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iphreeqc/ex22.out
David L Parkhurst 047a07398a test cases at version 7728. Trunk is good, optimize model to be tested. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7729 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2013-05-17 16:03:22 +00:00

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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 (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg 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
-----------------------------------------
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: 7.78e+02 liters/mole
P * Vm / RT: 0.99952 (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 = 10.870 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99700
Volume (L) = 1.00299
Activity of water = 1.000
Ionic strength = 1.006e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Pressure (atm) = 0.03
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 15
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) 2.578e-39
H2 1.289e-39 1.289e-39 -38.890 -38.890 0.000 28.61
O(0) 5.019e-15
O2 2.509e-15 2.509e-15 -14.600 -14.600 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
H2(g) -35.79 -38.89 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000.
O2(g) -11.71 -14.60 -2.89 O2
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 13.21 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.71e+00 liters/mole
P * Vm / RT: 0.92376 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.12 1.318e+01 0.928 0.000e+00 5.830e-01 5.830e-01
H2O(g) -1.45 3.585e-02 0.878 1.285e-03 1.586e-03 3.008e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.170e-01 4.170e-01
----------------------------Description of solution----------------------------
pH = 3.365 Charge balance
pe = 14.447 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 171
Density (g/cm3) = 1.00374
Volume (L) = 1.03489
Activity of water = 0.993
Ionic strength = 4.416e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 4.170e-01
Temperature (deg C) = 25.00
Pressure (atm) = 13.21
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.110093e+02
Total O = 5.633861e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.416e-04 4.315e-04 -3.355 -3.365 -0.010 0.00
OH- 2.413e-11 2.355e-11 -10.618 -10.628 -0.010 -4.07
H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.06
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -118.490 -118.490 0.000 32.22
C(4) 4.170e-01
CO2 4.166e-01 4.166e-01 -0.380 -0.380 0.000 29.14
HCO3- 4.416e-04 4.312e-04 -3.355 -3.365 -0.010 24.71
CO3-2 5.233e-11 4.758e-11 -10.281 -10.323 -0.041 -5.42
H(0) 3.314e-39
H2 1.657e-39 1.657e-39 -38.781 -38.781 0.000 28.60
O(0) 2.916e-15
O2 1.458e-15 1.458e-15 -14.836 -14.836 0.000 30.38
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 13 atm)
CH4(g) -115.64 -118.49 -2.85 CH4
CO2(g) 1.09 -0.38 -1.47 CO2 Pressure 13.2 atm, phi 0.928.
H2(g) -35.67 -38.78 -3.11 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878.
O2(g) -11.94 -14.84 -2.90 O2
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 25.89 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.97e-01 liters/mole
P * Vm / RT: 0.84361 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.41 2.585e+01 0.861 5.830e-01 1.252e+00 6.694e-01
H2O(g) -1.38 4.127e-02 0.766 1.586e-03 1.999e-03 4.132e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.476e-01 7.476e-01
----------------------------Description of solution----------------------------
pH = 3.237 Charge balance
pe = 2.249 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 230
Density (g/cm3) = 1.00903
Volume (L) = 1.05993
Activity of water = 0.987
Ionic strength = 5.953e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.476e-01
Temperature (deg C) = 25.00
Pressure (atm) = 25.89
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110084e+02
Total O = 5.699933e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.953e-04 5.796e-04 -3.225 -3.237 -0.012 0.00
OH- 1.813e-11 1.763e-11 -10.742 -10.754 -0.012 -4.02
H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05
C(-4) 2.352e-20
CH4 2.352e-20 2.352e-20 -19.629 -19.629 0.000 32.22
C(4) 7.476e-01
CO2 7.470e-01 7.471e-01 -0.127 -0.127 0.000 29.20
HCO3- 5.953e-04 5.792e-04 -3.225 -3.237 -0.012 24.73
CO3-2 5.392e-11 4.832e-11 -10.268 -10.316 -0.048 -5.28
H(0) 1.468e-14
H2 7.342e-15 7.343e-15 -14.134 -14.134 0.000 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.146 -64.146 0.000 30.36
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 26 atm)
CH4(g) -16.77 -19.63 -2.86 CH4
CO2(g) 1.35 -0.13 -1.47 CO2 Pressure 25.9 atm, phi 0.861.
H2(g) -11.02 -14.13 -3.11 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766.
O2(g) -61.24 -64.15 -2.91 O2
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 37.44 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.98e-01 liters/mole
P * Vm / RT: 0.76133 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.57 3.739e+01 0.802 1.252e+00 2.007e+00 7.549e-01
H2O(g) -1.32 4.772e-02 0.665 1.999e-03 2.562e-03 5.624e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.928e-01 9.927e-01
----------------------------Description of solution----------------------------
pH = 3.174 Charge balance
pe = 14.535 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 267
Density (g/cm3) = 1.01296
Volume (L) = 1.07832
Activity of water = 0.983
Ionic strength = 6.895e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 9.928e-01
Temperature (deg C) = 25.00
Pressure (atm) = 37.44
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 38
Total H = 1.110073e+02
Total O = 5.748905e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.895e-04 6.701e-04 -3.161 -3.174 -0.012 0.00
OH- 1.581e-11 1.534e-11 -10.801 -10.814 -0.013 -3.98
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -117.292 -117.292 0.000 32.22
C(4) 9.928e-01
CO2 9.921e-01 9.922e-01 -0.003 -0.003 0.000 29.25
HCO3- 6.895e-04 6.695e-04 -3.161 -3.174 -0.013 24.74
CO3-2 5.511e-11 4.899e-11 -10.259 -10.310 -0.051 -5.15
H(0) 5.193e-39
H2 2.596e-39 2.597e-39 -38.586 -38.586 0.000 28.59
O(0) 1.107e-15
O2 5.534e-16 5.535e-16 -15.257 -15.257 0.000 30.35
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 37 atm)
CH4(g) -114.43 -117.29 -2.86 CH4
CO2(g) 1.48 -0.00 -1.48 CO2 Pressure 37.4 atm, phi 0.802.
H2(g) -35.47 -38.59 -3.12 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665.
O2(g) -12.34 -15.26 -2.91 O2
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 47.25 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.52e-01 liters/mole
P * Vm / RT: 0.67956 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.67 4.720e+01 0.752 2.007e+00 2.839e+00 8.316e-01
H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.315e-03 7.534e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.161e+00 1.161e+00
----------------------------Description of solution----------------------------
pH = 3.138 Charge balance
pe = 14.697 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 289
Density (g/cm3) = 1.01569
Volume (L) = 1.09084
Activity of water = 0.980
Ionic strength = 7.489e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.161e+00
Temperature (deg C) = 25.00
Pressure (atm) = 47.25
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.110058e+02
Total O = 5.782519e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.489e-04 7.270e-04 -3.126 -3.138 -0.013 0.00
OH- 1.467e-11 1.423e-11 -10.833 -10.847 -0.014 -3.94
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -118.247 -118.247 0.000 32.22
C(4) 1.161e+00
CO2 1.160e+00 1.161e+00 0.065 0.065 0.000 29.29
HCO3- 7.489e-04 7.264e-04 -3.126 -3.139 -0.013 24.75
CO3-2 5.602e-11 4.957e-11 -10.252 -10.305 -0.053 -5.05
H(0) 2.856e-39
H2 1.428e-39 1.428e-39 -38.845 -38.845 0.000 28.58
O(0) 3.563e-15
O2 1.782e-15 1.782e-15 -14.749 -14.749 0.000 30.33
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 47 atm)
CH4(g) -115.38 -118.25 -2.87 CH4
CO2(g) 1.55 0.06 -1.49 CO2 Pressure 47.2 atm, phi 0.752.
H2(g) -35.72 -38.85 -3.12 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578.
O2(g) -11.83 -14.75 -2.92 O2
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 54.94 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.68e-01 liters/mole
P * Vm / RT: 0.60090 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.74 5.487e+01 0.713 2.839e+00 3.733e+00 8.937e-01
H2O(g) -1.20 6.325e-02 0.506 3.315e-03 4.302e-03 9.868e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.268e+00 1.267e+00
----------------------------Description of solution----------------------------
pH = 3.118 Charge balance
pe = 14.828 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 303
Density (g/cm3) = 1.01745
Volume (L) = 1.09865
Activity of water = 0.978
Ionic strength = 7.851e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.268e+00
Temperature (deg C) = 25.00
Pressure (atm) = 54.94
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110038e+02
Total O = 5.803687e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.851e-04 7.616e-04 -3.105 -3.118 -0.013 0.00
OH- 1.409e-11 1.365e-11 -10.851 -10.865 -0.014 -3.91
H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.092 -119.092 0.000 32.22
C(4) 1.268e+00
CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 29.32
HCO3- 7.851e-04 7.609e-04 -3.105 -3.119 -0.014 24.76
CO3-2 5.669e-11 5.003e-11 -10.246 -10.301 -0.054 -4.97
H(0) 1.706e-39
H2 8.530e-40 8.532e-40 -39.069 -39.069 0.000 28.58
O(0) 9.788e-15
O2 4.894e-15 4.895e-15 -14.310 -14.310 0.000 30.32
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 55 atm)
CH4(g) -116.22 -119.09 -2.87 CH4
CO2(g) 1.59 0.10 -1.49 CO2 Pressure 54.9 atm, phi 0.713.
H2(g) -35.94 -39.07 -3.13 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506.
O2(g) -11.39 -14.31 -2.92 O2
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 60.35 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.14e-01 liters/mole
P * Vm / RT: 0.52740 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.78 6.028e+01 0.684 3.733e+00 4.672e+00 9.393e-01
H2O(g) -1.14 7.177e-02 0.447 4.302e-03 5.562e-03 1.260e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.328e+00 1.328e+00
----------------------------Description of solution----------------------------
pH = 3.107 Charge balance
pe = 14.789 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 311
Density (g/cm3) = 1.01848
Volume (L) = 1.10305
Activity of water = 0.977
Ionic strength = 8.056e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.328e+00
Temperature (deg C) = 25.00
Pressure (atm) = 60.35
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.110013e+02
Total O = 5.815699e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.056e-04 7.812e-04 -3.094 -3.107 -0.013 0.00
OH- 1.379e-11 1.335e-11 -10.860 -10.874 -0.014 -3.89
H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -118.680 -118.680 0.000 32.22
C(4) 1.328e+00
CO2 1.328e+00 1.328e+00 0.123 0.123 0.000 29.34
HCO3- 8.056e-04 7.805e-04 -3.094 -3.108 -0.014 24.77
CO3-2 5.714e-11 5.035e-11 -10.243 -10.298 -0.055 -4.91
H(0) 2.128e-39
H2 1.064e-39 1.064e-39 -38.973 -38.973 0.000 28.58
O(0) 6.210e-15
O2 3.105e-15 3.105e-15 -14.508 -14.508 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 60 atm)
CH4(g) -115.80 -118.68 -2.88 CH4
CO2(g) 1.62 0.12 -1.49 CO2 Pressure 60.3 atm, phi 0.684.
H2(g) -35.84 -38.97 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447.
O2(g) -11.58 -14.51 -2.92 O2
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 63.63 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.77e-01 liters/mole
P * Vm / RT: 0.46038 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.80 6.355e+01 0.666 4.672e+00 5.642e+00 9.701e-01
H2O(g) -1.10 8.035e-02 0.400 5.562e-03 7.133e-03 1.571e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.358e+00 1.358e+00
----------------------------Description of solution----------------------------
pH = 3.102 Charge balance
pe = 14.584 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 315
Density (g/cm3) = 1.01902
Volume (L) = 1.10518
Activity of water = 0.977
Ionic strength = 8.158e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.358e+00
Temperature (deg C) = 25.00
Pressure (atm) = 63.63
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.109982e+02
Total O = 5.821529e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.158e-04 7.910e-04 -3.088 -3.102 -0.013 0.00
OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.88
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -116.989 -116.989 0.000 32.22
C(4) 1.358e+00
CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 29.36
HCO3- 8.158e-04 7.902e-04 -3.088 -3.102 -0.014 24.77
CO3-2 5.741e-11 5.054e-11 -10.241 -10.296 -0.055 -4.88
H(0) 5.584e-39
H2 2.792e-39 2.793e-39 -38.554 -38.554 0.000 28.58
O(0) 8.943e-16
O2 4.471e-16 4.472e-16 -15.350 -15.349 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 64 atm)
CH4(g) -114.11 -116.99 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 63.5 atm, phi 0.666.
H2(g) -35.42 -38.55 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400.
O2(g) -12.42 -15.35 -2.93 O2
Reaction step 9.
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: 65.06 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.51e-01 liters/mole
P * Vm / RT: 0.40047 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.497e+01 0.658 5.642e+00 6.631e+00 9.892e-01
H2O(g) -1.05 8.865e-02 0.363 7.133e-03 9.048e-03 1.915e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.369e+00 1.369e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 16.183 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01922
Volume (L) = 1.10592
Activity of water = 0.977
Ionic strength = 8.196e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.369e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.06
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 61
Total H = 1.109943e+02
Total O = 5.823499e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.196e-04 7.946e-04 -3.086 -3.100 -0.013 0.00
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.759 -129.758 0.000 32.22
C(4) 1.369e+00
CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 29.36
HCO3- 8.196e-04 7.938e-04 -3.086 -3.100 -0.014 24.77
CO3-2 5.752e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.176e-09
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.658.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.20 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.31e-01 liters/mole
P * Vm / RT: 0.34873 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.510e+01 0.657 6.631e+00 7.630e+00 9.992e-01
H2O(g) -1.01 9.666e-02 0.333 9.048e-03 1.133e-02 2.281e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.370e+00 1.370e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 16.183 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01924
Volume (L) = 1.10593
Activity of water = 0.977
Ionic strength = 8.199e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.370e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.20
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.109898e+02
Total O = 5.823440e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.199e-04 7.949e-04 -3.086 -3.100 -0.013 0.00
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.758 -129.758 0.000 32.22
C(4) 1.370e+00
CO2 1.369e+00 1.369e+00 0.136 0.137 0.000 29.36
HCO3- 8.199e-04 7.941e-04 -3.086 -3.100 -0.014 24.77
CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.176e-09
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.16e-01 liters/mole
P * Vm / RT: 0.30820 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.508e+01 0.657 7.630e+00 8.631e+00 1.001e+00
H2O(g) -0.98 1.053e-01 0.305 1.133e-02 1.397e-02 2.638e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.370e+00 1.369e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 16.183 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01923
Volume (L) = 1.10584
Activity of water = 0.977
Ionic strength = 8.197e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.370e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.19
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.109845e+02
Total O = 5.823052e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.197e-04 7.948e-04 -3.086 -3.100 -0.013 0.00
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.759 -129.758 0.000 32.22
C(4) 1.370e+00
CO2 1.369e+00 1.369e+00 0.136 0.136 0.000 29.36
HCO3- 8.197e-04 7.940e-04 -3.086 -3.100 -0.014 24.77
CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.176e-09
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.305.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.17 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.04e-01 liters/mole
P * Vm / RT: 0.27605 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.506e+01 0.657 8.631e+00 9.632e+00 1.001e+00
H2O(g) -0.94 1.148e-01 0.280 1.397e-02 1.700e-02 3.028e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.368e+00 1.368e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 16.183 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01921
Volume (L) = 1.10568
Activity of water = 0.977
Ionic strength = 8.193e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.368e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.17
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.109784e+02
Total O = 5.822472e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.193e-04 7.944e-04 -3.087 -3.100 -0.013 0.00
OH- 1.361e-11 1.318e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.759 -129.759 0.000 32.22
C(4) 1.368e+00
CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 29.36
HCO3- 8.193e-04 7.936e-04 -3.087 -3.100 -0.014 24.77
CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.176e-09
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.39e-02 liters/mole
P * Vm / RT: 0.24994 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.503e+01 0.656 9.632e+00 1.063e+01 1.002e+00
H2O(g) -0.90 1.251e-01 0.257 1.700e-02 2.045e-02 3.460e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.366e+00 1.366e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 16.182 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01918
Volume (L) = 1.10546
Activity of water = 0.977
Ionic strength = 8.187e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.366e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.15
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.109715e+02
Total O = 5.821720e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.187e-04 7.938e-04 -3.087 -3.100 -0.013 0.00
OH- 1.362e-11 1.319e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.760 -129.760 0.000 32.22
C(4) 1.366e+00
CO2 1.365e+00 1.366e+00 0.135 0.135 0.000 29.36
HCO3- 8.187e-04 7.930e-04 -3.087 -3.101 -0.014 24.77
CO3-2 5.752e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.176e-09
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.656.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.58e-02 liters/mole
P * Vm / RT: 0.22830 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.500e+01 0.655 1.063e+01 1.164e+01 1.002e+00
H2O(g) -0.87 1.362e-01 0.236 2.045e-02 2.439e-02 3.930e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.364e+00 1.363e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 16.182 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01915
Volume (L) = 1.10521
Activity of water = 0.977
Ionic strength = 8.181e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.364e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.14
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.109637e+02
Total O = 5.820857e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.180e-04 7.932e-04 -3.087 -3.101 -0.013 0.00
OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.87
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.760 -129.760 0.000 32.22
C(4) 1.364e+00
CO2 1.363e+00 1.363e+00 0.135 0.135 0.000 29.36
HCO3- 8.181e-04 7.924e-04 -3.087 -3.101 -0.014 24.77
CO3-2 5.752e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.176e-09
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 65.0 atm, phi 0.655.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.89e-02 liters/mole
P * Vm / RT: 0.21010 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.497e+01 0.655 1.164e+01 1.264e+01 1.002e+00
H2O(g) -0.83 1.482e-01 0.217 2.439e-02 2.882e-02 4.439e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.362e+00 1.361e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 16.182 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01912
Volume (L) = 1.10496
Activity of water = 0.977
Ionic strength = 8.174e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.362e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.12
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.109548e+02
Total O = 5.819957e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.174e-04 7.926e-04 -3.088 -3.101 -0.013 0.00
OH- 1.365e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22
C(4) 1.362e+00
CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 29.36
HCO3- 8.174e-04 7.918e-04 -3.088 -3.101 -0.014 24.77
CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.177e-09
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 65.0 atm, phi 0.655.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.31e-02 liters/mole
P * Vm / RT: 0.19457 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.493e+01 0.654 1.264e+01 1.364e+01 1.002e+00
H2O(g) -0.79 1.609e-01 0.200 2.882e-02 3.381e-02 4.983e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.360e+00 1.359e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 16.181 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 315
Density (g/cm3) = 1.01910
Volume (L) = 1.10473
Activity of water = 0.977
Ionic strength = 8.169e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.360e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.10
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.109448e+02
Total O = 5.819096e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.169e-04 7.921e-04 -3.088 -3.101 -0.013 0.00
OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.87
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22
C(4) 1.360e+00
CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 29.36
HCO3- 8.169e-04 7.913e-04 -3.088 -3.102 -0.014 24.77
CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.177e-09
O2 1.088e-09 1.089e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.07 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.81e-02 liters/mole
P * Vm / RT: 0.18117 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.490e+01 0.654 1.364e+01 1.464e+01 1.001e+00
H2O(g) -0.76 1.745e-01 0.184 3.381e-02 3.937e-02 5.560e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.359e+00 1.358e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 16.181 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 315
Density (g/cm3) = 1.01909
Volume (L) = 1.10456
Activity of water = 0.977
Ionic strength = 8.166e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.359e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.07
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.109337e+02
Total O = 5.818351e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.166e-04 7.918e-04 -3.088 -3.101 -0.013 0.00
OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.87
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22
C(4) 1.359e+00
CO2 1.358e+00 1.359e+00 0.133 0.133 0.000 29.36
HCO3- 8.166e-04 7.910e-04 -3.088 -3.102 -0.014 24.77
CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
O(0) 2.177e-09
O2 1.088e-09 1.089e-09 -8.963 -8.963 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654.
H2(g) -38.61 -41.75 -3.13 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184.
O2(g) -6.04 -8.96 -2.93 O2
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 70.61 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.38e-02 liters/mole
P * Vm / RT: 0.18412 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.85 7.041e+01 0.612 1.464e+01 1.563e+01 9.891e-01
H2O(g) -0.69 2.034e-01 0.159 3.937e-02 4.516e-02 5.797e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.370e+00 1.369e+00
----------------------------Description of solution----------------------------
pH = 3.099 Charge balance
pe = 16.184 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01945
Volume (L) = 1.10506
Activity of water = 0.977
Ionic strength = 8.221e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.370e+00
Temperature (deg C) = 25.00
Pressure (atm) = 70.61
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Total H = 1.109221e+02
Total O = 5.819959e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.221e-04 7.970e-04 -3.085 -3.099 -0.013 0.00
OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.85
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22
C(4) 1.370e+00
CO2 1.370e+00 1.370e+00 0.137 0.137 0.000 29.39
HCO3- 8.221e-04 7.962e-04 -3.085 -3.099 -0.014 24.78
CO3-2 5.791e-11 5.096e-11 -10.237 -10.293 -0.055 -4.81
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.751 -41.750 0.000 28.57
O(0) 2.177e-09
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.30
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 71 atm)
CH4(g) -126.88 -129.76 -2.88 CH4
CO2(g) 1.63 0.14 -1.50 CO2 Pressure 70.4 atm, phi 0.612.
H2(g) -38.61 -41.75 -3.14 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159.
O2(g) -6.03 -8.96 -2.93 O2
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 80.46 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.00e-02 liters/mole
P * Vm / RT: 0.19734 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.90 8.021e+01 0.551 1.563e+01 1.661e+01 9.823e-01
H2O(g) -0.61 2.476e-01 0.131 4.516e-02 5.128e-02 6.113e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.388e+00 1.387e+00
----------------------------Description of solution----------------------------
pH = 3.094 Charge balance
pe = 16.189 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 321
Density (g/cm3) = 1.02007
Volume (L) = 1.10590
Activity of water = 0.976
Ionic strength = 8.312e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.388e+00
Temperature (deg C) = 25.00
Pressure (atm) = 80.46
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Total H = 1.109099e+02
Total O = 5.822882e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.312e-04 8.058e-04 -3.080 -3.094 -0.013 0.00
OH- 1.360e-11 1.317e-11 -10.866 -10.881 -0.014 -3.82
H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.01
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22
C(4) 1.388e+00
CO2 1.387e+00 1.388e+00 0.142 0.142 0.000 29.43
HCO3- 8.312e-04 8.050e-04 -3.080 -3.094 -0.014 24.79
CO3-2 5.862e-11 5.156e-11 -10.232 -10.288 -0.056 -4.71
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.755 -41.755 0.000 28.57
O(0) 2.177e-09
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.28
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 80 atm)
CH4(g) -126.87 -129.76 -2.89 CH4
CO2(g) 1.65 0.14 -1.50 CO2 Pressure 80.2 atm, phi 0.551.
