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iphreeqc/ex22.out
David L Parkhurst 63df8a4ba6 svn 7400 code base, latest mytest and examples 
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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: 0.99951 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00
H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 10.804 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 = 13
Total H = 1.110099e+02
Total O = 5.550493e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 3.486e-39
H2 1.743e-39 1.743e-39 -38.759 -38.759 0.000 28.61
O(0) 2.744e-15
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
H2(g) -35.66 -38.76 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000.
O2(g) -11.97 -14.86 -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: 13.20 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 1.316e+01 0.928 0.000e+00 5.825e-01 5.825e-01
H2O(g) -1.45 3.584e-02 0.878 1.285e-03 1.586e-03 3.006e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.175e-01 4.175e-01
----------------------------Description of solution----------------------------
pH = 3.365 Charge balance
pe = 2.237 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 171
Density (g/cm3) = 1.00328
Volume (L) = 1.03541
Activity of water = 0.993
Ionic strength = 4.420e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 4.175e-01
Temperature (deg C) = 25.00
Pressure (atm) = 13.20
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.110093e+02
Total O = 5.633966e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.420e-04 4.319e-04 -3.355 -3.365 -0.010 0.00
OH- 2.410e-11 2.353e-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) 1.572e-21
CH4 1.572e-21 1.572e-21 -20.804 -20.804 0.000 32.22
C(4) 4.175e-01
CO2 4.171e-01 4.171e-01 -0.380 -0.380 0.000 30.29
HCO3- 4.420e-04 4.316e-04 -3.355 -3.365 -0.010 24.59
CO3-2 5.230e-11 4.755e-11 -10.282 -10.323 -0.041 -4.31
H(0) 8.746e-15
H2 4.373e-15 4.373e-15 -14.359 -14.359 0.000 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.679 -63.679 0.000 30.38
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 13 atm)
CH4(g) -17.97 -20.80 -2.83 CH4
CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928.
H2(g) -11.26 -14.36 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878.
O2(g) -60.78 -63.68 -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: 25.88 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.98e-01 liters/mole
P * Vm / RT: 0.84357 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.41 2.583e+01 0.861 5.825e-01 1.252e+00 6.693e-01
H2O(g) -1.38 4.126e-02 0.766 1.586e-03 1.999e-03 4.132e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.483e-01 7.483e-01
----------------------------Description of solution----------------------------
pH = 3.236 Charge balance
pe = 2.150 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 231
Density (g/cm3) = 1.00822
Volume (L) = 1.06085
Activity of water = 0.987
Ionic strength = 5.959e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.483e-01
Temperature (deg C) = 25.00
Pressure (atm) = 25.88
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110084e+02
Total O = 5.700075e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.959e-04 5.802e-04 -3.225 -3.236 -0.012 0.00
OH- 1.811e-11 1.761e-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) 1.464e-19
CH4 1.464e-19 1.465e-19 -18.834 -18.834 0.000 32.22
C(4) 7.483e-01
CO2 7.477e-01 7.478e-01 -0.126 -0.126 0.000 30.32
HCO3- 5.959e-04 5.798e-04 -3.225 -3.237 -0.012 24.61
CO3-2 5.385e-11 4.825e-11 -10.269 -10.316 -0.048 -4.19
H(0) 2.318e-14
H2 1.159e-14 1.159e-14 -13.936 -13.936 0.000 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.542 -64.542 0.000 30.36
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 26 atm)
CH4(g) -16.02 -18.83 -2.82 CH4
CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861.
H2(g) -10.83 -13.94 -3.10 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766.
O2(g) -61.63 -64.54 -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: 37.42 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.98e-01 liters/mole
P * Vm / RT: 0.76122 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.57 3.737e+01 0.802 1.252e+00 2.007e+00 7.550e-01
H2O(g) -1.32 4.771e-02 0.665 1.999e-03 2.562e-03 5.627e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.933e-01 9.933e-01
----------------------------Description of solution----------------------------
pH = 3.173 Charge balance
pe = 2.409 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 267
Density (g/cm3) = 1.01190
Volume (L) = 1.07950
Activity of water = 0.983
Ionic strength = 6.904e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 9.933e-01
Temperature (deg C) = 25.00
Pressure (atm) = 37.42
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110073e+02
Total O = 5.749019e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.904e-04 6.709e-04 -3.161 -3.173 -0.012 0.00
OH- 1.579e-11 1.533e-11 -10.802 -10.815 -0.013 -3.98
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04
C(-4) 5.244e-21
CH4 5.244e-21 5.245e-21 -20.280 -20.280 0.000 32.22
C(4) 9.933e-01
CO2 9.926e-01 9.928e-01 -0.003 -0.003 0.000 30.34
HCO3- 6.904e-04 6.703e-04 -3.161 -3.174 -0.013 24.62
CO3-2 5.501e-11 4.890e-11 -10.260 -10.311 -0.051 -4.09
H(0) 9.291e-15
H2 4.645e-15 4.646e-15 -14.333 -14.333 0.000 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.762 -63.762 0.000 30.35
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 37 atm)
CH4(g) -17.47 -20.28 -2.81 CH4
CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802.
H2(g) -11.23 -14.33 -3.10 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665.
O2(g) -60.85 -63.76 -2.92 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: 47.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.52e-01 liters/mole
P * Vm / RT: 0.67936 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.67 4.718e+01 0.752 2.007e+00 2.839e+00 8.319e-01
H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.316e-03 7.541e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.161e+00 1.161e+00
----------------------------Description of solution----------------------------
pH = 3.138 Charge balance
pe = 2.349 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 290
Density (g/cm3) = 1.01446
Volume (L) = 1.09217
Activity of water = 0.980
Ionic strength = 7.498e-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) = 47.24
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.110058e+02
Total O = 5.782562e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.498e-04 7.279e-04 -3.125 -3.138 -0.013 0.00
OH- 1.466e-11 1.421e-11 -10.834 -10.847 -0.014 -3.94
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03
C(-4) 3.488e-20
CH4 3.488e-20 3.489e-20 -19.457 -19.457 0.000 32.22
C(4) 1.161e+00
CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 30.37
HCO3- 7.498e-04 7.273e-04 -3.125 -3.138 -0.013 24.63
CO3-2 5.590e-11 4.946e-11 -10.253 -10.306 -0.053 -4.01
H(0) 1.422e-14
H2 7.109e-15 7.110e-15 -14.148 -14.148 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.143 -64.143 0.000 30.33
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 47 atm)
CH4(g) -16.66 -19.46 -2.80 CH4
CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752.
H2(g) -11.05 -14.15 -3.10 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578.
O2(g) -61.22 -64.14 -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: 54.92 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.68e-01 liters/mole
P * Vm / RT: 0.60062 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.74 5.485e+01 0.713 2.839e+00 3.733e+00 8.941e-01
H2O(g) -1.20 6.324e-02 0.506 3.316e-03 4.304e-03 9.878e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.267e+00 1.267e+00
----------------------------Description of solution----------------------------
pH = 3.118 Charge balance
pe = 2.266 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 304
Density (g/cm3) = 1.01613
Volume (L) = 1.10006
Activity of water = 0.978
Ionic strength = 7.860e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.267e+00
Temperature (deg C) = 25.00
Pressure (atm) = 54.92
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110038e+02
Total O = 5.803643e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.860e-04 7.626e-04 -3.105 -3.118 -0.013 0.00
OH- 1.407e-11 1.363e-11 -10.852 -10.865 -0.014 -3.91
H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03
C(-4) 2.530e-19
CH4 2.530e-19 2.531e-19 -18.597 -18.597 0.000 32.22
C(4) 1.267e+00
CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 30.38
HCO3- 7.860e-04 7.618e-04 -3.105 -3.118 -0.014 24.64
CO3-2 5.655e-11 4.990e-11 -10.248 -10.302 -0.054 -3.94
H(0) 2.267e-14
H2 1.134e-14 1.134e-14 -13.946 -13.945 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.557 -64.557 0.000 30.32
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 55 atm)
CH4(g) -15.81 -18.60 -2.79 CH4
CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713.
H2(g) -10.84 -13.95 -3.10 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506.
O2(g) -61.63 -64.56 -2.93 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: 60.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.14e-01 liters/mole
P * Vm / RT: 0.52708 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.78 6.025e+01 0.684 3.733e+00 4.672e+00 9.397e-01
H2O(g) -1.14 7.177e-02 0.447 4.304e-03 5.566e-03 1.262e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.328e+00 1.328e+00
----------------------------Description of solution----------------------------
pH = 3.107 Charge balance
pe = 2.281 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 311
Density (g/cm3) = 1.01711
Volume (L) = 1.10449
Activity of water = 0.977
Ionic strength = 8.065e-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) = 60.33
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.110013e+02
Total O = 5.815578e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.065e-04 7.822e-04 -3.093 -3.107 -0.013 0.00
OH- 1.378e-11 1.334e-11 -10.861 -10.875 -0.014 -3.89
H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02
C(-4) 2.475e-19
CH4 2.475e-19 2.475e-19 -18.606 -18.606 0.000 32.22
C(4) 1.328e+00
CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 30.40
HCO3- 8.065e-04 7.814e-04 -3.093 -3.107 -0.014 24.65
CO3-2 5.699e-11 5.021e-11 -10.244 -10.299 -0.055 -3.90
H(0) 2.218e-14
H2 1.109e-14 1.109e-14 -13.955 -13.955 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.544 -64.544 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 60 atm)
CH4(g) -15.82 -18.61 -2.78 CH4
CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684.
H2(g) -10.85 -13.95 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447.
O2(g) -61.61 -64.54 -2.93 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: 63.59 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.77e-01 liters/mole
P * Vm / RT: 0.46002 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.80 6.351e+01 0.666 4.672e+00 5.643e+00 9.703e-01
H2O(g) -1.10 8.034e-02 0.400 5.566e-03 7.138e-03 1.572e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.357e+00 1.357e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 2.349 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 315
Density (g/cm3) = 1.01762
Volume (L) = 1.10663
Activity of water = 0.977
Ionic strength = 8.167e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.357e+00
Temperature (deg C) = 25.00
Pressure (atm) = 63.59
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 41
Total H = 1.109982e+02
Total O = 5.821352e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.167e-04 7.919e-04 -3.088 -3.101 -0.013 0.00
OH- 1.364e-11 1.321e-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) 7.873e-20
CH4 7.873e-20 7.874e-20 -19.104 -19.104 0.000 32.22
C(4) 1.357e+00
CO2 1.357e+00 1.357e+00 0.132 0.133 0.000 30.40
HCO3- 8.167e-04 7.911e-04 -3.088 -3.102 -0.014 24.65
CO3-2 5.724e-11 5.040e-11 -10.242 -10.298 -0.055 -3.87
H(0) 1.652e-14
H2 8.260e-15 8.261e-15 -14.083 -14.083 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.292 -64.292 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 64 atm)
CH4(g) -16.33 -19.10 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666.
H2(g) -10.98 -14.08 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400.
O2(g) -61.36 -64.29 -2.93 O2
Reaction step 9.
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 65.01 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.51e-01 liters/mole
P * Vm / RT: 0.40010 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.492e+01 0.658 5.643e+00 6.632e+00 9.893e-01
H2O(g) -1.05 8.863e-02 0.363 7.138e-03 9.055e-03 1.917e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.368e+00 1.368e+00
----------------------------Description of solution----------------------------
pH = 3.099 Charge balance
pe = 2.115 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01781
Volume (L) = 1.10736
Activity of water = 0.977
Ionic strength = 8.205e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.368e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.01
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.109943e+02
Total O = 5.823291e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.205e-04 7.955e-04 -3.086 -3.099 -0.013 0.00
OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 6.201e-18
CH4 6.201e-18 6.202e-18 -17.208 -17.207 0.000 32.22
C(4) 1.368e+00
CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 30.41
HCO3- 8.205e-04 7.947e-04 -3.086 -3.100 -0.014 24.65
CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86
H(0) 4.906e-14
H2 2.453e-14 2.453e-14 -13.610 -13.610 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.238 -65.238 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -14.43 -17.21 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658.
H2(g) -10.51 -13.61 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363.
O2(g) -62.31 -65.24 -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: 65.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.31e-01 liters/mole
P * Vm / RT: 0.34840 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.505e+01 0.657 6.632e+00 7.631e+00 9.992e-01
H2O(g) -1.01 9.664e-02 0.333 9.055e-03 1.134e-02 2.283e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.369e+00 1.369e+00
----------------------------Description of solution----------------------------
pH = 3.099 Charge balance
pe = 2.121 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01782
Volume (L) = 1.10737
Activity of water = 0.977
Ionic strength = 8.208e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.369e+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 = 50
Total H = 1.109898e+02
Total O = 5.823224e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.208e-04 7.958e-04 -3.086 -3.099 -0.013 0.00
OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 5.507e-18
CH4 5.507e-18 5.509e-18 -17.259 -17.259 0.000 32.22
C(4) 1.369e+00
CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41
HCO3- 8.208e-04 7.950e-04 -3.086 -3.100 -0.014 24.65
CO3-2 5.736e-11 5.049e-11 -10.241 -10.297 -0.055 -3.86
H(0) 4.761e-14
H2 2.381e-14 2.381e-14 -13.623 -13.623 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.213 -65.213 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -14.48 -17.26 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
H2(g) -10.52 -13.62 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333.
O2(g) -62.28 -65.21 -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: 65.13 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.16e-01 liters/mole
P * Vm / RT: 0.30790 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.503e+01 0.657 7.631e+00 8.632e+00 1.001e+00
H2O(g) -0.98 1.053e-01 0.306 1.134e-02 1.398e-02 2.639e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.368e+00 1.368e+00
----------------------------Description of solution----------------------------
pH = 3.099 Charge balance
pe = 2.091 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01782
Volume (L) = 1.10728
Activity of water = 0.977
Ionic strength = 8.206e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.368e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.13
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 49
Total H = 1.109845e+02
Total O = 5.822836e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.206e-04 7.957e-04 -3.086 -3.099 -0.013 0.00
OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 9.530e-18
CH4 9.530e-18 9.531e-18 -17.021 -17.021 0.000 32.22
C(4) 1.368e+00
CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41
HCO3- 8.206e-04 7.949e-04 -3.086 -3.100 -0.014 24.65
CO3-2 5.736e-11 5.049e-11 -10.241 -10.297 -0.055 -3.86
H(0) 5.461e-14
H2 2.731e-14 2.731e-14 -13.564 -13.564 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.332 -65.332 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -14.24 -17.02 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
H2(g) -10.46 -13.56 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306.
O2(g) -62.40 -65.33 -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: 65.12 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.04e-01 liters/mole
P * Vm / RT: 0.27579 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.500e+01 0.657 8.632e+00 9.633e+00 1.001e+00
H2O(g) -0.94 1.148e-01 0.280 1.398e-02 1.701e-02 3.030e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.367e+00 1.367e+00
----------------------------Description of solution----------------------------
pH = 3.099 Charge balance
pe = 2.198 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01780
Volume (L) = 1.10711
Activity of water = 0.977
Ionic strength = 8.202e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.367e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.12
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 45
Total H = 1.109784e+02
Total O = 5.822254e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.202e-04 7.953e-04 -3.086 -3.099 -0.013 0.00
OH- 1.360e-11 1.317e-11 -10.866 -10.881 -0.014 -3.87
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 1.332e-18
CH4 1.332e-18 1.332e-18 -17.876 -17.875 0.000 32.22
C(4) 1.367e+00
CO2 1.366e+00 1.367e+00 0.136 0.136 0.000 30.41
HCO3- 8.202e-04 7.945e-04 -3.086 -3.100 -0.014 24.65
CO3-2 5.736e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86
H(0) 3.340e-14
H2 1.670e-14 1.670e-14 -13.777 -13.777 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.905 -64.905 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -15.10 -17.88 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
H2(g) -10.68 -13.78 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280.
O2(g) -61.97 -64.90 -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: 65.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.38e-02 liters/mole
P * Vm / RT: 0.24970 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.497e+01 0.656 9.633e+00 1.064e+01 1.002e+00
H2O(g) -0.90 1.250e-01 0.257 1.701e-02 2.047e-02 3.462e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.365e+00 1.365e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 2.162 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01777
Volume (L) = 1.10689
Activity of water = 0.977
Ionic strength = 8.197e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.365e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 49
Total H = 1.109715e+02
Total O = 5.821501e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.196e-04 7.947e-04 -3.086 -3.100 -0.013 0.00
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 2.569e-18
CH4 2.569e-18 2.570e-18 -17.590 -17.590 0.000 32.22
C(4) 1.365e+00
CO2 1.364e+00 1.365e+00 0.135 0.135 0.000 30.41
HCO3- 8.197e-04 7.939e-04 -3.086 -3.100 -0.014 24.65
CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86
H(0) 3.938e-14
H2 1.969e-14 1.969e-14 -13.706 -13.706 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.048 -65.048 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -14.81 -17.59 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656.
H2(g) -10.60 -13.71 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257.
O2(g) -62.11 -65.05 -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: 65.08 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.57e-02 liters/mole
P * Vm / RT: 0.22810 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.495e+01 0.655 1.064e+01 1.164e+01 1.002e+00
H2O(g) -0.87 1.362e-01 0.236 2.047e-02 2.440e-02 3.933e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.363e+00 1.362e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 2.089 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01775
Volume (L) = 1.10664
Activity of water = 0.977
Ionic strength = 8.190e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.363e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.08
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 44
Total H = 1.109636e+02
Total O = 5.820638e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.190e-04 7.941e-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) 9.710e-18
CH4 9.710e-18 9.712e-18 -17.013 -17.013 0.000 32.22
C(4) 1.363e+00
CO2 1.362e+00 1.362e+00 0.134 0.134 0.000 30.41
HCO3- 8.190e-04 7.933e-04 -3.087 -3.101 -0.014 24.65
CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86
H(0) 5.493e-14
H2 2.746e-14 2.747e-14 -13.561 -13.561 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.337 -65.337 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -14.24 -17.01 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655.
H2(g) -10.46 -13.56 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236.
O2(g) -62.40 -65.34 -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: 65.06 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.89e-02 liters/mole
P * Vm / RT: 0.20991 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.491e+01 0.655 1.164e+01 1.264e+01 1.002e+00
H2O(g) -0.83 1.481e-01 0.217 2.440e-02 2.884e-02 4.442e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.361e+00 1.360e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 2.035 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01772
Volume (L) = 1.10639
Activity of water = 0.977
Ionic strength = 8.183e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.361e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.06
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 48
Total H = 1.109547e+02
Total O = 5.819739e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.183e-04 7.934e-04 -3.087 -3.100 -0.013 0.00
OH- 1.363e-11 1.320e-11 -10.865 -10.880 -0.014 -3.87
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 2.625e-17
CH4 2.625e-17 2.625e-17 -16.581 -16.581 0.000 32.22
C(4) 1.361e+00
CO2 1.360e+00 1.360e+00 0.134 0.134 0.000 30.41
HCO3- 8.183e-04 7.926e-04 -3.087 -3.101 -0.014 24.65
CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86
H(0) 7.046e-14
H2 3.523e-14 3.524e-14 -13.453 -13.453 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.553 -65.553 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -13.80 -16.58 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655.
H2(g) -10.35 -13.45 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217.
O2(g) -62.62 -65.55 -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: 65.04 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.31e-02 liters/mole
P * Vm / RT: 0.19439 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.488e+01 0.654 1.264e+01 1.364e+01 1.002e+00
H2O(g) -0.79 1.609e-01 0.200 2.884e-02 3.383e-02 4.986e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.359e+00 1.358e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 2.036 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01770
Volume (L) = 1.10616
Activity of water = 0.977
Ionic strength = 8.178e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.359e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.04
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 48
Total H = 1.109448e+02
Total O = 5.818879e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.178e-04 7.929e-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 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 2.545e-17
CH4 2.545e-17 2.545e-17 -16.594 -16.594 0.000 32.22
C(4) 1.359e+00
CO2 1.358e+00 1.358e+00 0.133 0.133 0.000 30.41
HCO3- 8.178e-04 7.922e-04 -3.087 -3.101 -0.014 24.65
CO3-2 5.734e-11 5.048e-11 -10.242 -10.297 -0.055 -3.86
H(0) 6.994e-14
H2 3.497e-14 3.498e-14 -13.456 -13.456 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.546 -65.546 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -13.82 -16.59 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654.
