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37 (138 overall)
Total H = 1.099512e+02
Total O = 5.887177e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.257e-03 1.207e-03 -2.900 -2.918 -0.018 0.00
OH- 1.253e-09 1.199e-09 -8.902 -8.921 -0.019 -9.21
H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -100.434 -100.434 0.000 40.04
C(4) 1.967e+00
CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56
(CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13
HCO3- 1.257e-03 1.205e-03 -2.900 -2.919 -0.019 27.00
CO3-2 1.893e-10 1.594e-10 -9.723 -9.798 -0.075 3.35
H(0) 3.788e-33
H2 1.894e-33 1.894e-33 -32.723 -32.723 0.000 28.20
O(0) 7.843e-09
O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.32
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 1069 atm)
CH4(g) -96.82 -100.43 -3.61 CH4
CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500
H2(g) -29.19 -32.72 -3.53 H2
H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078
O2(g) -4.82 -8.41 -3.59 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1246.74 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.92e-02 liters/mole
P * Vm / RT: 1.59662 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01
H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.392e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.049e+00 2.029e+00
----------------------------Description of solution----------------------------
pH = 2.883 Charge balance
pe = 11.557 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 100°C) = 874
Density (g/cm³) = 1.02323
Volume (L) = 1.05524
Viscosity (mPa s) = 0.31493
Activity of water = 0.969
Ionic strength (mol/kgw) = 1.365e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 2.049e+00
Temperature (°C) = 100.00
Pressure (atm) = 1246.74
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 49 (150 overall)
Total H = 1.099517e+02
Total O = 5.903441e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.365e-03 1.308e-03 -2.865 -2.883 -0.018 0.00
OH- 1.366e-09 1.306e-09 -8.864 -8.884 -0.020 -9.57
H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -100.492 -100.492 0.000 39.91
C(4) 2.049e+00
CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29
(CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59
HCO3- 1.365e-03 1.306e-03 -2.865 -2.884 -0.019 27.35
CO3-2 2.098e-10 1.757e-10 -9.678 -9.755 -0.077 4.67
H(0) 3.266e-33
H2 1.633e-33 1.634e-33 -32.787 -32.787 0.000 28.16
O(0) 7.843e-09
O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.03
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 1247 atm)
CH4(g) -96.78 -100.49 -3.71 CH4
CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541
H2(g) -29.19 -32.79 -3.60 H2
H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076
O2(g) -4.74 -8.41 -3.66 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 5.
------------------------------------
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