H2(g) -38.61 -41.76 -3.14 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131.
O2(g) -6.03 -8.96 -2.94 O2
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 94.76 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.67e-02 liters/mole
P * Vm / RT: 0.21947 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.445e+01 0.484 1.661e+01 1.759e+01 9.768e-01
H2O(g) -0.51 3.098e-01 0.106 5.128e-02 5.770e-02 6.419e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.412e+00 1.410e+00
----------------------------Description of solution----------------------------
pH = 3.087 Charge balance
pe = 16.195 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 326
Density (g/cm3) = 1.02093
Volume (L) = 1.10696
Activity of water = 0.976
Ionic strength = 8.438e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.412e+00
Temperature (deg C) = 25.00
Pressure (atm) = 94.76
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.108970e+02
Total O = 5.826871e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.438e-04 8.178e-04 -3.074 -3.087 -0.014 0.00
OH- 1.357e-11 1.313e-11 -10.867 -10.882 -0.014 -3.77
H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22
C(4) 1.412e+00
CO2 1.411e+00 1.411e+00 0.149 0.150 0.000 29.49
HCO3- 8.438e-04 8.170e-04 -3.074 -3.088 -0.014 24.80
CO3-2 5.966e-11 5.243e-11 -10.224 -10.280 -0.056 -4.56
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.762 -41.762 0.000 28.56
O(0) 2.178e-09
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 95 atm)
CH4(g) -126.86 -129.76 -2.90 CH4
CO2(g) 1.66 0.15 -1.51 CO2 Pressure 94.5 atm, phi 0.484.
H2(g) -38.61 -41.76 -3.15 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106.
O2(g) -6.02 -8.96 -2.94 O2
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 114.55 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.37e-02 liters/mole
P * Vm / RT: 0.25138 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.142e+02 0.419 1.759e+01 1.856e+01 9.711e-01
H2O(g) -0.40 3.957e-01 0.084 5.770e-02 6.435e-02 6.649e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.441e+00 1.439e+00
----------------------------Description of solution----------------------------
pH = 3.079 Charge balance
pe = 16.203 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 332
Density (g/cm3) = 1.02206
Volume (L) = 1.10824
Activity of water = 0.975
Ionic strength = 8.604e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.441e+00
Temperature (deg C) = 25.00
Pressure (atm) = 114.55
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Total H = 1.108837e+02
Total O = 5.831992e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.604e-04 8.337e-04 -3.065 -3.079 -0.014 0.00
OH- 1.354e-11 1.310e-11 -10.868 -10.883 -0.014 -3.70
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22
C(4) 1.441e+00
CO2 1.440e+00 1.440e+00 0.158 0.158 0.000 29.56
HCO3- 8.604e-04 8.328e-04 -3.065 -3.079 -0.014 24.82
CO3-2 6.111e-11 5.364e-11 -10.214 -10.270 -0.057 -4.37
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.771 -41.771 0.000 28.55
O(0) 2.178e-09
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.24
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 115 atm)
CH4(g) -126.85 -129.76 -2.91 CH4
CO2(g) 1.68 0.16 -1.52 CO2 Pressure 114.2 atm, phi 0.419.
H2(g) -38.61 -41.77 -3.16 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084.
O2(g) -6.01 -8.96 -2.95 O2
Reaction step 22.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 141.05 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.10e-02 liters/mole
P * Vm / RT: 0.29419 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.15 1.405e+02 0.360 1.856e+01 1.953e+01 9.650e-01
H2O(g) -0.29 5.120e-01 0.066 6.435e-02 7.113e-02 6.786e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.476e+00 1.474e+00
----------------------------Description of solution----------------------------
pH = 3.068 Charge balance
pe = 16.213 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 340
Density (g/cm3) = 1.02353
Volume (L) = 1.10972
Activity of water = 0.975
Ionic strength = 8.818e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.476e+00
Temperature (deg C) = 25.00
Pressure (atm) = 141.05
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.108702e+02
Total O = 5.838306e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.818e-04 8.542e-04 -3.055 -3.068 -0.014 0.00
OH- 1.352e-11 1.307e-11 -10.869 -10.884 -0.015 -3.61
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.96
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.765 -129.764 0.000 32.22
C(4) 1.476e+00
CO2 1.475e+00 1.475e+00 0.169 0.169 0.000 29.67
HCO3- 8.818e-04 8.532e-04 -3.055 -3.069 -0.014 24.85
CO3-2 6.307e-11 5.529e-11 -10.200 -10.257 -0.057 -4.11
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.784 -41.783 0.000 28.54
O(0) 2.178e-09
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.20
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 141 atm)
CH4(g) -126.84 -129.76 -2.92 CH4
CO2(g) 1.70 0.17 -1.54 CO2 Pressure 140.5 atm, phi 0.360.
H2(g) -38.61 -41.78 -3.17 H2
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066.
O2(g) -6.00 -8.96 -2.97 O2
Reaction step 23.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 175.72 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.86e-02 liters/mole
P * Vm / RT: 0.34929 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.24 1.751e+02 0.310 1.953e+01 2.048e+01 9.588e-01
H2O(g) -0.18 6.661e-01 0.052 7.113e-02 7.794e-02 6.809e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.517e+00 1.515e+00
----------------------------Description of solution----------------------------
pH = 3.055 Charge balance
pe = 16.225 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 351
Density (g/cm3) = 1.02537
Volume (L) = 1.11134
Activity of water = 0.974
Ionic strength = 9.089e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.517e+00
Temperature (deg C) = 25.00
Pressure (atm) = 175.72
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.108566e+02
Total O = 5.845859e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.089e-04 8.801e-04 -3.041 -3.055 -0.014 0.00
OH- 1.351e-11 1.306e-11 -10.869 -10.884 -0.015 -3.49
H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 17.93
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.769 -129.769 0.000 32.22
C(4) 1.517e+00
CO2 1.516e+00 1.517e+00 0.181 0.181 0.000 29.80
HCO3- 9.089e-04 8.791e-04 -3.041 -3.056 -0.014 24.88
CO3-2 6.568e-11 5.748e-11 -10.183 -10.240 -0.058 -3.77
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.800 -41.800 0.000 28.53
O(0) 2.178e-09
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.15
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 176 atm)
CH4(g) -126.83 -129.77 -2.94 CH4
CO2(g) 1.73 0.18 -1.55 CO2 Pressure 175.1 atm, phi 0.310.
H2(g) -38.61 -41.80 -3.19 H2
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052.
O2(g) -5.98 -8.96 -2.99 O2
Reaction step 24.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 220.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.65e-02 liters/mole
P * Vm / RT: 0.41844 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.195e+02 0.270 2.048e+01 2.144e+01 9.526e-01
H2O(g) -0.06 8.665e-01 0.041 7.794e-02 8.464e-02 6.697e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.565e+00 1.563e+00
----------------------------Description of solution----------------------------
pH = 3.040 Charge balance
pe = 16.240 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 364
Density (g/cm3) = 1.02764
Volume (L) = 1.11306
Activity of water = 0.973
Ionic strength = 9.430e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.565e+00
Temperature (deg C) = 25.00
Pressure (atm) = 220.33
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.108432e+02
Total O = 5.854676e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.430e-04 9.126e-04 -3.026 -3.040 -0.014 0.00
OH- 1.352e-11 1.306e-11 -10.869 -10.884 -0.015 -3.34
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.89
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.777 -129.777 0.000 32.22
C(4) 1.565e+00
CO2 1.564e+00 1.564e+00 0.194 0.194 0.000 29.97
HCO3- 9.430e-04 9.116e-04 -3.026 -3.040 -0.015 24.92
CO3-2 6.911e-11 6.036e-11 -10.160 -10.219 -0.059 -3.36
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.820 -41.820 0.000 28.51
O(0) 2.179e-09
O2 1.089e-09 1.090e-09 -8.963 -8.963 0.000 30.09
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 220 atm)
CH4(g) -126.81 -129.78 -2.97 CH4
CO2(g) 1.77 0.19 -1.58 CO2 Pressure 219.5 atm, phi 0.270.
H2(g) -38.61 -41.82 -3.21 H2
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041.
O2(g) -5.95 -8.96 -3.01 O2
Reaction step 25.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 277.08 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.45e-02 liters/mole
P * Vm / RT: 0.50390 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.760e+02 0.238 2.144e+01 2.238e+01 9.465e-01
H2O(g) 0.05 1.123e+00 0.033 8.464e-02 9.107e-02 6.427e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.619e+00 1.616e+00
----------------------------Description of solution----------------------------
pH = 3.021 Charge balance
pe = 16.258 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 380
Density (g/cm3) = 1.03040
Volume (L) = 1.11480
Activity of water = 0.972
Ionic strength = 9.856e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.619e+00
Temperature (deg C) = 25.00
Pressure (atm) = 277.08
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.108303e+02
Total O = 5.864733e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.856e-04 9.534e-04 -3.006 -3.021 -0.014 0.00
OH- 1.355e-11 1.309e-11 -10.868 -10.883 -0.015 -3.16
H2O 5.551e+01 9.725e-01 1.744 -0.012 0.000 17.85
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.789 -129.789 0.000 32.22
C(4) 1.619e+00
CO2 1.618e+00 1.618e+00 0.209 0.209 0.000 30.18
HCO3- 9.856e-04 9.522e-04 -3.006 -3.021 -0.015 24.98
CO3-2 7.359e-11 6.411e-11 -10.133 -10.193 -0.060 -2.84
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.847 -41.846 0.000 28.48
O(0) 2.179e-09
O2 1.089e-09 1.090e-09 -8.963 -8.963 0.000 30.02
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 277 atm)
CH4(g) -126.79 -129.79 -3.00 CH4
CO2(g) 1.82 0.21 -1.61 CO2 Pressure 276.0 atm, phi 0.238.
H2(g) -38.61 -41.85 -3.24 H2
H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033.
O2(g) -5.92 -8.96 -3.04 O2
Reaction step 26.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 348.75 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.27e-02 liters/mole
P * Vm / RT: 0.60859 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.54 3.473e+02 0.215 2.238e+01 2.332e+01 9.410e-01
H2O(g) 0.16 1.445e+00 0.027 9.107e-02 9.704e-02 5.974e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.678e+00 1.675e+00
----------------------------Description of solution----------------------------
pH = 2.998 Charge balance
pe = 16.279 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 401
Density (g/cm3) = 1.03372
Volume (L) = 1.11642
Activity of water = 0.971
Ionic strength = 1.039e-03
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.678e+00
Temperature (deg C) = 25.00
Pressure (atm) = 348.75
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.108184e+02
Total O = 5.875930e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.039e-03 1.004e-03 -2.983 -2.998 -0.015 0.00
OH- 1.362e-11 1.314e-11 -10.866 -10.881 -0.016 -2.93
H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.80
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.806 -129.806 0.000 32.22
C(4) 1.678e+00
CO2 1.677e+00 1.677e+00 0.225 0.225 0.000 30.43
HCO3- 1.039e-03 1.003e-03 -2.983 -2.999 -0.015 25.04
CO3-2 7.943e-11 6.899e-11 -10.100 -10.161 -0.061 -2.20
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.880 -41.879 0.000 28.46
O(0) 2.179e-09
O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.93
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 349 atm)
CH4(g) -126.76 -129.81 -3.04 CH4
CO2(g) 1.87 0.22 -1.65 CO2 Pressure 347.3 atm, phi 0.215.
H2(g) -38.60 -41.88 -3.28 H2
H2O(g) -1.41 -0.01 1.39 H2O Pressure 1.4 atm, phi 0.027.
O2(g) -5.89 -8.96 -3.08 O2
Reaction step 27.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 438.95 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.10e-02 liters/mole
P * Vm / RT: 0.73638 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.64 4.371e+02 0.200 2.332e+01 2.426e+01 9.368e-01
H2O(g) 0.27 1.844e+00 0.023 9.704e-02 1.024e-01 5.311e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.742e+00 1.738e+00
----------------------------Description of solution----------------------------
pH = 2.971 Charge balance
pe = 16.304 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 426
Density (g/cm3) = 1.03768
Volume (L) = 1.11773
Activity of water = 0.970
Ionic strength = 1.107e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.742e+00
Temperature (deg C) = 25.00
Pressure (atm) = 438.95
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108077e+02
Total O = 5.888039e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.107e-03 1.069e-03 -2.956 -2.971 -0.015 0.00
OH- 1.374e-11 1.324e-11 -10.862 -10.878 -0.016 -2.67
H2O 5.551e+01 9.704e-01 1.744 -0.013 0.000 17.73
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.830 -129.830 0.000 32.22
C(4) 1.742e+00
CO2 1.740e+00 1.741e+00 0.241 0.241 0.000 30.72
HCO3- 1.107e-03 1.067e-03 -2.956 -2.972 -0.016 25.12
CO3-2 8.707e-11 7.535e-11 -10.060 -10.123 -0.063 -1.44
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.921 -41.921 0.000 28.42
O(0) 2.179e-09
O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.83
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 439 atm)
CH4(g) -126.74 -129.83 -3.09 CH4
CO2(g) 1.94 0.24 -1.70 CO2 Pressure 437.1 atm, phi 0.200.
H2(g) -38.60 -41.92 -3.32 H2
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.8 atm, phi 0.023.
O2(g) -5.84 -8.96 -3.12 O2
Reaction step 28.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 552.61 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.95e-02 liters/mole
P * Vm / RT: 0.89263 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.74 5.503e+02 0.191 2.426e+01 2.520e+01 9.349e-01
H2O(g) 0.37 2.331e+00 0.019 1.024e-01 1.068e-01 4.402e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.807e+00 1.803e+00
----------------------------Description of solution----------------------------
pH = 2.939 Charge balance
pe = 16.333 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 459
Density (g/cm3) = 1.04238
Volume (L) = 1.11843
Activity of water = 0.969
Ionic strength = 1.193e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.807e+00
Temperature (deg C) = 25.00
Pressure (atm) = 552.61
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.107989e+02
Total O = 5.900625e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.193e-03 1.151e-03 -2.923 -2.939 -0.016 0.00
OH- 1.390e-11 1.338e-11 -10.857 -10.874 -0.017 -2.35
H2O 5.551e+01 9.693e-01 1.744 -0.014 0.000 17.65
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -129.863 -129.862 0.000 32.22
C(4) 1.807e+00
CO2 1.806e+00 1.806e+00 0.257 0.257 0.000 31.07
HCO3- 1.193e-03 1.149e-03 -2.923 -2.940 -0.016 25.22
CO3-2 9.713e-11 8.369e-11 -10.013 -10.077 -0.065 -0.53
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.973 -41.973 0.000 28.38
O(0) 2.180e-09
O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.71
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 553 atm)
CH4(g) -126.70 -129.86 -3.16 CH4
CO2(g) 2.02 0.26 -1.77 CO2 Pressure 550.3 atm, phi 0.191.
H2(g) -38.59 -41.97 -3.38 H2
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019.
O2(g) -5.78 -8.96 -3.18 O2
------------------
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 1.000 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 (uS/cm, 50 oC) = 0
Density (g/cm3) = 0.98799
Volume (L) = 1.01207
Activity of water = 1.000
Ionic strength = 2.341e-07
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg 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
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 17.05 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.44e+00 liters/mole
P * Vm / RT: 0.92366 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.23 1.691e+01 0.928 0.000e+00 6.903e-01 6.903e-01
H2O(g) -0.85 1.399e-01 0.873 4.591e-03 5.712e-03 1.120e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.097e-01 3.097e-01
----------------------------Description of solution----------------------------
pH = 3.396 Charge balance
pe = 12.513 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 260
Density (g/cm3) = 0.99462
Volume (L) = 1.03427
Activity of water = 0.995
Ionic strength = 4.110e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 3.097e-01
Temperature (deg C) = 50.00
Pressure (atm) = 17.05
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.110010e+02
Total O = 5.611990e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.110e-04 4.014e-04 -3.386 -3.396 -0.010 0.00
OH- 1.409e-10 1.375e-10 -9.851 -9.862 -0.011 -3.83
H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.22
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -106.641 -106.641 0.000 32.22
C(4) 3.097e-01
CO2 3.093e-01 3.094e-01 -0.510 -0.510 0.000 24.93
HCO3- 4.110e-04 4.012e-04 -3.386 -3.397 -0.010 25.77
CO3-2 7.507e-11 6.819e-11 -10.125 -10.166 -0.042 -5.97
H(0) 1.680e-35
H2 8.399e-36 8.400e-36 -35.076 -35.076 0.000 28.58
O(0) 3.148e-15
O2 1.574e-15 1.574e-15 -14.803 -14.803 0.000 31.89
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 17 atm)
CH4(g) -103.64 -106.64 -3.00 CH4
CO2(g) 1.20 -0.51 -1.71 CO2 Pressure 16.9 atm, phi 0.928.
H2(g) -31.93 -35.08 -3.14 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873.
O2(g) -11.76 -14.80 -3.04 O2
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 32.82 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.86e-01 liters/mole
P * Vm / RT: 0.84857 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.51 3.266e+01 0.864 6.903e-01 1.451e+00 7.611e-01
H2O(g) -0.79 1.614e-01 0.761 5.712e-03 7.175e-03 1.463e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.486e-01 5.486e-01
----------------------------Description of solution----------------------------
pH = 3.271 Charge balance
pe = 2.107 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 347
Density (g/cm3) = 0.99969
Volume (L) = 1.05122
Activity of water = 0.991
Ionic strength = 5.507e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 5.486e-01
Temperature (deg C) = 50.00
Pressure (atm) = 32.82
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.109981e+02
Total O = 5.659619e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.507e-04 5.361e-04 -3.259 -3.271 -0.012 0.00
OH- 1.068e-10 1.039e-10 -9.971 -9.984 -0.012 -3.84
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.21
C(-4) 7.124e-23
CH4 7.124e-23 7.125e-23 -22.147 -22.147 0.000 32.22
C(4) 5.486e-01
CO2 5.481e-01 5.482e-01 -0.261 -0.261 0.000 25.10
HCO3- 5.507e-04 5.357e-04 -3.259 -3.271 -0.012 25.80
CO3-2 7.759e-11 6.946e-11 -10.110 -10.158 -0.048 -5.79
H(0) 1.910e-14
H2 9.551e-15 9.552e-15 -14.020 -14.020 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.932 -56.932 0.000 31.85
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 33 atm)
CH4(g) -19.14 -22.15 -3.00 CH4
CO2(g) 1.45 -0.26 -1.71 CO2 Pressure 32.7 atm, phi 0.864.
H2(g) -10.87 -14.02 -3.15 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761.
O2(g) -53.89 -56.93 -3.05 O2
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 46.98 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.38e-01 liters/mole
P * Vm / RT: 0.77580 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.67 4.679e+01 0.809 1.451e+00 2.274e+00 8.230e-01
H2O(g) -0.73 1.861e-01 0.665 7.175e-03 9.048e-03 1.874e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.257e-01 7.255e-01
----------------------------Description of solution----------------------------
pH = 3.209 Charge balance
pe = 2.080 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 401
Density (g/cm3) = 1.00345
Volume (L) = 1.06365
Activity of water = 0.988
Ionic strength = 6.367e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.257e-01
Temperature (deg C) = 50.00
Pressure (atm) = 46.98
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.109943e+02
Total O = 5.694827e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.367e-04 6.186e-04 -3.196 -3.209 -0.013 0.00
OH- 9.357e-11 9.079e-11 -10.029 -10.042 -0.013 -3.86
H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.20
C(-4) 4.737e-22
CH4 4.737e-22 4.737e-22 -21.325 -21.324 0.000 32.22
C(4) 7.257e-01
CO2 7.250e-01 7.251e-01 -0.140 -0.140 0.000 25.25
HCO3- 6.367e-04 6.181e-04 -3.196 -3.209 -0.013 25.82
CO3-2 7.951e-11 7.062e-11 -10.100 -10.151 -0.051 -5.63
H(0) 2.829e-14
H2 1.414e-14 1.415e-14 -13.849 -13.849 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.288 -57.288 0.000 31.82
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 47 atm)
CH4(g) -18.31 -21.32 -3.01 CH4
CO2(g) 1.58 -0.14 -1.72 CO2 Pressure 46.8 atm, phi 0.809.
H2(g) -10.69 -13.85 -3.16 H2
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665.
O2(g) -54.23 -57.29 -3.05 O2
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 59.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.17e-01 liters/mole
P * Vm / RT: 0.70708 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.77 5.902e+01 0.762 2.274e+00 3.148e+00 8.733e-01
H2O(g) -0.67 2.138e-01 0.582 9.048e-03 1.140e-02 2.353e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.524e-01 8.522e-01
----------------------------Description of solution----------------------------
pH = 3.172 Charge balance
pe = 2.158 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 436
Density (g/cm3) = 1.00617
Volume (L) = 1.07245
Activity of water = 0.985
Ionic strength = 6.930e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 8.524e-01
Temperature (deg C) = 50.00
Pressure (atm) = 59.24
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.109896e+02
Total O = 5.719922e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.930e-04 6.726e-04 -3.159 -3.172 -0.013 0.00
OH- 8.686e-11 8.418e-11 -10.061 -10.075 -0.014 -3.87
H2O 5.551e+01 9.855e-01 1.744 -0.006 0.000 18.19
C(-4) 2.563e-22
CH4 2.563e-22 2.564e-22 -21.591 -21.591 0.000 32.22
C(4) 8.524e-01
CO2 8.517e-01 8.518e-01 -0.070 -0.070 0.000 25.38
HCO3- 6.930e-04 6.720e-04 -3.159 -3.173 -0.013 25.84
CO3-2 8.103e-11 7.163e-11 -10.091 -10.145 -0.054 -5.49
H(0) 2.309e-14
H2 1.154e-14 1.154e-14 -13.938 -13.938 0.000 28.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.124 -57.124 0.000 31.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 59 atm)
CH4(g) -18.57 -21.59 -3.02 CH4
CO2(g) 1.65 -0.07 -1.72 CO2 Pressure 59.0 atm, phi 0.762.
H2(g) -10.77 -13.94 -3.16 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.582.