H2(g) -10.36 -13.46 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200.
O2(g) -62.61 -65.55 -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: 65.02 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.81e-02 liters/mole
P * Vm / RT: 0.18101 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.81 6.485e+01 0.654 1.364e+01 1.464e+01 1.001e+00
H2O(g) -0.76 1.744e-01 0.184 3.383e-02 3.939e-02 5.562e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.358e+00 1.357e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 1.983 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01768
Volume (L) = 1.10598
Activity of water = 0.977
Ionic strength = 8.176e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.358e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.02
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 47
Total H = 1.109337e+02
Total O = 5.818137e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.176e-04 7.927e-04 -3.087 -3.101 -0.013 0.00
OH- 1.364e-11 1.321e-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) 6.727e-17
CH4 6.727e-17 6.728e-17 -16.172 -16.172 0.000 32.22
C(4) 1.358e+00
CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 30.41
HCO3- 8.176e-04 7.919e-04 -3.087 -3.101 -0.014 24.65
CO3-2 5.734e-11 5.048e-11 -10.242 -10.297 -0.055 -3.86
H(0) 8.920e-14
H2 4.460e-14 4.461e-14 -13.351 -13.351 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.758 -65.758 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -13.39 -16.17 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654.
H2(g) -10.25 -13.35 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184.
O2(g) -62.82 -65.76 -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: 70.67 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.38e-02 liters/mole
P * Vm / RT: 0.18425 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.85 7.047e+01 0.611 1.464e+01 1.563e+01 9.891e-01
H2O(g) -0.69 2.037e-01 0.159 3.939e-02 4.519e-02 5.794e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.369e+00 1.368e+00
----------------------------Description of solution----------------------------
pH = 3.098 Charge balance
pe = 2.073 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 318
Density (g/cm3) = 1.01805
Volume (L) = 1.10647
Activity of water = 0.977
Ionic strength = 8.231e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.369e+00
Temperature (deg C) = 25.00
Pressure (atm) = 70.67
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 56
Total H = 1.109221e+02
Total O = 5.819732e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.231e-04 7.980e-04 -3.085 -3.098 -0.013 0.00
OH- 1.362e-11 1.318e-11 -10.866 -10.880 -0.014 -3.85
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01
C(-4) 1.357e-17
CH4 1.357e-17 1.357e-17 -16.867 -16.867 0.000 32.22
C(4) 1.369e+00
CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 30.42
HCO3- 8.231e-04 7.972e-04 -3.085 -3.098 -0.014 24.66
CO3-2 5.773e-11 5.081e-11 -10.239 -10.294 -0.056 -3.81
H(0) 5.939e-14
H2 2.969e-14 2.970e-14 -13.527 -13.527 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.410 -65.410 0.000 30.30
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 71 atm)
CH4(g) -14.10 -16.87 -2.77 CH4
CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611.
H2(g) -10.43 -13.53 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159.
O2(g) -62.47 -65.41 -2.94 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: 80.58 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.00e-02 liters/mole
P * Vm / RT: 0.19762 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.90 8.033e+01 0.550 1.563e+01 1.661e+01 9.827e-01
H2O(g) -0.61 2.480e-01 0.131 4.519e-02 5.130e-02 6.116e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.387e+00 1.385e+00
----------------------------Description of solution----------------------------
pH = 3.093 Charge balance
pe = 1.984 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 321
Density (g/cm3) = 1.01867
Volume (L) = 1.10727
Activity of water = 0.976
Ionic strength = 8.324e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.387e+00
Temperature (deg C) = 25.00
Pressure (atm) = 80.58
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 58
Total H = 1.109098e+02
Total O = 5.822575e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.324e-04 8.069e-04 -3.080 -3.093 -0.014 0.00
OH- 1.359e-11 1.315e-11 -10.867 -10.881 -0.014 -3.82
H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.00
C(-4) 7.581e-17
CH4 7.581e-17 7.583e-17 -16.120 -16.120 0.000 32.22
C(4) 1.387e+00
CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 30.44
HCO3- 8.324e-04 8.061e-04 -3.080 -3.094 -0.014 24.67
CO3-2 5.843e-11 5.138e-11 -10.233 -10.289 -0.056 -3.73
H(0) 9.030e-14
H2 4.515e-14 4.516e-14 -13.345 -13.345 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.783 -65.783 0.000 30.28
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 81 atm)
CH4(g) -13.36 -16.12 -2.76 CH4
CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550.
H2(g) -10.24 -13.35 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131.
O2(g) -62.84 -65.78 -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: 94.97 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.67e-02 liters/mole
P * Vm / RT: 0.21993 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.466e+01 0.483 1.661e+01 1.759e+01 9.774e-01
H2O(g) -0.51 3.106e-01 0.106 5.130e-02 5.772e-02 6.422e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.409e+00 1.408e+00
----------------------------Description of solution----------------------------
pH = 3.087 Charge balance
pe = 2.036 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 326
Density (g/cm3) = 1.01954
Volume (L) = 1.10827
Activity of water = 0.976
Ionic strength = 8.451e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.409e+00
Temperature (deg C) = 25.00
Pressure (atm) = 94.97
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 63
Total H = 1.108970e+02
Total O = 5.826447e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.451e-04 8.190e-04 -3.073 -3.087 -0.014 0.00
OH- 1.355e-11 1.311e-11 -10.868 -10.882 -0.014 -3.77
H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99
C(-4) 3.272e-17
CH4 3.272e-17 3.273e-17 -16.485 -16.485 0.000 32.22
C(4) 1.409e+00
CO2 1.409e+00 1.409e+00 0.149 0.149 0.000 30.47
HCO3- 8.451e-04 8.182e-04 -3.073 -3.087 -0.014 24.68
CO3-2 5.944e-11 5.223e-11 -10.226 -10.282 -0.056 -3.62
H(0) 7.206e-14
H2 3.603e-14 3.604e-14 -13.443 -13.443 0.000 28.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.600 -65.600 0.000 30.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 95 atm)
CH4(g) -13.74 -16.49 -2.75 CH4
CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483.
H2(g) -10.34 -13.44 -3.10 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106.
O2(g) -62.65 -65.60 -2.95 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: 114.89 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.37e-02 liters/mole
P * Vm / RT: 0.25209 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.145e+02 0.417 1.759e+01 1.856e+01 9.719e-01
H2O(g) -0.40 3.970e-01 0.084 5.772e-02 6.438e-02 6.653e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.438e+00 1.436e+00
----------------------------Description of solution----------------------------
pH = 3.078 Charge balance
pe = 1.969 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 333
Density (g/cm3) = 1.02070
Volume (L) = 1.10947
Activity of water = 0.976
Ionic strength = 8.619e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.438e+00
Temperature (deg C) = 25.00
Pressure (atm) = 114.89
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 78
Total H = 1.108837e+02
Total O = 5.831412e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.619e-04 8.351e-04 -3.065 -3.078 -0.014 0.00
OH- 1.352e-11 1.308e-11 -10.869 -10.883 -0.014 -3.70
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98
C(-4) 1.312e-16
CH4 1.312e-16 1.312e-16 -15.882 -15.882 0.000 32.22
C(4) 1.438e+00
CO2 1.437e+00 1.437e+00 0.157 0.158 0.000 30.52
HCO3- 8.619e-04 8.342e-04 -3.065 -3.079 -0.014 24.70
CO3-2 6.085e-11 5.341e-11 -10.216 -10.272 -0.057 -3.46
H(0) 9.987e-14
H2 4.993e-14 4.994e-14 -13.302 -13.302 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.902 -65.902 0.000 30.24
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 115 atm)
CH4(g) -13.16 -15.88 -2.73 CH4
CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417.
H2(g) -10.20 -13.30 -3.10 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084.
O2(g) -62.94 -65.90 -2.97 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: 141.57 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.10e-02 liters/mole
P * Vm / RT: 0.29521 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.15 1.411e+02 0.359 1.856e+01 1.953e+01 9.660e-01
H2O(g) -0.29 5.140e-01 0.066 6.438e-02 7.117e-02 6.790e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.472e+00 1.470e+00
----------------------------Description of solution----------------------------
pH = 3.068 Charge balance
pe = 2.007 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 341
Density (g/cm3) = 1.02219
Volume (L) = 1.11082
Activity of water = 0.975
Ionic strength = 8.835e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 1.472e+00
Temperature (deg C) = 25.00
Pressure (atm) = 141.57
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 90
Total H = 1.108701e+02
Total O = 5.837529e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.835e-04 8.558e-04 -3.054 -3.068 -0.014 0.00
OH- 1.350e-11 1.305e-11 -10.870 -10.884 -0.015 -3.60
H2O 5.551e+01 9.750e-01 1.744 -0.011 0.000 17.96
C(-4) 7.794e-17
CH4 7.794e-17 7.796e-17 -16.108 -16.108 0.000 32.22
C(4) 1.472e+00
CO2 1.471e+00 1.471e+00 0.168 0.168 0.000 30.58
HCO3- 8.835e-04 8.549e-04 -3.054 -3.068 -0.014 24.73
CO3-2 6.276e-11 5.502e-11 -10.202 -10.260 -0.057 -3.25
H(0) 8.533e-14
H2 4.266e-14 4.267e-14 -13.370 -13.370 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.791 -65.791 0.000 30.20
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 142 atm)
CH4(g) -13.41 -16.11 -2.70 CH4
CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359.
H2(g) -10.27 -13.37 -3.10 H2
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066.
O2(g) -62.81 -65.79 -2.98 O2
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 176.48 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.86e-02 liters/mole
P * Vm / RT: 0.35071 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.25 1.758e+02 0.309 1.953e+01 2.049e+01 9.600e-01
H2O(g) -0.17 6.691e-01 0.052 7.117e-02 7.798e-02 6.812e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.512e+00 1.510e+00
----------------------------Description of solution----------------------------
pH = 3.055 Charge balance
pe = 15.819 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 351
Density (g/cm3) = 1.02408
Volume (L) = 1.11229
Activity of water = 0.974
Ionic strength = 9.109e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.512e+00
Temperature (deg C) = 25.00
Pressure (atm) = 176.48
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 77
Total H = 1.108565e+02
Total O = 5.844853e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.109e-04 8.820e-04 -3.041 -3.055 -0.014 0.00
OH- 1.349e-11 1.304e-11 -10.870 -10.885 -0.015 -3.48
H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.93
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -126.510 -126.509 0.000 32.22
C(4) 1.512e+00
CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 30.65
HCO3- 9.109e-04 8.811e-04 -3.041 -3.055 -0.014 24.76
CO3-2 6.532e-11 5.716e-11 -10.185 -10.243 -0.058 -2.98
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.985 -40.985 0.000 28.53
O(0) 5.113e-11
O2 2.557e-11 2.557e-11 -10.592 -10.592 0.000 30.15
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 176 atm)
CH4(g) -123.84 -126.51 -2.67 CH4
CO2(g) 1.57 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309.
H2(g) -37.88 -40.99 -3.10 H2
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052.
O2(g) -7.59 -10.59 -3.00 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: 221.42 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.65e-02 liters/mole
P * Vm / RT: 0.42038 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.206e+02 0.269 2.049e+01 2.144e+01 9.538e-01
H2O(g) -0.06 8.709e-01 0.041 7.798e-02 8.468e-02 6.698e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.559e+00 1.556e+00
----------------------------Description of solution----------------------------
pH = 3.039 Charge balance
pe = 15.834 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 365
Density (g/cm3) = 1.02642
Volume (L) = 1.11382
Activity of water = 0.973
Ionic strength = 9.454e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.559e+00
Temperature (deg C) = 25.00
Pressure (atm) = 221.42
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.108431e+02
Total O = 5.853427e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.454e-04 9.150e-04 -3.024 -3.039 -0.014 0.00
OH- 1.350e-11 1.304e-11 -10.870 -10.885 -0.015 -3.34
H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 17.89
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -126.518 -126.517 0.000 32.22
C(4) 1.559e+00
CO2 1.558e+00 1.558e+00 0.193 0.193 0.000 30.75
HCO3- 9.454e-04 9.139e-04 -3.024 -3.039 -0.015 24.81
CO3-2 6.870e-11 5.999e-11 -10.163 -10.222 -0.059 -2.65
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.006 -41.006 0.000 28.51
O(0) 5.115e-11
O2 2.557e-11 2.558e-11 -10.592 -10.592 0.000 30.09
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 221 atm)
CH4(g) -123.89 -126.52 -2.62 CH4
CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269.
H2(g) -37.90 -41.01 -3.10 H2
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041.
O2(g) -7.56 -10.59 -3.03 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: 278.60 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.45e-02 liters/mole
P * Vm / RT: 0.50649 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.775e+02 0.238 2.144e+01 2.239e+01 9.476e-01
H2O(g) 0.05 1.129e+00 0.033 8.468e-02 9.110e-02 6.422e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.611e+00 1.609e+00
----------------------------Description of solution----------------------------
pH = 3.019 Charge balance
pe = 15.852 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 381
Density (g/cm3) = 1.02928
Volume (L) = 1.11534
Activity of water = 0.973
Ionic strength = 9.887e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.611e+00
Temperature (deg C) = 25.00
Pressure (atm) = 278.60
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.108302e+02
Total O = 5.863266e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.887e-04 9.562e-04 -3.005 -3.019 -0.014 0.00
OH- 1.353e-11 1.306e-11 -10.869 -10.884 -0.015 -3.15
H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.85
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -126.530 -126.530 0.000 32.22
C(4) 1.611e+00
CO2 1.610e+00 1.611e+00 0.207 0.207 0.000 30.86
HCO3- 9.887e-04 9.551e-04 -3.005 -3.020 -0.015 24.86
CO3-2 7.313e-11 6.370e-11 -10.136 -10.196 -0.060 -2.24
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.033 -41.032 0.000 28.48
O(0) 5.117e-11
O2 2.558e-11 2.559e-11 -10.592 -10.592 0.000 30.02
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 279 atm)
CH4(g) -123.96 -126.53 -2.57 CH4
CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238.
H2(g) -37.93 -41.03 -3.10 H2
H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033.
O2(g) -7.52 -10.59 -3.07 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: 350.78 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.27e-02 liters/mole
P * Vm / RT: 0.61193 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.54 3.493e+02 0.215 2.239e+01 2.333e+01 9.416e-01
H2O(g) 0.16 1.453e+00 0.027 9.110e-02 9.706e-02 5.959e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.670e+00 1.667e+00
----------------------------Description of solution----------------------------
pH = 2.997 Charge balance
pe = 15.873 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 402
Density (g/cm3) = 1.03276
Volume (L) = 1.11674
Activity of water = 0.972
Ionic strength = 1.043e-03
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.670e+00
Temperature (deg C) = 25.00
Pressure (atm) = 350.78
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.108183e+02
Total O = 5.874341e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.043e-03 1.008e-03 -2.982 -2.997 -0.015 0.00
OH- 1.360e-11 1.312e-11 -10.866 -10.882 -0.016 -2.93
H2O 5.551e+01 9.716e-01 1.744 -0.013 0.000 17.79
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -126.547 -126.546 0.000 32.22
C(4) 1.670e+00
CO2 1.669e+00 1.669e+00 0.222 0.223 0.000 31.00
HCO3- 1.043e-03 1.007e-03 -2.982 -2.997 -0.015 24.93
CO3-2 7.896e-11 6.857e-11 -10.103 -10.164 -0.061 -1.73
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.066 -41.066 0.000 28.46
O(0) 5.116e-11
O2 2.558e-11 2.558e-11 -10.592 -10.592 0.000 29.93
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 351 atm)
CH4(g) -124.05 -126.55 -2.50 CH4
CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215.
H2(g) -37.96 -41.07 -3.10 H2
H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027.
O2(g) -7.48 -10.59 -3.11 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: 441.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.10e-02 liters/mole
P * Vm / RT: 0.74053 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.64 4.397e+02 0.199 2.333e+01 2.427e+01 9.364e-01
H2O(g) 0.27 1.854e+00 0.023 9.706e-02 1.023e-01 5.280e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.734e+00 1.731e+00
----------------------------Description of solution----------------------------
pH = 2.969 Charge balance
pe = 15.898 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 428
Density (g/cm3) = 1.03693
Volume (L) = 1.11786
Activity of water = 0.971
Ionic strength = 1.111e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 1.734e+00
Temperature (deg C) = 25.00
Pressure (atm) = 441.56
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108078e+02
Total O = 5.886540e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.111e-03 1.073e-03 -2.954 -2.969 -0.015 0.00
OH- 1.371e-11 1.321e-11 -10.863 -10.879 -0.016 -2.66
H2O 5.551e+01 9.705e-01 1.744 -0.013 0.000 17.73
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -126.570 -126.570 0.000 32.22
C(4) 1.734e+00
CO2 1.733e+00 1.733e+00 0.239 0.239 0.000 31.16
HCO3- 1.111e-03 1.072e-03 -2.954 -2.970 -0.016 25.01
CO3-2 8.667e-11 7.498e-11 -10.062 -10.125 -0.063 -1.13
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.107 -41.107 0.000 28.42
O(0) 5.116e-11
O2 2.558e-11 2.558e-11 -10.592 -10.592 0.000 29.83
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 442 atm)
CH4(g) -124.15 -126.57 -2.42 CH4
CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199.
H2(g) -38.01 -41.11 -3.10 H2
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023.
O2(g) -7.42 -10.59 -3.17 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: 555.67 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.95e-02 liters/mole
P * Vm / RT: 0.89740 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.74 5.533e+02 0.191 2.427e+01 2.520e+01 9.324e-01
H2O(g) 0.37 2.342e+00 0.019 1.023e-01 1.067e-01 4.352e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.802e+00 1.798e+00
----------------------------Description of solution----------------------------
pH = 2.937 Charge balance
pe = 15.928 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 462
Density (g/cm3) = 1.04192
Volume (L) = 1.11847
Activity of water = 0.969
Ionic strength = 1.198e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.802e+00
Temperature (deg C) = 25.00
Pressure (atm) = 555.67
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.107991e+02
Total O = 5.899627e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.198e-03 1.156e-03 -2.921 -2.937 -0.016 0.00
OH- 1.387e-11 1.335e-11 -10.858 -10.875 -0.017 -2.34
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 -126.603 -126.603 0.000 32.22
C(4) 1.802e+00
CO2 1.801e+00 1.801e+00 0.255 0.256 0.000 31.35
HCO3- 1.198e-03 1.155e-03 -2.921 -2.938 -0.016 25.10
CO3-2 9.696e-11 8.351e-11 -10.013 -10.078 -0.065 -0.41
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.160 -41.159 0.000 28.38
O(0) 5.116e-11
O2 2.558e-11 2.559e-11 -10.592 -10.592 0.000 29.70
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 556 atm)
CH4(g) -124.29 -126.60 -2.32 CH4
CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191.
H2(g) -38.06 -41.16 -3.10 H2
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019.
O2(g) -7.35 -10.59 -3.24 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 = 17
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: 17.01 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.44e+00 liters/mole
P * Vm / RT: 0.92377 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.23 1.687e+01 0.928 0.000e+00 6.887e-01 6.887e-01
H2O(g) -0.85 1.398e-01 0.873 4.591e-03 5.709e-03 1.118e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.114e-01 3.113e-01
----------------------------Description of solution----------------------------
pH = 3.395 Charge balance
pe = 12.517 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 260
Density (g/cm3) = 0.99447
Volume (L) = 1.03458
Activity of water = 0.995
Ionic strength = 4.121e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 3.114e-01
Temperature (deg C) = 50.00
Pressure (atm) = 17.01
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.110010e+02
Total O = 5.612319e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.121e-04 4.025e-04 -3.385 -3.395 -0.010 0.00
OH- 1.405e-10 1.371e-10 -9.852 -9.863 -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 -106.660 -106.660 0.000 32.22
C(4) 3.114e-01
CO2 3.110e-01 3.110e-01 -0.507 -0.507 0.000 25.53
HCO3- 4.121e-04 4.023e-04 -3.385 -3.395 -0.010 25.67
CO3-2 7.496e-11 6.807e-11 -10.125 -10.167 -0.042 -3.34
H(0) 1.659e-35
H2 8.295e-36 8.296e-36 -35.081 -35.081 0.000 28.58
O(0) 3.227e-15
O2 1.614e-15 1.614e-15 -14.792 -14.792 0.000 31.89
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 17 atm)
CH4(g) -103.69 -106.66 -2.97 CH4
CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928.