O2(g) -54.06 -57.12 -3.06 O2
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 69.53 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.45e-01 liters/mole
P * Vm / RT: 0.64367 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.84 6.929e+01 0.724 3.148e+00 4.059e+00 9.117e-01
H2O(g) -0.61 2.440e-01 0.513 1.140e-02 1.429e-02 2.893e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.408e-01 9.405e-01
----------------------------Description of solution----------------------------
pH = 3.150 Charge balance
pe = 2.208 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 460
Density (g/cm3) = 1.00809
Volume (L) = 1.07850
Activity of water = 0.984
Ionic strength = 7.307e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 9.408e-01
Temperature (deg C) = 50.00
Pressure (atm) = 69.53
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.109838e+02
Total O = 5.737297e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.307e-04 7.086e-04 -3.136 -3.150 -0.013 0.00
OH- 8.310e-11 8.047e-11 -10.080 -10.094 -0.014 -3.88
H2O 5.551e+01 9.840e-01 1.744 -0.007 0.000 18.18
C(-4) 1.701e-22
CH4 1.701e-22 1.702e-22 -21.769 -21.769 0.000 32.22
C(4) 9.408e-01
CO2 9.400e-01 9.402e-01 -0.027 -0.027 0.000 25.48
HCO3- 7.307e-04 7.079e-04 -3.136 -3.150 -0.014 25.85
CO3-2 8.225e-11 7.248e-11 -10.085 -10.140 -0.055 -5.38
H(0) 2.017e-14
H2 1.009e-14 1.009e-14 -13.996 -13.996 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.017 -57.017 0.000 31.77
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 70 atm)
CH4(g) -18.75 -21.77 -3.02 CH4
CO2(g) 1.70 -0.03 -1.73 CO2 Pressure 69.3 atm, phi 0.724.
H2(g) -10.83 -14.00 -3.17 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513.
O2(g) -53.95 -57.02 -3.07 O2
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 78.00 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.99e-01 liters/mole
P * Vm / RT: 0.58632 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.89 7.772e+01 0.693 4.059e+00 4.999e+00 9.393e-01
H2O(g) -0.56 2.765e-01 0.455 1.429e-02 1.778e-02 3.487e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.002e+00 1.001e+00
----------------------------Description of solution----------------------------
pH = 3.135 Charge balance
pe = 1.983 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 476
Density (g/cm3) = 1.00945
Volume (L) = 1.08258
Activity of water = 0.983
Ionic strength = 7.561e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.002e+00
Temperature (deg C) = 50.00
Pressure (atm) = 78.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.109769e+02
Total O = 5.749082e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.561e-04 7.329e-04 -3.121 -3.135 -0.014 0.00
OH- 8.086e-11 7.827e-11 -10.092 -10.106 -0.014 -3.89
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.17
C(-4) 1.464e-20
CH4 1.464e-20 1.465e-20 -19.834 -19.834 0.000 32.22
C(4) 1.002e+00
CO2 1.001e+00 1.001e+00 0.000 0.000 0.000 25.57
HCO3- 7.561e-04 7.322e-04 -3.121 -3.135 -0.014 25.87
CO3-2 8.323e-11 7.319e-11 -10.080 -10.136 -0.056 -5.29
H(0) 6.011e-14
H2 3.006e-14 3.006e-14 -13.522 -13.522 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.973 -57.973 0.000 31.75
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 78 atm)
CH4(g) -16.81 -19.83 -3.03 CH4
CO2(g) 1.73 0.00 -1.73 CO2 Pressure 77.7 atm, phi 0.693.
H2(g) -10.35 -13.52 -3.17 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455.
O2(g) -54.90 -57.97 -3.07 O2
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 84.89 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.67e-01 liters/mole
P * Vm / RT: 0.53540 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.93 8.458e+01 0.668 4.999e+00 5.957e+00 9.584e-01
H2O(g) -0.51 3.110e-01 0.406 1.778e-02 2.191e-02 4.127e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.043e+00 1.043e+00
----------------------------Description of solution----------------------------
pH = 3.125 Charge balance
pe = 2.028 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 487
Density (g/cm3) = 1.01040
Volume (L) = 1.08532
Activity of water = 0.982
Ionic strength = 7.735e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.043e+00
Temperature (deg C) = 50.00
Pressure (atm) = 84.89
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109686e+02
Total O = 5.756994e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.735e-04 7.496e-04 -3.112 -3.125 -0.014 0.00
OH- 7.949e-11 7.691e-11 -10.100 -10.114 -0.014 -3.90
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.17
C(-4) 7.877e-21
CH4 7.877e-21 7.878e-21 -20.104 -20.104 0.000 32.22
C(4) 1.043e+00
CO2 1.042e+00 1.043e+00 0.018 0.018 0.000 25.64
HCO3- 7.735e-04 7.488e-04 -3.112 -3.126 -0.014 25.88
CO3-2 8.400e-11 7.377e-11 -10.076 -10.132 -0.056 -5.21
H(0) 5.070e-14
H2 2.535e-14 2.536e-14 -13.596 -13.596 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.832 -57.832 0.000 31.74
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 85 atm)
CH4(g) -17.07 -20.10 -3.03 CH4
CO2(g) 1.75 0.02 -1.73 CO2 Pressure 84.6 atm, phi 0.668.
H2(g) -10.42 -13.60 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406.
O2(g) -54.76 -57.83 -3.07 O2
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 90.55 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.44e-01 liters/mole
P * Vm / RT: 0.49099 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.96 9.020e+01 0.648 5.957e+00 6.928e+00 9.709e-01
H2O(g) -0.46 3.478e-01 0.364 2.191e-02 2.671e-02 4.806e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.072e+00 1.072e+00
----------------------------Description of solution----------------------------
pH = 3.118 Charge balance
pe = 2.076 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 494
Density (g/cm3) = 1.01109
Volume (L) = 1.08717
Activity of water = 0.982
Ionic strength = 7.858e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.072e+00
Temperature (deg C) = 50.00
Pressure (atm) = 90.55
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.109590e+02
Total O = 5.762331e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.858e-04 7.613e-04 -3.105 -3.118 -0.014 0.00
OH- 7.862e-11 7.604e-11 -10.104 -10.119 -0.014 -3.90
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.16
C(-4) 3.759e-21
CH4 3.759e-21 3.760e-21 -20.425 -20.425 0.000 32.22
C(4) 1.072e+00
CO2 1.072e+00 1.072e+00 0.030 0.030 0.000 25.70
HCO3- 7.858e-04 7.606e-04 -3.105 -3.119 -0.014 25.88
CO3-2 8.462e-11 7.425e-11 -10.073 -10.129 -0.057 -5.15
H(0) 4.168e-14
H2 2.084e-14 2.084e-14 -13.681 -13.681 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.667 -57.667 0.000 31.72
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 91 atm)
CH4(g) -17.39 -20.42 -3.04 CH4
CO2(g) 1.77 0.03 -1.74 CO2 Pressure 90.2 atm, phi 0.648.
H2(g) -10.50 -13.68 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.364.
O2(g) -54.59 -57.67 -3.08 O2
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 95.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.26e-01 liters/mole
P * Vm / RT: 0.45307 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.499e+01 0.630 6.928e+00 7.907e+00 9.787e-01
H2O(g) -0.41 3.872e-01 0.328 2.671e-02 3.223e-02 5.516e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.094e+00 1.093e+00
----------------------------Description of solution----------------------------
pH = 3.113 Charge balance
pe = 2.250 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 500
Density (g/cm3) = 1.01162
Volume (L) = 1.08846
Activity of water = 0.981
Ionic strength = 7.950e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.094e+00
Temperature (deg C) = 50.00
Pressure (atm) = 95.38
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.109480e+02
Total O = 5.766036e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.950e-04 7.701e-04 -3.100 -3.113 -0.014 0.00
OH- 7.802e-11 7.546e-11 -10.108 -10.122 -0.015 -3.91
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.16
C(-4) 1.692e-22
CH4 1.692e-22 1.693e-22 -21.772 -21.771 0.000 32.22
C(4) 1.094e+00
CO2 1.093e+00 1.093e+00 0.039 0.039 0.000 25.75
HCO3- 7.950e-04 7.693e-04 -3.100 -3.114 -0.014 25.89
CO3-2 8.514e-11 7.466e-11 -10.070 -10.127 -0.057 -5.10
H(0) 1.904e-14
H2 9.519e-15 9.521e-15 -14.021 -14.021 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.991 -56.991 0.000 31.71
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 95 atm)
CH4(g) -18.73 -21.77 -3.04 CH4
CO2(g) 1.78 0.04 -1.74 CO2 Pressure 95.0 atm, phi 0.630.
H2(g) -10.84 -14.02 -3.18 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328.
O2(g) -53.91 -56.99 -3.08 O2
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 99.80 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.12e-01 liters/mole
P * Vm / RT: 0.42154 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.00 9.937e+01 0.615 7.907e+00 8.890e+00 9.832e-01
H2O(g) -0.37 4.301e-01 0.296 3.223e-02 3.848e-02 6.246e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.111e+00 1.110e+00
----------------------------Description of solution----------------------------
pH = 3.110 Charge balance
pe = 2.175 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 505
Density (g/cm3) = 1.01205
Volume (L) = 1.08943
Activity of water = 0.981
Ionic strength = 8.024e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.111e+00
Temperature (deg C) = 50.00
Pressure (atm) = 99.80
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.109355e+02
Total O = 5.768781e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.024e-04 7.771e-04 -3.096 -3.110 -0.014 0.00
OH- 7.759e-11 7.502e-11 -10.110 -10.125 -0.015 -3.91
H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.16
C(-4) 7.337e-22
CH4 7.337e-22 7.338e-22 -21.134 -21.134 0.000 32.22
C(4) 1.111e+00
CO2 1.110e+00 1.110e+00 0.045 0.045 0.000 25.79
HCO3- 8.024e-04 7.763e-04 -3.096 -3.110 -0.014 25.90
CO3-2 8.562e-11 7.503e-11 -10.067 -10.125 -0.057 -5.06
H(0) 2.728e-14
H2 1.364e-14 1.364e-14 -13.865 -13.865 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.307 -57.307 0.000 31.70
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 100 atm)
CH4(g) -18.09 -21.13 -3.04 CH4
CO2(g) 1.79 0.05 -1.74 CO2 Pressure 99.4 atm, phi 0.615.
H2(g) -10.68 -13.87 -3.18 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296.
O2(g) -54.23 -57.31 -3.08 O2
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 104.26 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.01e-01 liters/mole
P * Vm / RT: 0.39632 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.02 1.038e+02 0.599 8.890e+00 9.875e+00 9.852e-01
H2O(g) -0.32 4.778e-01 0.267 3.848e-02 4.546e-02 6.988e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.126e+00 1.125e+00
----------------------------Description of solution----------------------------
pH = 3.106 Charge balance
pe = 2.127 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 509
Density (g/cm3) = 1.01245
Volume (L) = 1.09024
Activity of water = 0.981
Ionic strength = 8.090e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.126e+00
Temperature (deg C) = 50.00
Pressure (atm) = 104.26
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.109215e+02
Total O = 5.771047e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.090e-04 7.835e-04 -3.092 -3.106 -0.014 0.00
OH- 7.723e-11 7.467e-11 -10.112 -10.127 -0.015 -3.92
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15
C(-4) 1.898e-21
CH4 1.898e-21 1.899e-21 -20.722 -20.722 0.000 32.22
C(4) 1.126e+00
CO2 1.125e+00 1.125e+00 0.051 0.051 0.000 25.84
HCO3- 8.090e-04 7.827e-04 -3.092 -3.106 -0.014 25.90
CO3-2 8.609e-11 7.541e-11 -10.065 -10.123 -0.058 -5.01
H(0) 3.437e-14
H2 1.719e-14 1.719e-14 -13.765 -13.765 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.512 -57.512 0.000 31.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 104 atm)
CH4(g) -17.68 -20.72 -3.04 CH4
CO2(g) 1.79 0.05 -1.74 CO2 Pressure 103.8 atm, phi 0.599.
H2(g) -10.58 -13.76 -3.18 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.267.
O2(g) -54.43 -57.51 -3.08 O2
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 109.22 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.16e-02 liters/mole
P * Vm / RT: 0.37738 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.04 1.087e+02 0.582 9.875e+00 1.086e+01 9.855e-01
H2O(g) -0.27 5.323e-01 0.241 4.546e-02 5.319e-02 7.729e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.140e+00 1.139e+00
----------------------------Description of solution----------------------------
pH = 3.102 Charge balance
pe = 2.059 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 513
Density (g/cm3) = 1.01286
Volume (L) = 1.09100
Activity of water = 0.981
Ionic strength = 8.157e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.140e+00
Temperature (deg C) = 50.00
Pressure (atm) = 109.22
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.109060e+02
Total O = 5.773180e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.157e-04 7.899e-04 -3.088 -3.102 -0.014 0.00
OH- 7.691e-11 7.436e-11 -10.114 -10.129 -0.015 -3.92
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.15
C(-4) 7.160e-21
CH4 7.160e-21 7.161e-21 -20.145 -20.145 0.000 32.22
C(4) 1.140e+00
CO2 1.140e+00 1.140e+00 0.057 0.057 0.000 25.89
HCO3- 8.157e-04 7.891e-04 -3.088 -3.103 -0.014 25.91
CO3-2 8.662e-11 7.583e-11 -10.062 -10.120 -0.058 -4.96
H(0) 4.758e-14
H2 2.379e-14 2.379e-14 -13.624 -13.624 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.799 -57.799 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 109 atm)
CH4(g) -17.10 -20.15 -3.04 CH4
CO2(g) 1.80 0.06 -1.74 CO2 Pressure 108.7 atm, phi 0.582.
H2(g) -10.44 -13.62 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241.
O2(g) -54.71 -57.80 -3.09 O2
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 115.17 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.40e-02 liters/mole
P * Vm / RT: 0.36477 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.146e+02 0.563 1.086e+01 1.185e+01 9.845e-01
H2O(g) -0.22 5.963e-01 0.216 5.319e-02 6.165e-02 8.456e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.156e+00 1.155e+00
----------------------------Description of solution----------------------------
pH = 3.099 Charge balance
pe = 2.138 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 518
Density (g/cm3) = 1.01332
Volume (L) = 1.09178
Activity of water = 0.980
Ionic strength = 8.231e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.156e+00
Temperature (deg C) = 50.00
Pressure (atm) = 115.17
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.108891e+02
Total O = 5.775434e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.231e-04 7.969e-04 -3.085 -3.099 -0.014 0.00
OH- 7.661e-11 7.405e-11 -10.116 -10.130 -0.015 -3.93
H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.14
C(-4) 1.818e-21
CH4 1.818e-21 1.818e-21 -20.740 -20.740 0.000 32.22
C(4) 1.156e+00
CO2 1.155e+00 1.156e+00 0.063 0.063 0.000 25.95
HCO3- 8.231e-04 7.961e-04 -3.085 -3.099 -0.014 25.92
CO3-2 8.724e-11 7.634e-11 -10.059 -10.117 -0.058 -4.89
H(0) 3.352e-14
H2 1.676e-14 1.676e-14 -13.776 -13.776 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.500 -57.500 0.000 31.67
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 115 atm)
CH4(g) -17.69 -20.74 -3.05 CH4
CO2(g) 1.81 0.06 -1.75 CO2 Pressure 114.6 atm, phi 0.563.
H2(g) -10.59 -13.78 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216.
O2(g) -54.41 -57.50 -3.09 O2
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 122.65 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.75e-02 liters/mole
P * Vm / RT: 0.35859 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.09 1.220e+02 0.542 1.185e+01 1.283e+01 9.826e-01
H2O(g) -0.17 6.733e-01 0.192 6.165e-02 7.080e-02 9.153e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.174e+00 1.172e+00
----------------------------Description of solution----------------------------
pH = 3.094 Charge balance
pe = 2.025 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 523
Density (g/cm3) = 1.01385
Volume (L) = 1.09264
Activity of water = 0.980
Ionic strength = 8.316e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.174e+00
Temperature (deg C) = 50.00
Pressure (atm) = 122.65
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108708e+02
Total O = 5.778006e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.316e-04 8.050e-04 -3.080 -3.094 -0.014 0.00
OH- 7.630e-11 7.374e-11 -10.117 -10.132 -0.015 -3.93
H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.14
C(-4) 1.566e-20
CH4 1.566e-20 1.566e-20 -19.805 -19.805 0.000 32.22
C(4) 1.174e+00
CO2 1.173e+00 1.173e+00 0.069 0.069 0.000 26.02
HCO3- 8.316e-04 8.042e-04 -3.080 -3.095 -0.015 25.93
CO3-2 8.803e-11 7.698e-11 -10.055 -10.114 -0.058 -4.82
H(0) 5.690e-14
H2 2.845e-14 2.846e-14 -13.546 -13.546 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.966 -57.966 0.000 31.65
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 123 atm)
CH4(g) -16.75 -19.81 -3.05 CH4
CO2(g) 1.82 0.07 -1.75 CO2 Pressure 122.0 atm, phi 0.542.
H2(g) -10.35 -13.55 -3.19 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192.
O2(g) -54.87 -57.97 -3.09 O2
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 132.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.20e-02 liters/mole
P * Vm / RT: 0.35906 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.12 1.315e+02 0.516 1.283e+01 1.381e+01 9.799e-01
H2O(g) -0.11 7.675e-01 0.169 7.080e-02 8.060e-02 9.802e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.194e+00 1.192e+00
----------------------------Description of solution----------------------------
pH = 3.089 Charge balance
pe = 2.152 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 529
Density (g/cm3) = 1.01449
Volume (L) = 1.09362
Activity of water = 0.980
Ionic strength = 8.417e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.194e+00
Temperature (deg C) = 50.00
Pressure (atm) = 132.24
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.108512e+02
Total O = 5.781050e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00
OH- 7.598e-11 7.342e-11 -10.119 -10.134 -0.015 -3.94
H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.13
C(-4) 1.692e-21
CH4 1.692e-21 1.692e-21 -20.772 -20.771 0.000 32.22
C(4) 1.194e+00
CO2 1.193e+00 1.194e+00 0.077 0.077 0.000 26.12
HCO3- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 25.94
CO3-2 8.904e-11 7.781e-11 -10.050 -10.109 -0.059 -4.72
H(0) 3.226e-14
H2 1.613e-14 1.614e-14 -13.792 -13.792 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.482 -57.482 0.000 31.63
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 132 atm)
CH4(g) -17.71 -20.77 -3.06 CH4
CO2(g) 1.83 0.08 -1.75 CO2 Pressure 131.5 atm, phi 0.516.
H2(g) -10.59 -13.79 -3.20 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.169.
O2(g) -54.38 -57.48 -3.10 O2
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 144.57 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.72e-02 liters/mole
P * Vm / RT: 0.36651 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.16 1.437e+02 0.488 1.381e+01 1.478e+01 9.766e-01
H2O(g) -0.05 8.843e-01 0.148 8.060e-02 9.099e-02 1.038e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.218e+00 1.216e+00
----------------------------Description of solution----------------------------
pH = 3.083 Charge balance
pe = 2.004 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 537
Density (g/cm3) = 1.01527
Volume (L) = 1.09475
Activity of water = 0.979
Ionic strength = 8.538e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.218e+00
Temperature (deg C) = 50.00
Pressure (atm) = 144.57
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 61
Total H = 1.108305e+02
Total O = 5.784698e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.538e-04 8.263e-04 -3.069 -3.083 -0.014 0.00
OH- 7.568e-11 7.311e-11 -10.121 -10.136 -0.015 -3.96
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.12
C(-4) 2.851e-20
CH4 2.851e-20 2.851e-20 -19.545 -19.545 0.000 32.22
C(4) 1.218e+00
CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 26.24
HCO3- 8.538e-04 8.254e-04 -3.069 -3.083 -0.015 25.96
CO3-2 9.034e-11 7.888e-11 -10.044 -10.103 -0.059 -4.59
H(0) 6.448e-14
H2 3.224e-14 3.225e-14 -13.492 -13.492 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.095 -58.094 0.000 31.61
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 145 atm)
CH4(g) -16.48 -19.54 -3.06 CH4
CO2(g) 1.85 0.09 -1.76 CO2 Pressure 143.7 atm, phi 0.488.
H2(g) -10.29 -13.49 -3.20 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148.
O2(g) -54.99 -58.09 -3.10 O2
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 160.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.31e-02 liters/mole
P * Vm / RT: 0.38137 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.727e-01
H2O(g) 0.01 1.030e+00 0.129 9.099e-02 1.019e-01 1.088e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.245e+00 1.243e+00
----------------------------Description of solution----------------------------
pH = 3.076 Charge balance
pe = 2.049 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 546
Density (g/cm3) = 1.01620
Volume (L) = 1.09604
Activity of water = 0.979
Ionic strength = 8.685e-04
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.245e+00
Temperature (deg C) = 50.00
Pressure (atm) = 160.38
Electrical balance (eq) = -1.212e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 55
Total H = 1.108087e+02
Total O = 5.789062e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.685e-04 8.403e-04 -3.061 -3.076 -0.014 0.00
OH- 7.539e-11 7.281e-11 -10.123 -10.138 -0.015 -3.97
H2O 5.551e+01 9.788e-01 1.744 -0.009 0.000 18.11
C(-4) 1.446e-20
CH4 1.446e-20 1.446e-20 -19.840 -19.840 0.000 32.22
C(4) 1.245e+00
CO2 1.245e+00 1.245e+00 0.095 0.095 0.000 26.39
HCO3- 8.685e-04 8.393e-04 -3.061 -3.076 -0.015 25.98
CO3-2 9.201e-11 8.026e-11 -10.036 -10.096 -0.059 -4.43
H(0) 5.351e-14
H2 2.676e-14 2.676e-14 -13.573 -13.572 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.947 -57.946 0.000 31.58
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 160 atm)
CH4(g) -16.77 -19.84 -3.07 CH4
CO2(g) 1.86 0.10 -1.77 CO2 Pressure 159.3 atm, phi 0.457.
H2(g) -10.36 -13.57 -3.21 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129.