H2(g) -31.94 -35.08 -3.14 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873.
O2(g) -11.75 -14.79 -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: 32.76 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.87e-01 liters/mole
P * Vm / RT: 0.84874 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.51 3.260e+01 0.864 6.887e-01 1.448e+00 7.598e-01
H2O(g) -0.79 1.613e-01 0.762 5.709e-03 7.169e-03 1.460e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.516e-01 5.516e-01
----------------------------Description of solution----------------------------
pH = 3.269 Charge balance
pe = 12.738 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 348
Density (g/cm3) = 0.99943
Volume (L) = 1.05177
Activity of water = 0.991
Ionic strength = 5.525e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 5.516e-01
Temperature (deg C) = 50.00
Pressure (atm) = 32.76
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109981e+02
Total O = 5.660216e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.525e-04 5.377e-04 -3.258 -3.269 -0.012 0.00
OH- 1.065e-10 1.035e-10 -9.973 -9.985 -0.012 -3.84
H2O 5.551e+01 9.906e-01 1.744 -0.004 0.000 18.21
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.186 -107.186 0.000 32.22
C(4) 5.516e-01
CO2 5.511e-01 5.511e-01 -0.259 -0.259 0.000 25.68
HCO3- 5.525e-04 5.374e-04 -3.258 -3.270 -0.012 25.70
CO3-2 7.735e-11 6.923e-11 -10.112 -10.160 -0.048 -3.20
H(0) 1.049e-35
H2 5.245e-36 5.246e-36 -35.280 -35.280 0.000 28.57
O(0) 7.757e-15
O2 3.879e-15 3.879e-15 -14.411 -14.411 0.000 31.85
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 33 atm)
CH4(g) -104.23 -107.19 -2.96 CH4
CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864.
H2(g) -32.14 -35.28 -3.14 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762.
O2(g) -11.36 -14.41 -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: 46.91 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.39e-01 liters/mole
P * Vm / RT: 0.77598 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.67 4.672e+01 0.809 1.448e+00 2.270e+00 8.220e-01
H2O(g) -0.73 1.860e-01 0.665 7.169e-03 9.040e-03 1.871e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.297e-01 7.295e-01
----------------------------Description of solution----------------------------
pH = 3.207 Charge balance
pe = 12.815 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 402
Density (g/cm3) = 1.00312
Volume (L) = 1.06438
Activity of water = 0.988
Ionic strength = 6.388e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 7.297e-01
Temperature (deg C) = 50.00
Pressure (atm) = 46.91
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.109944e+02
Total O = 5.695624e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.388e-04 6.207e-04 -3.195 -3.207 -0.013 0.00
OH- 9.326e-11 9.049e-11 -10.030 -10.043 -0.013 -3.86
H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.20
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.190 -107.190 0.000 32.22
C(4) 7.297e-01
CO2 7.290e-01 7.291e-01 -0.137 -0.137 0.000 25.82
HCO3- 6.388e-04 6.201e-04 -3.195 -3.208 -0.013 25.72
CO3-2 7.915e-11 7.029e-11 -10.102 -10.153 -0.052 -3.07
H(0) 9.651e-36
H2 4.826e-36 4.826e-36 -35.316 -35.316 0.000 28.57
O(0) 8.858e-15
O2 4.429e-15 4.430e-15 -14.354 -14.354 0.000 31.82
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 47 atm)
CH4(g) -104.25 -107.19 -2.94 CH4
CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809.
H2(g) -32.18 -35.32 -3.14 H2
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665.
O2(g) -11.30 -14.35 -3.06 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: 59.16 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.17e-01 liters/mole
P * Vm / RT: 0.70724 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.77 5.895e+01 0.763 2.270e+00 3.143e+00 8.727e-01
H2O(g) -0.67 2.136e-01 0.583 9.040e-03 1.139e-02 2.350e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.571e-01 8.569e-01
----------------------------Description of solution----------------------------
pH = 3.171 Charge balance
pe = 12.878 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 438
Density (g/cm3) = 1.00578
Volume (L) = 1.07329
Activity of water = 0.985
Ionic strength = 6.954e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 8.571e-01
Temperature (deg C) = 50.00
Pressure (atm) = 59.16
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.109897e+02
Total O = 5.720858e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.954e-04 6.749e-04 -3.158 -3.171 -0.013 0.00
OH- 8.656e-11 8.388e-11 -10.063 -10.076 -0.014 -3.87
H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.19
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.335 -107.335 0.000 32.22
C(4) 8.571e-01
CO2 8.564e-01 8.565e-01 -0.067 -0.067 0.000 25.93
HCO3- 6.954e-04 6.743e-04 -3.158 -3.171 -0.013 25.74
CO3-2 8.058e-11 7.121e-11 -10.094 -10.147 -0.054 -2.97
H(0) 8.448e-36
H2 4.224e-36 4.225e-36 -35.374 -35.374 0.000 28.56
O(0) 1.123e-14
O2 5.617e-15 5.618e-15 -14.251 -14.250 0.000 31.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 59 atm)
CH4(g) -104.40 -107.33 -2.93 CH4
CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763.
H2(g) -32.24 -35.37 -3.14 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583.
O2(g) -11.19 -14.25 -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: 69.46 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.46e-01 liters/mole
P * Vm / RT: 0.64379 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.84 6.921e+01 0.724 3.143e+00 4.054e+00 9.112e-01
H2O(g) -0.61 2.438e-01 0.513 1.139e-02 1.428e-02 2.890e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.459e-01 9.456e-01
----------------------------Description of solution----------------------------
pH = 3.148 Charge balance
pe = 12.906 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 462
Density (g/cm3) = 1.00768
Volume (L) = 1.07942
Activity of water = 0.984
Ionic strength = 7.333e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 9.459e-01
Temperature (deg C) = 50.00
Pressure (atm) = 69.46
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.109839e+02
Total O = 5.738322e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.333e-04 7.111e-04 -3.135 -3.148 -0.013 0.00
OH- 8.280e-11 8.018e-11 -10.082 -10.096 -0.014 -3.88
H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.18
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.339 -107.339 0.000 32.22
C(4) 9.459e-01
CO2 9.452e-01 9.453e-01 -0.024 -0.024 0.000 26.03
HCO3- 7.333e-04 7.104e-04 -3.135 -3.148 -0.014 25.75
CO3-2 8.172e-11 7.199e-11 -10.088 -10.143 -0.055 -2.89
H(0) 8.157e-36
H2 4.078e-36 4.079e-36 -35.390 -35.389 0.000 28.55
O(0) 1.177e-14
O2 5.885e-15 5.886e-15 -14.230 -14.230 0.000 31.77
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 69 atm)
CH4(g) -104.42 -107.34 -2.92 CH4
CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724.
H2(g) -32.25 -35.39 -3.14 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513.
O2(g) -11.16 -14.23 -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: 77.92 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.00e-01 liters/mole
P * Vm / RT: 0.58640 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.89 7.765e+01 0.693 4.054e+00 4.993e+00 9.391e-01
H2O(g) -0.56 2.762e-01 0.455 1.428e-02 1.776e-02 3.484e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.007e+00 1.007e+00
----------------------------Description of solution----------------------------
pH = 3.133 Charge balance
pe = 12.874 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 478
Density (g/cm3) = 1.00901
Volume (L) = 1.08355
Activity of water = 0.983
Ionic strength = 7.588e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.007e+00
Temperature (deg C) = 50.00
Pressure (atm) = 77.92
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109769e+02
Total O = 5.750161e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.588e-04 7.355e-04 -3.120 -3.133 -0.014 0.00
OH- 8.057e-11 7.798e-11 -10.094 -10.108 -0.014 -3.89
H2O 5.551e+01 9.829e-01 1.744 -0.008 0.000 18.17
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -106.945 -106.945 0.000 32.22
C(4) 1.007e+00
CO2 1.006e+00 1.006e+00 0.003 0.003 0.000 26.11
HCO3- 7.588e-04 7.348e-04 -3.120 -3.134 -0.014 25.77
CO3-2 8.262e-11 7.264e-11 -10.083 -10.139 -0.056 -2.82
H(0) 1.001e-35
H2 5.006e-36 5.007e-36 -35.301 -35.300 0.000 28.55
O(0) 7.668e-15
O2 3.834e-15 3.834e-15 -14.416 -14.416 0.000 31.75
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 78 atm)
CH4(g) -104.03 -106.95 -2.92 CH4
CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693.
H2(g) -32.16 -35.30 -3.14 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455.
O2(g) -11.34 -14.42 -3.08 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: 84.81 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.67e-01 liters/mole
P * Vm / RT: 0.53543 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.93 8.450e+01 0.668 4.993e+00 5.952e+00 9.582e-01
H2O(g) -0.51 3.108e-01 0.406 1.776e-02 2.189e-02 4.125e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.049e+00 1.048e+00
----------------------------Description of solution----------------------------
pH = 3.124 Charge balance
pe = 12.898 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 488
Density (g/cm3) = 1.00995
Volume (L) = 1.08631
Activity of water = 0.982
Ionic strength = 7.764e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.049e+00
Temperature (deg C) = 50.00
Pressure (atm) = 84.81
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.109687e+02
Total O = 5.758104e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.764e-04 7.523e-04 -3.110 -3.124 -0.014 0.00
OH- 7.920e-11 7.662e-11 -10.101 -10.116 -0.014 -3.90
H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.17
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.042 -107.042 0.000 32.22
C(4) 1.049e+00
CO2 1.048e+00 1.048e+00 0.020 0.020 0.000 26.18
HCO3- 7.764e-04 7.515e-04 -3.110 -3.124 -0.014 25.78
CO3-2 8.333e-11 7.317e-11 -10.079 -10.136 -0.056 -2.76
H(0) 9.326e-36
H2 4.663e-36 4.664e-36 -35.331 -35.331 0.000 28.55
O(0) 8.704e-15
O2 4.352e-15 4.353e-15 -14.361 -14.361 0.000 31.74
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 85 atm)
CH4(g) -104.13 -107.04 -2.91 CH4
CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668.
H2(g) -32.19 -35.33 -3.14 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406.
O2(g) -11.28 -14.36 -3.08 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: 90.48 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) 1.95 9.013e+01 0.648 5.952e+00 6.922e+00 9.708e-01
H2O(g) -0.46 3.475e-01 0.365 2.189e-02 2.669e-02 4.804e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.078e+00 1.078e+00
----------------------------Description of solution----------------------------
pH = 3.117 Charge balance
pe = 12.897 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 496
Density (g/cm3) = 1.01063
Volume (L) = 1.08818
Activity of water = 0.982
Ionic strength = 7.887e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.078e+00
Temperature (deg C) = 50.00
Pressure (atm) = 90.48
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.109590e+02
Total O = 5.763458e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.887e-04 7.641e-04 -3.103 -3.117 -0.014 0.00
OH- 7.832e-11 7.576e-11 -10.106 -10.121 -0.014 -3.90
H2O 5.551e+01 9.817e-01 1.744 -0.008 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -106.972 -106.972 0.000 32.22
C(4) 1.078e+00
CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 26.23
HCO3- 7.887e-04 7.633e-04 -3.103 -3.117 -0.014 25.78
CO3-2 8.391e-11 7.361e-11 -10.076 -10.133 -0.057 -2.72
H(0) 9.604e-36
H2 4.802e-36 4.803e-36 -35.319 -35.319 0.000 28.54
O(0) 8.108e-15
O2 4.054e-15 4.055e-15 -14.392 -14.392 0.000 31.72
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 90 atm)
CH4(g) -104.07 -106.97 -2.90 CH4
CO2(g) 1.70 0.03 -1.66 CO2 Pressure 90.1 atm, phi 0.648.
H2(g) -32.18 -35.32 -3.14 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365.
O2(g) -11.31 -14.39 -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: 95.31 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.26e-01 liters/mole
P * Vm / RT: 0.45304 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.492e+01 0.630 6.922e+00 7.901e+00 9.787e-01
H2O(g) -0.41 3.869e-01 0.328 2.669e-02 3.221e-02 5.513e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.100e+00 1.099e+00
----------------------------Description of solution----------------------------
pH = 3.112 Charge balance
pe = 12.954 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 502
Density (g/cm3) = 1.01115
Volume (L) = 1.08948
Activity of water = 0.981
Ionic strength = 7.979e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.100e+00
Temperature (deg C) = 50.00
Pressure (atm) = 95.31
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 39
Total H = 1.109480e+02
Total O = 5.767171e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.979e-04 7.729e-04 -3.098 -3.112 -0.014 0.00
OH- 7.773e-11 7.517e-11 -10.109 -10.124 -0.015 -3.91
H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.386 -107.386 0.000 32.22
C(4) 1.100e+00
CO2 1.099e+00 1.099e+00 0.041 0.041 0.000 26.27
HCO3- 7.979e-04 7.721e-04 -3.098 -3.112 -0.014 25.79
CO3-2 8.440e-11 7.398e-11 -10.074 -10.131 -0.057 -2.68
H(0) 7.505e-36
H2 3.752e-36 3.753e-36 -35.426 -35.426 0.000 28.54
O(0) 1.314e-14
O2 6.571e-15 6.572e-15 -14.182 -14.182 0.000 31.71
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 95 atm)
CH4(g) -104.49 -107.39 -2.90 CH4
CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630.
H2(g) -32.29 -35.43 -3.14 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328.
O2(g) -11.10 -14.18 -3.09 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: 99.73 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.12e-01 liters/mole
P * Vm / RT: 0.42149 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.00 9.930e+01 0.614 7.901e+00 8.884e+00 9.831e-01
H2O(g) -0.37 4.297e-01 0.296 3.221e-02 3.845e-02 6.244e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.117e+00 1.116e+00
----------------------------Description of solution----------------------------
pH = 3.108 Charge balance
pe = 12.990 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 507
Density (g/cm3) = 1.01158
Volume (L) = 1.09046
Activity of water = 0.981
Ionic strength = 8.053e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.117e+00
Temperature (deg C) = 50.00
Pressure (atm) = 99.73
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 39
Total H = 1.109355e+02
Total O = 5.769920e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.053e-04 7.800e-04 -3.094 -3.108 -0.014 0.00
OH- 7.730e-11 7.474e-11 -10.112 -10.126 -0.015 -3.91
H2O 5.551e+01 9.810e-01 1.744 -0.008 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.638 -107.638 0.000 32.22
C(4) 1.117e+00
CO2 1.116e+00 1.116e+00 0.048 0.048 0.000 26.31
HCO3- 8.053e-04 7.792e-04 -3.094 -3.108 -0.014 25.80
CO3-2 8.483e-11 7.433e-11 -10.071 -10.129 -0.057 -2.65
H(0) 6.443e-36
H2 3.221e-36 3.222e-36 -35.492 -35.492 0.000 28.54
O(0) 1.767e-14
O2 8.833e-15 8.835e-15 -14.054 -14.054 0.000 31.70
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 100 atm)
CH4(g) -104.74 -107.64 -2.90 CH4
CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614.
H2(g) -32.36 -35.49 -3.14 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296.
O2(g) -10.97 -14.05 -3.09 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: 104.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.01e-01 liters/mole
P * Vm / RT: 0.39627 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.02 1.037e+02 0.599 8.884e+00 9.869e+00 9.852e-01
H2O(g) -0.32 4.774e-01 0.268 3.845e-02 4.543e-02 6.985e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.131e+00 1.131e+00
----------------------------Description of solution----------------------------
pH = 3.104 Charge balance
pe = 13.003 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 511
Density (g/cm3) = 1.01198
Volume (L) = 1.09127
Activity of water = 0.981
Ionic strength = 8.120e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.215e-09
Total CO2 (mol/kg) = 1.131e+00
Temperature (deg C) = 50.00
Pressure (atm) = 104.19
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.109216e+02
Total O = 5.772189e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.120e-04 7.864e-04 -3.090 -3.104 -0.014 0.00
OH- 7.694e-11 7.439e-11 -10.114 -10.128 -0.015 -3.92
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.707 -107.707 0.000 32.22
C(4) 1.131e+00
CO2 1.131e+00 1.131e+00 0.053 0.053 0.000 26.35
HCO3- 8.120e-04 7.855e-04 -3.090 -3.105 -0.014 25.80
CO3-2 8.527e-11 7.467e-11 -10.069 -10.127 -0.058 -2.61
H(0) 6.153e-36
H2 3.076e-36 3.077e-36 -35.512 -35.512 0.000 28.54
O(0) 1.919e-14
O2 9.596e-15 9.598e-15 -14.018 -14.018 0.000 31.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 104 atm)
CH4(g) -104.82 -107.71 -2.89 CH4
CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599.
H2(g) -32.38 -35.51 -3.14 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268.
O2(g) -10.93 -14.02 -3.09 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: 109.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.17e-02 liters/mole
P * Vm / RT: 0.37734 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.04 1.086e+02 0.582 9.869e+00 1.085e+01 9.855e-01
H2O(g) -0.27 5.319e-01 0.241 4.543e-02 5.316e-02 7.726e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.146e+00 1.145e+00
----------------------------Description of solution----------------------------
pH = 3.101 Charge balance
pe = 13.040 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 515
Density (g/cm3) = 1.01238
Volume (L) = 1.09203
Activity of water = 0.981
Ionic strength = 8.188e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.146e+00
Temperature (deg C) = 50.00
Pressure (atm) = 109.15
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.109061e+02
Total O = 5.774322e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.188e-04 7.928e-04 -3.087 -3.101 -0.014 0.00
OH- 7.662e-11 7.407e-11 -10.116 -10.130 -0.015 -3.92
H2O 5.551e+01 9.805e-01 1.744 -0.009 0.000 18.15
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.974 -107.973 0.000 32.22
C(4) 1.146e+00
CO2 1.145e+00 1.146e+00 0.059 0.059 0.000 26.40
HCO3- 8.188e-04 7.920e-04 -3.087 -3.101 -0.014 25.81
CO3-2 8.576e-11 7.506e-11 -10.067 -10.125 -0.058 -2.57
H(0) 5.242e-36
H2 2.621e-36 2.622e-36 -35.581 -35.581 0.000 28.54
O(0) 2.616e-14
O2 1.308e-14 1.308e-14 -13.883 -13.883 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 109 atm)
CH4(g) -105.09 -107.97 -2.89 CH4
CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582.
H2(g) -32.45 -35.58 -3.14 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241.
O2(g) -10.79 -13.88 -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: 115.11 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.40e-02 liters/mole
P * Vm / RT: 0.36473 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.145e+02 0.563 1.085e+01 1.184e+01 9.845e-01
H2O(g) -0.22 5.959e-01 0.216 5.316e-02 6.161e-02 8.453e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.162e+00 1.161e+00
----------------------------Description of solution----------------------------
pH = 3.097 Charge balance
pe = 13.011 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 520
Density (g/cm3) = 1.01284
Volume (L) = 1.09282
Activity of water = 0.980
Ionic strength = 8.262e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.162e+00
Temperature (deg C) = 50.00
Pressure (atm) = 115.11
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.108892e+02
Total O = 5.776576e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.262e-04 7.999e-04 -3.083 -3.097 -0.014 0.00
OH- 7.632e-11 7.376e-11 -10.117 -10.132 -0.015 -3.93
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.14
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.708 -107.708 0.000 32.22
C(4) 1.162e+00
CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 26.45
HCO3- 8.262e-04 7.990e-04 -3.083 -3.097 -0.015 25.82
CO3-2 8.634e-11 7.553e-11 -10.064 -10.122 -0.058 -2.53
H(0) 6.060e-36
H2 3.030e-36 3.031e-36 -35.519 -35.518 0.000 28.53
O(0) 1.934e-14
O2 9.670e-15 9.672e-15 -14.015 -14.015 0.000 31.67
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 115 atm)
CH4(g) -104.83 -107.71 -2.88 CH4
CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563.
H2(g) -32.38 -35.52 -3.14 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216.
O2(g) -10.92 -14.01 -3.10 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: 122.59 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.76e-02 liters/mole
P * Vm / RT: 0.35858 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.09 1.219e+02 0.541 1.184e+01 1.282e+01 9.826e-01
H2O(g) -0.17 6.729e-01 0.192 6.161e-02 7.076e-02 9.149e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.180e+00 1.178e+00
----------------------------Description of solution----------------------------
pH = 3.093 Charge balance
pe = 12.984 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 525
Density (g/cm3) = 1.01337
Volume (L) = 1.09368
Activity of water = 0.980
Ionic strength = 8.347e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.180e+00
Temperature (deg C) = 50.00
Pressure (atm) = 122.59
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.108709e+02
Total O = 5.779145e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.347e-04 8.080e-04 -3.078 -3.093 -0.014 0.00
OH- 7.601e-11 7.345e-11 -10.119 -10.134 -0.015 -3.93
H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.14
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.461 -107.461 0.000 32.22
C(4) 1.180e+00
CO2 1.179e+00 1.179e+00 0.071 0.071 0.000 26.52
HCO3- 8.347e-04 8.072e-04 -3.078 -3.093 -0.015 25.83
CO3-2 8.706e-11 7.612e-11 -10.060 -10.119 -0.058 -2.47
H(0) 6.924e-36
H2 3.462e-36 3.463e-36 -35.461 -35.461 0.000 28.53
O(0) 1.459e-14
O2 7.293e-15 7.295e-15 -14.137 -14.137 0.000 31.65
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 123 atm)
CH4(g) -104.59 -107.46 -2.87 CH4
CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541.
H2(g) -32.32 -35.46 -3.14 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192.
O2(g) -11.03 -14.14 -3.10 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: 132.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.20e-02 liters/mole
P * Vm / RT: 0.35909 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.799e-01
H2O(g) -0.12 7.671e-01 0.170 7.076e-02 8.056e-02 9.798e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.200e+00 1.198e+00
----------------------------Description of solution----------------------------
pH = 3.087 Charge balance
pe = 12.998 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 531
Density (g/cm3) = 1.01401
Volume (L) = 1.09466
Activity of water = 0.980
Ionic strength = 8.449e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 1.200e+00
Temperature (deg C) = 50.00
Pressure (atm) = 132.19
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.108513e+02
Total O = 5.782185e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.449e-04 8.177e-04 -3.073 -3.087 -0.014 0.00
OH- 7.569e-11 7.314e-11 -10.121 -10.136 -0.015 -3.94
H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.13
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.526 -107.526 0.000 32.22
C(4) 1.200e+00
CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 26.61
HCO3- 8.449e-04 8.168e-04 -3.073 -3.088 -0.015 25.84
CO3-2 8.799e-11 7.688e-11 -10.056 -10.114 -0.059 -2.40
H(0) 6.596e-36
H2 3.298e-36 3.299e-36 -35.482 -35.482 0.000 28.53
O(0) 1.576e-14
O2 7.882e-15 7.884e-15 -14.103 -14.103 0.000 31.63
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 132 atm)
CH4(g) -104.66 -107.53 -2.87 CH4
CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516.
H2(g) -32.35 -35.48 -3.14 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170.
O2(g) -11.00 -14.10 -3.11 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: 144.55 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.73e-02 liters/mole
P * Vm / RT: 0.36659 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.16 1.437e+02 0.488 1.380e+01 1.478e+01 9.766e-01
H2O(g) -0.05 8.840e-01 0.148 8.056e-02 9.094e-02 1.038e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.224e+00 1.221e+00
----------------------------Description of solution----------------------------
pH = 3.081 Charge balance
pe = 13.022 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 539
Density (g/cm3) = 1.01478
Volume (L) = 1.09578
Activity of water = 0.979
Ionic strength = 8.571e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 1.224e+00
Temperature (deg C) = 50.00
Pressure (atm) = 144.55
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 61
Total H = 1.108306e+02
Total O = 5.785824e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.571e-04 8.294e-04 -3.067 -3.081 -0.014 0.00
OH- 7.538e-11 7.282e-11 -10.123 -10.138 -0.015 -3.96
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.12
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.666 -107.666 0.000 32.22
C(4) 1.224e+00
CO2 1.223e+00 1.223e+00 0.087 0.087 0.000 26.72
HCO3- 8.571e-04 8.285e-04 -3.067 -3.082 -0.015 25.86
CO3-2 8.920e-11 7.786e-11 -10.050 -10.109 -0.059 -2.30
H(0) 6.005e-36
H2 3.002e-36 3.003e-36 -35.523 -35.522 0.000 28.52
O(0) 1.855e-14
O2 9.273e-15 9.275e-15 -14.033 -14.033 0.000 31.61
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 145 atm)
CH4(g) -104.81 -107.67 -2.85 CH4
CO2(g) 1.73 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488.
H2(g) -32.39 -35.52 -3.14 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148.
O2(g) -10.92 -14.03 -3.12 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: 0.38152 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.20 1.594e+02 0.457 1.478e+01 1.575e+01 9.728e-01
H2O(g) 0.01 1.030e+00 0.129 9.094e-02 1.018e-01 1.087e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.251e+00 1.249e+00
----------------------------Description of solution----------------------------
pH = 3.074 Charge balance
pe = 13.033 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 548
Density (g/cm3) = 1.01572
Volume (L) = 1.09707
Activity of water = 0.979
Ionic strength = 8.719e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.224e-09
Total CO2 (mol/kg) = 1.251e+00
Temperature (deg C) = 50.00
Pressure (atm) = 160.38
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 55
Total H = 1.108088e+02
Total O = 5.790177e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.719e-04 8.435e-04 -3.060 -3.074 -0.014 0.00
OH- 7.509e-11 7.252e-11 -10.124 -10.140 -0.015 -3.97
H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.11
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.701 -107.701 0.000 32.22
C(4) 1.251e+00
CO2 1.250e+00 1.250e+00 0.097 0.097 0.000 26.86
HCO3- 8.719e-04 8.426e-04 -3.060 -3.074 -0.015 25.88
CO3-2 9.074e-11 7.913e-11 -10.042 -10.102 -0.059 -2.18
H(0) 5.785e-36
H2 2.893e-36 2.893e-36 -35.539 -35.539 0.000 28.51
O(0) 1.935e-14
O2 9.675e-15 9.677e-15 -14.014 -14.014 0.000 31.58
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 160 atm)
CH4(g) -104.86 -107.70 -2.84 CH4
CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457.
H2(g) -32.40 -35.54 -3.14 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129.
O2(g) -10.89 -14.01 -3.12 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: 180.54 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.94e-02 liters/mole
P * Vm / RT: 0.40446 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.25 1.793e+02 0.426 1.575e+01 1.672e+01 9.686e-01
H2O(g) 0.08 1.213e+00 0.111 1.018e-01 1.131e-01 1.125e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.283e+00 1.280e+00
----------------------------Description of solution----------------------------
pH = 3.065 Charge balance
pe = 13.062 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 559
Density (g/cm3) = 1.01686
Volume (L) = 1.09852
Activity of water = 0.978
Ionic strength = 8.898e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.225e-09
Total CO2 (mol/kg) = 1.283e+00
Temperature (deg C) = 50.00
Pressure (atm) = 180.54
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 71
Total H = 1.107863e+02
Total O = 5.795340e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.898e-04 8.606e-04 -3.051 -3.065 -0.014 0.00
OH- 7.484e-11 7.225e-11 -10.126 -10.141 -0.015 -3.99
H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.09
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.861 -107.861 0.000 32.22
C(4) 1.283e+00
CO2 1.282e+00 1.282e+00 0.108 0.108 0.000 27.03
HCO3- 8.898e-04 8.596e-04 -3.051 -3.066 -0.015 25.90
CO3-2 9.273e-11 8.077e-11 -10.033 -10.093 -0.060 -2.03
H(0) 5.169e-36
H2 2.585e-36 2.585e-36 -35.588 -35.588 0.000 28.51
O(0) 2.327e-14
O2 1.163e-14 1.164e-14 -13.934 -13.934 0.000 31.53
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 181 atm)
CH4(g) -105.04 -107.86 -2.82 CH4
CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426.
H2(g) -32.45 -35.59 -3.14 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111.
O2(g) -10.80 -13.93 -3.14 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: 205.97 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.62e-02 liters/mole
P * Vm / RT: 0.43616 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.31 2.045e+02 0.395 1.672e+01 1.768e+01 9.640e-01
H2O(g) 0.16 1.441e+00 0.095 1.131e-01 1.246e-01 1.149e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.319e+00 1.316e+00
----------------------------Description of solution----------------------------
pH = 3.055 Charge balance
pe = 13.106 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 573
Density (g/cm3) = 1.01821
Volume (L) = 1.10015
Activity of water = 0.978
Ionic strength = 9.113e-04
Mass of water (kg) = 9.977e-01
Total alkalinity (eq/kg) = 1.225e-09
Total CO2 (mol/kg) = 1.319e+00
Temperature (deg C) = 50.00
Pressure (atm) = 205.97
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 77
Total H = 1.107633e+02
Total O = 5.801399e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.113e-04 8.811e-04 -3.040 -3.055 -0.015 0.00
OH- 7.464e-11 7.204e-11 -10.127 -10.142 -0.015 -4.01
H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -108.140 -108.140 0.000 32.22
C(4) 1.319e+00
CO2 1.318e+00 1.319e+00 0.120 0.120 0.000 27.25
HCO3- 9.113e-04 8.800e-04 -3.040 -3.055 -0.015 25.94
CO3-2 9.526e-11 8.286e-11 -10.021 -10.082 -0.061 -1.85
H(0) 4.293e-36
H2 2.146e-36 2.147e-36 -35.668 -35.668 0.000 28.49
O(0) 3.206e-14
O2 1.603e-14 1.603e-14 -13.795 -13.795 0.000 31.48
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 206 atm)
CH4(g) -105.34 -108.14 -2.80 CH4
CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395.
H2(g) -32.53 -35.67 -3.14 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095.
O2(g) -10.64 -13.80 -3.15 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: 237.81 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.33e-02 liters/mole
P * Vm / RT: 0.47756 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.37 2.361e+02 0.365 1.768e+01 1.864e+01 9.591e-01
H2O(g) 0.24 1.724e+00 0.081 1.246e-01 1.361e-01 1.157e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.360e+00 1.357e+00
----------------------------Description of solution----------------------------
pH = 3.043 Charge balance
pe = 13.090 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 589
Density (g/cm3) = 1.01982
Volume (L) = 1.10194
Activity of water = 0.977
Ionic strength = 9.371e-04
Mass of water (kg) = 9.975e-01
Total alkalinity (eq/kg) = 1.225e-09
Total CO2 (mol/kg) = 1.360e+00
Temperature (deg C) = 50.00
Pressure (atm) = 237.81
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 89
Total H = 1.107402e+02
Total O = 5.808417e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.371e-04 9.057e-04 -3.028 -3.043 -0.015 0.00
OH- 7.454e-11 7.191e-11 -10.128 -10.143 -0.016 -4.04
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -107.919 -107.919 0.000 32.22
C(4) 1.360e+00
CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 27.52
HCO3- 9.371e-04 9.046e-04 -3.028 -3.044 -0.015 25.98
CO3-2 9.849e-11 8.553e-11 -10.007 -10.068 -0.061 -1.62
H(0) 4.730e-36
H2 2.365e-36 2.365e-36 -35.626 -35.626 0.000 28.48
O(0) 2.477e-14
O2 1.239e-14 1.239e-14 -13.907 -13.907 0.000 31.42
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 238 atm)
CH4(g) -105.15 -107.92 -2.77 CH4
CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365.
H2(g) -32.49 -35.63 -3.14 H2
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081.
O2(g) -10.74 -13.91 -3.17 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: 277.42 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.06e-02 liters/mole
P * Vm / RT: 0.52985 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.44 2.753e+02 0.338 1.864e+01 1.960e+01 9.542e-01
H2O(g) 0.32 2.074e+00 0.069 1.361e-01 1.476e-01 1.146e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.407e+00 1.403e+00
----------------------------Description of solution----------------------------
pH = 3.029 Charge balance
pe = 13.737 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 608
Density (g/cm3) = 1.02170
Volume (L) = 1.10387
Activity of water = 0.976
Ionic strength = 9.682e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.226e-09
Total CO2 (mol/kg) = 1.407e+00
Temperature (deg C) = 50.00
Pressure (atm) = 277.42
Electrical balance (eq) = -1.223e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.107173e+02
Total O = 5.816425e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.682e-04 9.354e-04 -3.014 -3.029 -0.015 0.00
OH- 7.458e-11 7.191e-11 -10.127 -10.143 -0.016 -4.08
H2O 5.551e+01 9.761e-01 1.744 -0.011 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -112.995 -112.994 0.000 32.22
C(4) 1.407e+00
CO2 1.406e+00 1.406e+00 0.148 0.148 0.000 27.84
HCO3- 9.682e-04 9.342e-04 -3.014 -3.030 -0.016 26.03
CO3-2 1.026e-10 8.891e-11 -9.989 -10.051 -0.062 -1.34
H(0) 2.454e-37
H2 1.227e-37 1.227e-37 -36.911 -36.911 0.000 28.47
O(0) 8.504e-12
O2 4.252e-12 4.253e-12 -11.371 -11.371 0.000 31.34
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 277 atm)
CH4(g) -110.26 -112.99 -2.74 CH4
CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338.
H2(g) -33.77 -36.91 -3.14 H2
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069.
O2(g) -8.18 -11.37 -3.19 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: 326.43 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.83e-02 liters/mole
P * Vm / RT: 0.59453 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.51 3.239e+02 0.315 1.960e+01 2.055e+01 9.496e-01
H2O(g) 0.40 2.502e+00 0.059 1.476e-01 1.587e-01 1.113e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.457e+00 1.453e+00
----------------------------Description of solution----------------------------
pH = 3.013 Charge balance
pe = 13.753 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 632
Density (g/cm3) = 1.02390
Volume (L) = 1.10589
Activity of water = 0.975
Ionic strength = 1.006e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 1.226e-09
Total CO2 (mol/kg) = 1.457e+00
Temperature (deg C) = 50.00
Pressure (atm) = 326.43
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.106950e+02
Total O = 5.825401e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.006e-03 9.711e-04 -2.998 -3.013 -0.015 0.00
OH- 7.481e-11 7.210e-11 -10.126 -10.142 -0.016 -4.12
H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 17.98
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -113.002 -113.002 0.000 32.22
C(4) 1.457e+00
CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 28.23
HCO3- 1.006e-03 9.699e-04 -2.998 -3.013 -0.016 26.09
CO3-2 1.078e-10 9.320e-11 -9.968 -10.031 -0.063 -1.00
H(0) 2.337e-37
H2 1.169e-37 1.169e-37 -36.932 -36.932 0.000 28.45
O(0) 8.500e-12
O2 4.250e-12 4.251e-12 -11.372 -11.372 0.000 31.25
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 326 atm)
CH4(g) -110.31 -113.00 -2.69 CH4
CO2(g) 1.76 0.16 -1.59 CO2 Pressure 323.9 atm, phi 0.315.
H2(g) -33.80 -36.93 -3.14 H2
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059.
O2(g) -8.15 -11.37 -3.22 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: 386.88 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.62e-02 liters/mole
P * Vm / RT: 0.67352 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.58 3.839e+02 0.296 2.055e+01 2.149e+01 9.455e-01
H2O(g) 0.48 3.023e+00 0.051 1.587e-01 1.693e-01 1.055e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.512e+00 1.508e+00
----------------------------Description of solution----------------------------
pH = 2.994 Charge balance
pe = 13.771 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 660
Density (g/cm3) = 1.02643
Volume (L) = 1.10792
Activity of water = 0.974
Ionic strength = 1.051e-03
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 1.226e-09
Total CO2 (mol/kg) = 1.512e+00
Temperature (deg C) = 50.00
Pressure (atm) = 386.88
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.106739e+02
Total O = 5.835241e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.051e-03 1.014e-03 -2.978 -2.994 -0.015 0.00
OH- 7.531e-11 7.253e-11 -10.123 -10.139 -0.016 -4.16
H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.94
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -113.015 -113.015 0.000 32.22
C(4) 1.512e+00
CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 28.69
HCO3- 1.051e-03 1.013e-03 -2.978 -2.994 -0.016 26.16
CO3-2 1.144e-10 9.866e-11 -9.942 -10.006 -0.064 -0.60
H(0) 2.199e-37
H2 1.100e-37 1.100e-37 -36.959 -36.959 0.000 28.42
O(0) 8.517e-12
O2 4.259e-12 4.260e-12 -11.371 -11.371 0.000 31.14
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 387 atm)
CH4(g) -110.37 -113.01 -2.64 CH4
CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296.
H2(g) -33.82 -36.96 -3.14 H2
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051.
O2(g) -8.11 -11.37 -3.26 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: 461.38 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.42e-02 liters/mole
P * Vm / RT: 0.76939 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.66 4.577e+02 0.282 2.149e+01 2.244e+01 9.428e-01
H2O(g) 0.56 3.651e+00 0.044 1.693e-01 1.789e-01 9.688e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.570e+00 1.565e+00
----------------------------Description of solution----------------------------
pH = 2.972 Charge balance
pe = 13.792 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 694
Density (g/cm3) = 1.02933
Volume (L) = 1.10979
Activity of water = 0.973
Ionic strength = 1.106e-03
Mass of water (kg) = 9.968e-01
Total alkalinity (eq/kg) = 1.226e-09
Total CO2 (mol/kg) = 1.570e+00
Temperature (deg C) = 50.00
Pressure (atm) = 461.38
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.106545e+02
Total O = 5.845704e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.106e-03 1.067e-03 -2.956 -2.972 -0.016 0.00
OH- 7.618e-11 7.330e-11 -10.118 -10.135 -0.017 -4.22
H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 17.89
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -113.032 -113.032 0.000 32.22
C(4) 1.570e+00
CO2 1.569e+00 1.569e+00 0.196 0.196 0.000 29.24
HCO3- 1.106e-03 1.065e-03 -2.956 -2.973 -0.016 26.25
CO3-2 1.228e-10 1.056e-10 -9.911 -9.976 -0.066 -0.12
H(0) 2.041e-37
H2 1.021e-37 1.021e-37 -36.991 -36.991 0.000 28.40
O(0) 8.533e-12
O2 4.266e-12 4.267e-12 -11.370 -11.370 0.000 31.01
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 461 atm)
CH4(g) -110.45 -113.03 -2.58 CH4
CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282.
H2(g) -33.85 -36.99 -3.14 H2
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044.
O2(g) -8.07 -11.37 -3.30 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: 553.39 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.24e-02 liters/mole
P * Vm / RT: 0.88558 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.74 5.490e+02 0.274 2.244e+01 2.338e+01 9.426e-01
H2O(g) 0.64 4.402e+00 0.039 1.789e-01 1.875e-01 8.515e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.628e+00 1.622e+00
----------------------------Description of solution----------------------------
pH = 2.946 Charge balance
pe = 13.816 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 736
Density (g/cm3) = 1.03265
Volume (L) = 1.11125
Activity of water = 0.972
Ionic strength = 1.174e-03
Mass of water (kg) = 9.966e-01
Total alkalinity (eq/kg) = 1.226e-09
Total CO2 (mol/kg) = 1.628e+00
Temperature (deg C) = 50.00
Pressure (atm) = 553.39
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.106375e+02
Total O = 5.856342e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.174e-03 1.131e-03 -2.930 -2.946 -0.016 0.00
OH- 7.755e-11 7.455e-11 -10.110 -10.128 -0.017 -4.28
H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.82
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -113.055 -113.055 0.000 32.22
C(4) 1.628e+00
CO2 1.627e+00 1.627e+00 0.211 0.211 0.000 29.87
HCO3- 1.174e-03 1.130e-03 -2.930 -2.947 -0.017 26.35
CO3-2 1.338e-10 1.146e-10 -9.874 -9.941 -0.067 0.45
H(0) 1.864e-37
H2 9.319e-38 9.322e-38 -37.031 -37.030 0.000 28.36
O(0) 8.540e-12
O2 4.270e-12 4.271e-12 -11.370 -11.369 0.000 30.86
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 553 atm)
CH4(g) -110.55 -113.05 -2.51 CH4
CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274.