O2(g) -54.83 -57.95 -3.11 O2
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 180.49 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.94e-02 liters/mole
P * Vm / RT: 0.40422 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.25 1.793e+02 0.426 1.576e+01 1.673e+01 9.685e-01
H2O(g) 0.08 1.213e+00 0.111 1.019e-01 1.131e-01 1.126e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.277e+00 1.275e+00
----------------------------Description of solution----------------------------
pH = 3.067 Charge balance
pe = 2.197 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 557
Density (g/cm3) = 1.01733
Volume (L) = 1.09751
Activity of water = 0.978
Ionic strength = 8.862e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.277e+00
Temperature (deg C) = 50.00
Pressure (atm) = 180.49
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 71
Total H = 1.107862e+02
Total O = 5.794242e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.862e-04 8.571e-04 -3.052 -3.067 -0.014 0.00
OH- 7.513e-11 7.254e-11 -10.124 -10.139 -0.015 -3.99
H2O 5.551e+01 9.783e-01 1.744 -0.010 0.000 18.09
C(-4) 1.091e-21
CH4 1.091e-21 1.091e-21 -20.962 -20.962 0.000 32.22
C(4) 1.277e+00
CO2 1.276e+00 1.277e+00 0.106 0.106 0.000 26.58
HCO3- 8.862e-04 8.562e-04 -3.052 -3.067 -0.015 26.00
CO3-2 9.415e-11 8.203e-11 -10.026 -10.086 -0.060 -4.23
H(0) 2.747e-14
H2 1.374e-14 1.374e-14 -13.862 -13.862 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.385 -57.385 0.000 31.53
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 180 atm)
CH4(g) -17.88 -20.96 -3.08 CH4
CO2(g) 1.88 0.11 -1.78 CO2 Pressure 179.3 atm, phi 0.426.
H2(g) -10.64 -13.86 -3.22 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111.
O2(g) -54.26 -57.39 -3.12 O2
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 205.87 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.61e-02 liters/mole
P * Vm / RT: 0.43581 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.31 2.044e+02 0.395 1.673e+01 1.769e+01 9.639e-01
H2O(g) 0.16 1.440e+00 0.095 1.131e-01 1.246e-01 1.150e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.314e+00 1.311e+00
----------------------------Description of solution----------------------------
pH = 3.057 Charge balance
pe = 2.214 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 570
Density (g/cm3) = 1.01868
Volume (L) = 1.09915
Activity of water = 0.978
Ionic strength = 9.075e-04
Mass of water (kg) = 9.977e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.314e+00
Temperature (deg C) = 50.00
Pressure (atm) = 205.87
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 80
Total H = 1.107632e+02
Total O = 5.800319e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.075e-04 8.775e-04 -3.042 -3.057 -0.015 0.00
OH- 7.494e-11 7.233e-11 -10.125 -10.141 -0.015 -4.01
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.07
C(-4) 9.586e-22
CH4 9.586e-22 9.588e-22 -21.018 -21.018 0.000 32.22
C(4) 1.314e+00
CO2 1.313e+00 1.313e+00 0.118 0.118 0.000 26.82
HCO3- 9.075e-04 8.765e-04 -3.042 -3.057 -0.015 26.04
CO3-2 9.688e-11 8.430e-11 -10.014 -10.074 -0.060 -3.98
H(0) 2.594e-14
H2 1.297e-14 1.297e-14 -13.887 -13.887 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.357 -57.357 0.000 31.48
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 206 atm)
CH4(g) -17.92 -21.02 -3.10 CH4
CO2(g) 1.91 0.12 -1.79 CO2 Pressure 204.4 atm, phi 0.395.
H2(g) -10.65 -13.89 -3.23 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095.
O2(g) -54.22 -57.36 -3.14 O2
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 237.64 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.32e-02 liters/mole
P * Vm / RT: 0.47707 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.37 2.359e+02 0.365 1.769e+01 1.865e+01 9.590e-01
H2O(g) 0.24 1.723e+00 0.081 1.246e-01 1.362e-01 1.158e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.355e+00 1.352e+00
----------------------------Description of solution----------------------------
pH = 3.045 Charge balance
pe = 2.103 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 586
Density (g/cm3) = 1.02027
Volume (L) = 1.10097
Activity of water = 0.977
Ionic strength = 9.331e-04
Mass of water (kg) = 9.975e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.355e+00
Temperature (deg C) = 50.00
Pressure (atm) = 237.64
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 90
Total H = 1.107400e+02
Total O = 5.807356e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.331e-04 9.019e-04 -3.030 -3.045 -0.015 0.00
OH- 7.485e-11 7.221e-11 -10.126 -10.141 -0.016 -4.04
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05
C(-4) 9.084e-21
CH4 9.084e-21 9.086e-21 -20.042 -20.042 0.000 32.22
C(4) 1.355e+00
CO2 1.354e+00 1.354e+00 0.132 0.132 0.000 27.11
HCO3- 9.331e-04 9.008e-04 -3.030 -3.045 -0.015 26.08
CO3-2 1.003e-10 8.717e-11 -9.998 -10.060 -0.061 -3.67
H(0) 4.415e-14
H2 2.208e-14 2.208e-14 -13.656 -13.656 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.847 -57.847 0.000 31.42
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 238 atm)
CH4(g) -16.93 -20.04 -3.11 CH4
CO2(g) 1.94 0.13 -1.80 CO2 Pressure 235.9 atm, phi 0.365.
H2(g) -10.41 -13.66 -3.25 H2
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081.
O2(g) -54.70 -57.85 -3.15 O2
Reaction step 22.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 277.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.06e-02 liters/mole
P * Vm / RT: 0.52918 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.751e+02 0.339 1.865e+01 1.960e+01 9.542e-01
H2O(g) 0.32 2.072e+00 0.069 1.362e-01 1.477e-01 1.147e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.401e+00 1.398e+00
----------------------------Description of solution----------------------------
pH = 3.031 Charge balance
pe = 2.226 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 606
Density (g/cm3) = 1.02213
Volume (L) = 1.10293
Activity of water = 0.976
Ionic strength = 9.639e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.401e+00
Temperature (deg C) = 50.00
Pressure (atm) = 277.14
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.107171e+02
Total O = 5.815378e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.639e-04 9.313e-04 -3.016 -3.031 -0.015 0.00
OH- 7.489e-11 7.222e-11 -10.126 -10.141 -0.016 -4.08
H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.02
C(-4) 1.202e-21
CH4 1.202e-21 1.202e-21 -20.920 -20.920 0.000 32.22
C(4) 1.401e+00
CO2 1.400e+00 1.401e+00 0.146 0.146 0.000 27.47
HCO3- 9.639e-04 9.302e-04 -3.016 -3.031 -0.015 26.12
CO3-2 1.047e-10 9.081e-11 -9.980 -10.042 -0.062 -3.29
H(0) 2.567e-14
H2 1.283e-14 1.284e-14 -13.892 -13.892 0.000 28.47
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.410 -57.410 0.000 31.34
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 277 atm)
CH4(g) -17.79 -20.92 -3.13 CH4
CO2(g) 1.97 0.15 -1.82 CO2 Pressure 275.1 atm, phi 0.339.
H2(g) -10.63 -13.89 -3.27 H2
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069.
O2(g) -54.24 -57.41 -3.17 O2
Reaction step 23.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 326.03 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.83e-02 liters/mole
P * Vm / RT: 0.59364 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.51 3.235e+02 0.316 1.960e+01 2.055e+01 9.496e-01
H2O(g) 0.40 2.500e+00 0.059 1.477e-01 1.588e-01 1.114e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.452e+00 1.448e+00
----------------------------Description of solution----------------------------
pH = 3.015 Charge balance
pe = 2.174 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 629
Density (g/cm3) = 1.02429
Volume (L) = 1.10499
Activity of water = 0.975
Ionic strength = 1.001e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.452e+00
Temperature (deg C) = 50.00
Pressure (atm) = 326.03
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.106948e+02
Total O = 5.824352e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.001e-03 9.667e-04 -3.000 -3.015 -0.015 0.00
OH- 7.513e-11 7.241e-11 -10.124 -10.140 -0.016 -4.12
H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.98
C(-4) 4.069e-21
CH4 4.069e-21 4.070e-21 -20.390 -20.390 0.000 32.22
C(4) 1.452e+00
CO2 1.451e+00 1.452e+00 0.162 0.162 0.000 27.89
HCO3- 1.001e-03 9.654e-04 -3.000 -3.015 -0.016 26.18
CO3-2 1.103e-10 9.540e-11 -9.958 -10.020 -0.063 -2.84
H(0) 3.331e-14
H2 1.665e-14 1.666e-14 -13.779 -13.778 0.000 28.45
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.679 -57.679 0.000 31.25
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 326 atm)
CH4(g) -17.23 -20.39 -3.16 CH4
CO2(g) 2.01 0.16 -1.85 CO2 Pressure 323.5 atm, phi 0.316.
H2(g) -10.49 -13.78 -3.29 H2
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059.
O2(g) -54.48 -57.68 -3.20 O2
Reaction step 24.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 386.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.62e-02 liters/mole
P * Vm / RT: 0.67239 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.58 3.833e+02 0.297 2.055e+01 2.150e+01 9.457e-01
H2O(g) 0.48 3.020e+00 0.051 1.588e-01 1.694e-01 1.057e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.507e+00 1.502e+00
----------------------------Description of solution----------------------------
pH = 2.996 Charge balance
pe = 2.306 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 657
Density (g/cm3) = 1.02677
Volume (L) = 1.10706
Activity of water = 0.974
Ionic strength = 1.046e-03
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.507e+00
Temperature (deg C) = 50.00
Pressure (atm) = 386.33
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.106737e+02
Total O = 5.834157e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.046e-03 1.009e-03 -2.980 -2.996 -0.015 0.00
OH- 7.564e-11 7.285e-11 -10.121 -10.138 -0.016 -4.16
H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 17.94
C(-4) 4.832e-22
CH4 4.832e-22 4.833e-22 -21.316 -21.316 0.000 32.22
C(4) 1.507e+00
CO2 1.506e+00 1.506e+00 0.178 0.178 0.000 28.40
HCO3- 1.046e-03 1.008e-03 -2.980 -2.997 -0.016 26.26
CO3-2 1.173e-10 1.012e-10 -9.931 -9.995 -0.064 -2.29
H(0) 1.854e-14
H2 9.268e-15 9.270e-15 -14.033 -14.033 0.000 28.42
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.222 -57.222 0.000 31.14
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 386 atm)
CH4(g) -18.12 -21.32 -3.19 CH4
CO2(g) 2.06 0.18 -1.88 CO2 Pressure 383.3 atm, phi 0.297.
H2(g) -10.72 -14.03 -3.32 H2
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051.
O2(g) -54.00 -57.22 -3.23 O2
Reaction step 25.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 460.66 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.42e-02 liters/mole
P * Vm / RT: 0.76798 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.66 4.570e+02 0.283 2.150e+01 2.244e+01 9.433e-01
H2O(g) 0.56 3.647e+00 0.044 1.694e-01 1.791e-01 9.718e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.564e+00 1.559e+00
----------------------------Description of solution----------------------------
pH = 2.974 Charge balance
pe = 2.364 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 691
Density (g/cm3) = 1.02961
Volume (L) = 1.10896
Activity of water = 0.973
Ionic strength = 1.101e-03
Mass of water (kg) = 9.968e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 1.564e+00
Temperature (deg C) = 50.00
Pressure (atm) = 460.66
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.106542e+02
Total O = 5.844524e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.101e-03 1.061e-03 -2.958 -2.974 -0.016 0.00
OH- 7.652e-11 7.363e-11 -10.116 -10.133 -0.017 -4.22
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.89
C(-4) 2.337e-22
CH4 2.337e-22 2.338e-22 -21.631 -21.631 0.000 32.22
C(4) 1.564e+00
CO2 1.563e+00 1.563e+00 0.194 0.194 0.000 28.99
HCO3- 1.101e-03 1.060e-03 -2.958 -2.975 -0.016 26.34
CO3-2 1.262e-10 1.086e-10 -9.899 -9.964 -0.065 -1.64
H(0) 1.450e-14
H2 7.248e-15 7.250e-15 -14.140 -14.140 0.000 28.40
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.072 -57.072 0.000 31.01
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 461 atm)
CH4(g) -18.40 -21.63 -3.23 CH4
CO2(g) 2.11 0.19 -1.92 CO2 Pressure 457.0 atm, phi 0.283.
H2(g) -10.79 -14.14 -3.35 H2
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.6 atm, phi 0.044.
O2(g) -53.81 -57.07 -3.26 O2
Reaction step 26.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 552.51 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.24e-02 liters/mole
P * Vm / RT: 0.88391 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.74 5.481e+02 0.274 2.244e+01 2.338e+01 9.436e-01
H2O(g) 0.64 4.399e+00 0.039 1.791e-01 1.877e-01 8.555e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.621e+00 1.616e+00
----------------------------Description of solution----------------------------
pH = 2.949 Charge balance
pe = 2.155 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 733
Density (g/cm3) = 1.03283
Volume (L) = 1.11044
Activity of water = 0.972
Ionic strength = 1.168e-03
Mass of water (kg) = 9.966e-01
Total alkalinity (eq/kg) = 1.213e-09
Total CO2 (mol/kg) = 1.621e+00
Temperature (deg C) = 50.00
Pressure (atm) = 552.51
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 54
Total H = 1.106371e+02
Total O = 5.854957e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.168e-03 1.125e-03 -2.933 -2.949 -0.016 0.00
OH- 7.790e-11 7.490e-11 -10.108 -10.126 -0.017 -4.28
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 17.82
C(-4) 1.627e-20
CH4 1.627e-20 1.627e-20 -19.789 -19.789 0.000 32.22
C(4) 1.621e+00
CO2 1.620e+00 1.620e+00 0.209 0.210 0.000 29.69
HCO3- 1.168e-03 1.124e-03 -2.933 -2.949 -0.017 26.44
CO3-2 1.376e-10 1.180e-10 -9.861 -9.928 -0.067 -0.87
H(0) 3.874e-14
H2 1.937e-14 1.938e-14 -13.713 -13.713 0.000 28.37
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.004 -58.004 0.000 30.86
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 553 atm)
CH4(g) -16.51 -19.79 -3.28 CH4
CO2(g) 2.18 0.21 -1.97 CO2 Pressure 548.1 atm, phi 0.274.
H2(g) -10.32 -13.71 -3.39 H2
H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039.
O2(g) -54.70 -58.00 -3.31 O2
Reaction step 27.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 666.78 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.08e-02 liters/mole
P * Vm / RT: 1.02517 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.82 6.615e+02 0.272 2.338e+01 2.433e+01 9.483e-01
H2O(g) 0.72 5.293e+00 0.035 1.877e-01 1.947e-01 7.028e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.673e+00 1.667e+00
----------------------------Description of solution----------------------------
pH = 2.919 Charge balance
pe = 2.532 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 785
Density (g/cm3) = 1.03648
Volume (L) = 1.11105
Activity of water = 0.972
Ionic strength = 1.252e-03
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 1.213e-09
Total CO2 (mol/kg) = 1.673e+00
Temperature (deg C) = 50.00
Pressure (atm) = 666.78
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.106231e+02
Total O = 5.864604e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.252e-03 1.205e-03 -2.902 -2.919 -0.017 0.00
OH- 8.001e-11 7.684e-11 -10.097 -10.114 -0.018 -4.35
H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.74
C(-4) 2.436e-23
CH4 2.436e-23 2.437e-23 -22.613 -22.613 0.000 32.22
C(4) 1.673e+00
CO2 1.672e+00 1.672e+00 0.223 0.223 0.000 30.50
HCO3- 1.252e-03 1.203e-03 -2.902 -2.920 -0.017 26.57
CO3-2 1.524e-10 1.301e-10 -9.817 -9.886 -0.069 0.03
H(0) 6.933e-15
H2 3.466e-15 3.467e-15 -14.460 -14.460 0.000 28.33
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.607 -56.607 0.000 30.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 667 atm)
CH4(g) -19.27 -22.61 -3.34 CH4
CO2(g) 2.25 0.22 -2.03 CO2 Pressure 661.5 atm, phi 0.272.
H2(g) -11.01 -14.46 -3.45 H2
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035.
O2(g) -53.24 -56.61 -3.36 O2
Reaction step 28.
Using solution 1.
Using gas phase 1.
Using temperature 2.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 810.75 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.92e-02 liters/mole
P * Vm / RT: 1.19931 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.91 8.044e+02 0.278 2.433e+01 2.529e+01 9.603e-01
H2O(g) 0.80 6.352e+00 0.032 1.947e-01 1.997e-01 5.052e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.713e+00 1.707e+00
----------------------------Description of solution----------------------------
pH = 2.884 Charge balance
pe = 2.279 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 851
Density (g/cm3) = 1.04065
Volume (L) = 1.11006
Activity of water = 0.971
Ionic strength = 1.359e-03
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 1.212e-09
Total CO2 (mol/kg) = 1.713e+00
Temperature (deg C) = 50.00
Pressure (atm) = 810.75
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.106130e+02
Total O = 5.872035e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.359e-03 1.307e-03 -2.867 -2.884 -0.017 0.00
OH- 8.318e-11 7.978e-11 -10.080 -10.098 -0.018 -4.42
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.65
C(-4) 4.278e-21
CH4 4.278e-21 4.279e-21 -20.369 -20.369 0.000 32.22
C(4) 1.713e+00
CO2 1.712e+00 1.712e+00 0.233 0.234 0.000 31.44
HCO3- 1.359e-03 1.305e-03 -2.867 -2.885 -0.018 26.71
CO3-2 1.719e-10 1.460e-10 -9.765 -9.836 -0.071 1.11
H(0) 2.245e-14
H2 1.123e-14 1.123e-14 -13.950 -13.950 0.000 28.29
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.749 -57.749 0.000 30.48
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 811 atm)
CH4(g) -16.95 -20.37 -3.42 CH4
CO2(g) 2.35 0.23 -2.12 CO2 Pressure 804.4 atm, phi 0.278.
H2(g) -10.44 -13.95 -3.51 H2
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032.
O2(g) -54.31 -57.75 -3.43 O2
------------------
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: 7.51e+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 1.000 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 (uS/cm, 75 oC) = 0
Density (g/cm3) = 0.97481
Volume (L) = 1.02560
Activity of water = 1.000
Ionic strength = 4.534e-07
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg 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
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 20.25 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.31e+00 liters/mole
P * Vm / RT: 0.92868 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.30 1.981e+01 0.933 0.000e+00 7.468e-01 7.468e-01
H2O(g) -0.36 4.353e-01 0.875 1.332e-02 1.641e-02 3.083e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.532e-01 2.532e-01
----------------------------Description of solution----------------------------
pH = 3.458 Charge balance
pe = 10.777 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 326
Density (g/cm3) = 0.98111
Volume (L) = 1.04296
Activity of water = 0.996
Ionic strength = 3.564e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 2.532e-01
Temperature (deg C) = 75.00
Pressure (atm) = 20.25
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.109796e+02
Total O = 5.599615e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.564e-04 3.483e-04 -3.448 -3.458 -0.010 0.00
OH- 6.104e-10 5.960e-10 -9.214 -9.225 -0.010 -4.52
H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.46
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -96.291 -96.291 0.000 32.22
C(4) 2.532e-01
CO2 2.529e-01 2.529e-01 -0.597 -0.597 0.000 22.59
HCO3- 3.564e-04 3.481e-04 -3.448 -3.458 -0.010 25.69
CO3-2 8.435e-11 7.672e-11 -10.074 -10.115 -0.041 -9.87
H(0) 3.068e-32
H2 1.534e-32 1.534e-32 -31.814 -31.814 0.000 28.57
O(0) 2.232e-15
O2 1.116e-15 1.116e-15 -14.952 -14.952 0.000 32.93
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 20 atm)
CH4(g) -93.23 -96.29 -3.06 CH4
CO2(g) 1.27 -0.60 -1.86 CO2 Pressure 19.8 atm, phi 0.933.
H2(g) -28.67 -31.81 -3.14 H2
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875.
O2(g) -11.84 -14.95 -3.11 O2
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 38.68 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.37e-01 liters/mole
P * Vm / RT: 0.86262 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.58 3.818e+01 0.875 7.468e-01 1.549e+00 8.026e-01
H2O(g) -0.30 4.991e-01 0.769 1.641e-02 2.025e-02 3.844e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.508e-01 4.506e-01
----------------------------Description of solution----------------------------
pH = 3.331 Charge balance
pe = 2.026 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 437
Density (g/cm3) = 0.98599
Volume (L) = 1.05635
Activity of water = 0.992
Ionic strength = 4.789e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 4.508e-01
Temperature (deg C) = 75.00
Pressure (atm) = 38.68
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.109719e+02
Total O = 5.638717e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.789e-04 4.664e-04 -3.320 -3.331 -0.012 0.00
OH- 4.628e-10 4.502e-10 -9.335 -9.347 -0.012 -4.59
H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45
C(-4) 9.441e-26
CH4 9.441e-26 9.442e-26 -25.025 -25.025 0.000 32.22
C(4) 4.508e-01
CO2 4.503e-01 4.503e-01 -0.347 -0.346 0.000 22.86
HCO3- 4.789e-04 4.660e-04 -3.320 -3.332 -0.012 25.73
CO3-2 8.752e-11 7.847e-11 -10.058 -10.105 -0.047 -9.61
H(0) 1.719e-14
H2 8.594e-15 8.595e-15 -14.066 -14.066 0.000 28.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.467 -50.467 0.000 32.88
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 39 atm)
CH4(g) -21.95 -25.02 -3.07 CH4
CO2(g) 1.52 -0.35 -1.87 CO2 Pressure 38.2 atm, phi 0.875.
H2(g) -10.92 -14.07 -3.15 H2
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769.
O2(g) -47.35 -50.47 -3.12 O2
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 55.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.13e-01 liters/mole
P * Vm / RT: 0.80070 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.74 5.486e+01 0.825 1.549e+00 2.398e+00 8.489e-01
H2O(g) -0.24 5.708e-01 0.678 2.025e-02 2.495e-02 4.700e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.020e-01 6.017e-01
----------------------------Description of solution----------------------------
pH = 3.267 Charge balance
pe = 2.019 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 507
Density (g/cm3) = 0.98973
Volume (L) = 1.06647
Activity of water = 0.990
Ionic strength = 5.565e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 6.020e-01
Temperature (deg C) = 75.00
Pressure (atm) = 55.43
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109625e+02
Total O = 5.668472e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.565e-04 5.409e-04 -3.255 -3.267 -0.012 0.00
OH- 4.043e-10 3.925e-10 -9.393 -9.406 -0.013 -4.64
H2O 5.551e+01 9.898e-01 1.744 -0.004 0.000 18.43
C(-4) 4.553e-25
CH4 4.553e-25 4.553e-25 -24.342 -24.342 0.000 32.22
C(4) 6.020e-01
CO2 6.014e-01 6.015e-01 -0.221 -0.221 0.000 23.09
HCO3- 5.565e-04 5.404e-04 -3.255 -3.267 -0.013 25.76
CO3-2 9.003e-11 8.007e-11 -10.046 -10.097 -0.051 -9.38
H(0) 2.342e-14
H2 1.171e-14 1.171e-14 -13.931 -13.931 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.751 -50.751 0.000 32.83
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 55 atm)
CH4(g) -21.26 -24.34 -3.08 CH4
CO2(g) 1.66 -0.22 -1.88 CO2 Pressure 54.9 atm, phi 0.825.
H2(g) -10.77 -13.93 -3.16 H2
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.678.
O2(g) -47.63 -50.75 -3.13 O2
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 70.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.02e-01 liters/mole
P * Vm / RT: 0.74386 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.84 6.978e+01 0.782 2.398e+00 3.284e+00 8.855e-01
H2O(g) -0.19 6.502e-01 0.600 2.495e-02 3.059e-02 5.642e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.166e-01 7.162e-01
----------------------------Description of solution----------------------------
pH = 3.228 Charge balance
pe = 2.027 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 556
Density (g/cm3) = 0.99259
Volume (L) = 1.07403
Activity of water = 0.988
Ionic strength = 6.100e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.166e-01
Temperature (deg C) = 75.00
Pressure (atm) = 70.43
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.109512e+02
Total O = 5.690809e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.100e-04 5.921e-04 -3.215 -3.228 -0.013 0.00
OH- 3.736e-10 3.622e-10 -9.428 -9.441 -0.013 -4.69
H2O 5.551e+01 9.878e-01 1.744 -0.005 0.000 18.42
C(-4) 9.538e-25
CH4 9.538e-25 9.540e-25 -24.021 -24.020 0.000 32.22
C(4) 7.166e-01
CO2 7.160e-01 7.161e-01 -0.145 -0.145 0.000 23.30
HCO3- 6.100e-04 5.916e-04 -3.215 -3.228 -0.013 25.80
CO3-2 9.214e-11 8.153e-11 -10.036 -10.089 -0.053 -9.19
H(0) 2.671e-14
H2 1.335e-14 1.336e-14 -13.874 -13.874 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.879 -50.879 0.000 32.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 70 atm)
CH4(g) -20.93 -24.02 -3.09 CH4
CO2(g) 1.74 -0.15 -1.88 CO2 Pressure 69.8 atm, phi 0.782.
H2(g) -10.71 -13.87 -3.16 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.600.
O2(g) -47.75 -50.88 -3.13 O2
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 83.79 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.36e-01 liters/mole
P * Vm / RT: 0.69266 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.92 8.305e+01 0.745 3.284e+00 4.197e+00 9.133e-01
H2O(g) -0.13 7.371e-01 0.533 3.059e-02 3.725e-02 6.656e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.035e-01 8.030e-01
----------------------------Description of solution----------------------------
pH = 3.201 Charge balance
pe = 2.115 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 590
Density (g/cm3) = 0.99478
Volume (L) = 1.07966
Activity of water = 0.986
Ionic strength = 6.486e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.214e-09
Total CO2 (mol/kg) = 8.035e-01
Temperature (deg C) = 75.00
Pressure (atm) = 83.79
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.109379e+02
Total O = 5.707491e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.486e-04 6.290e-04 -3.188 -3.201 -0.013 0.00
OH- 3.553e-10 3.441e-10 -9.449 -9.463 -0.014 -4.73
H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41
C(-4) 3.367e-25
CH4 3.367e-25 3.368e-25 -24.473 -24.473 0.000 32.22
C(4) 8.035e-01
CO2 8.029e-01 8.030e-01 -0.095 -0.095 0.000 23.49
HCO3- 6.486e-04 6.285e-04 -3.188 -3.202 -0.014 25.82
CO3-2 9.395e-11 8.283e-11 -10.027 -10.082 -0.055 -9.01
H(0) 1.983e-14
H2 9.915e-15 9.916e-15 -14.004 -14.004 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.633 -50.633 0.000 32.75
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 84 atm)
CH4(g) -21.38 -24.47 -3.10 CH4
CO2(g) 1.79 -0.10 -1.89 CO2 Pressure 83.1 atm, phi 0.745.
H2(g) -10.84 -14.00 -3.17 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533.
O2(g) -47.49 -50.63 -3.14 O2
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 95.72 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.93e-01 liters/mole
P * Vm / RT: 0.64737 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.489e+01 0.714 4.197e+00 5.131e+00 9.336e-01
H2O(g) -0.08 8.318e-01 0.475 3.725e-02 4.498e-02 7.726e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.701e-01 8.694e-01
----------------------------Description of solution----------------------------
pH = 3.183 Charge balance
pe = 1.971 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 616
Density (g/cm3) = 0.99649
Volume (L) = 1.08387
Activity of water = 0.985
Ionic strength = 6.774e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 8.701e-01
Temperature (deg C) = 75.00
Pressure (atm) = 95.72
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.109225e+02
Total O = 5.719999e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.774e-04 6.566e-04 -3.169 -3.183 -0.014 0.00
OH- 3.436e-10 3.326e-10 -9.464 -9.478 -0.014 -4.77
H2O 5.551e+01 9.852e-01 1.744 -0.006 0.000 18.40
C(-4) 7.108e-24
CH4 7.108e-24 7.109e-24 -23.148 -23.148 0.000 32.22
C(4) 8.701e-01
CO2 8.694e-01 8.695e-01 -0.061 -0.061 0.000 23.65
HCO3- 6.774e-04 6.560e-04 -3.169 -3.183 -0.014 25.85
CO3-2 9.552e-11 8.401e-11 -10.020 -10.076 -0.056 -8.86
H(0) 4.134e-14
H2 2.067e-14 2.067e-14 -13.685 -13.685 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.281 -51.281 0.000 32.72
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 96 atm)
CH4(g) -20.05 -23.15 -3.10 CH4
CO2(g) 1.83 -0.06 -1.89 CO2 Pressure 94.9 atm, phi 0.714.
H2(g) -10.51 -13.68 -3.17 H2
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.475.
O2(g) -48.14 -51.28 -3.15 O2
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 106.53 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.63e-01 liters/mole
P * Vm / RT: 0.60808 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.02 1.056e+02 0.686 5.131e+00 6.079e+00 9.480e-01
H2O(g) -0.03 9.349e-01 0.426 4.498e-02 5.381e-02 8.837e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.222e-01 9.213e-01
----------------------------Description of solution----------------------------
pH = 3.169 Charge balance
pe = 1.982 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 637
Density (g/cm3) = 0.99785
Volume (L) = 1.08707
Activity of water = 0.984
Ionic strength = 6.997e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 9.222e-01
Temperature (deg C) = 75.00
Pressure (atm) = 106.53
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.109048e+02
Total O = 5.729509e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.997e-04 6.779e-04 -3.155 -3.169 -0.014 0.00
OH- 3.356e-10 3.247e-10 -9.474 -9.489 -0.014 -4.81
H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.39
C(-4) 7.838e-24
CH4 7.838e-24 7.839e-24 -23.106 -23.106 0.000 32.22
C(4) 9.222e-01
CO2 9.215e-01 9.217e-01 -0.035 -0.035 0.000 23.80
HCO3- 6.997e-04 6.772e-04 -3.155 -3.169 -0.014 25.87
CO3-2 9.693e-11 8.508e-11 -10.014 -10.070 -0.057 -8.72
H(0) 4.145e-14
H2 2.073e-14 2.073e-14 -13.683 -13.683 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.293 -51.293 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 107 atm)
CH4(g) -20.00 -23.11 -3.11 CH4
CO2(g) 1.86 -0.04 -1.90 CO2 Pressure 105.6 atm, phi 0.686.
H2(g) -10.50 -13.68 -3.18 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426.
O2(g) -48.14 -51.29 -3.15 O2
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 116.59 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.41e-01 liters/mole
P * Vm / RT: 0.57474 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.155e+02 0.662 6.079e+00 7.037e+00 9.580e-01
H2O(g) 0.02 1.047e+00 0.382 5.381e-02 6.379e-02 9.974e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.645e-01 9.634e-01
----------------------------Description of solution----------------------------
pH = 3.158 Charge balance
pe = 1.979 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 653
Density (g/cm3) = 0.99899
Volume (L) = 1.08957
Activity of water = 0.984
Ionic strength = 7.178e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 9.645e-01
Temperature (deg C) = 75.00
Pressure (atm) = 116.59
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108849e+02
Total O = 5.736920e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.178e-04 6.952e-04 -3.144 -3.158 -0.014 0.00
OH- 3.299e-10 3.190e-10 -9.482 -9.496 -0.015 -4.84
H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38
C(-4) 1.062e-23
CH4 1.062e-23 1.062e-23 -22.974 -22.974 0.000 32.22
C(4) 9.645e-01
CO2 9.638e-01 9.639e-01 -0.016 -0.016 0.000 23.93
HCO3- 7.178e-04 6.945e-04 -3.144 -3.158 -0.014 25.89
CO3-2 9.822e-11 8.608e-11 -10.008 -10.065 -0.057 -8.60
H(0) 4.393e-14
H2 2.197e-14 2.197e-14 -13.658 -13.658 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.352 -51.352 0.000 32.67
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 117 atm)
CH4(g) -19.86 -22.97 -3.11 CH4
CO2(g) 1.88 -0.02 -1.90 CO2 Pressure 115.5 atm, phi 0.662.
H2(g) -10.48 -13.66 -3.18 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382.
O2(g) -48.20 -51.35 -3.16 O2
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 126.27 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.24e-01 liters/mole
P * Vm / RT: 0.54727 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.10 1.251e+02 0.639 7.037e+00 8.001e+00 9.645e-01
H2O(g) 0.07 1.171e+00 0.344 6.379e-02 7.491e-02 1.112e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.000e+00 9.989e-01
----------------------------Description of solution----------------------------
pH = 3.149 Charge balance
pe = 2.072 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 667
Density (g/cm3) = 0.99997
Volume (L) = 1.09160
Activity of water = 0.983
Ionic strength = 7.331e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.000e+00
Temperature (deg C) = 75.00
Pressure (atm) = 126.27
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108626e+02
Total O = 5.742912e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.331e-04 7.099e-04 -3.135 -3.149 -0.014 0.00
OH- 3.255e-10 3.147e-10 -9.487 -9.502 -0.015 -4.87
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.38
C(-4) 2.306e-24
CH4 2.306e-24 2.307e-24 -23.637 -23.637 0.000 32.22
C(4) 1.000e+00
CO2 9.995e-01 9.997e-01 -0.000 -0.000 0.000 24.06
HCO3- 7.331e-04 7.091e-04 -3.135 -3.149 -0.014 25.90
CO3-2 9.945e-11 8.705e-11 -10.002 -10.060 -0.058 -8.48
H(0) 2.954e-14
H2 1.477e-14 1.477e-14 -13.831 -13.831 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.016 -51.016 0.000 32.64
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 126 atm)
CH4(g) -20.52 -23.64 -3.12 CH4
CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 125.1 atm, phi 0.639.
H2(g) -10.64 -13.83 -3.19 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344.
O2(g) -47.86 -51.02 -3.16 O2
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 136.00 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.10e-01 liters/mole
P * Vm / RT: 0.52563 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.13 1.347e+02 0.618 8.001e+00 8.970e+00 9.685e-01
H2O(g) 0.12 1.309e+00 0.309 7.491e-02 8.717e-02 1.226e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.032e+00 1.030e+00
----------------------------Description of solution----------------------------
pH = 3.141 Charge balance
pe = 2.101 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 679
Density (g/cm3) = 1.00088
Volume (L) = 1.09332
Activity of water = 0.982
Ionic strength = 7.470e-04
Mass of water (kg) = 9.984e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.032e+00
Temperature (deg C) = 75.00
Pressure (atm) = 136.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108381e+02
Total O = 5.747995e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.470e-04 7.231e-04 -3.127 -3.141 -0.014 0.00
OH- 3.221e-10 3.113e-10 -9.492 -9.507 -0.015 -4.90
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37
C(-4) 1.601e-24
CH4 1.601e-24 1.601e-24 -23.796 -23.796 0.000 32.22
C(4) 1.032e+00
CO2 1.031e+00 1.032e+00 0.013 0.013 0.000 24.19
HCO3- 7.470e-04 7.223e-04 -3.127 -3.141 -0.015 25.92
CO3-2 1.007e-10 8.803e-11 -9.997 -10.055 -0.058 -8.36
H(0) 2.658e-14
H2 1.329e-14 1.329e-14 -13.876 -13.876 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.932 -50.932 0.000 32.62
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 136 atm)
CH4(g) -20.67 -23.80 -3.12 CH4
CO2(g) 1.92 0.01 -1.91 CO2 Pressure 134.7 atm, phi 0.618.
H2(g) -10.69 -13.88 -3.19 H2
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309.
O2(g) -47.77 -50.93 -3.17 O2
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 146.23 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.96e-02 liters/mole
P * Vm / RT: 0.50976 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.16 1.448e+02 0.597 8.970e+00 9.940e+00 9.705e-01
H2O(g) 0.17 1.464e+00 0.278 8.717e-02 1.005e-01 1.338e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.062e+00 1.060e+00
----------------------------Description of solution----------------------------
pH = 3.133 Charge balance
pe = 2.028 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 691
Density (g/cm3) = 1.00175
Volume (L) = 1.09487
Activity of water = 0.982
Ionic strength = 7.602e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.062e+00
Temperature (deg C) = 75.00
Pressure (atm) = 146.23
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.108113e+02
Total O = 5.752554e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.602e-04 7.356e-04 -3.119 -3.133 -0.014 0.00
OH- 3.192e-10 3.084e-10 -9.496 -9.511 -0.015 -4.94
H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.36
C(-4) 7.030e-24
CH4 7.030e-24 7.031e-24 -23.153 -23.153 0.000 32.22
C(4) 1.062e+00
CO2 1.061e+00 1.061e+00 0.026 0.026 0.000 24.32
HCO3- 7.602e-04 7.349e-04 -3.119 -3.134 -0.015 25.94
CO3-2 1.020e-10 8.907e-11 -9.991 -10.050 -0.059 -8.23
H(0) 3.795e-14
H2 1.898e-14 1.898e-14 -13.722 -13.722 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.250 -51.250 0.000 32.59
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 146 atm)
CH4(g) -20.03 -23.15 -3.13 CH4
CO2(g) 1.94 0.03 -1.91 CO2 Pressure 144.8 atm, phi 0.597.
H2(g) -10.53 -13.72 -3.20 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278.
O2(g) -48.08 -51.25 -3.17 O2
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 157.41 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.07e-02 liters/mole
P * Vm / RT: 0.49971 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.19 1.558e+02 0.576 9.940e+00 1.091e+01 9.711e-01
H2O(g) 0.22 1.642e+00 0.250 1.005e-01 1.150e-01 1.444e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.091e+00 1.089e+00
----------------------------Description of solution----------------------------
pH = 3.126 Charge balance
pe = 2.101 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 703
Density (g/cm3) = 1.00262
Volume (L) = 1.09633
Activity of water = 0.981
Ionic strength = 7.733e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.091e+00
Temperature (deg C) = 75.00
Pressure (atm) = 157.41
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.107825e+02
Total O = 5.756887e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.733e-04 7.482e-04 -3.112 -3.126 -0.014 0.00
OH- 3.167e-10 3.059e-10 -9.499 -9.514 -0.015 -4.97
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.35
C(-4) 2.123e-24
CH4 2.123e-24 2.124e-24 -23.673 -23.673 0.000 32.22
C(4) 1.091e+00
CO2 1.090e+00 1.091e+00 0.038 0.038 0.000 24.47
HCO3- 7.733e-04 7.474e-04 -3.112 -3.126 -0.015 25.96
CO3-2 1.034e-10 9.021e-11 -9.986 -10.045 -0.059 -8.09
H(0) 2.774e-14
H2 1.387e-14 1.387e-14 -13.858 -13.858 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.988 -50.988 0.000 32.56
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 157 atm)
CH4(g) -20.54 -23.67 -3.13 CH4
CO2(g) 1.95 0.04 -1.92 CO2 Pressure 155.8 atm, phi 0.576.
H2(g) -10.66 -13.86 -3.20 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250.
O2(g) -47.81 -50.99 -3.18 O2
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 170.07 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.32e-02 liters/mole
P * Vm / RT: 0.49556 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.23 1.682e+02 0.555 1.091e+01 1.188e+01 9.706e-01
H2O(g) 0.27 1.847e+00 0.224 1.150e-01 1.304e-01 1.544e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.121e+00 1.118e+00
----------------------------Description of solution----------------------------
pH = 3.118 Charge balance
pe = 2.192 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 715
Density (g/cm3) = 1.00355
Volume (L) = 1.09777
Activity of water = 0.981
Ionic strength = 7.871e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.121e+00
Temperature (deg C) = 75.00
Pressure (atm) = 170.07
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.107516e+02
Total O = 5.761230e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.871e-04 7.613e-04 -3.104 -3.118 -0.014 0.00
OH- 3.144e-10 3.036e-10 -9.502 -9.518 -0.015 -5.01
H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.34
C(-4) 4.685e-25
CH4 4.685e-25 4.686e-25 -24.329 -24.329 0.000 32.22
C(4) 1.121e+00
CO2 1.120e+00 1.120e+00 0.049 0.049 0.000 24.63
HCO3- 7.871e-04 7.605e-04 -3.104 -3.119 -0.015 25.99
CO3-2 1.050e-10 9.151e-11 -9.979 -10.039 -0.060 -7.94
H(0) 1.873e-14
H2 9.366e-15 9.368e-15 -14.028 -14.028 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.53
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 170 atm)
CH4(g) -21.19 -24.33 -3.14 CH4
CO2(g) 1.97 0.05 -1.92 CO2 Pressure 168.2 atm, phi 0.555.
H2(g) -10.82 -14.03 -3.21 H2
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224.
O2(g) -47.48 -50.66 -3.18 O2
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 184.73 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.69e-02 liters/mole
P * Vm / RT: 0.49749 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.26 1.826e+02 0.533 1.188e+01 1.285e+01 9.691e-01
H2O(g) 0.32 2.086e+00 0.200 1.304e-01 1.468e-01 1.634e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.152e+00 1.149e+00
----------------------------Description of solution----------------------------
pH = 3.110 Charge balance
pe = 2.112 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 729
Density (g/cm3) = 1.00454
Volume (L) = 1.09925
Activity of water = 0.980
Ionic strength = 8.018e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.152e+00
Temperature (deg C) = 75.00
Pressure (atm) = 184.73
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.107189e+02
Total O = 5.765773e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.018e-04 7.754e-04 -3.096 -3.110 -0.015 0.00
OH- 3.124e-10 3.016e-10 -9.505 -9.521 -0.015 -5.05
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.33
C(-4) 2.378e-24
CH4 2.378e-24 2.378e-24 -23.624 -23.624 0.000 32.22
C(4) 1.152e+00
CO2 1.151e+00 1.152e+00 0.061 0.061 0.000 24.82
HCO3- 8.018e-04 7.746e-04 -3.096 -3.111 -0.015 26.01
CO3-2 1.068e-10 9.303e-11 -9.971 -10.031 -0.060 -7.77
H(0) 2.766e-14
H2 1.383e-14 1.383e-14 -13.859 -13.859 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.008 -51.008 0.000 32.49
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 185 atm)
CH4(g) -20.48 -23.62 -3.14 CH4
CO2(g) 1.99 0.06 -1.93 CO2 Pressure 182.6 atm, phi 0.533.
H2(g) -10.65 -13.86 -3.21 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200.
O2(g) -47.82 -51.01 -3.19 O2
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 202.03 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.15e-02 liters/mole
P * Vm / RT: 0.50577 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.30 1.997e+02 0.510 1.285e+01 1.382e+01 9.669e-01
H2O(g) 0.37 2.368e+00 0.178 1.468e-01 1.639e-01 1.711e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.186e+00 1.182e+00
----------------------------Description of solution----------------------------
pH = 3.102 Charge balance
pe = 1.935 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 743
Density (g/cm3) = 1.00564
Volume (L) = 1.10080
Activity of water = 0.980
Ionic strength = 8.181e-04
Mass of water (kg) = 9.970e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.186e+00
Temperature (deg C) = 75.00
Pressure (atm) = 202.03
Electrical balance (eq) = -1.212e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.106847e+02
Total O = 5.770674e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.181e-04 7.910e-04 -3.087 -3.102 -0.015 0.00
OH- 3.107e-10 2.998e-10 -9.508 -9.523 -0.015 -5.11
H2O 5.551e+01 9.798e-01 1.744 -0.009 0.000 18.32
C(-4) 7.268e-23
CH4 7.268e-23 7.269e-23 -22.139 -22.139 0.000 32.22
C(4) 1.186e+00
CO2 1.185e+00 1.185e+00 0.074 0.074 0.000 25.04
HCO3- 8.181e-04 7.901e-04 -3.087 -3.102 -0.015 26.04
CO3-2 1.090e-10 9.483e-11 -9.962 -10.023 -0.061 -7.56
H(0) 6.385e-14
H2 3.192e-14 3.193e-14 -13.496 -13.496 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.749 -51.749 0.000 32.45
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 202 atm)
CH4(g) -18.99 -22.14 -3.15 CH4
CO2(g) 2.01 0.07 -1.93 CO2 Pressure 199.7 atm, phi 0.510.
H2(g) -10.28 -13.50 -3.22 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178.
O2(g) -48.55 -51.75 -3.20 O2
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 222.62 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.68e-02 liters/mole
P * Vm / RT: 0.52076 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.199e+02 0.487 1.382e+01 1.478e+01 9.642e-01
H2O(g) 0.43 2.702e+00 0.158 1.639e-01 1.816e-01 1.773e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.222e+00 1.218e+00
----------------------------Description of solution----------------------------
pH = 3.092 Charge balance
pe = 1.863 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 760
Density (g/cm3) = 1.00687
Volume (L) = 1.10246
Activity of water = 0.979
Ionic strength = 8.364e-04
Mass of water (kg) = 9.967e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.222e+00
Temperature (deg C) = 75.00
Pressure (atm) = 222.62
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 68
Total H = 1.106492e+02
Total O = 5.776067e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.364e-04 8.084e-04 -3.078 -3.092 -0.015 0.00
OH- 3.091e-10 2.983e-10 -9.510 -9.525 -0.016 -5.17
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.30
C(-4) 3.250e-22
CH4 3.250e-22 3.251e-22 -21.488 -21.488 0.000 32.22
C(4) 1.222e+00
CO2 1.221e+00 1.221e+00 0.087 0.087 0.000 25.30
HCO3- 8.364e-04 8.075e-04 -3.078 -3.093 -0.015 26.08
CO3-2 1.117e-10 9.700e-11 -9.952 -10.013 -0.061 -7.32
H(0) 9.091e-14
H2 4.546e-14 4.547e-14 -13.342 -13.342 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.073 -52.073 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 223 atm)
CH4(g) -18.33 -21.49 -3.16 CH4
CO2(g) 2.03 0.09 -1.94 CO2 Pressure 219.9 atm, phi 0.487.