H2(g) -33.89 -37.03 -3.14 H2
H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039.
O2(g) -8.02 -11.37 -3.35 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: 667.73 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.08e-02 liters/mole
P * Vm / RT: 1.02701 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.82 6.624e+02 0.272 2.338e+01 2.432e+01 9.463e-01
H2O(g) 0.72 5.295e+00 0.035 1.875e-01 1.944e-01 6.976e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.682e+00 1.676e+00
----------------------------Description of solution----------------------------
pH = 2.917 Charge balance
pe = 13.843 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 789
Density (g/cm3) = 1.03642
Volume (L) = 1.11190
Activity of water = 0.971
Ionic strength = 1.259e-03
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 1.227e-09
Total CO2 (mol/kg) = 1.682e+00
Temperature (deg C) = 50.00
Pressure (atm) = 667.73
Electrical balance (eq) = -1.223e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.106236e+02
Total O = 5.866378e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.259e-03 1.212e-03 -2.900 -2.917 -0.017 0.00
OH- 7.963e-11 7.647e-11 -10.099 -10.117 -0.018 -4.35
H2O 5.551e+01 9.714e-01 1.744 -0.013 0.000 17.74
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -113.085 -113.085 0.000 32.22
C(4) 1.682e+00
CO2 1.681e+00 1.681e+00 0.225 0.226 0.000 30.61
HCO3- 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 26.48
CO3-2 1.482e-10 1.264e-10 -9.829 -9.898 -0.069 1.12
H(0) 1.666e-37
H2 8.330e-38 8.333e-38 -37.079 -37.079 0.000 28.33
O(0) 8.546e-12
O2 4.273e-12 4.274e-12 -11.369 -11.369 0.000 30.68
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 668 atm)
CH4(g) -110.67 -113.09 -2.42 CH4
CO2(g) 1.74 0.23 -1.51 CO2 Pressure 662.4 atm, phi 0.272.
H2(g) -33.94 -37.08 -3.14 H2
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035.
O2(g) -7.95 -11.37 -3.42 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: 811.50 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.92e-02 liters/mole
P * Vm / RT: 1.20102 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.91 8.051e+02 0.278 2.432e+01 2.528e+01 9.569e-01
H2O(g) 0.80 6.351e+00 0.032 1.944e-01 1.994e-01 4.991e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.725e+00 1.719e+00
----------------------------Description of solution----------------------------
pH = 2.881 Charge balance
pe = 13.876 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 856
Density (g/cm3) = 1.04075
Volume (L) = 1.11105
Activity of water = 0.971
Ionic strength = 1.367e-03
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 1.227e-09
Total CO2 (mol/kg) = 1.725e+00
Temperature (deg C) = 50.00
Pressure (atm) = 811.50
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.106136e+02
Total O = 5.874504e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.367e-03 1.314e-03 -2.864 -2.881 -0.017 0.00
OH- 8.276e-11 7.937e-11 -10.082 -10.100 -0.018 -4.42
H2O 5.551e+01 9.706e-01 1.744 -0.013 0.000 17.65
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -113.127 -113.127 0.000 32.22
C(4) 1.725e+00
CO2 1.724e+00 1.725e+00 0.237 0.237 0.000 31.47
HCO3- 1.367e-03 1.312e-03 -2.864 -2.882 -0.018 26.62
CO3-2 1.676e-10 1.422e-10 -9.776 -9.847 -0.071 1.90
H(0) 1.447e-37
H2 7.235e-38 7.238e-38 -37.141 -37.140 0.000 28.29
O(0) 8.566e-12
O2 4.283e-12 4.284e-12 -11.368 -11.368 0.000 30.48
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 811 atm)
CH4(g) -110.82 -113.13 -2.31 CH4
CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278.
H2(g) -34.00 -37.14 -3.14 H2
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032.
O2(g) -7.87 -11.37 -3.50 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 = 19
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: 20.22 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.31e+00 liters/mole
P * Vm / RT: 0.92873 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.30 1.978e+01 0.933 0.000e+00 7.456e-01 7.456e-01
H2O(g) -0.36 4.352e-01 0.875 1.332e-02 1.640e-02 3.078e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.544e-01 2.544e-01
----------------------------Description of solution----------------------------
pH = 3.457 Charge balance
pe = 10.803 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 326
Density (g/cm3) = 0.98108
Volume (L) = 1.04310
Activity of water = 0.996
Ionic strength = 3.573e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 1.216e-09
Total CO2 (mol/kg) = 2.544e-01
Temperature (deg C) = 75.00
Pressure (atm) = 20.22
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.109796e+02
Total O = 5.599852e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.573e-04 3.491e-04 -3.447 -3.457 -0.010 0.00
OH- 6.089e-10 5.945e-10 -9.215 -9.226 -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 -96.489 -96.489 0.000 32.22
C(4) 2.544e-01
CO2 2.541e-01 2.541e-01 -0.595 -0.595 0.000 22.79
HCO3- 3.573e-04 3.489e-04 -3.447 -3.457 -0.010 25.59
CO3-2 8.408e-11 7.646e-11 -10.075 -10.117 -0.041 -4.97
H(0) 2.734e-32
H2 1.367e-32 1.367e-32 -31.864 -31.864 0.000 28.57
O(0) 2.811e-15
O2 1.405e-15 1.405e-15 -14.852 -14.852 0.000 32.93
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 20 atm)
CH4(g) -93.45 -96.49 -3.04 CH4
CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933.
H2(g) -28.73 -31.86 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875.
O2(g) -11.74 -14.85 -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: 38.63 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.38e-01 liters/mole
P * Vm / RT: 0.86269 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.58 3.813e+01 0.875 7.456e-01 1.547e+00 8.016e-01
H2O(g) -0.30 4.989e-01 0.770 1.640e-02 2.024e-02 3.840e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.529e-01 4.528e-01
----------------------------Description of solution----------------------------
pH = 3.330 Charge balance
pe = 11.330 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 438
Density (g/cm3) = 0.98595
Volume (L) = 1.05660
Activity of water = 0.992
Ionic strength = 4.802e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 4.529e-01
Temperature (deg C) = 75.00
Pressure (atm) = 38.63
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109719e+02
Total O = 5.639151e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.802e-04 4.675e-04 -3.319 -3.330 -0.012 0.00
OH- 4.616e-10 4.490e-10 -9.336 -9.348 -0.012 -4.58
H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.448 -99.448 0.000 32.22
C(4) 4.529e-01
CO2 4.525e-01 4.525e-01 -0.344 -0.344 0.000 23.05
HCO3- 4.802e-04 4.672e-04 -3.319 -3.330 -0.012 25.63
CO3-2 8.696e-11 7.796e-11 -10.061 -10.108 -0.047 -4.79
H(0) 4.255e-33
H2 2.127e-33 2.128e-33 -32.672 -32.672 0.000 28.56
O(0) 1.114e-13
O2 5.570e-14 5.571e-14 -13.254 -13.254 0.000 32.88
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 39 atm)
CH4(g) -96.43 -99.45 -3.02 CH4
CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875.
H2(g) -29.54 -32.67 -3.13 H2
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770.
O2(g) -10.13 -13.25 -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: 55.37 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.13e-01 liters/mole
P * Vm / RT: 0.80076 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.74 5.480e+01 0.825 1.547e+00 2.395e+00 8.481e-01
H2O(g) -0.24 5.705e-01 0.679 2.024e-02 2.494e-02 4.695e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.049e-01 6.047e-01
----------------------------Description of solution----------------------------
pH = 3.266 Charge balance
pe = 11.401 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 508
Density (g/cm3) = 0.98968
Volume (L) = 1.06680
Activity of water = 0.990
Ionic strength = 5.580e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 6.049e-01
Temperature (deg C) = 75.00
Pressure (atm) = 55.37
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.109626e+02
Total O = 5.669061e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.580e-04 5.423e-04 -3.253 -3.266 -0.012 0.00
OH- 4.032e-10 3.914e-10 -9.394 -9.407 -0.013 -4.64
H2O 5.551e+01 9.897e-01 1.744 -0.004 0.000 18.43
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.386 -99.386 0.000 32.22
C(4) 6.049e-01
CO2 6.044e-01 6.045e-01 -0.219 -0.219 0.000 23.28
HCO3- 5.580e-04 5.419e-04 -3.253 -3.266 -0.013 25.67
CO3-2 8.921e-11 7.933e-11 -10.050 -10.101 -0.051 -4.62
H(0) 4.056e-33
H2 2.028e-33 2.028e-33 -32.693 -32.693 0.000 28.55
O(0) 1.182e-13
O2 5.912e-14 5.912e-14 -13.228 -13.228 0.000 32.83
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 55 atm)
CH4(g) -96.38 -99.39 -3.00 CH4
CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825.
H2(g) -29.56 -32.69 -3.13 H2
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679.
O2(g) -10.10 -13.23 -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: 70.36 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.02e-01 liters/mole
P * Vm / RT: 0.74391 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.84 6.971e+01 0.782 2.395e+00 3.280e+00 8.849e-01
H2O(g) -0.19 6.498e-01 0.600 2.494e-02 3.057e-02 5.638e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.202e-01 7.198e-01
----------------------------Description of solution----------------------------
pH = 3.226 Charge balance
pe = 11.449 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 557
Density (g/cm3) = 0.99253
Volume (L) = 1.07443
Activity of water = 0.988
Ionic strength = 6.117e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 7.202e-01
Temperature (deg C) = 75.00
Pressure (atm) = 70.36
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.109513e+02
Total O = 5.691516e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.117e-04 5.938e-04 -3.213 -3.226 -0.013 0.00
OH- 3.725e-10 3.611e-10 -9.429 -9.442 -0.014 -4.69
H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.42
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.385 -99.385 0.000 32.22
C(4) 7.202e-01
CO2 7.196e-01 7.197e-01 -0.143 -0.143 0.000 23.48
HCO3- 6.117e-04 5.933e-04 -3.213 -3.227 -0.013 25.70
CO3-2 9.108e-11 8.058e-11 -10.041 -10.094 -0.053 -4.48
H(0) 3.845e-33
H2 1.923e-33 1.923e-33 -32.716 -32.716 0.000 28.54
O(0) 1.274e-13
O2 6.371e-14 6.372e-14 -13.196 -13.196 0.000 32.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 70 atm)
CH4(g) -96.39 -99.39 -2.99 CH4
CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782.
H2(g) -29.58 -32.72 -3.13 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600.
O2(g) -10.06 -13.20 -3.14 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: 83.71 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.36e-01 liters/mole
P * Vm / RT: 0.69269 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.92 8.298e+01 0.745 3.280e+00 4.193e+00 9.128e-01
H2O(g) -0.13 7.367e-01 0.533 3.057e-02 3.723e-02 6.652e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.075e-01 8.069e-01
----------------------------Description of solution----------------------------
pH = 3.200 Charge balance
pe = 11.469 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 592
Density (g/cm3) = 0.99472
Volume (L) = 1.08010
Activity of water = 0.986
Ionic strength = 6.504e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 8.075e-01
Temperature (deg C) = 75.00
Pressure (atm) = 83.71
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.109380e+02
Total O = 5.708286e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.504e-04 6.308e-04 -3.187 -3.200 -0.013 0.00
OH- 3.543e-10 3.431e-10 -9.451 -9.465 -0.014 -4.73
H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.292 -99.292 0.000 32.22
C(4) 8.075e-01
CO2 8.068e-01 8.070e-01 -0.093 -0.093 0.000 23.66
HCO3- 6.504e-04 6.302e-04 -3.187 -3.200 -0.014 25.72
CO3-2 9.267e-11 8.169e-11 -10.033 -10.088 -0.055 -4.36
H(0) 3.908e-33
H2 1.954e-33 1.954e-33 -32.709 -32.709 0.000 28.54
O(0) 1.200e-13
O2 6.000e-14 6.001e-14 -13.222 -13.222 0.000 32.75
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 84 atm)
CH4(g) -96.31 -99.29 -2.98 CH4
CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745.
H2(g) -29.58 -32.71 -3.13 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533.
O2(g) -10.08 -13.22 -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: 95.64 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.93e-01 liters/mole
P * Vm / RT: 0.64738 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.481e+01 0.714 4.193e+00 5.126e+00 9.333e-01
H2O(g) -0.08 8.313e-01 0.476 3.723e-02 4.495e-02 7.722e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.744e-01 8.737e-01
----------------------------Description of solution----------------------------
pH = 3.181 Charge balance
pe = 11.479 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 618
Density (g/cm3) = 0.99642
Volume (L) = 1.08434
Activity of water = 0.985
Ionic strength = 6.793e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 8.744e-01
Temperature (deg C) = 75.00
Pressure (atm) = 95.64
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.109225e+02
Total O = 5.720860e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.793e-04 6.585e-04 -3.168 -3.181 -0.014 0.00
OH- 3.426e-10 3.316e-10 -9.465 -9.479 -0.014 -4.77
H2O 5.551e+01 9.851e-01 1.744 -0.007 0.000 18.40
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.200 -99.200 0.000 32.22
C(4) 8.744e-01
CO2 8.737e-01 8.738e-01 -0.059 -0.059 0.000 23.82
HCO3- 6.793e-04 6.578e-04 -3.168 -3.182 -0.014 25.75
CO3-2 9.405e-11 8.270e-11 -10.027 -10.082 -0.056 -4.25
H(0) 4.008e-33
H2 2.004e-33 2.004e-33 -32.698 -32.698 0.000 28.53
O(0) 1.113e-13
O2 5.566e-14 5.567e-14 -13.254 -13.254 0.000 32.72
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 96 atm)
CH4(g) -96.23 -99.20 -2.97 CH4
CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714.
H2(g) -29.57 -32.70 -3.13 H2
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476.
O2(g) -10.10 -13.25 -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: 106.45 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.63e-01 liters/mole
P * Vm / RT: 0.60806 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.02 1.055e+02 0.686 5.126e+00 6.074e+00 9.478e-01
H2O(g) -0.03 9.343e-01 0.426 4.495e-02 5.378e-02 8.833e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.268e-01 9.259e-01
----------------------------Description of solution----------------------------
pH = 3.168 Charge balance
pe = 11.495 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 638
Density (g/cm3) = 0.99779
Volume (L) = 1.08756
Activity of water = 0.984
Ionic strength = 7.017e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 9.268e-01
Temperature (deg C) = 75.00
Pressure (atm) = 106.45
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.109049e+02
Total O = 5.730418e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.017e-04 6.799e-04 -3.154 -3.168 -0.014 0.00
OH- 3.346e-10 3.237e-10 -9.475 -9.490 -0.014 -4.81
H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.39
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.193 -99.193 0.000 32.22
C(4) 9.268e-01
CO2 9.261e-01 9.262e-01 -0.033 -0.033 0.000 23.97
HCO3- 7.017e-04 6.792e-04 -3.154 -3.168 -0.014 25.77
CO3-2 9.528e-11 8.362e-11 -10.021 -10.078 -0.057 -4.16
H(0) 3.937e-33
H2 1.969e-33 1.969e-33 -32.706 -32.706 0.000 28.53
O(0) 1.129e-13
O2 5.643e-14 5.644e-14 -13.248 -13.248 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 106 atm)
CH4(g) -96.23 -99.19 -2.96 CH4
CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686.
H2(g) -29.57 -32.71 -3.13 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426.
O2(g) -10.09 -13.25 -3.16 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: 116.50 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.41e-01 liters/mole
P * Vm / RT: 0.57471 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.06 1.155e+02 0.662 6.074e+00 7.032e+00 9.578e-01
H2O(g) 0.02 1.047e+00 0.382 5.378e-02 6.375e-02 9.970e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.692e-01 9.681e-01
----------------------------Description of solution----------------------------
pH = 3.157 Charge balance
pe = 11.513 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 655
Density (g/cm3) = 0.99892
Volume (L) = 1.09008
Activity of water = 0.984
Ionic strength = 7.199e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 9.692e-01
Temperature (deg C) = 75.00
Pressure (atm) = 116.50
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.108849e+02
Total O = 5.737868e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.199e-04 6.972e-04 -3.143 -3.157 -0.014 0.00
OH- 3.289e-10 3.180e-10 -9.483 -9.498 -0.015 -4.84
H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.38
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.238 -99.238 0.000 32.22
C(4) 9.692e-01
CO2 9.685e-01 9.687e-01 -0.014 -0.014 0.000 24.10
HCO3- 7.199e-04 6.965e-04 -3.143 -3.157 -0.014 25.79
CO3-2 9.641e-11 8.448e-11 -10.016 -10.073 -0.057 -4.07
H(0) 3.768e-33
H2 1.884e-33 1.884e-33 -32.725 -32.725 0.000 28.52
O(0) 1.208e-13
O2 6.040e-14 6.041e-14 -13.219 -13.219 0.000 32.67
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 117 atm)
CH4(g) -96.29 -99.24 -2.95 CH4
CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662.
H2(g) -29.59 -32.72 -3.13 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382.
O2(g) -10.06 -13.22 -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: 126.18 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.24e-01 liters/mole
P * Vm / RT: 0.54724 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.10 1.250e+02 0.639 7.032e+00 7.996e+00 9.643e-01
H2O(g) 0.07 1.170e+00 0.344 6.375e-02 7.487e-02 1.112e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.005e+00 1.004e+00
----------------------------Description of solution----------------------------
pH = 3.148 Charge balance
pe = 11.527 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 669
Density (g/cm3) = 0.99991
Volume (L) = 1.09213
Activity of water = 0.983
Ionic strength = 7.353e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.005e+00
Temperature (deg C) = 75.00
Pressure (atm) = 126.18
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.108627e+02
Total O = 5.743891e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.353e-04 7.120e-04 -3.134 -3.148 -0.014 0.00
OH- 3.246e-10 3.137e-10 -9.489 -9.503 -0.015 -4.87
H2O 5.551e+01 9.829e-01 1.744 -0.007 0.000 18.38
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.270 -99.270 0.000 32.22
C(4) 1.005e+00
CO2 1.004e+00 1.005e+00 0.002 0.002 0.000 24.22
HCO3- 7.353e-04 7.112e-04 -3.134 -3.148 -0.014 25.81
CO3-2 9.748e-11 8.531e-11 -10.011 -10.069 -0.058 -3.98
H(0) 3.643e-33
H2 1.822e-33 1.822e-33 -32.740 -32.739 0.000 28.52
O(0) 1.268e-13
O2 6.338e-14 6.339e-14 -13.198 -13.198 0.000 32.64
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 126 atm)
CH4(g) -96.33 -99.27 -2.94 CH4
CO2(g) 1.81 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639.
H2(g) -29.61 -32.74 -3.13 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344.
O2(g) -10.03 -13.20 -3.17 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: 135.92 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.10e-01 liters/mole
P * Vm / RT: 0.52559 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.13 1.346e+02 0.618 7.996e+00 8.965e+00 9.683e-01
H2O(g) 0.12 1.308e+00 0.309 7.487e-02 8.712e-02 1.226e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.037e+00 1.035e+00
----------------------------Description of solution----------------------------
pH = 3.140 Charge balance
pe = 11.526 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 681
Density (g/cm3) = 1.00081
Volume (L) = 1.09386
Activity of water = 0.982
Ionic strength = 7.492e-04
Mass of water (kg) = 9.984e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 1.037e+00
Temperature (deg C) = 75.00
Pressure (atm) = 135.92
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.108382e+02
Total O = 5.749000e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.492e-04 7.252e-04 -3.125 -3.140 -0.014 0.00
OH- 3.211e-10 3.103e-10 -9.493 -9.508 -0.015 -4.90
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.188 -99.188 0.000 32.22
C(4) 1.037e+00
CO2 1.036e+00 1.037e+00 0.016 0.016 0.000 24.35
HCO3- 7.492e-04 7.245e-04 -3.125 -3.140 -0.015 25.83
CO3-2 9.855e-11 8.615e-11 -10.006 -10.065 -0.058 -3.90
H(0) 3.767e-33
H2 1.883e-33 1.884e-33 -32.725 -32.725 0.000 28.51
O(0) 1.164e-13
O2 5.818e-14 5.819e-14 -13.235 -13.235 0.000 32.62
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 136 atm)
CH4(g) -96.25 -99.19 -2.93 CH4
CO2(g) 1.82 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618.