H2(g) -10.11 -13.34 -3.23 H2
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158.
O2(g) -48.87 -52.07 -3.21 O2
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 247.29 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.27e-02 liters/mole
P * Vm / RT: 0.54294 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.609e-01
H2O(g) 0.49 3.098e+00 0.140 1.816e-01 1.997e-01 1.815e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.262e+00 1.257e+00
----------------------------Description of solution----------------------------
pH = 3.082 Charge balance
pe = 1.901 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 779
Density (g/cm3) = 1.00824
Volume (L) = 1.10424
Activity of water = 0.979
Ionic strength = 8.572e-04
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.262e+00
Temperature (deg C) = 75.00
Pressure (atm) = 247.29
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 76
Total H = 1.106129e+02
Total O = 5.782063e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.572e-04 8.282e-04 -3.067 -3.082 -0.015 0.00
OH- 3.080e-10 2.970e-10 -9.511 -9.527 -0.016 -5.24
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.28
C(-4) 1.965e-22
CH4 1.965e-22 1.965e-22 -21.707 -21.707 0.000 32.22
C(4) 1.262e+00
CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 25.60
HCO3- 8.572e-04 8.273e-04 -3.067 -3.082 -0.015 26.13
CO3-2 1.149e-10 9.963e-11 -9.940 -10.002 -0.062 -7.03
H(0) 7.825e-14
H2 3.913e-14 3.914e-14 -13.408 -13.407 0.000 28.47
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.963 -51.963 0.000 32.34
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 247 atm)
CH4(g) -18.53 -21.71 -3.18 CH4
CO2(g) 2.05 0.10 -1.95 CO2 Pressure 244.2 atm, phi 0.464.
H2(g) -10.17 -13.41 -3.24 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140.
O2(g) -48.74 -51.96 -3.22 O2
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 276.93 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.91e-02 liters/mole
P * Vm / RT: 0.57294 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.734e+02 0.441 1.574e+01 1.670e+01 9.574e-01
H2O(g) 0.55 3.570e+00 0.123 1.997e-01 2.181e-01 1.836e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.305e+00 1.300e+00
----------------------------Description of solution----------------------------
pH = 3.070 Charge balance
pe = 1.928 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 800
Density (g/cm3) = 1.00978
Volume (L) = 1.10615
Activity of water = 0.978
Ionic strength = 8.811e-04
Mass of water (kg) = 9.961e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.305e+00
Temperature (deg C) = 75.00
Pressure (atm) = 276.93
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 84
Total H = 1.105762e+02
Total O = 5.788748e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.811e-04 8.509e-04 -3.055 -3.070 -0.015 0.00
OH- 3.072e-10 2.962e-10 -9.513 -9.528 -0.016 -5.33
H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.26
C(-4) 1.464e-22
CH4 1.464e-22 1.464e-22 -21.834 -21.834 0.000 32.22
C(4) 1.305e+00
CO2 1.304e+00 1.304e+00 0.115 0.115 0.000 25.96
HCO3- 8.811e-04 8.499e-04 -3.055 -3.071 -0.016 26.18
CO3-2 1.188e-10 1.028e-10 -9.925 -9.988 -0.063 -6.70
H(0) 7.070e-14
H2 3.535e-14 3.536e-14 -13.452 -13.452 0.000 28.45
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.899 -51.899 0.000 32.27
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 277 atm)
CH4(g) -18.64 -21.83 -3.19 CH4
CO2(g) 2.08 0.12 -1.97 CO2 Pressure 273.4 atm, phi 0.441.
H2(g) -10.20 -13.45 -3.25 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123.
O2(g) -48.67 -51.90 -3.23 O2
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 312.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.59e-02 liters/mole
P * Vm / RT: 0.61153 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.49 3.084e+02 0.421 1.670e+01 1.765e+01 9.537e-01
H2O(g) 0.62 4.131e+00 0.109 2.181e-01 2.364e-01 1.832e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.352e+00 1.346e+00
----------------------------Description of solution----------------------------
pH = 3.057 Charge balance
pe = 1.870 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 825
Density (g/cm3) = 1.01150
Volume (L) = 1.10820
Activity of water = 0.977
Ionic strength = 9.086e-04
Mass of water (kg) = 9.957e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.352e+00
Temperature (deg C) = 75.00
Pressure (atm) = 312.56
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 92
Total H = 1.105396e+02
Total O = 5.796174e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.086e-04 8.771e-04 -3.042 -3.057 -0.015 0.00
OH- 3.071e-10 2.959e-10 -9.513 -9.529 -0.016 -5.43
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.23
C(-4) 5.449e-22
CH4 5.449e-22 5.450e-22 -21.264 -21.264 0.000 32.22
C(4) 1.352e+00
CO2 1.351e+00 1.351e+00 0.131 0.131 0.000 26.37
HCO3- 9.086e-04 8.760e-04 -3.042 -3.057 -0.016 26.24
CO3-2 1.235e-10 1.067e-10 -9.908 -9.972 -0.063 -6.30
H(0) 9.505e-14
H2 4.753e-14 4.754e-14 -13.323 -13.323 0.000 28.44
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.185 -52.185 0.000 32.18
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 313 atm)
CH4(g) -18.06 -21.26 -3.21 CH4
CO2(g) 2.11 0.13 -1.98 CO2 Pressure 308.4 atm, phi 0.421.
H2(g) -10.06 -13.32 -3.27 H2
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109.
O2(g) -48.93 -52.18 -3.25 O2
Reaction step 21.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 355.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.30e-02 liters/mole
P * Vm / RT: 0.65971 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.54 3.506e+02 0.402 1.765e+01 1.860e+01 9.501e-01
H2O(g) 0.68 4.795e+00 0.096 2.364e-01 2.544e-01 1.798e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.402e+00 1.396e+00
----------------------------Description of solution----------------------------
pH = 3.042 Charge balance
pe = 1.946 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 854
Density (g/cm3) = 1.01343
Volume (L) = 1.11035
Activity of water = 0.976
Ionic strength = 9.405e-04
Mass of water (kg) = 9.954e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.402e+00
Temperature (deg C) = 75.00
Pressure (atm) = 355.43
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.105036e+02
Total O = 5.804347e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.405e-04 9.075e-04 -3.027 -3.042 -0.016 0.00
OH- 3.077e-10 2.964e-10 -9.512 -9.528 -0.016 -5.54
H2O 5.551e+01 9.761e-01 1.744 -0.010 0.000 18.20
C(-4) 1.713e-22
CH4 1.713e-22 1.713e-22 -21.766 -21.766 0.000 32.22
C(4) 1.402e+00
CO2 1.401e+00 1.402e+00 0.147 0.147 0.000 26.87
HCO3- 9.405e-04 9.064e-04 -3.027 -3.043 -0.016 26.31
CO3-2 1.293e-10 1.115e-10 -9.888 -9.953 -0.064 -5.83
H(0) 6.852e-14
H2 3.426e-14 3.427e-14 -13.465 -13.465 0.000 28.42
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.935 -51.935 0.000 32.08
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 355 atm)
CH4(g) -18.54 -21.77 -3.23 CH4
CO2(g) 2.15 0.15 -2.00 CO2 Pressure 350.6 atm, phi 0.402.
H2(g) -10.18 -13.47 -3.29 H2
H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096.
O2(g) -48.66 -51.94 -3.27 O2
Reaction step 22.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 407.04 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.04e-02 liters/mole
P * Vm / RT: 0.71874 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.60 4.015e+02 0.385 1.860e+01 1.955e+01 9.471e-01
H2O(g) 0.75 5.580e+00 0.085 2.544e-01 2.717e-01 1.732e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.456e+00 1.449e+00
----------------------------Description of solution----------------------------
pH = 3.025 Charge balance
pe = 1.989 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 887
Density (g/cm3) = 1.01556
Volume (L) = 1.11255
Activity of water = 0.975
Ionic strength = 9.779e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.456e+00
Temperature (deg C) = 75.00
Pressure (atm) = 407.04
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 53
Total H = 1.104690e+02
Total O = 5.813201e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.779e-04 9.431e-04 -3.010 -3.025 -0.016 0.00
OH- 3.094e-10 2.978e-10 -9.509 -9.526 -0.017 -5.68
H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 18.16
C(-4) 1.040e-22
CH4 1.040e-22 1.040e-22 -21.983 -21.983 0.000 32.22
C(4) 1.456e+00
CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 27.44
HCO3- 9.779e-04 9.419e-04 -3.010 -3.026 -0.016 26.39
CO3-2 1.364e-10 1.174e-10 -9.865 -9.930 -0.065 -5.28
H(0) 5.786e-14
H2 2.893e-14 2.894e-14 -13.539 -13.539 0.000 28.40
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.830 -51.830 0.000 31.97
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 407 atm)
CH4(g) -18.73 -21.98 -3.25 CH4
CO2(g) 2.19 0.16 -2.03 CO2 Pressure 401.5 atm, phi 0.385.
H2(g) -10.23 -13.54 -3.31 H2
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085.
O2(g) -48.53 -51.83 -3.30 O2
Reaction step 23.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 469.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.81e-02 liters/mole
P * Vm / RT: 0.79025 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.67 4.627e+02 0.373 1.955e+01 2.050e+01 9.450e-01
H2O(g) 0.81 6.503e+00 0.076 2.717e-01 2.880e-01 1.631e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.512e+00 1.504e+00
----------------------------Description of solution----------------------------
pH = 3.007 Charge balance
pe = 0.852 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 927
Density (g/cm3) = 1.01792
Volume (L) = 1.11471
Activity of water = 0.974
Ionic strength = 1.022e-03
Mass of water (kg) = 9.948e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.512e+00
Temperature (deg C) = 75.00
Pressure (atm) = 469.24
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.104363e+02
Total O = 5.822563e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.022e-03 9.850e-04 -2.991 -3.007 -0.016 0.00
OH- 3.125e-10 3.006e-10 -9.505 -9.522 -0.017 -5.83
H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 18.11
C(-4) 1.740e-13
CH4 1.740e-13 1.740e-13 -12.760 -12.759 0.000 32.22
C(4) 1.512e+00
CO2 1.511e+00 1.511e+00 0.179 0.179 0.000 28.10
HCO3- 1.022e-03 9.837e-04 -2.991 -3.007 -0.017 26.49
CO3-2 1.452e-10 1.247e-10 -9.838 -9.904 -0.066 -4.63
H(0) 1.111e-11
H2 5.554e-12 5.555e-12 -11.255 -11.255 0.000 28.38
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.446 -56.446 0.000 31.84
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 469 atm)
CH4(g) -9.48 -12.76 -3.28 CH4
CO2(g) 2.24 0.18 -2.06 CO2 Pressure 462.7 atm, phi 0.373.
H2(g) -7.92 -11.26 -3.33 H2
H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076.
O2(g) -53.12 -56.45 -3.32 O2
Reaction step 24.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 544.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.60e-02 liters/mole
P * Vm / RT: 0.87640 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.73 5.368e+02 0.364 2.050e+01 2.144e+01 9.449e-01
H2O(g) 0.88 7.585e+00 0.068 2.880e-01 3.029e-01 1.490e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.567e+00 1.559e+00
----------------------------Description of solution----------------------------
pH = 2.985 Charge balance
pe = 0.862 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 974
Density (g/cm3) = 1.02052
Volume (L) = 1.11663
Activity of water = 0.973
Ionic strength = 1.074e-03
Mass of water (kg) = 9.945e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.567e+00
Temperature (deg C) = 75.00
Pressure (atm) = 544.43
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.104065e+02
Total O = 5.832097e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.074e-03 1.035e-03 -2.969 -2.985 -0.016 0.00
OH- 3.175e-10 3.051e-10 -9.498 -9.516 -0.017 -6.01
H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 18.06
C(-4) 2.058e-13
CH4 2.058e-13 2.059e-13 -12.687 -12.686 0.000 32.22
C(4) 1.567e+00
CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 28.87
HCO3- 1.074e-03 1.033e-03 -2.969 -2.986 -0.017 26.61
CO3-2 1.562e-10 1.337e-10 -9.806 -9.874 -0.068 -3.89
H(0) 1.089e-11
H2 5.447e-12 5.449e-12 -11.264 -11.264 0.000 28.36
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.489 -56.489 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 544 atm)
CH4(g) -9.37 -12.69 -3.32 CH4
CO2(g) 2.29 0.19 -2.10 CO2 Pressure 536.8 atm, phi 0.364.
H2(g) -7.90 -11.26 -3.37 H2
H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068.
O2(g) -53.13 -56.49 -3.36 O2
Reaction step 25.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 635.80 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.40e-02 liters/mole
P * Vm / RT: 0.98018 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.80 6.270e+02 0.360 2.144e+01 2.239e+01 9.478e-01
H2O(g) 0.95 8.849e+00 0.062 3.029e-01 3.160e-01 1.305e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.620e+00 1.611e+00
----------------------------Description of solution----------------------------
pH = 2.961 Charge balance
pe = 0.873 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1031
Density (g/cm3) = 1.02336
Volume (L) = 1.11804
Activity of water = 0.972
Ionic strength = 1.137e-03
Mass of water (kg) = 9.943e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.620e+00
Temperature (deg C) = 75.00
Pressure (atm) = 635.80
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.103805e+02
Total O = 5.841224e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.137e-03 1.095e-03 -2.944 -2.961 -0.017 0.00
OH- 3.252e-10 3.122e-10 -9.488 -9.506 -0.018 -6.21
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 17.99
C(-4) 2.445e-13
CH4 2.445e-13 2.446e-13 -12.612 -12.612 0.000 32.22
C(4) 1.620e+00
CO2 1.619e+00 1.620e+00 0.209 0.209 0.000 29.75
HCO3- 1.137e-03 1.093e-03 -2.944 -2.961 -0.017 26.74
CO3-2 1.700e-10 1.450e-10 -9.770 -9.839 -0.069 -3.01
H(0) 1.057e-11
H2 5.287e-12 5.289e-12 -11.277 -11.277 0.000 28.33
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.536 -56.536 0.000 31.51
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 636 atm)
CH4(g) -9.25 -12.61 -3.37 CH4
CO2(g) 2.35 0.21 -2.14 CO2 Pressure 627.0 atm, phi 0.360.
H2(g) -7.87 -11.28 -3.41 H2
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062.
O2(g) -53.13 -56.54 -3.40 O2
Reaction step 26.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 747.83 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.22e-02 liters/mole
P * Vm / RT: 1.10582 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.87 7.375e+02 0.363 2.239e+01 2.334e+01 9.558e-01
H2O(g) 1.01 1.032e+01 0.057 3.160e-01 3.267e-01 1.068e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.665e+00 1.655e+00
----------------------------Description of solution----------------------------
pH = 2.933 Charge balance
pe = 0.789 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1100
Density (g/cm3) = 1.02648
Volume (L) = 1.11846
Activity of water = 0.972
Ionic strength = 1.214e-03
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.665e+00
Temperature (deg C) = 75.00
Pressure (atm) = 747.83
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.103591e+02
Total O = 5.848994e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.214e-03 1.168e-03 -2.916 -2.933 -0.017 0.00
OH- 3.366e-10 3.228e-10 -9.473 -9.491 -0.018 -6.44
H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.92
C(-4) 1.776e-12
CH4 1.776e-12 1.776e-12 -11.751 -11.751 0.000 32.22
C(4) 1.665e+00
CO2 1.664e+00 1.664e+00 0.221 0.221 0.000 30.76
HCO3- 1.214e-03 1.166e-03 -2.916 -2.933 -0.018 26.90
CO3-2 1.876e-10 1.593e-10 -9.727 -9.798 -0.071 -2.00
H(0) 1.591e-11
H2 7.954e-12 7.956e-12 -11.099 -11.099 0.000 28.29
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.979 -56.979 0.000 31.30
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 748 atm)
CH4(g) -8.33 -11.75 -3.42 CH4
CO2(g) 2.43 0.22 -2.21 CO2 Pressure 737.5 atm, phi 0.363.
H2(g) -7.65 -11.10 -3.45 H2
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057.
O2(g) -53.53 -56.98 -3.45 O2
Reaction step 27.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 887.17 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.06e-02 liters/mole
P * Vm / RT: 1.25973 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.94 8.751e+02 0.375 2.334e+01 2.432e+01 9.718e-01
H2O(g) 1.08 1.203e+01 0.053 3.267e-01 3.344e-01 7.694e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.694e+00 1.683e+00
----------------------------Description of solution----------------------------
pH = 2.900 Charge balance
pe = 0.810 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1187
Density (g/cm3) = 1.02993
Volume (L) = 1.11713
Activity of water = 0.971
Ionic strength = 1.311e-03
Mass of water (kg) = 9.940e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.694e+00
Temperature (deg C) = 75.00
Pressure (atm) = 887.17
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.103437e+02
Total O = 5.853871e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.311e-03 1.259e-03 -2.882 -2.900 -0.018 0.00
OH- 3.537e-10 3.388e-10 -9.451 -9.470 -0.019 -6.70
H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 17.82
C(-4) 1.939e-12
CH4 1.939e-12 1.939e-12 -11.712 -11.712 0.000 32.22
C(4) 1.694e+00
CO2 1.692e+00 1.693e+00 0.228 0.229 0.000 31.93
HCO3- 1.311e-03 1.257e-03 -2.882 -2.901 -0.018 27.09
CO3-2 2.104e-10 1.778e-10 -9.677 -9.750 -0.073 -0.82
H(0) 1.462e-11
H2 7.310e-12 7.312e-12 -11.136 -11.136 0.000 28.25
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.014 -57.014 0.000 31.07
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 887 atm)
CH4(g) -8.22 -11.71 -3.49 CH4
CO2(g) 2.52 0.23 -2.29 CO2 Pressure 875.1 atm, phi 0.375.
H2(g) -7.62 -11.14 -3.51 H2
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053.
O2(g) -53.50 -57.01 -3.52 O2
Reaction step 28.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1064.40 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.90e-02 liters/mole
P * Vm / RT: 1.45222 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.02 1.050e+03 0.401 2.432e+01 2.532e+01 1.001e+00
H2O(g) 1.15 1.403e+01 0.051 3.344e-01 3.382e-01 3.853e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.693e+00 1.683e+00
----------------------------Description of solution----------------------------
pH = 2.861 Charge balance
pe = 0.835 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1298
Density (g/cm3) = 1.03385
Volume (L) = 1.11278
Activity of water = 0.971
Ionic strength = 1.435e-03
Mass of water (kg) = 9.939e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.693e+00
Temperature (deg C) = 75.00
Pressure (atm) = 1064.40
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.103360e+02
Total O = 5.853380e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.435e-03 1.377e-03 -2.843 -2.861 -0.018 0.00
OH- 3.798e-10 3.633e-10 -9.420 -9.440 -0.019 -7.00
H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 17.71
C(-4) 2.126e-12
CH4 2.126e-12 2.126e-12 -11.672 -11.672 0.000 32.22
C(4) 1.693e+00
CO2 1.692e+00 1.692e+00 0.228 0.228 0.000 33.29
HCO3- 1.435e-03 1.374e-03 -2.843 -2.862 -0.019 27.30
CO3-2 2.408e-10 2.023e-10 -9.618 -9.694 -0.076 0.57
H(0) 1.310e-11
H2 6.552e-12 6.554e-12 -11.184 -11.184 0.000 28.21
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.057 -57.057 0.000 30.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 1064 atm)
CH4(g) -8.10 -11.67 -3.58 CH4
CO2(g) 2.62 0.23 -2.40 CO2 Pressure 1050.4 atm, phi 0.401.
H2(g) -7.59 -11.18 -3.59 H2
H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051.
O2(g) -53.46 -57.06 -3.60 O2
------------------
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 1.000 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 (uS/cm, 100 oC) = 1
Density (g/cm3) = 0.95835
Volume (L) = 1.04285
Activity of water = 1.000
Ionic strength = 7.610e-07
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 100.00
Pressure (atm) = 1.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08
Iterations = 21
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
Reaction step 2.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 23.30 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.23e+00 liters/mole
P * Vm / RT: 0.93392 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.35 2.216e+01 0.939 0.000e+00 7.751e-01 7.751e-01
H2O(g) 0.06 1.138e+00 0.877 3.285e-02 3.980e-02 6.953e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.251e-01 2.249e-01
----------------------------Description of solution----------------------------
pH = 3.536 Charge balance
pe = 9.296 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 365
Density (g/cm3) = 0.96452
Volume (L) = 1.05774
Activity of water = 0.996
Ionic strength = 2.979e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 2.251e-01
Temperature (deg C) = 100.00
Pressure (atm) = 23.30
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109328e+02
Total O = 5.591628e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.979e-04 2.913e-04 -3.526 -3.536 -0.010 0.00
OH- 2.059e-09 2.012e-09 -8.686 -8.696 -0.010 -6.02
H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.78
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -87.821 -87.821 0.000 32.22
C(4) 2.251e-01
CO2 2.248e-01 2.248e-01 -0.648 -0.648 0.000 21.19
HCO3- 2.979e-04 2.911e-04 -3.526 -3.536 -0.010 24.74
CO3-2 7.904e-11 7.207e-11 -10.102 -10.142 -0.040 -16.94
H(0) 1.654e-29
H2 8.271e-30 8.272e-30 -29.082 -29.082 0.000 28.56
O(0) 2.541e-15
O2 1.271e-15 1.271e-15 -14.896 -14.896 0.000 33.82
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 23 atm)
CH4(g) -84.75 -87.82 -3.07 CH4
CO2(g) 1.32 -0.65 -1.97 CO2 Pressure 22.2 atm, phi 0.939.
H2(g) -25.97 -29.08 -3.11 H2
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877.