H2(g) -29.59 -32.73 -3.13 H2
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309.
O2(g) -10.06 -13.24 -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: 146.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.96e-02 liters/mole
P * Vm / RT: 0.50973 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.16 1.447e+02 0.597 8.965e+00 9.935e+00 9.704e-01
H2O(g) 0.17 1.463e+00 0.278 8.712e-02 1.005e-01 1.337e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.067e+00 1.065e+00
----------------------------Description of solution----------------------------
pH = 3.132 Charge balance
pe = 11.536 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 693
Density (g/cm3) = 1.00168
Volume (L) = 1.09542
Activity of water = 0.982
Ionic strength = 7.625e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.222e-09
Total CO2 (mol/kg) = 1.067e+00
Temperature (deg C) = 75.00
Pressure (atm) = 146.14
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.108114e+02
Total O = 5.753585e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.625e-04 7.379e-04 -3.118 -3.132 -0.014 0.00
OH- 3.182e-10 3.074e-10 -9.497 -9.512 -0.015 -4.94
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.36
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.197 -99.197 0.000 32.22
C(4) 1.067e+00
CO2 1.066e+00 1.066e+00 0.028 0.028 0.000 24.48
HCO3- 7.625e-04 7.371e-04 -3.118 -3.132 -0.015 25.85
CO3-2 9.967e-11 8.704e-11 -10.001 -10.060 -0.059 -3.81
H(0) 3.694e-33
H2 1.847e-33 1.848e-33 -32.733 -32.733 0.000 28.51
O(0) 1.186e-13
O2 5.929e-14 5.930e-14 -13.227 -13.227 0.000 32.59
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 146 atm)
CH4(g) -96.27 -99.20 -2.92 CH4
CO2(g) 1.83 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597.
H2(g) -29.60 -32.73 -3.13 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278.
O2(g) -10.05 -13.23 -3.18 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: 157.33 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.07e-02 liters/mole
P * Vm / RT: 0.49969 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.19 1.557e+02 0.576 9.935e+00 1.091e+01 9.710e-01
H2O(g) 0.22 1.641e+00 0.250 1.005e-01 1.149e-01 1.443e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.096e+00 1.094e+00
----------------------------Description of solution----------------------------
pH = 3.125 Charge balance
pe = 11.545 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 705
Density (g/cm3) = 1.00256
Volume (L) = 1.09689
Activity of water = 0.981
Ionic strength = 7.757e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.222e-09
Total CO2 (mol/kg) = 1.096e+00
Temperature (deg C) = 75.00
Pressure (atm) = 157.33
Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.107826e+02
Total O = 5.757943e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.757e-04 7.505e-04 -3.110 -3.125 -0.014 0.00
OH- 3.157e-10 3.049e-10 -9.501 -9.516 -0.015 -4.97
H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.35
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.212 -99.212 0.000 32.22
C(4) 1.096e+00
CO2 1.096e+00 1.096e+00 0.040 0.040 0.000 24.62
HCO3- 7.757e-04 7.497e-04 -3.110 -3.125 -0.015 25.87
CO3-2 1.009e-10 8.802e-11 -9.996 -10.055 -0.059 -3.72
H(0) 3.612e-33
H2 1.806e-33 1.806e-33 -32.743 -32.743 0.000 28.50
O(0) 1.214e-13
O2 6.069e-14 6.070e-14 -13.217 -13.217 0.000 32.56
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 157 atm)
CH4(g) -96.30 -99.21 -2.91 CH4
CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576.
H2(g) -29.61 -32.74 -3.13 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250.
O2(g) -10.03 -13.22 -3.19 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: 169.99 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.33e-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 1.681e+02 0.555 1.091e+01 1.188e+01 9.704e-01
H2O(g) 0.27 1.846e+00 0.224 1.149e-01 1.304e-01 1.543e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.126e+00 1.124e+00
----------------------------Description of solution----------------------------
pH = 3.117 Charge balance
pe = 11.545 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 718
Density (g/cm3) = 1.00348
Volume (L) = 1.09835
Activity of water = 0.981
Ionic strength = 7.895e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 1.222e-09
Total CO2 (mol/kg) = 1.126e+00
Temperature (deg C) = 75.00
Pressure (atm) = 169.99
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.107517e+02
Total O = 5.762311e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.895e-04 7.636e-04 -3.103 -3.117 -0.014 0.00
OH- 3.134e-10 3.027e-10 -9.504 -9.519 -0.015 -5.01
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.34
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.148 -99.148 0.000 32.22
C(4) 1.126e+00
CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 24.78
HCO3- 7.895e-04 7.628e-04 -3.103 -3.118 -0.015 25.89
CO3-2 1.023e-10 8.914e-11 -9.990 -10.050 -0.060 -3.61
H(0) 3.693e-33
H2 1.847e-33 1.847e-33 -32.734 -32.734 0.000 28.50
O(0) 1.133e-13
O2 5.666e-14 5.667e-14 -13.247 -13.247 0.000 32.53
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 170 atm)
CH4(g) -96.24 -99.15 -2.90 CH4
CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555.
H2(g) -29.60 -32.73 -3.13 H2
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224.
O2(g) -10.05 -13.25 -3.19 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: 184.67 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.70e-02 liters/mole
P * Vm / RT: 0.49753 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.26 1.826e+02 0.532 1.188e+01 1.285e+01 9.690e-01
H2O(g) 0.32 2.085e+00 0.200 1.304e-01 1.467e-01 1.633e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.158e+00 1.155e+00
----------------------------Description of solution----------------------------
pH = 3.109 Charge balance
pe = 11.551 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 731
Density (g/cm3) = 1.00448
Volume (L) = 1.09983
Activity of water = 0.980
Ionic strength = 8.044e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.223e-09
Total CO2 (mol/kg) = 1.158e+00
Temperature (deg C) = 75.00
Pressure (atm) = 184.67
Electrical balance (eq) = -1.220e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.107191e+02
Total O = 5.766882e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.044e-04 7.778e-04 -3.095 -3.109 -0.015 0.00
OH- 3.114e-10 3.006e-10 -9.507 -9.522 -0.015 -5.05
H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.33
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.125 -99.125 0.000 32.22
C(4) 1.158e+00
CO2 1.157e+00 1.157e+00 0.063 0.063 0.000 24.97
HCO3- 8.044e-04 7.770e-04 -3.095 -3.110 -0.015 25.92
CO3-2 1.039e-10 9.044e-11 -9.983 -10.044 -0.060 -3.48
H(0) 3.680e-33
H2 1.840e-33 1.840e-33 -32.735 -32.735 0.000 28.49
O(0) 1.110e-13
O2 5.549e-14 5.550e-14 -13.256 -13.256 0.000 32.49
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 185 atm)
CH4(g) -96.23 -99.13 -2.89 CH4
CO2(g) 1.86 0.06 -1.79 CO2 Pressure 182.6 atm, phi 0.532.
H2(g) -29.60 -32.74 -3.13 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200.
O2(g) -10.06 -13.26 -3.20 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: 201.97 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.16e-02 liters/mole
P * Vm / RT: 0.50585 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.30 1.996e+02 0.510 1.285e+01 1.381e+01 9.668e-01
H2O(g) 0.37 2.367e+00 0.178 1.467e-01 1.638e-01 1.710e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.191e+00 1.188e+00
----------------------------Description of solution----------------------------
pH = 3.100 Charge balance
pe = 11.563 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 746
Density (g/cm3) = 1.00558
Volume (L) = 1.10140
Activity of water = 0.980
Ionic strength = 8.208e-04
Mass of water (kg) = 9.970e-01
Total alkalinity (eq/kg) = 1.226e-09
Total CO2 (mol/kg) = 1.191e+00
Temperature (deg C) = 75.00
Pressure (atm) = 201.97
Electrical balance (eq) = -1.223e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.106849e+02
Total O = 5.771813e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.208e-04 7.935e-04 -3.086 -3.100 -0.015 0.00
OH- 3.097e-10 2.988e-10 -9.509 -9.525 -0.015 -5.11
H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.32
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.147 -99.146 0.000 32.22
C(4) 1.191e+00
CO2 1.191e+00 1.191e+00 0.076 0.076 0.000 25.18
HCO3- 8.208e-04 7.926e-04 -3.086 -3.101 -0.015 25.95
CO3-2 1.058e-10 9.199e-11 -9.976 -10.036 -0.061 -3.34
H(0) 3.569e-33
H2 1.784e-33 1.785e-33 -32.749 -32.748 0.000 28.49
O(0) 1.142e-13
O2 5.709e-14 5.710e-14 -13.243 -13.243 0.000 32.45
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 202 atm)
CH4(g) -96.27 -99.15 -2.88 CH4
CO2(g) 1.86 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510.
H2(g) -29.62 -32.75 -3.13 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178.
O2(g) -10.03 -13.24 -3.21 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: 222.59 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.69e-02 liters/mole
P * Vm / RT: 0.52089 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.199e+02 0.486 1.381e+01 1.478e+01 9.640e-01
H2O(g) 0.43 2.701e+00 0.158 1.638e-01 1.815e-01 1.771e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.228e+00 1.224e+00
----------------------------Description of solution----------------------------
pH = 3.091 Charge balance
pe = 11.572 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 762
Density (g/cm3) = 1.00681
Volume (L) = 1.10306
Activity of water = 0.979
Ionic strength = 8.392e-04
Mass of water (kg) = 9.967e-01
Total alkalinity (eq/kg) = 1.227e-09
Total CO2 (mol/kg) = 1.228e+00
Temperature (deg C) = 75.00
Pressure (atm) = 222.59
Electrical balance (eq) = -1.223e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 66
Total H = 1.106495e+02
Total O = 5.777239e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.392e-04 8.110e-04 -3.076 -3.091 -0.015 0.00
OH- 3.081e-10 2.973e-10 -9.511 -9.527 -0.016 -5.17
H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 18.30
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.142 -99.142 0.000 32.22
C(4) 1.228e+00
CO2 1.227e+00 1.227e+00 0.089 0.089 0.000 25.43
HCO3- 8.392e-04 8.101e-04 -3.076 -3.091 -0.015 25.99
CO3-2 1.081e-10 9.386e-11 -9.966 -10.028 -0.061 -3.17
H(0) 3.503e-33
H2 1.752e-33 1.752e-33 -32.757 -32.756 0.000 28.48
O(0) 1.139e-13
O2 5.697e-14 5.699e-14 -13.244 -13.244 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 223 atm)
CH4(g) -96.28 -99.14 -2.86 CH4
CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486.
H2(g) -29.62 -32.76 -3.13 H2
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158.
O2(g) -10.02 -13.24 -3.22 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: 0.54314 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.39 2.442e+02 0.463 1.478e+01 1.574e+01 9.608e-01
H2O(g) 0.49 3.098e+00 0.140 1.815e-01 1.996e-01 1.814e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.268e+00 1.263e+00
----------------------------Description of solution----------------------------
pH = 3.080 Charge balance
pe = 11.584 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 781
Density (g/cm3) = 1.00818
Volume (L) = 1.10485
Activity of water = 0.978
Ionic strength = 8.601e-04
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 1.228e-09
Total CO2 (mol/kg) = 1.268e+00
Temperature (deg C) = 75.00
Pressure (atm) = 247.29
Electrical balance (eq) = -1.223e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 75
Total H = 1.106132e+02
Total O = 5.783273e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.601e-04 8.309e-04 -3.065 -3.080 -0.015 0.00
OH- 3.069e-10 2.960e-10 -9.513 -9.529 -0.016 -5.24
H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.28
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.158 -99.158 0.000 32.22
C(4) 1.268e+00
CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 25.73
HCO3- 8.601e-04 8.300e-04 -3.065 -3.081 -0.015 26.03
CO3-2 1.109e-10 9.612e-11 -9.955 -10.017 -0.062 -2.97
H(0) 3.389e-33
H2 1.694e-33 1.695e-33 -32.771 -32.771 0.000 28.47
O(0) 1.162e-13
O2 5.810e-14 5.812e-14 -13.236 -13.236 0.000 32.34
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 247 atm)
CH4(g) -96.32 -99.16 -2.84 CH4
CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463.
H2(g) -29.64 -32.77 -3.13 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140.
O2(g) -10.00 -13.24 -3.23 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: 276.96 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.91e-02 liters/mole
P * Vm / RT: 0.57321 (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 1.669e+01 9.572e-01
H2O(g) 0.55 3.570e+00 0.123 1.996e-01 2.180e-01 1.834e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.311e+00 1.306e+00
----------------------------Description of solution----------------------------
pH = 3.069 Charge balance
pe = 11.606 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 803
Density (g/cm3) = 1.00973
Volume (L) = 1.10678
Activity of water = 0.978
Ionic strength = 8.841e-04
Mass of water (kg) = 9.961e-01
Total alkalinity (eq/kg) = 1.228e-09
Total CO2 (mol/kg) = 1.311e+00
Temperature (deg C) = 75.00
Pressure (atm) = 276.96
Electrical balance (eq) = -1.224e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 82
Total H = 1.105765e+02
Total O = 5.790002e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.841e-04 8.538e-04 -3.054 -3.069 -0.015 0.00
OH- 3.062e-10 2.952e-10 -9.514 -9.530 -0.016 -5.33
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.26
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.240 -99.240 0.000 32.22
C(4) 1.311e+00
CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 26.08
HCO3- 8.841e-04 8.528e-04 -3.054 -3.069 -0.016 26.08
CO3-2 1.142e-10 9.888e-11 -9.942 -10.005 -0.063 -2.73
H(0) 3.143e-33
H2 1.572e-33 1.572e-33 -32.804 -32.804 0.000 28.45
O(0) 1.278e-13
O2 6.388e-14 6.389e-14 -13.195 -13.195 0.000 32.27
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 277 atm)
CH4(g) -96.43 -99.24 -2.81 CH4
CO2(g) 1.88 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441.
H2(g) -29.67 -32.80 -3.13 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123.
O2(g) -9.94 -13.19 -3.25 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: 312.64 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.59e-02 liters/mole
P * Vm / RT: 0.61190 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.49 3.085e+02 0.420 1.669e+01 1.765e+01 9.535e-01
H2O(g) 0.62 4.130e+00 0.109 2.180e-01 2.363e-01 1.829e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.358e+00 1.352e+00
----------------------------Description of solution----------------------------
pH = 3.055 Charge balance
pe = 11.605 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 828
Density (g/cm3) = 1.01146
Volume (L) = 1.10884
Activity of water = 0.977
Ionic strength = 9.118e-04
Mass of water (kg) = 9.957e-01
Total alkalinity (eq/kg) = 1.229e-09
Total CO2 (mol/kg) = 1.358e+00
Temperature (deg C) = 75.00
Pressure (atm) = 312.64
Electrical balance (eq) = -1.224e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 86
Total H = 1.105399e+02
Total O = 5.797480e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.118e-04 8.802e-04 -3.040 -3.055 -0.015 0.00
OH- 3.060e-10 2.949e-10 -9.514 -9.530 -0.016 -5.43
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.23
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.136 -99.135 0.000 32.22
C(4) 1.358e+00
CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 26.49
HCO3- 9.118e-04 8.791e-04 -3.040 -3.056 -0.016 26.15
CO3-2 1.183e-10 1.023e-10 -9.927 -9.990 -0.063 -2.46
H(0) 3.231e-33
H2 1.615e-33 1.616e-33 -32.792 -32.792 0.000 28.44
O(0) 1.131e-13
O2 5.656e-14 5.657e-14 -13.248 -13.247 0.000 32.18
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 313 atm)
CH4(g) -96.35 -99.14 -2.78 CH4
CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420.
H2(g) -29.66 -32.79 -3.13 H2
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109.
O2(g) -9.98 -13.25 -3.27 O2
Reaction step 21.
Using solution 1.
Using gas phase 1.
Using temperature 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 355.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.30e-02 liters/mole
P * Vm / RT: 0.66019 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.55 3.508e+02 0.401 1.765e+01 1.860e+01 9.499e-01
H2O(g) 0.68 4.795e+00 0.096 2.363e-01 2.542e-01 1.795e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.409e+00 1.403e+00
----------------------------Description of solution----------------------------
pH = 3.041 Charge balance
pe = 11.607 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 857
Density (g/cm3) = 1.01340
Volume (L) = 1.11100
Activity of water = 0.976
Ionic strength = 9.440e-04
Mass of water (kg) = 9.954e-01
Total alkalinity (eq/kg) = 1.230e-09
Total CO2 (mol/kg) = 1.409e+00
Temperature (deg C) = 75.00
Pressure (atm) = 355.56
Electrical balance (eq) = -1.224e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 93
Total H = 1.105040e+02
Total O = 5.805714e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.440e-04 9.108e-04 -3.025 -3.041 -0.016 0.00
OH- 3.066e-10 2.953e-10 -9.513 -9.530 -0.016 -5.54
H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 18.20
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -99.033 -99.033 0.000 32.22
C(4) 1.409e+00
CO2 1.408e+00 1.408e+00 0.149 0.149 0.000 26.97
HCO3- 9.440e-04 9.097e-04 -3.025 -3.041 -0.016 26.22
CO3-2 1.234e-10 1.064e-10 -9.909 -9.973 -0.064 -2.13
H(0) 3.299e-33
H2 1.649e-33 1.650e-33 -32.783 -32.783 0.000 28.42
O(0) 1.002e-13
O2 5.008e-14 5.009e-14 -13.300 -13.300 0.000 32.08
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 356 atm)
CH4(g) -96.28 -99.03 -2.75 CH4
CO2(g) 1.89 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401.
H2(g) -29.65 -32.78 -3.13 H2
H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096.
O2(g) -10.01 -13.30 -3.29 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 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: 407.24 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.05e-02 liters/mole
P * Vm / RT: 0.71936 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.60 4.017e+02 0.385 1.860e+01 1.954e+01 9.467e-01
H2O(g) 0.75 5.580e+00 0.085 2.542e-01 2.715e-01 1.729e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.463e+00 1.456e+00
----------------------------Description of solution----------------------------
pH = 3.024 Charge balance
pe = 12.061 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 891
Density (g/cm3) = 1.01555
Volume (L) = 1.11322
Activity of water = 0.975
Ionic strength = 9.817e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 1.230e-09
Total CO2 (mol/kg) = 1.463e+00
Temperature (deg C) = 75.00
Pressure (atm) = 407.24
Electrical balance (eq) = -1.224e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.104694e+02
Total O = 5.814642e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.817e-04 9.466e-04 -3.008 -3.024 -0.016 0.00
OH- 3.083e-10 2.967e-10 -9.511 -9.528 -0.017 -5.68
H2O 5.551e+01 9.751e-01 1.744 -0.011 0.000 18.16
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -102.544 -102.544 0.000 32.22
C(4) 1.463e+00
CO2 1.462e+00 1.462e+00 0.165 0.165 0.000 27.53
HCO3- 9.817e-04 9.454e-04 -3.008 -3.024 -0.016 26.31
CO3-2 1.296e-10 1.115e-10 -9.887 -9.953 -0.065 -1.74
H(0) 4.181e-34
H2 2.091e-34 2.091e-34 -33.680 -33.680 0.000 28.40
O(0) 5.663e-12
O2 2.831e-12 2.832e-12 -11.548 -11.548 0.000 31.97
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 407 atm)
CH4(g) -99.84 -102.54 -2.71 CH4
CO2(g) 1.90 0.17 -1.73 CO2 Pressure 401.7 atm, phi 0.385.
H2(g) -30.55 -33.68 -3.13 H2
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085.
O2(g) -8.23 -11.55 -3.32 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: 469.52 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.81e-02 liters/mole
P * Vm / RT: 0.79102 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.67 4.630e+02 0.372 1.954e+01 2.049e+01 9.446e-01
H2O(g) 0.81 6.503e+00 0.076 2.715e-01 2.878e-01 1.627e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.519e+00 1.511e+00
----------------------------Description of solution----------------------------
pH = 3.005 Charge balance
pe = 12.281 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 931
Density (g/cm3) = 1.01793
Volume (L) = 1.11539
Activity of water = 0.974
Ionic strength = 1.026e-03
Mass of water (kg) = 9.948e-01
Total alkalinity (eq/kg) = 1.230e-09
Total CO2 (mol/kg) = 1.519e+00
Temperature (deg C) = 75.00
Pressure (atm) = 469.52
Electrical balance (eq) = -1.224e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.104369e+02
Total O = 5.824097e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.026e-03 9.888e-04 -2.989 -3.005 -0.016 0.00
OH- 3.113e-10 2.994e-10 -9.507 -9.524 -0.017 -5.83
H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 18.11
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -104.168 -104.168 0.000 32.22
C(4) 1.519e+00
CO2 1.518e+00 1.519e+00 0.181 0.181 0.000 28.18
HCO3- 1.026e-03 9.875e-04 -2.989 -3.005 -0.017 26.41
CO3-2 1.374e-10 1.179e-10 -9.862 -9.929 -0.067 -1.30
H(0) 1.558e-34
H2 7.792e-35 7.794e-35 -34.108 -34.108 0.000 28.38
O(0) 3.634e-11
O2 1.817e-11 1.818e-11 -10.741 -10.741 0.000 31.84
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 470 atm)
CH4(g) -101.51 -104.17 -2.66 CH4
CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372.
H2(g) -30.98 -34.11 -3.13 H2
H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076.
O2(g) -7.38 -10.74 -3.36 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: 544.80 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.60e-02 liters/mole
P * Vm / RT: 0.87735 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.73 5.372e+02 0.364 2.049e+01 2.143e+01 9.443e-01
H2O(g) 0.88 7.586e+00 0.068 2.878e-01 3.026e-01 1.485e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.576e+00 1.567e+00
----------------------------Description of solution----------------------------
pH = 2.983 Charge balance
pe = 12.301 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 978
Density (g/cm3) = 1.02055
Volume (L) = 1.11734
Activity of water = 0.973
Ionic strength = 1.079e-03
Mass of water (kg) = 9.945e-01
Total alkalinity (eq/kg) = 1.231e-09
Total CO2 (mol/kg) = 1.576e+00
Temperature (deg C) = 75.00
Pressure (atm) = 544.80
Electrical balance (eq) = -1.224e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.104072e+02
Total O = 5.833750e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.079e-03 1.039e-03 -2.967 -2.983 -0.016 0.00
OH- 3.163e-10 3.039e-10 -9.500 -9.517 -0.017 -6.01
H2O 5.551e+01 9.732e-01 1.744 -0.012 0.000 18.06
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -104.182 -104.181 0.000 32.22
C(4) 1.576e+00
CO2 1.575e+00 1.575e+00 0.197 0.197 0.000 28.93
HCO3- 1.079e-03 1.038e-03 -2.967 -2.984 -0.017 26.52
CO3-2 1.471e-10 1.258e-10 -9.832 -9.900 -0.068 -0.77
H(0) 1.454e-34
H2 7.271e-35 7.273e-35 -34.138 -34.138 0.000 28.36
O(0) 3.635e-11
O2 1.818e-11 1.818e-11 -10.741 -10.740 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 545 atm)
CH4(g) -101.58 -104.18 -2.60 CH4
CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364.
H2(g) -31.01 -34.14 -3.13 H2
H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068.
O2(g) -7.34 -10.74 -3.40 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: 636.28 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.41e-02 liters/mole
P * Vm / RT: 0.98131 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.80 6.274e+02 0.360 2.143e+01 2.238e+01 9.471e-01
H2O(g) 0.95 8.849e+00 0.062 3.026e-01 3.156e-01 1.300e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.629e+00 1.620e+00
----------------------------Description of solution----------------------------
pH = 2.959 Charge balance
pe = 12.324 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1035
Density (g/cm3) = 1.02342
Volume (L) = 1.11879
Activity of water = 0.972
Ionic strength = 1.142e-03
Mass of water (kg) = 9.943e-01
Total alkalinity (eq/kg) = 1.231e-09
Total CO2 (mol/kg) = 1.629e+00
Temperature (deg C) = 75.00
Pressure (atm) = 636.28
Electrical balance (eq) = -1.224e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.103812e+02
Total O = 5.843032e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.142e-03 1.099e-03 -2.942 -2.959 -0.017 0.00
OH- 3.239e-10 3.109e-10 -9.490 -9.507 -0.018 -6.21
H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.99
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -104.200 -104.200 0.000 32.22
C(4) 1.629e+00
CO2 1.628e+00 1.628e+00 0.212 0.212 0.000 29.79
HCO3- 1.142e-03 1.098e-03 -2.942 -2.960 -0.017 26.66
CO3-2 1.594e-10 1.359e-10 -9.797 -9.867 -0.069 -0.17
H(0) 1.338e-34
H2 6.689e-35 6.690e-35 -34.175 -34.175 0.000 28.33
O(0) 3.635e-11
O2 1.817e-11 1.818e-11 -10.741 -10.740 0.000 31.51
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 636 atm)
CH4(g) -101.67 -104.20 -2.53 CH4
CO2(g) 1.89 0.21 -1.68 CO2 Pressure 627.4 atm, phi 0.360.
H2(g) -31.04 -34.17 -3.13 H2
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062.
O2(g) -7.29 -10.74 -3.45 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: 748.40 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.23e-02 liters/mole
P * Vm / RT: 1.10714 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.87 7.381e+02 0.363 2.238e+01 2.333e+01 9.548e-01
H2O(g) 1.01 1.032e+01 0.057 3.156e-01 3.263e-01 1.063e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.675e+00 1.665e+00
----------------------------Description of solution----------------------------
pH = 2.931 Charge balance
pe = 12.350 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1105
Density (g/cm3) = 1.02658
Volume (L) = 1.11926
Activity of water = 0.972
Ionic strength = 1.220e-03
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 1.230e-09
Total CO2 (mol/kg) = 1.675e+00
Temperature (deg C) = 75.00
Pressure (atm) = 748.40
Electrical balance (eq) = -1.223e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.103599e+02
Total O = 5.851008e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.220e-03 1.173e-03 -2.914 -2.931 -0.017 0.00
OH- 3.352e-10 3.215e-10 -9.475 -9.493 -0.018 -6.44
H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.91
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -104.225 -104.225 0.000 32.22
C(4) 1.675e+00
CO2 1.674e+00 1.674e+00 0.224 0.224 0.000 30.79
HCO3- 1.220e-03 1.171e-03 -2.914 -2.931 -0.018 26.82
CO3-2 1.753e-10 1.488e-10 -9.756 -9.827 -0.071 0.53
H(0) 1.208e-34
H2 6.041e-35 6.043e-35 -34.219 -34.219 0.000 28.29
O(0) 3.636e-11
O2 1.818e-11 1.819e-11 -10.740 -10.740 0.000 31.30
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 748 atm)
CH4(g) -101.77 -104.22 -2.45 CH4
CO2(g) 1.88 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363.
H2(g) -31.09 -34.22 -3.13 H2
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057.
O2(g) -7.24 -10.74 -3.51 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: 887.80 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.06e-02 liters/mole
P * Vm / RT: 1.26122 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.94 8.758e+02 0.375 2.333e+01 2.431e+01 9.704e-01
H2O(g) 1.08 1.203e+01 0.053 3.263e-01 3.339e-01 7.633e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.705e+00 1.695e+00
----------------------------Description of solution----------------------------
pH = 2.898 Charge balance
pe = 12.381 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1192
Density (g/cm3) = 1.03007
Volume (L) = 1.11800
Activity of water = 0.971
Ionic strength = 1.317e-03
Mass of water (kg) = 9.940e-01
Total alkalinity (eq/kg) = 1.229e-09
Total CO2 (mol/kg) = 1.705e+00
Temperature (deg C) = 75.00
Pressure (atm) = 887.80
Electrical balance (eq) = -1.222e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.103446e+02
Total O = 5.856166e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.317e-03 1.265e-03 -2.880 -2.898 -0.018 0.00
OH- 3.522e-10 3.373e-10 -9.453 -9.472 -0.019 -6.70
H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.82
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -104.258 -104.258 0.000 32.22
C(4) 1.705e+00
CO2 1.704e+00 1.704e+00 0.231 0.232 0.000 31.94
HCO3- 1.317e-03 1.263e-03 -2.880 -2.899 -0.018 27.01
CO3-2 1.964e-10 1.659e-10 -9.707 -9.780 -0.073 1.35
H(0) 1.066e-34
H2 5.329e-35 5.331e-35 -34.273 -34.273 0.000 28.25
O(0) 3.635e-11
O2 1.817e-11 1.818e-11 -10.741 -10.740 0.000 31.07
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 888 atm)
CH4(g) -101.91 -104.26 -2.35 CH4
CO2(g) 1.86 0.23 -1.63 CO2 Pressure 875.8 atm, phi 0.375.
H2(g) -31.14 -34.27 -3.13 H2
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053.
O2(g) -7.16 -10.74 -3.58 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: 1064.99 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.90e-02 liters/mole
P * Vm / RT: 1.45380 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.02 1.051e+03 0.401 2.431e+01 2.530e+01 9.986e-01
H2O(g) 1.15 1.403e+01 0.051 3.339e-01 3.377e-01 3.793e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.706e+00 1.696e+00
----------------------------Description of solution----------------------------
pH = 2.859 Charge balance
pe = 12.416 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1305
Density (g/cm3) = 1.03404
Volume (L) = 1.11377
Activity of water = 0.971
Ionic strength = 1.443e-03
Mass of water (kg) = 9.939e-01
Total alkalinity (eq/kg) = 1.229e-09
Total CO2 (mol/kg) = 1.706e+00
Temperature (deg C) = 75.00
Pressure (atm) = 1064.99
Electrical balance (eq) = -1.221e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.103371e+02
Total O = 5.856063e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.443e-03 1.383e-03 -2.841 -2.859 -0.018 0.00
OH- 3.781e-10 3.616e-10 -9.422 -9.442 -0.019 -7.01
H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.71
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -104.303 -104.303 0.000 32.22
C(4) 1.706e+00
CO2 1.705e+00 1.706e+00 0.232 0.232 0.000 33.27
HCO3- 1.443e-03 1.381e-03 -2.841 -2.860 -0.019 27.23
CO3-2 2.252e-10 1.892e-10 -9.647 -9.723 -0.076 2.32
H(0) 9.094e-35
H2 4.547e-35 4.549e-35 -34.342 -34.342 0.000 28.21
O(0) 3.637e-11
O2 1.818e-11 1.819e-11 -10.740 -10.740 0.000 30.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 1065 atm)
CH4(g) -102.07 -104.30 -2.23 CH4
CO2(g) 1.84 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401.
H2(g) -31.21 -34.34 -3.13 H2
H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051.
O2(g) -7.07 -10.74 -3.67 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 = 23
Total H = 1.109467e+02
Total O = 5.547337e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96
H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80
H(0) 1.629e-29
H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57
O(0) 2.746e-15
O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 1 atm)
H2(g) -25.99 -29.09 -3.10 H2
H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991.
O2(g) -11.75 -14.86 -3.11 O2
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: 0.93389 (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 7.749e-01 7.749e-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 2.253e-01 2.251e-01
----------------------------Description of solution----------------------------
pH = 3.536 Charge balance
pe = 9.310 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 365
Density (g/cm3) = 0.96456
Volume (L) = 1.05771
Activity of water = 0.996
Ionic strength = 2.980e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 2.253e-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 = 5.591664e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.980e-04 2.914e-04 -3.526 -3.536 -0.010 0.00
OH- 2.059e-09 2.011e-09 -8.686 -8.697 -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 -87.927 -87.927 0.000 32.22
C(4) 2.253e-01
CO2 2.250e-01 2.250e-01 -0.648 -0.648 0.000 21.03
HCO3- 2.980e-04 2.912e-04 -3.526 -3.536 -0.010 24.63
CO3-2 7.857e-11 7.164e-11 -10.105 -10.145 -0.040 -8.82
H(0) 1.556e-29
H2 7.780e-30 7.781e-30 -29.109 -29.109 0.000 28.56
O(0) 2.872e-15
O2 1.436e-15 1.436e-15 -14.843 -14.843 0.000 33.82
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 23 atm)
CH4(g) -84.88 -87.93 -3.04 CH4
CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939.
H2(g) -26.01 -29.11 -3.10 H2
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877.
O2(g) -11.72 -14.84 -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: 44.13 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.09e-01 liters/mole
P * Vm / RT: 0.87714 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.63 4.284e+01 0.888 7.749e-01 1.595e+00 8.200e-01
H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.344e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.055e-01 4.052e-01
----------------------------Description of solution----------------------------
pH = 3.406 Charge balance
pe = 1.986 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 492
Density (g/cm3) = 0.96949
Volume (L) = 1.06944
Activity of water = 0.993
Ionic strength = 4.029e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 4.055e-01
Temperature (deg C) = 100.00
Pressure (atm) = 44.13
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.109161e+02
Total O = 5.626837e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.029e-04 3.925e-04 -3.395 -3.406 -0.011 0.00
OH- 1.555e-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) 8.781e-29
CH4 8.781e-29 8.782e-29 -28.056 -28.056 0.000 32.22
C(4) 4.055e-01
CO2 4.051e-01 4.051e-01 -0.392 -0.392 0.000 21.38
HCO3- 4.029e-04 3.923e-04 -3.395 -3.406 -0.012 24.70
CO3-2 8.150e-11 7.325e-11 -10.089 -10.135 -0.046 -8.56
H(0) 1.231e-14
H2 6.153e-15 6.153e-15 -14.211 -14.211 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.657 -44.657 0.000 33.76
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 44 atm)
CH4(g) -25.03 -28.06 -3.02 CH4
CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888.
H2(g) -11.11 -14.21 -3.10 H2
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779.
O2(g) -41.52 -44.66 -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: 63.41 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.98e-01 liters/mole
P * Vm / RT: 0.82509 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.79 6.194e+01 0.843 1.595e+00 2.452e+00 8.568e-01
H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.800e-02 9.850e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.489e-01 5.483e-01
----------------------------Description of solution----------------------------
pH = 3.339 Charge balance
pe = 1.925 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 576
Density (g/cm3) = 0.97342
Volume (L) = 1.07863
Activity of water = 0.991
Ionic strength = 4.715e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 1.217e-09
Total CO2 (mol/kg) = 5.489e-01
Temperature (deg C) = 100.00
Pressure (atm) = 63.41
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.108964e+02
Total O = 5.654487e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.715e-04 4.585e-04 -3.327 -3.339 -0.012 0.00
OH- 1.352e-09 1.313e-09 -8.869 -8.882 -0.013 -6.19
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74
C(-4) 1.239e-27
CH4 1.239e-27 1.239e-27 -26.907 -26.907 0.000 32.22
C(4) 5.489e-01
CO2 5.484e-01 5.485e-01 -0.261 -0.261 0.000 21.69
HCO3- 4.715e-04 4.582e-04 -3.327 -3.339 -0.012 24.76
CO3-2 8.387e-11 7.477e-11 -10.076 -10.126 -0.050 -8.33
H(0) 2.185e-14
H2 1.093e-14 1.093e-14 -13.962 -13.961 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.173 -45.173 0.000 33.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 63 atm)
CH4(g) -23.90 -26.91 -3.01 CH4
CO2(g) 1.67 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843.
H2(g) -10.86 -13.96 -3.10 H2
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694.
O2(g) -42.03 -45.17 -3.15 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: 81.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.94e-01 liters/mole
P * Vm / RT: 0.77826 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.90 7.954e+01 0.804 2.452e+00 3.338e+00 8.859e-01
H2O(g) 0.22 1.655e+00 0.620 5.800e-02 6.944e-02 1.144e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.632e-01 6.624e-01
----------------------------Description of solution----------------------------
pH = 3.296 Charge balance
pe = 1.810 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 636
Density (g/cm3) = 0.97657
Volume (L) = 1.08581
Activity of water = 0.989
Ionic strength = 5.210e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 6.632e-01
Temperature (deg C) = 100.00
Pressure (atm) = 81.19
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.108736e+02
Total O = 5.676155e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.210e-04 5.060e-04 -3.283 -3.296 -0.013 0.00
OH- 1.243e-09 1.205e-09 -8.906 -8.919 -0.013 -6.27
H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72
C(-4) 2.667e-26
CH4 2.667e-26 2.667e-26 -25.574 -25.574 0.000 32.22
C(4) 6.632e-01
CO2 6.627e-01 6.628e-01 -0.179 -0.179 0.000 21.98
HCO3- 5.210e-04 5.056e-04 -3.283 -3.296 -0.013 24.81
CO3-2 8.593e-11 7.619e-11 -10.066 -10.118 -0.052 -8.12
H(0) 4.441e-14
H2 2.221e-14 2.221e-14 -13.654 -13.653 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.804 -45.804 0.000 33.64
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 81 atm)
CH4(g) -22.58 -25.57 -2.99 CH4
CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804.
H2(g) -10.55 -13.65 -3.10 H2
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620.
O2(g) -42.65 -45.80 -3.16 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: 97.67 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 2.31e-01 liters/mole
P * Vm / RT: 0.73690 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 1.98 9.580e+01 0.770 3.338e+00 4.246e+00 9.083e-01
H2O(g) 0.27 1.862e+00 0.556 6.944e-02 8.254e-02 1.310e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.553e-01 7.541e-01
----------------------------Description of solution----------------------------
pH = 3.266 Charge balance
pe = 1.865 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 681
Density (g/cm3) = 0.97912
Volume (L) = 1.09145
Activity of water = 0.987
Ionic strength = 5.587e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 1.218e-09
Total CO2 (mol/kg) = 7.553e-01
Temperature (deg C) = 100.00
Pressure (atm) = 97.67
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.108474e+02
Total O = 5.693194e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.587e-04 5.420e-04 -3.253 -3.266 -0.013 0.00
OH- 1.175e-09 1.139e-09 -8.930 -8.944 -0.014 -6.33
H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71
C(-4) 1.858e-26
CH4 1.858e-26 1.858e-26 -25.731 -25.731 0.000 32.22
C(4) 7.553e-01
CO2 7.547e-01 7.548e-01 -0.122 -0.122 0.000 22.25
HCO3- 5.587e-04 5.416e-04 -3.253 -3.266 -0.013 24.86
CO3-2 8.777e-11 7.751e-11 -10.057 -10.111 -0.054 -7.93
H(0) 3.889e-14
H2 1.944e-14 1.945e-14 -13.711 -13.711 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.702 -45.702 0.000 33.58
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 98 atm)
CH4(g) -22.75 -25.73 -2.98 CH4
CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770.
H2(g) -10.61 -13.71 -3.10 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556.
O2(g) -42.54 -45.70 -3.17 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: 113.09 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.90e-01 liters/mole
P * Vm / RT: 0.70109 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.05 1.110e+02 0.740 4.246e+00 5.171e+00 9.249e-01
H2O(g) 0.32 2.089e+00 0.499 8.254e-02 9.733e-02 1.479e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.307e-01 8.292e-01
----------------------------Description of solution----------------------------
pH = 3.244 Charge balance
pe = 1.848 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 717
Density (g/cm3) = 0.98123
Volume (L) = 1.09595
Activity of water = 0.986
Ionic strength = 5.885e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 1.219e-09
Total CO2 (mol/kg) = 8.307e-01
Temperature (deg C) = 100.00
Pressure (atm) = 113.09
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.108178e+02
Total O = 5.706733e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.885e-04 5.706e-04 -3.230 -3.244 -0.013 0.00
OH- 1.130e-09 1.094e-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) 4.147e-26
CH4 4.147e-26 4.147e-26 -25.382 -25.382 0.000 32.22
C(4) 8.307e-01
CO2 8.301e-01 8.302e-01 -0.081 -0.081 0.000 22.49
HCO3- 5.885e-04 5.701e-04 -3.230 -3.244 -0.014 24.90
CO3-2 8.945e-11 7.876e-11 -10.048 -10.104 -0.055 -7.75
H(0) 4.598e-14
H2 2.299e-14 2.300e-14 -13.638 -13.638 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.861 -45.861 0.000 33.54
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 113 atm)
CH4(g) -22.42 -25.38 -2.96 CH4
CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740.
H2(g) -10.54 -13.64 -3.10 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499.