O2(g) -11.77 -14.90 -3.13 O2
Reaction step 3.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 44.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.09e-01 liters/mole
P * Vm / RT: 0.87720 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.63 4.285e+01 0.888 7.751e-01 1.595e+00 8.201e-01
H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.343e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.052e-01 4.048e-01
----------------------------Description of solution----------------------------
pH = 3.406 Charge balance
pe = 1.876 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 492
Density (g/cm3) = 0.96943
Volume (L) = 1.06949
Activity of water = 0.993
Ionic strength = 4.027e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 4.052e-01
Temperature (deg C) = 100.00
Pressure (atm) = 44.14
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.109161e+02
Total O = 5.626768e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.027e-04 3.924e-04 -3.395 -3.406 -0.011 0.00
OH- 1.556e-09 1.514e-09 -8.808 -8.820 -0.012 -6.11
H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76
C(-4) 6.583e-28
CH4 6.583e-28 6.583e-28 -27.182 -27.182 0.000 32.22
C(4) 4.052e-01
CO2 4.048e-01 4.048e-01 -0.393 -0.393 0.000 21.54
HCO3- 4.027e-04 3.921e-04 -3.395 -3.407 -0.012 24.81
CO3-2 8.243e-11 7.410e-11 -10.084 -10.130 -0.046 -16.56
H(0) 2.037e-14
H2 1.018e-14 1.018e-14 -13.992 -13.992 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.095 -45.095 0.000 33.76
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 44 atm)
CH4(g) -24.10 -27.18 -3.08 CH4
CO2(g) 1.58 -0.39 -1.97 CO2 Pressure 42.8 atm, phi 0.888.
H2(g) -10.87 -13.99 -3.12 H2
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779.
O2(g) -41.96 -45.09 -3.14 O2
Reaction step 4.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 63.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.98e-01 liters/mole
P * Vm / RT: 0.82518 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.79 6.196e+01 0.843 1.595e+00 2.452e+00 8.570e-01
H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.799e-02 9.848e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.484e-01 5.478e-01
----------------------------Description of solution----------------------------
pH = 3.339 Charge balance
pe = 2.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 575
Density (g/cm3) = 0.97333
Volume (L) = 1.07868
Activity of water = 0.991
Ionic strength = 4.713e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 5.484e-01
Temperature (deg C) = 100.00
Pressure (atm) = 63.43
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.108964e+02
Total O = 5.654386e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.713e-04 4.583e-04 -3.327 -3.339 -0.012 0.00
OH- 1.353e-09 1.314e-09 -8.869 -8.881 -0.013 -6.19
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74
C(-4) 3.093e-28
CH4 3.093e-28 3.093e-28 -27.510 -27.510 0.000 32.22
C(4) 5.484e-01
CO2 5.479e-01 5.480e-01 -0.261 -0.261 0.000 21.86
HCO3- 4.713e-04 4.580e-04 -3.327 -3.339 -0.012 24.87
CO3-2 8.525e-11 7.600e-11 -10.069 -10.119 -0.050 -16.22
H(0) 1.545e-14
H2 7.724e-15 7.725e-15 -14.112 -14.112 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.872 -44.872 0.000 33.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 63 atm)
CH4(g) -24.42 -27.51 -3.09 CH4
CO2(g) 1.72 -0.26 -1.98 CO2 Pressure 62.0 atm, phi 0.843.
H2(g) -10.99 -14.11 -3.13 H2
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694.
O2(g) -41.73 -44.87 -3.14 O2
Reaction step 5.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 81.22 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.93e-01 liters/mole
P * Vm / RT: 0.77836 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.90 7.956e+01 0.804 2.452e+00 3.338e+00 8.861e-01
H2O(g) 0.22 1.655e+00 0.620 5.799e-02 6.944e-02 1.144e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.626e-01 6.617e-01
----------------------------Description of solution----------------------------
pH = 3.296 Charge balance
pe = 2.085 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 635
Density (g/cm3) = 0.97646
Volume (L) = 1.08587
Activity of water = 0.989
Ionic strength = 5.208e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 6.626e-01
Temperature (deg C) = 100.00
Pressure (atm) = 81.22
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108736e+02
Total O = 5.676025e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.208e-04 5.058e-04 -3.283 -3.296 -0.013 0.00
OH- 1.243e-09 1.206e-09 -8.905 -8.919 -0.013 -6.27
H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72
C(-4) 1.691e-28
CH4 1.691e-28 1.691e-28 -27.772 -27.772 0.000 32.22
C(4) 6.626e-01
CO2 6.621e-01 6.621e-01 -0.179 -0.179 0.000 22.14
HCO3- 5.208e-04 5.054e-04 -3.283 -3.296 -0.013 24.92
CO3-2 8.773e-11 7.778e-11 -10.057 -10.109 -0.052 -15.91
H(0) 1.253e-14
H2 6.267e-15 6.268e-15 -14.203 -14.203 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.705 -44.705 0.000 33.64
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 81 atm)
CH4(g) -24.67 -27.77 -3.10 CH4
CO2(g) 1.81 -0.18 -1.99 CO2 Pressure 79.6 atm, phi 0.804.
H2(g) -11.07 -14.20 -3.13 H2
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620.
O2(g) -41.55 -44.71 -3.15 O2
Reaction step 6.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 97.70 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.31e-01 liters/mole
P * Vm / RT: 0.73701 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.584e+01 0.770 3.338e+00 4.247e+00 9.084e-01
H2O(g) 0.27 1.863e+00 0.556 6.944e-02 8.253e-02 1.310e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.545e-01 7.534e-01
----------------------------Description of solution----------------------------
pH = 3.266 Charge balance
pe = 2.086 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 681
Density (g/cm3) = 0.97899
Volume (L) = 1.09152
Activity of water = 0.987
Ionic strength = 5.584e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 7.545e-01
Temperature (deg C) = 100.00
Pressure (atm) = 97.70
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108474e+02
Total O = 5.693039e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.584e-04 5.418e-04 -3.253 -3.266 -0.013 0.00
OH- 1.176e-09 1.139e-09 -8.930 -8.943 -0.014 -6.33
H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71
C(-4) 3.198e-28
CH4 3.198e-28 3.198e-28 -27.495 -27.495 0.000 32.22
C(4) 7.545e-01
CO2 7.539e-01 7.540e-01 -0.123 -0.123 0.000 22.40
HCO3- 5.584e-04 5.413e-04 -3.253 -3.267 -0.013 24.97
CO3-2 8.996e-11 7.945e-11 -10.046 -10.100 -0.054 -15.63
H(0) 1.409e-14
H2 7.043e-15 7.044e-15 -14.152 -14.152 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.820 -44.820 0.000 33.58
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 98 atm)
CH4(g) -24.39 -27.50 -3.11 CH4
CO2(g) 1.87 -0.12 -1.99 CO2 Pressure 95.8 atm, phi 0.770.
H2(g) -11.01 -14.15 -3.14 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556.
O2(g) -41.66 -44.82 -3.16 O2
Reaction step 7.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 113.13 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.90e-01 liters/mole
P * Vm / RT: 0.70120 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.05 1.110e+02 0.740 4.247e+00 5.172e+00 9.250e-01
H2O(g) 0.32 2.090e+00 0.499 8.253e-02 9.732e-02 1.479e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.298e-01 8.283e-01
----------------------------Description of solution----------------------------
pH = 3.244 Charge balance
pe = 1.929 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 717
Density (g/cm3) = 0.98110
Volume (L) = 1.09601
Activity of water = 0.986
Ionic strength = 5.883e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 8.298e-01
Temperature (deg C) = 100.00
Pressure (atm) = 113.13
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.108178e+02
Total O = 5.706553e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.883e-04 5.703e-04 -3.230 -3.244 -0.013 0.00
OH- 1.131e-09 1.095e-09 -8.947 -8.961 -0.014 -6.40
H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70
C(-4) 9.317e-27
CH4 9.317e-27 9.318e-27 -26.031 -26.031 0.000 32.22
C(4) 8.298e-01
CO2 8.292e-01 8.293e-01 -0.081 -0.081 0.000 22.65
HCO3- 5.883e-04 5.698e-04 -3.230 -3.244 -0.014 25.01
CO3-2 9.202e-11 8.102e-11 -10.036 -10.091 -0.055 -15.37
H(0) 3.166e-14
H2 1.583e-14 1.583e-14 -13.800 -13.800 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.537 -45.537 0.000 33.54
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 113 atm)
CH4(g) -22.92 -26.03 -3.12 CH4
CO2(g) 1.91 -0.08 -2.00 CO2 Pressure 111.0 atm, phi 0.740.
H2(g) -10.65 -13.80 -3.15 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499.
O2(g) -42.37 -45.54 -3.17 O2
Reaction step 8.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 127.84 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.61e-01 liters/mole
P * Vm / RT: 0.67093 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.10 1.255e+02 0.713 5.172e+00 6.109e+00 9.372e-01
H2O(g) 0.37 2.338e+00 0.450 9.732e-02 1.138e-01 1.649e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.930e-01 8.912e-01
----------------------------Description of solution----------------------------
pH = 3.226 Charge balance
pe = 1.901 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 747
Density (g/cm3) = 0.98289
Volume (L) = 1.09966
Activity of water = 0.985
Ionic strength = 6.129e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 8.930e-01
Temperature (deg C) = 100.00
Pressure (atm) = 127.84
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.107848e+02
Total O = 5.717470e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.129e-04 5.939e-04 -3.213 -3.226 -0.014 0.00
OH- 1.099e-09 1.063e-09 -8.959 -8.973 -0.014 -6.46
H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68
C(-4) 2.268e-26
CH4 2.268e-26 2.269e-26 -25.644 -25.644 0.000 32.22
C(4) 8.930e-01
CO2 8.924e-01 8.925e-01 -0.049 -0.049 0.000 22.87
HCO3- 6.129e-04 5.934e-04 -3.213 -3.227 -0.014 25.05
CO3-2 9.397e-11 8.254e-11 -10.027 -10.083 -0.056 -15.13
H(0) 3.849e-14
H2 1.924e-14 1.925e-14 -13.716 -13.716 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.718 -45.718 0.000 33.49
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 128 atm)
CH4(g) -22.52 -25.64 -3.12 CH4
CO2(g) 1.95 -0.05 -2.00 CO2 Pressure 125.5 atm, phi 0.713.
H2(g) -10.56 -13.72 -3.15 H2
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450.
O2(g) -42.54 -45.72 -3.17 O2
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 142.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.39e-01 liters/mole
P * Vm / RT: 0.64613 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.14 1.396e+02 0.688 6.109e+00 7.055e+00 9.458e-01
H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.477e-01 9.454e-01
----------------------------Description of solution----------------------------
pH = 3.212 Charge balance
pe = 1.848 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 772
Density (g/cm3) = 0.98447
Volume (L) = 1.10269
Activity of water = 0.984
Ionic strength = 6.341e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 9.477e-01
Temperature (deg C) = 100.00
Pressure (atm) = 142.19
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.107484e+02
Total O = 5.726502e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.341e-04 6.141e-04 -3.198 -3.212 -0.014 0.00
OH- 1.075e-09 1.039e-09 -8.969 -8.983 -0.015 -6.51
H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67
C(-4) 8.308e-26
CH4 8.308e-26 8.309e-26 -25.080 -25.080 0.000 32.22
C(4) 9.477e-01
CO2 9.470e-01 9.472e-01 -0.024 -0.024 0.000 23.09
HCO3- 6.341e-04 6.136e-04 -3.198 -3.212 -0.014 25.09
CO3-2 9.585e-11 8.403e-11 -10.018 -10.076 -0.057 -14.89
H(0) 5.201e-14
H2 2.601e-14 2.601e-14 -13.585 -13.585 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.991 -45.991 0.000 33.45
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 142 atm)
CH4(g) -21.95 -25.08 -3.13 CH4
CO2(g) 1.98 -0.02 -2.01 CO2 Pressure 139.6 atm, phi 0.688.
H2(g) -10.43 -13.58 -3.16 H2
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406.
O2(g) -42.81 -45.99 -3.18 O2
Reaction step 10.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 156.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.23e-01 liters/mole
P * Vm / RT: 0.62675 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.19 1.536e+02 0.666 7.055e+00 8.006e+00 9.516e-01
H2O(g) 0.46 2.914e+00 0.367 1.320e-01 1.518e-01 1.983e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.966e-01 9.938e-01
----------------------------Description of solution----------------------------
pH = 3.199 Charge balance
pe = 1.849 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 795
Density (g/cm3) = 0.98591
Volume (L) = 1.10528
Activity of water = 0.983
Ionic strength = 6.531e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 9.966e-01
Temperature (deg C) = 100.00
Pressure (atm) = 156.56
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.107088e+02
Total O = 5.734203e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.531e-04 6.323e-04 -3.185 -3.199 -0.014 0.00
OH- 1.056e-09 1.021e-09 -8.976 -8.991 -0.015 -6.57
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66
C(-4) 1.061e-25
CH4 1.061e-25 1.062e-25 -24.974 -24.974 0.000 32.22
C(4) 9.966e-01
CO2 9.959e-01 9.961e-01 -0.002 -0.002 0.000 23.31
HCO3- 6.531e-04 6.317e-04 -3.185 -3.200 -0.014 25.13
CO3-2 9.774e-11 8.553e-11 -10.010 -10.068 -0.058 -14.66
H(0) 5.414e-14
H2 2.707e-14 2.707e-14 -13.568 -13.567 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.038 -46.038 0.000 33.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 157 atm)
CH4(g) -21.84 -24.97 -3.14 CH4
CO2(g) 2.01 -0.00 -2.01 CO2 Pressure 153.6 atm, phi 0.666.
H2(g) -10.40 -13.57 -3.16 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367.
O2(g) -42.85 -46.04 -3.19 O2
Reaction step 11.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 171.39 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.09e-01 liters/mole
P * Vm / RT: 0.61275 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.23 1.681e+02 0.644 8.006e+00 8.961e+00 9.553e-01
H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.141e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.042e+00 1.039e+00
----------------------------Description of solution----------------------------
pH = 3.188 Charge balance
pe = 1.914 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 817
Density (g/cm3) = 0.98727
Volume (L) = 1.10759
Activity of water = 0.982
Ionic strength = 6.708e-04
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.042e+00
Temperature (deg C) = 100.00
Pressure (atm) = 171.39
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.106660e+02
Total O = 5.741009e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.708e-04 6.492e-04 -3.173 -3.188 -0.014 0.00
OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.63
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64
C(-4) 4.006e-26
CH4 4.006e-26 4.006e-26 -25.397 -25.397 0.000 32.22
C(4) 1.042e+00
CO2 1.041e+00 1.041e+00 0.018 0.018 0.000 23.54
HCO3- 6.708e-04 6.485e-04 -3.173 -3.188 -0.015 25.17
CO3-2 9.969e-11 8.710e-11 -10.001 -10.060 -0.059 -14.42
H(0) 4.159e-14
H2 2.079e-14 2.080e-14 -13.682 -13.682 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.820 -45.820 0.000 33.36
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 171 atm)
CH4(g) -22.26 -25.40 -3.14 CH4
CO2(g) 2.03 0.02 -2.02 CO2 Pressure 168.1 atm, phi 0.644.
H2(g) -10.51 -13.68 -3.17 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.3 atm, phi 0.331.
O2(g) -42.63 -45.82 -3.20 O2
Reaction step 12.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 187.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.89e-02 liters/mole
P * Vm / RT: 0.60415 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.26 1.835e+02 0.623 8.961e+00 9.919e+00 9.573e-01
H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.085e+00 1.081e+00
----------------------------Description of solution----------------------------
pH = 3.177 Charge balance
pe = 1.921 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 837
Density (g/cm3) = 0.98859
Volume (L) = 1.10971
Activity of water = 0.982
Ionic strength = 6.880e-04
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.085e+00
Temperature (deg C) = 100.00
Pressure (atm) = 187.12
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.106202e+02
Total O = 5.747265e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.880e-04 6.656e-04 -3.162 -3.177 -0.014 0.00
OH- 1.029e-09 9.937e-10 -8.988 -9.003 -0.015 -6.69
H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63
C(-4) 4.424e-26
CH4 4.424e-26 4.425e-26 -25.354 -25.354 0.000 32.22
C(4) 1.085e+00
CO2 1.084e+00 1.085e+00 0.035 0.035 0.000 23.77
HCO3- 6.880e-04 6.649e-04 -3.162 -3.177 -0.015 25.21
CO3-2 1.018e-10 8.878e-11 -9.992 -10.052 -0.059 -14.17
H(0) 4.181e-14
H2 2.090e-14 2.091e-14 -13.680 -13.680 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.837 -45.837 0.000 33.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 187 atm)
CH4(g) -22.20 -25.35 -3.15 CH4
CO2(g) 2.06 0.04 -2.02 CO2 Pressure 183.5 atm, phi 0.623.
H2(g) -10.50 -13.68 -3.18 H2
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300.
O2(g) -42.63 -45.84 -3.20 O2
Reaction step 13.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 204.22 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.01e-02 liters/mole
P * Vm / RT: 0.60101 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.30 2.002e+02 0.602 9.919e+00 1.088e+01 9.580e-01
H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.423e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.128e+00 1.123e+00
----------------------------Description of solution----------------------------
pH = 3.166 Charge balance
pe = 2.005 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 858
Density (g/cm3) = 0.98992
Volume (L) = 1.11173
Activity of water = 0.981
Ionic strength = 7.052e-04
Mass of water (kg) = 9.960e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.128e+00
Temperature (deg C) = 100.00
Pressure (atm) = 204.22
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.105717e+02
Total O = 5.753248e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.052e-04 6.820e-04 -3.152 -3.166 -0.015 0.00
OH- 1.018e-09 9.832e-10 -8.992 -9.007 -0.015 -6.76
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61
C(-4) 1.161e-26
CH4 1.161e-26 1.161e-26 -25.935 -25.935 0.000 32.22
C(4) 1.128e+00
CO2 1.127e+00 1.127e+00 0.052 0.052 0.000 24.02
HCO3- 7.052e-04 6.813e-04 -3.152 -3.167 -0.015 25.26
CO3-2 1.040e-10 9.061e-11 -9.983 -10.043 -0.060 -13.91
H(0) 2.933e-14
H2 1.466e-14 1.467e-14 -13.834 -13.834 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.543 -45.543 0.000 33.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 204 atm)
CH4(g) -22.78 -25.94 -3.16 CH4
CO2(g) 2.08 0.05 -2.03 CO2 Pressure 200.2 atm, phi 0.602.
H2(g) -10.65 -13.83 -3.18 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271.
O2(g) -42.33 -45.54 -3.21 O2
Reaction step 14.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 223.23 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.28e-02 liters/mole
P * Vm / RT: 0.60349 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.187e+02 0.582 1.088e+01 1.183e+01 9.576e-01
H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.541e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.171e+00 1.166e+00
----------------------------Description of solution----------------------------
pH = 3.156 Charge balance
pe = 1.973 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 880
Density (g/cm3) = 0.99129
Volume (L) = 1.11370
Activity of water = 0.980
Ionic strength = 7.229e-04
Mass of water (kg) = 9.956e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.171e+00
Temperature (deg C) = 100.00
Pressure (atm) = 223.23
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.105209e+02
Total O = 5.759186e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.229e-04 6.989e-04 -3.141 -3.156 -0.015 0.00
OH- 1.009e-09 9.742e-10 -8.996 -9.011 -0.015 -6.83
H2O 5.551e+01 9.801e-01 1.744 -0.009 0.000 18.60
C(-4) 2.603e-26
CH4 2.603e-26 2.604e-26 -25.584 -25.584 0.000 32.22
C(4) 1.171e+00
CO2 1.170e+00 1.170e+00 0.068 0.068 0.000 24.30
HCO3- 7.229e-04 6.982e-04 -3.141 -3.156 -0.015 25.31
CO3-2 1.065e-10 9.268e-11 -9.972 -10.033 -0.061 -13.61
H(0) 3.515e-14
H2 1.757e-14 1.758e-14 -13.755 -13.755 0.000 28.47
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.715 -45.715 0.000 33.21
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 223 atm)
CH4(g) -22.42 -25.58 -3.17 CH4
CO2(g) 2.10 0.07 -2.04 CO2 Pressure 218.7 atm, phi 0.582.
H2(g) -10.56 -13.76 -3.19 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244.
O2(g) -42.50 -45.71 -3.22 O2
Reaction step 15.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 244.71 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.66e-02 liters/mole
P * Vm / RT: 0.61178 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.38 2.396e+02 0.562 1.183e+01 1.279e+01 9.564e-01
H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.638e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.215e+00 1.209e+00
----------------------------Description of solution----------------------------
pH = 3.145 Charge balance
pe = 1.931 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 902
Density (g/cm3) = 0.99273
Volume (L) = 1.11570
Activity of water = 0.979
Ionic strength = 7.417e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.215e+00
Temperature (deg C) = 100.00
Pressure (atm) = 244.71
Electrical balance (eq) = -1.209e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 38
Total H = 1.104682e+02
Total O = 5.765268e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.417e-04 7.168e-04 -3.130 -3.145 -0.015 0.00
OH- 1.002e-09 9.667e-10 -8.999 -9.015 -0.016 -6.91
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58
C(-4) 6.962e-26
CH4 6.962e-26 6.963e-26 -25.157 -25.157 0.000 32.22
C(4) 1.215e+00
CO2 1.215e+00 1.215e+00 0.084 0.084 0.000 24.60
HCO3- 7.417e-04 7.161e-04 -3.130 -3.145 -0.015 25.36
CO3-2 1.094e-10 9.503e-11 -9.961 -10.022 -0.061 -13.28
H(0) 4.396e-14
H2 2.198e-14 2.198e-14 -13.658 -13.658 0.000 28.46
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.926 -45.926 0.000 33.14
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 245 atm)
CH4(g) -21.98 -25.16 -3.18 CH4
CO2(g) 2.13 0.08 -2.05 CO2 Pressure 239.6 atm, phi 0.562.
H2(g) -10.46 -13.66 -3.20 H2
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220.
O2(g) -42.70 -45.93 -3.23 O2
Reaction step 16.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 269.29 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.12e-02 liters/mole
P * Vm / RT: 0.62619 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.42 2.636e+02 0.543 1.279e+01 1.375e+01 9.545e-01
H2O(g) 0.76 5.737e+00 0.198 2.721e-01 2.992e-01 2.710e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.262e+00 1.255e+00
----------------------------Description of solution----------------------------
pH = 3.133 Charge balance
pe = 1.876 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 927
Density (g/cm3) = 0.99426
Volume (L) = 1.11774
Activity of water = 0.979
Ionic strength = 7.620e-04
Mass of water (kg) = 9.946e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.262e+00
Temperature (deg C) = 100.00
Pressure (atm) = 269.29
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 45
Total H = 1.104140e+02
Total O = 5.771651e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.620e-04 7.362e-04 -3.118 -3.133 -0.015 0.00
OH- 9.960e-10 9.606e-10 -9.002 -9.017 -0.016 -7.00
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56
C(-4) 2.368e-25
CH4 2.368e-25 2.369e-25 -24.626 -24.626 0.000 32.22
C(4) 1.262e+00
CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 24.95
HCO3- 7.620e-04 7.354e-04 -3.118 -3.133 -0.015 25.43
CO3-2 1.127e-10 9.776e-11 -9.948 -10.010 -0.062 -12.91
H(0) 5.826e-14
H2 2.913e-14 2.913e-14 -13.536 -13.536 0.000 28.45
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.189 -46.189 0.000 33.08
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 269 atm)
CH4(g) -21.44 -24.63 -3.19 CH4
CO2(g) 2.16 0.10 -2.05 CO2 Pressure 263.6 atm, phi 0.543.
H2(g) -10.33 -13.54 -3.21 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198.
O2(g) -42.95 -46.19 -3.24 O2
Reaction step 17.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 297.71 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.66e-02 liters/mole
P * Vm / RT: 0.64712 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.46 2.912e+02 0.524 1.375e+01 1.470e+01 9.522e-01
H2O(g) 0.81 6.475e+00 0.179 2.992e-01 3.268e-01 2.753e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.310e+00 1.303e+00
----------------------------Description of solution----------------------------
pH = 3.121 Charge balance
pe = 1.820 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 954
Density (g/cm3) = 0.99590
Volume (L) = 1.11987
Activity of water = 0.978
Ionic strength = 7.843e-04
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.310e+00
Temperature (deg C) = 100.00
Pressure (atm) = 297.71
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 81
Total H = 1.103589e+02
Total O = 5.778462e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.843e-04 7.574e-04 -3.106 -3.121 -0.015 0.00
OH- 9.917e-10 9.560e-10 -9.004 -9.020 -0.016 -7.10
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54
C(-4) 8.333e-25
CH4 8.333e-25 8.335e-25 -24.079 -24.079 0.000 32.22
C(4) 1.310e+00
CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 25.34
HCO3- 7.843e-04 7.565e-04 -3.106 -3.121 -0.016 25.50
CO3-2 1.166e-10 1.010e-10 -9.933 -9.996 -0.063 -12.49
H(0) 7.767e-14
H2 3.883e-14 3.884e-14 -13.411 -13.411 0.000 28.44
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.461 -46.461 0.000 33.00
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 298 atm)
CH4(g) -20.88 -24.08 -3.20 CH4
CO2(g) 2.18 0.12 -2.07 CO2 Pressure 291.2 atm, phi 0.524.
H2(g) -10.19 -13.41 -3.22 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179.
O2(g) -43.21 -46.46 -3.25 O2
Reaction step 18.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 330.76 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.25e-02 liters/mole
P * Vm / RT: 0.67507 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.51 3.234e+02 0.507 1.470e+01 1.565e+01 9.495e-01
H2O(g) 0.86 7.326e+00 0.161 3.268e-01 3.544e-01 2.763e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.362e+00 1.353e+00
----------------------------Description of solution----------------------------
pH = 3.107 Charge balance
pe = 1.825 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 983
Density (g/cm3) = 0.99766
Volume (L) = 1.12210
Activity of water = 0.977
Ionic strength = 8.090e-04
Mass of water (kg) = 9.936e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.362e+00
Temperature (deg C) = 100.00
Pressure (atm) = 330.76
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 87
Total H = 1.103037e+02
Total O = 5.785795e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.090e-04 7.809e-04 -3.092 -3.107 -0.015 0.00
OH- 9.894e-10 9.533e-10 -9.005 -9.021 -0.016 -7.22
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51
C(-4) 9.807e-25
CH4 9.807e-25 9.809e-25 -24.008 -24.008 0.000 32.22
C(4) 1.362e+00
CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 25.79
HCO3- 8.090e-04 7.800e-04 -3.092 -3.108 -0.016 25.58
CO3-2 1.212e-10 1.047e-10 -9.916 -9.980 -0.063 -12.01
H(0) 7.849e-14
H2 3.925e-14 3.925e-14 -13.406 -13.406 0.000 28.43
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.495 -46.495 0.000 32.91
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 331 atm)
CH4(g) -20.79 -24.01 -3.22 CH4
CO2(g) 2.21 0.13 -2.08 CO2 Pressure 323.4 atm, phi 0.507.
H2(g) -10.17 -13.41 -3.23 H2
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161.
O2(g) -43.23 -46.50 -3.27 O2
Reaction step 19.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 369.42 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.89e-02 liters/mole
P * Vm / RT: 0.71071 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.56 3.611e+02 0.491 1.565e+01 1.659e+01 9.468e-01
H2O(g) 0.92 8.308e+00 0.145 3.544e-01 3.817e-01 2.736e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.416e+00 1.406e+00
----------------------------Description of solution----------------------------
pH = 3.093 Charge balance
pe = 1.846 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1017
Density (g/cm3) = 0.99957
Volume (L) = 1.12442
Activity of water = 0.976
Ionic strength = 8.367e-04
Mass of water (kg) = 9.931e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.416e+00
Temperature (deg C) = 100.00
Pressure (atm) = 369.42
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 95
Total H = 1.102490e+02
Total O = 5.793705e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.367e-04 8.073e-04 -3.077 -3.093 -0.016 0.00
OH- 9.894e-10 9.528e-10 -9.005 -9.021 -0.016 -7.35
H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48
C(-4) 8.495e-25
CH4 8.495e-25 8.497e-25 -24.071 -24.071 0.000 32.22
C(4) 1.416e+00
CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 26.30
HCO3- 8.367e-04 8.063e-04 -3.077 -3.094 -0.016 25.67
CO3-2 1.266e-10 1.092e-10 -9.897 -9.962 -0.064 -11.47
H(0) 7.319e-14
H2 3.660e-14 3.660e-14 -13.437 -13.436 0.000 28.41
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.464 -46.464 0.000 32.80
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 369 atm)
CH4(g) -20.84 -24.07 -3.23 CH4
CO2(g) 2.25 0.15 -2.10 CO2 Pressure 361.1 atm, phi 0.491.
H2(g) -10.19 -13.44 -3.25 H2
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145.
O2(g) -43.18 -46.46 -3.29 O2
Reaction step 20.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 414.81 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.57e-02 liters/mole
P * Vm / RT: 0.75484 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.61 4.054e+02 0.476 1.659e+01 1.754e+01 9.442e-01
H2O(g) 0.97 9.440e+00 0.131 3.817e-01 4.084e-01 2.666e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.473e+00 1.462e+00
----------------------------Description of solution----------------------------
pH = 3.077 Charge balance
pe = 1.933 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1055
Density (g/cm3) = 1.00163
Volume (L) = 1.12681
Activity of water = 0.975
Ionic strength = 8.681e-04
Mass of water (kg) = 9.926e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.473e+00
Temperature (deg C) = 100.00
Pressure (atm) = 414.81
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.101956e+02
Total O = 5.802190e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.681e-04 8.371e-04 -3.061 -3.077 -0.016 0.00
OH- 9.925e-10 9.552e-10 -9.003 -9.020 -0.017 -7.50
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44
C(-4) 2.295e-25
CH4 2.295e-25 2.296e-25 -24.639 -24.639 0.000 32.22
C(4) 1.473e+00
CO2 1.472e+00 1.472e+00 0.168 0.168 0.000 26.88
HCO3- 8.681e-04 8.361e-04 -3.061 -3.078 -0.016 25.78
CO3-2 1.332e-10 1.146e-10 -9.876 -9.941 -0.065 -10.84
H(0) 5.078e-14
H2 2.539e-14 2.539e-14 -13.595 -13.595 0.000 28.39
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.181 -46.181 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 415 atm)
CH4(g) -21.39 -24.64 -3.25 CH4
CO2(g) 2.29 0.17 -2.12 CO2 Pressure 405.4 atm, phi 0.476.
H2(g) -10.33 -13.60 -3.27 H2
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131.
O2(g) -42.87 -46.18 -3.31 O2
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 468.27 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.29e-02 liters/mole
P * Vm / RT: 0.80852 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.66 4.575e+02 0.465 1.754e+01 1.848e+01 9.423e-01
H2O(g) 1.03 1.074e+01 0.119 4.084e-01 4.339e-01 2.552e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.532e+00 1.520e+00
----------------------------Description of solution----------------------------
pH = 3.060 Charge balance
pe = 11.221 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1098
Density (g/cm3) = 1.00384
Volume (L) = 1.12921
Activity of water = 0.974
Ionic strength = 9.039e-04
Mass of water (kg) = 9.922e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.532e+00
Temperature (deg C) = 100.00
Pressure (atm) = 468.27
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.101446e+02
Total O = 5.811171e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.039e-04 8.712e-04 -3.044 -3.060 -0.016 0.00
OH- 9.993e-10 9.612e-10 -9.000 -9.017 -0.017 -7.67
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.821 -98.821 0.000 32.22
C(4) 1.532e+00
CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 27.54
HCO3- 9.039e-04 8.701e-04 -3.044 -3.060 -0.017 25.90
CO3-2 1.410e-10 1.210e-10 -9.851 -9.917 -0.066 -10.12
H(0) 1.384e-32
H2 6.919e-33 6.920e-33 -32.160 -32.160 0.000 28.38
O(0) 1.619e-09
O2 8.095e-10 8.097e-10 -9.092 -9.092 0.000 32.55
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 468 atm)
CH4(g) -95.54 -98.82 -3.28 CH4
CO2(g) 2.33 0.19 -2.14 CO2 Pressure 457.5 atm, phi 0.465.
H2(g) -28.87 -32.16 -3.29 H2
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119.
O2(g) -5.76 -9.09 -3.33 O2
Reaction step 22.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 531.49 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.03e-02 liters/mole
P * Vm / RT: 0.87311 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.72 5.193e+02 0.456 1.848e+01 1.942e+01 9.416e-01
H2O(g) 1.09 1.224e+01 0.108 4.339e-01 4.578e-01 2.388e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.591e+00 1.578e+00
----------------------------Description of solution----------------------------
pH = 3.041 Charge balance
pe = 11.240 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1148
Density (g/cm3) = 1.00620
Volume (L) = 1.13152
Activity of water = 0.973
Ionic strength = 9.453e-04
Mass of water (kg) = 9.917e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.591e+00
Temperature (deg C) = 100.00
Pressure (atm) = 531.49
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.100968e+02
Total O = 5.820458e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.453e-04 9.106e-04 -3.024 -3.041 -0.016 0.00
OH- 1.011e-09 9.720e-10 -8.995 -9.012 -0.017 -7.86
H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.828 -98.828 0.000 32.22
C(4) 1.591e+00
CO2 1.590e+00 1.591e+00 0.201 0.202 0.000 28.29
HCO3- 9.453e-04 9.093e-04 -3.024 -3.041 -0.017 26.04
CO3-2 1.505e-10 1.289e-10 -9.822 -9.890 -0.067 -9.30
H(0) 1.310e-32
H2 6.551e-33 6.552e-33 -32.184 -32.184 0.000 28.35
O(0) 1.620e-09
O2 8.099e-10 8.100e-10 -9.092 -9.091 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 531 atm)
CH4(g) -95.52 -98.83 -3.31 CH4
CO2(g) 2.37 0.20 -2.17 CO2 Pressure 519.3 atm, phi 0.456.
H2(g) -28.87 -32.18 -3.31 H2
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108.
O2(g) -5.73 -9.09 -3.36 O2
Reaction step 23.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 606.61 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.80e-02 liters/mole
P * Vm / RT: 0.95041 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.77 5.927e+02 0.452 1.942e+01 2.036e+01 9.430e-01
H2O(g) 1.14 1.395e+01 0.099 4.578e-01 4.795e-01 2.170e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.649e+00 1.635e+00
----------------------------Description of solution----------------------------
pH = 3.019 Charge balance
pe = 11.260 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1206
Density (g/cm3) = 1.00873
Volume (L) = 1.13357
Activity of water = 0.972
Ionic strength = 9.936e-04
Mass of water (kg) = 9.913e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.649e+00
Temperature (deg C) = 100.00
Pressure (atm) = 606.61
Electrical balance (eq) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.100534e+02
Total O = 5.829698e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.936e-04 9.564e-04 -3.003 -3.019 -0.017 0.00
OH- 1.030e-09 9.890e-10 -8.987 -9.005 -0.018 -8.08
H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.839 -98.839 0.000 32.22
C(4) 1.649e+00
CO2 1.648e+00 1.649e+00 0.217 0.217 0.000 29.15
HCO3- 9.936e-04 9.550e-04 -3.003 -3.020 -0.017 26.20
CO3-2 1.621e-10 1.384e-10 -9.790 -9.859 -0.069 -8.37
H(0) 1.228e-32
H2 6.142e-33 6.143e-33 -32.212 -32.212 0.000 28.33
O(0) 1.620e-09
O2 8.102e-10 8.104e-10 -9.091 -9.091 0.000 32.23
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 607 atm)
CH4(g) -95.50 -98.84 -3.34 CH4
CO2(g) 2.43 0.22 -2.21 CO2 Pressure 592.7 atm, phi 0.452.
H2(g) -28.87 -32.21 -3.34 H2
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099.
O2(g) -5.70 -9.09 -3.39 O2
Reaction step 24.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 696.47 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.58e-02 liters/mole
P * Vm / RT: 1.04285 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.83 6.806e+02 0.452 2.036e+01 2.131e+01 9.475e-01
H2O(g) 1.20 1.592e+01 0.091 4.795e-01 4.984e-01 1.893e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.703e+00 1.688e+00
----------------------------Description of solution----------------------------
pH = 2.996 Charge balance
pe = 11.283 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1274
Density (g/cm3) = 1.01141
Volume (L) = 1.13505
Activity of water = 0.971
Ionic strength = 1.050e-03
Mass of water (kg) = 9.910e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.703e+00
Temperature (deg C) = 100.00
Pressure (atm) = 696.47
Electrical balance (eq) = -1.206e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.100156e+02
Total O = 5.838301e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 0.00
OH- 1.057e-09 1.015e-09 -8.976 -8.994 -0.018 -8.33
H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 18.22
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.853 -98.853 0.000 32.22
C(4) 1.703e+00
CO2 1.702e+00 1.702e+00 0.231 0.231 0.000 30.12
HCO3- 1.050e-03 1.009e-03 -2.979 -2.996 -0.018 26.38
CO3-2 1.764e-10 1.501e-10 -9.753 -9.824 -0.070 -7.30
H(0) 1.138e-32
H2 5.689e-33 5.690e-33 -32.245 -32.245 0.000 28.30
O(0) 1.621e-09
O2 8.105e-10 8.107e-10 -9.091 -9.091 0.000 32.03
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 696 atm)
CH4(g) -95.47 -98.85 -3.38 CH4
CO2(g) 2.49 0.23 -2.26 CO2 Pressure 680.6 atm, phi 0.452.
H2(g) -28.86 -32.24 -3.38 H2
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091.
O2(g) -5.66 -9.09 -3.43 O2
Reaction step 25.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 805.01 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.39e-02 liters/mole
P * Vm / RT: 1.15391 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.90 7.869e+02 0.459 2.131e+01 2.227e+01 9.571e-01
H2O(g) 1.26 1.816e+01 0.085 4.984e-01 5.139e-01 1.548e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.747e+00 1.730e+00
----------------------------Description of solution----------------------------
pH = 2.969 Charge balance
pe = 11.308 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1356
Density (g/cm3) = 1.01427
Volume (L) = 1.13551
Activity of water = 0.970
Ionic strength = 1.119e-03
Mass of water (kg) = 9.907e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.747e+00
Temperature (deg C) = 100.00
Pressure (atm) = 805.01
Electrical balance (eq) = -1.206e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.099846e+02
Total O = 5.845330e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.119e-03 1.075e-03 -2.951 -2.969 -0.017 0.00
OH- 1.098e-09 1.053e-09 -8.959 -8.978 -0.018 -8.61
H2O 5.551e+01 9.703e-01 1.744 -0.013 0.000 18.15
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.873 -98.873 0.000 32.22
C(4) 1.747e+00
CO2 1.746e+00 1.746e+00 0.242 0.242 0.000 31.23
HCO3- 1.119e-03 1.073e-03 -2.951 -2.969 -0.018 26.59
CO3-2 1.943e-10 1.647e-10 -9.711 -9.783 -0.072 -6.08
H(0) 1.038e-32
H2 5.191e-33 5.192e-33 -32.285 -32.285 0.000 28.27
O(0) 1.621e-09
O2 8.107e-10 8.109e-10 -9.091 -9.091 0.000 31.81
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 805 atm)
CH4(g) -95.44 -98.87 -3.43 CH4
CO2(g) 2.56 0.24 -2.32 CO2 Pressure 786.9 atm, phi 0.459.
H2(g) -28.86 -32.28 -3.42 H2
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085.
O2(g) -5.61 -9.09 -3.48 O2
Reaction step 26.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 937.98 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.21e-02 liters/mole
P * Vm / RT: 1.28875 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.96 9.173e+02 0.476 2.227e+01 2.324e+01 9.745e-01
H2O(g) 1.32 2.072e+01 0.080 5.139e-01 5.251e-01 1.122e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.773e+00 1.756e+00
----------------------------Description of solution----------------------------
pH = 2.938 Charge balance
pe = 11.337 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1457
Density (g/cm3) = 1.01734
Volume (L) = 1.13422
Activity of water = 0.970
Ionic strength = 1.202e-03
Mass of water (kg) = 9.905e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.773e+00
Temperature (deg C) = 100.00
Pressure (atm) = 937.98
Electrical balance (eq) = -1.205e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.099622e+02
Total O = 5.849317e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.202e-03 1.154e-03 -2.920 -2.938 -0.018 0.00
OH- 1.158e-09 1.108e-09 -8.936 -8.955 -0.019 -8.92
H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 18.05
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.899 -98.899 0.000 32.22
C(4) 1.773e+00
CO2 1.772e+00 1.772e+00 0.248 0.248 0.000 32.49
HCO3- 1.202e-03 1.152e-03 -2.920 -2.939 -0.018 26.83
CO3-2 2.171e-10 1.832e-10 -9.663 -9.737 -0.074 -4.69
H(0) 9.286e-33
H2 4.643e-33 4.644e-33 -32.333 -32.333 0.000 28.23
O(0) 1.622e-09
O2 8.109e-10 8.111e-10 -9.091 -9.091 0.000 31.56
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 938 atm)
CH4(g) -95.41 -98.90 -3.49 CH4
CO2(g) 2.64 0.25 -2.39 CO2 Pressure 917.3 atm, phi 0.476.
H2(g) -28.86 -32.33 -3.48 H2
H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.7 atm, phi 0.080.
O2(g) -5.56 -9.09 -3.53 O2
Reaction step 27.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1104.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.04e-02 liters/mole
P * Vm / RT: 1.45548 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.03 1.081e+03 0.507 2.324e+01 2.425e+01 1.004e+00
H2O(g) 1.37 2.367e+01 0.077 5.251e-01 5.310e-01 5.886e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.769e+00 1.752e+00
----------------------------Description of solution----------------------------
pH = 2.902 Charge balance
pe = 11.369 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1583
Density (g/cm3) = 1.02070
Volume (L) = 1.13004
Activity of water = 0.970
Ionic strength = 1.307e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.769e+00
Temperature (deg C) = 100.00
Pressure (atm) = 1104.33
Electrical balance (eq) = -1.205e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.099504e+02
Total O = 5.847972e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.307e-03 1.253e-03 -2.884 -2.902 -0.018 0.00
OH- 1.247e-09 1.192e-09 -8.904 -8.924 -0.019 -9.29
H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 17.94
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.935 -98.935 0.000 32.22
C(4) 1.769e+00
CO2 1.768e+00 1.768e+00 0.247 0.248 0.000 33.93
HCO3- 1.307e-03 1.251e-03 -2.884 -2.903 -0.019 27.10
CO3-2 2.467e-10 2.071e-10 -9.608 -9.684 -0.076 -3.07
H(0) 8.088e-33
H2 4.044e-33 4.045e-33 -32.393 -32.393 0.000 28.19
O(0) 1.622e-09
O2 8.110e-10 8.112e-10 -9.091 -9.091 0.000 31.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 1104 atm)
CH4(g) -95.37 -98.94 -3.57 CH4
CO2(g) 2.74 0.25 -2.49 CO2 Pressure 1080.7 atm, phi 0.507.
H2(g) -28.85 -32.39 -3.54 H2
H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077.
O2(g) -5.49 -9.09 -3.60 O2
Reaction step 28.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1319.07 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.87e-02 liters/mole
P * Vm / RT: 1.66777 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.11 1.292e+03 0.561 2.425e+01 2.530e+01 1.052e+00
H2O(g) 1.43 2.707e+01 0.076 5.310e-01 5.300e-01 -1.018e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.717e+00 1.700e+00
----------------------------Description of solution----------------------------
pH = 2.859 Charge balance
pe = 11.408 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1748
Density (g/cm3) = 1.02450
Volume (L) = 1.12114
Activity of water = 0.971
Ionic strength = 1.445e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.717e+00
Temperature (deg C) = 100.00
Pressure (atm) = 1319.07
Electrical balance (eq) = -1.204e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 39
Total H = 1.099524e+02
Total O = 5.837679e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.445e-03 1.383e-03 -2.840 -2.859 -0.019 0.00
OH- 1.388e-09 1.325e-09 -8.858 -8.878 -0.020 -9.70
H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.81
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -98.984 -98.984 0.000 32.22
C(4) 1.717e+00
CO2 1.715e+00 1.716e+00 0.234 0.234 0.000 35.62
HCO3- 1.445e-03 1.381e-03 -2.840 -2.860 -0.020 27.43
CO3-2 2.867e-10 2.391e-10 -9.543 -9.621 -0.079 -1.17
H(0) 6.777e-33
H2 3.389e-33 3.390e-33 -32.470 -32.470 0.000 28.14
O(0) 1.622e-09
O2 8.110e-10 8.112e-10 -9.091 -9.091 0.000 30.92
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 1319 atm)
CH4(g) -95.32 -98.98 -3.67 CH4
CO2(g) 2.86 0.23 -2.63 CO2 Pressure 1292.0 atm, phi 0.561.
H2(g) -28.84 -32.47 -3.63 H2
H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076.
O2(g) -5.40 -9.09 -3.69 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 5.
------------------------------------
------------------------------
End of Run after 0.18 Seconds.
------------------------------
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