O2(g) -42.69 -45.86 -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: 127.80 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.61e-01 liters/mole
P * Vm / RT: 0.67082 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.10 1.255e+02 0.713 5.171e+00 6.108e+00 9.370e-01
H2O(g) 0.37 2.338e+00 0.450 9.733e-02 1.138e-01 1.649e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.940e-01 8.922e-01
----------------------------Description of solution----------------------------
pH = 3.226 Charge balance
pe = 1.882 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 747
Density (g/cm3) = 0.98304
Volume (L) = 1.09959
Activity of water = 0.985
Ionic strength = 6.132e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 8.940e-01
Temperature (deg C) = 100.00
Pressure (atm) = 127.80
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.107848e+02
Total O = 5.717674e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.132e-04 5.942e-04 -3.212 -3.226 -0.014 0.00
OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.46
H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68
C(-4) 3.281e-26
CH4 3.281e-26 3.282e-26 -25.484 -25.484 0.000 32.22
C(4) 8.940e-01
CO2 8.934e-01 8.935e-01 -0.049 -0.049 0.000 22.72
HCO3- 6.132e-04 5.936e-04 -3.212 -3.226 -0.014 24.94
CO3-2 9.104e-11 7.996e-11 -10.041 -10.097 -0.056 -7.59
H(0) 4.221e-14
H2 2.110e-14 2.111e-14 -13.676 -13.676 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.798 -45.798 0.000 33.49
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 128 atm)
CH4(g) -22.53 -25.48 -2.95 CH4
CO2(g) 1.86 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713.
H2(g) -10.57 -13.68 -3.10 H2
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450.
O2(g) -42.62 -45.80 -3.18 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: 142.14 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.39e-01 liters/mole
P * Vm / RT: 0.64603 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.14 1.395e+02 0.688 6.108e+00 7.053e+00 9.456e-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 9.488e-01 9.465e-01
----------------------------Description of solution----------------------------
pH = 3.212 Charge balance
pe = 1.789 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 773
Density (g/cm3) = 0.98462
Volume (L) = 1.10262
Activity of water = 0.984
Ionic strength = 6.344e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 1.220e-09
Total CO2 (mol/kg) = 9.488e-01
Temperature (deg C) = 100.00
Pressure (atm) = 142.14
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.107484e+02
Total O = 5.726730e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.344e-04 6.144e-04 -3.198 -3.212 -0.014 0.00
OH- 1.074e-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) 2.471e-25
CH4 2.471e-25 2.471e-25 -24.607 -24.607 0.000 32.22
C(4) 9.488e-01
CO2 9.482e-01 9.483e-01 -0.023 -0.023 0.000 22.94
HCO3- 6.344e-04 6.139e-04 -3.198 -3.212 -0.014 24.99
CO3-2 9.257e-11 8.114e-11 -10.034 -10.091 -0.057 -7.43
H(0) 6.829e-14
H2 3.415e-14 3.415e-14 -13.467 -13.467 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.228 -46.228 0.000 33.45
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 142 atm)
CH4(g) -21.67 -24.61 -2.94 CH4
CO2(g) 1.88 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688.
H2(g) -10.37 -13.47 -3.10 H2
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406.
O2(g) -43.04 -46.23 -3.19 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: 156.52 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.23e-01 liters/mole
P * Vm / RT: 0.62666 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.19 1.536e+02 0.665 7.053e+00 8.005e+00 9.515e-01
H2O(g) 0.46 2.913e+00 0.367 1.320e-01 1.518e-01 1.983e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.978e-01 9.951e-01
----------------------------Description of solution----------------------------
pH = 3.199 Charge balance
pe = 1.812 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 796
Density (g/cm3) = 0.98607
Volume (L) = 1.10522
Activity of water = 0.983
Ionic strength = 6.534e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 1.221e-09
Total CO2 (mol/kg) = 9.978e-01
Temperature (deg C) = 100.00
Pressure (atm) = 156.52
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.107088e+02
Total O = 5.734457e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.534e-04 6.326e-04 -3.185 -3.199 -0.014 0.00
OH- 1.056e-09 1.020e-09 -8.977 -8.991 -0.015 -6.57
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66
C(-4) 2.110e-25
CH4 2.110e-25 2.110e-25 -24.676 -24.676 0.000 32.22
C(4) 9.978e-01
CO2 9.972e-01 9.973e-01 -0.001 -0.001 0.000 23.16
HCO3- 6.534e-04 6.320e-04 -3.185 -3.199 -0.014 25.03
CO3-2 9.409e-11 8.234e-11 -10.026 -10.084 -0.058 -7.28
H(0) 6.427e-14
H2 3.214e-14 3.214e-14 -13.493 -13.493 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.187 -46.187 0.000 33.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 157 atm)
CH4(g) -21.75 -24.68 -2.92 CH4
CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 153.6 atm, phi 0.665.
H2(g) -10.39 -13.49 -3.10 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367.
O2(g) -42.99 -46.19 -3.20 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: 171.35 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 1.09e-01 liters/mole
P * Vm / RT: 0.61268 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.23 1.681e+02 0.644 8.005e+00 8.960e+00 9.551e-01
H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.140e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.043e+00 1.040e+00
----------------------------Description of solution----------------------------
pH = 3.187 Charge balance
pe = 1.768 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 817
Density (g/cm3) = 0.98743
Volume (L) = 1.10753
Activity of water = 0.982
Ionic strength = 6.712e-04
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 1.222e-09
Total CO2 (mol/kg) = 1.043e+00
Temperature (deg C) = 100.00
Pressure (atm) = 171.35
Electrical balance (eq) = -1.218e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.106660e+02
Total O = 5.741290e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.712e-04 6.495e-04 -3.173 -3.187 -0.014 0.00
OH- 1.041e-09 1.005e-09 -8.983 -8.998 -0.015 -6.63
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64
C(-4) 6.003e-25
CH4 6.003e-25 6.004e-25 -24.222 -24.222 0.000 32.22
C(4) 1.043e+00
CO2 1.043e+00 1.043e+00 0.018 0.018 0.000 23.39
HCO3- 6.712e-04 6.489e-04 -3.173 -3.188 -0.015 25.07
CO3-2 9.566e-11 8.358e-11 -10.019 -10.078 -0.059 -7.12
H(0) 8.182e-14
H2 4.091e-14 4.092e-14 -13.388 -13.388 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.408 -46.408 0.000 33.36
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 171 atm)
CH4(g) -21.31 -24.22 -2.91 CH4
CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644.
H2(g) -10.29 -13.39 -3.10 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331.
O2(g) -43.20 -46.41 -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: 187.08 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.89e-02 liters/mole
P * Vm / RT: 0.60411 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.26 1.835e+02 0.623 8.960e+00 9.917e+00 9.571e-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 1.087e+00 1.083e+00
----------------------------Description of solution----------------------------
pH = 3.177 Charge balance
pe = 1.732 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 838
Density (g/cm3) = 0.98876
Volume (L) = 1.10966
Activity of water = 0.982
Ionic strength = 6.884e-04
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 1.222e-09
Total CO2 (mol/kg) = 1.087e+00
Temperature (deg C) = 100.00
Pressure (atm) = 187.08
Electrical balance (eq) = -1.218e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.106202e+02
Total O = 5.747576e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.884e-04 6.659e-04 -3.162 -3.177 -0.014 0.00
OH- 1.028e-09 9.930e-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) 1.440e-24
CH4 1.440e-24 1.440e-24 -23.842 -23.842 0.000 32.22
C(4) 1.087e+00
CO2 1.086e+00 1.086e+00 0.036 0.036 0.000 23.63
HCO3- 6.884e-04 6.653e-04 -3.162 -3.177 -0.015 25.11
CO3-2 9.733e-11 8.491e-11 -10.012 -10.071 -0.059 -6.95
H(0) 9.984e-14
H2 4.992e-14 4.993e-14 -13.302 -13.302 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.593 -46.593 0.000 33.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 187 atm)
CH4(g) -20.94 -23.84 -2.90 CH4
CO2(g) 1.93 0.04 -1.89 CO2 Pressure 183.5 atm, phi 0.623.
H2(g) -10.20 -13.30 -3.10 H2
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300.
O2(g) -43.38 -46.59 -3.21 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: 204.19 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 9.01e-02 liters/mole
P * Vm / RT: 0.60102 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.30 2.001e+02 0.602 9.917e+00 1.087e+01 9.578e-01
H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.422e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.130e+00 1.125e+00
----------------------------Description of solution----------------------------
pH = 3.166 Charge balance
pe = 1.709 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 859
Density (g/cm3) = 0.99010
Volume (L) = 1.11168
Activity of water = 0.981
Ionic strength = 7.056e-04
Mass of water (kg) = 9.960e-01
Total alkalinity (eq/kg) = 1.224e-09
Total CO2 (mol/kg) = 1.130e+00
Temperature (deg C) = 100.00
Pressure (atm) = 204.19
Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.105718e+02
Total O = 5.753594e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.056e-04 6.824e-04 -3.151 -3.166 -0.015 0.00
OH- 1.018e-09 9.825e-10 -8.992 -9.008 -0.015 -6.76
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61
C(-4) 2.743e-24
CH4 2.743e-24 2.743e-24 -23.562 -23.562 0.000 32.22
C(4) 1.130e+00
CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 23.88
HCO3- 7.056e-04 6.817e-04 -3.151 -3.166 -0.015 25.16
CO3-2 9.914e-11 8.636e-11 -10.004 -10.064 -0.060 -6.77
H(0) 1.150e-13
H2 5.749e-14 5.750e-14 -13.240 -13.240 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.729 -46.729 0.000 33.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 204 atm)
CH4(g) -20.68 -23.56 -2.88 CH4
CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602.
H2(g) -10.14 -13.24 -3.10 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271.
O2(g) -43.51 -46.73 -3.22 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: 223.21 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 8.28e-02 liters/mole
P * Vm / RT: 0.60354 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.34 2.187e+02 0.582 1.087e+01 1.183e+01 9.574e-01
H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.540e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.173e+00 1.168e+00
----------------------------Description of solution----------------------------
pH = 3.155 Charge balance
pe = 1.674 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 880
Density (g/cm3) = 0.99148
Volume (L) = 1.11367
Activity of water = 0.980
Ionic strength = 7.234e-04
Mass of water (kg) = 9.956e-01
Total alkalinity (eq/kg) = 1.231e-09
Total CO2 (mol/kg) = 1.173e+00
Temperature (deg C) = 100.00
Pressure (atm) = 223.21
Electrical balance (eq) = -1.225e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.105210e+02
Total O = 5.759571e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.234e-04 6.994e-04 -3.141 -3.155 -0.015 0.00
OH- 1.009e-09 9.735e-10 -8.996 -9.012 -0.015 -6.83
H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.60
C(-4) 6.407e-24
CH4 6.407e-24 6.408e-24 -23.193 -23.193 0.000 32.22
C(4) 1.173e+00
CO2 1.172e+00 1.172e+00 0.069 0.069 0.000 24.16
HCO3- 7.234e-04 6.986e-04 -3.141 -3.156 -0.015 25.21
CO3-2 1.012e-10 8.800e-11 -9.995 -10.056 -0.061 -6.57
H(0) 1.392e-13
H2 6.960e-14 6.961e-14 -13.157 -13.157 0.000 28.47
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.910 -46.910 0.000 33.21
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 223 atm)
CH4(g) -20.33 -23.19 -2.87 CH4
CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582.
H2(g) -10.06 -13.16 -3.10 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244.
O2(g) -43.68 -46.91 -3.23 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: 0.61189 (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 9.562e-01
H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.636e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.217e+00 1.211e+00
----------------------------Description of solution----------------------------
pH = 3.144 Charge balance
pe = 1.713 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 903
Density (g/cm3) = 0.99292
Volume (L) = 1.11568
Activity of water = 0.979
Ionic strength = 7.423e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 1.232e-09
Total CO2 (mol/kg) = 1.217e+00
Temperature (deg C) = 100.00
Pressure (atm) = 244.71
Electrical balance (eq) = -1.226e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.104682e+02
Total O = 5.765697e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.423e-04 7.174e-04 -3.129 -3.144 -0.015 0.00
OH- 1.001e-09 9.659e-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) 3.872e-24
CH4 3.872e-24 3.873e-24 -23.412 -23.412 0.000 32.22
C(4) 1.217e+00
CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 24.47
HCO3- 7.423e-04 7.166e-04 -3.129 -3.145 -0.015 25.26
CO3-2 1.035e-10 8.986e-11 -9.985 -10.046 -0.061 -6.36
H(0) 1.200e-13
H2 6.001e-14 6.002e-14 -13.222 -13.222 0.000 28.46
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.798 -46.798 0.000 33.14
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 245 atm)
CH4(g) -20.56 -23.41 -2.85 CH4
CO2(g) 1.96 0.09 -1.87 CO2 Pressure 239.6 atm, phi 0.562.
H2(g) -10.12 -13.22 -3.10 H2
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220.
O2(g) -43.56 -46.80 -3.24 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: 269.32 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 7.12e-02 liters/mole
P * Vm / RT: 0.62636 (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 1.374e+01 9.543e-01
H2O(g) 0.76 5.738e+00 0.198 2.721e-01 2.992e-01 2.708e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.264e+00 1.257e+00
----------------------------Description of solution----------------------------
pH = 3.133 Charge balance
pe = 1.699 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 928
Density (g/cm3) = 0.99446
Volume (L) = 1.11774
Activity of water = 0.978
Ionic strength = 7.627e-04
Mass of water (kg) = 9.946e-01
Total alkalinity (eq/kg) = 1.233e-09
Total CO2 (mol/kg) = 1.264e+00
Temperature (deg C) = 100.00
Pressure (atm) = 269.32
Electrical balance (eq) = -1.226e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 42
Total H = 1.104141e+02
Total O = 5.772131e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.627e-04 7.368e-04 -3.118 -3.133 -0.015 0.00
OH- 9.952e-10 9.598e-10 -9.002 -9.018 -0.016 -7.00
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56
C(-4) 6.222e-24
CH4 6.222e-24 6.223e-24 -23.206 -23.206 0.000 32.22
C(4) 1.264e+00
CO2 1.263e+00 1.263e+00 0.101 0.102 0.000 24.82
HCO3- 7.627e-04 7.360e-04 -3.118 -3.133 -0.015 25.33
CO3-2 1.061e-10 9.203e-11 -9.974 -10.036 -0.062 -6.11
H(0) 1.319e-13
H2 6.593e-14 6.594e-14 -13.181 -13.181 0.000 28.45
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.899 -46.899 0.000 33.07
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 269 atm)
CH4(g) -20.38 -23.21 -2.83 CH4
CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543.
H2(g) -10.08 -13.18 -3.10 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198.
O2(g) -43.64 -46.90 -3.26 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: 297.77 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.66e-02 liters/mole
P * Vm / RT: 0.64737 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.46 2.913e+02 0.524 1.374e+01 1.469e+01 9.519e-01
H2O(g) 0.81 6.476e+00 0.179 2.992e-01 3.267e-01 2.751e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.313e+00 1.305e+00
----------------------------Description of solution----------------------------
pH = 3.120 Charge balance
pe = 1.703 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 955
Density (g/cm3) = 0.99611
Volume (L) = 1.11989
Activity of water = 0.978
Ionic strength = 7.850e-04
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 1.234e-09
Total CO2 (mol/kg) = 1.313e+00
Temperature (deg C) = 100.00
Pressure (atm) = 297.77
Electrical balance (eq) = -1.227e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 75
Total H = 1.103591e+02
Total O = 5.778999e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.850e-04 7.580e-04 -3.105 -3.120 -0.015 0.00
OH- 9.909e-10 9.552e-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) 7.258e-24
CH4 7.258e-24 7.259e-24 -23.139 -23.139 0.000 32.22
C(4) 1.313e+00
CO2 1.312e+00 1.312e+00 0.118 0.118 0.000 25.21
HCO3- 7.850e-04 7.572e-04 -3.105 -3.121 -0.016 25.40
CO3-2 1.092e-10 9.456e-11 -9.962 -10.024 -0.063 -5.83
H(0) 1.334e-13
H2 6.669e-14 6.671e-14 -13.176 -13.176 0.000 28.44
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.931 -46.931 0.000 33.00
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 298 atm)
CH4(g) -20.33 -23.14 -2.81 CH4
CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524.
H2(g) -10.08 -13.18 -3.10 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179.
O2(g) -43.66 -46.93 -3.27 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: 330.87 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 6.25e-02 liters/mole
P * Vm / RT: 0.67541 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.51 3.235e+02 0.507 1.469e+01 1.564e+01 9.492e-01
H2O(g) 0.86 7.327e+00 0.161 3.267e-01 3.543e-01 2.760e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.365e+00 1.356e+00
----------------------------Description of solution----------------------------
pH = 3.107 Charge balance
pe = 1.733 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 984
Density (g/cm3) = 0.99788
Volume (L) = 1.12213
Activity of water = 0.977
Ionic strength = 8.098e-04
Mass of water (kg) = 9.936e-01
Total alkalinity (eq/kg) = 1.235e-09
Total CO2 (mol/kg) = 1.365e+00
Temperature (deg C) = 100.00
Pressure (atm) = 330.87
Electrical balance (eq) = -1.227e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 82
Total H = 1.103039e+02
Total O = 5.786398e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.098e-04 7.816e-04 -3.092 -3.107 -0.015 0.00
OH- 9.885e-10 9.524e-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) 5.310e-24
CH4 5.310e-24 5.311e-24 -23.275 -23.275 0.000 32.22
C(4) 1.365e+00
CO2 1.364e+00 1.364e+00 0.135 0.135 0.000 25.66
HCO3- 8.098e-04 7.807e-04 -3.092 -3.108 -0.016 25.48
CO3-2 1.129e-10 9.755e-11 -9.947 -10.011 -0.063 -5.51
H(0) 1.197e-13
H2 5.985e-14 5.986e-14 -13.223 -13.223 0.000 28.43
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.862 -46.862 0.000 32.91
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 331 atm)
CH4(g) -20.50 -23.27 -2.78 CH4
CO2(g) 1.98 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507.
H2(g) -10.12 -13.22 -3.10 H2
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161.
O2(g) -43.57 -46.86 -3.29 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: 369.58 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.89e-02 liters/mole
P * Vm / RT: 0.71115 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.56 3.613e+02 0.490 1.564e+01 1.659e+01 9.464e-01
H2O(g) 0.92 8.310e+00 0.145 3.543e-01 3.816e-01 2.732e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.419e+00 1.410e+00
----------------------------Description of solution----------------------------
pH = 3.093 Charge balance
pe = 1.702 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1018
Density (g/cm3) = 0.99979
Volume (L) = 1.12448
Activity of water = 0.976
Ionic strength = 8.376e-04
Mass of water (kg) = 9.931e-01
Total alkalinity (eq/kg) = 1.236e-09
Total CO2 (mol/kg) = 1.419e+00
Temperature (deg C) = 100.00
Pressure (atm) = 369.58
Electrical balance (eq) = -1.227e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 87
Total H = 1.102492e+02
Total O = 5.794382e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.376e-04 8.081e-04 -3.077 -3.093 -0.016 0.00
OH- 9.885e-10 9.519e-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) 1.221e-23
CH4 1.221e-23 1.221e-23 -22.913 -22.913 0.000 32.22
C(4) 1.419e+00
CO2 1.419e+00 1.419e+00 0.152 0.152 0.000 26.18
HCO3- 8.376e-04 8.071e-04 -3.077 -3.093 -0.016 25.58
CO3-2 1.173e-10 1.011e-10 -9.931 -9.995 -0.064 -5.14
H(0) 1.425e-13
H2 7.124e-14 7.125e-14 -13.147 -13.147 0.000 28.41
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -47.043 -47.043 0.000 32.80
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 370 atm)
CH4(g) -20.17 -22.91 -2.75 CH4
CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490.
H2(g) -10.05 -13.15 -3.10 H2
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145.
O2(g) -43.73 -47.04 -3.31 O2
Reaction step 20.
Using solution 1.
Using gas phase 1.
Using temperature 4.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CO2 1.00000
Relative
Element moles
C 1.00000
O 2.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 415.02 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.57e-02 liters/mole
P * Vm / RT: 0.75540 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.61 4.056e+02 0.476 1.659e+01 1.753e+01 9.439e-01
H2O(g) 0.98 9.442e+00 0.131 3.816e-01 4.082e-01 2.662e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.477e+00 1.466e+00
----------------------------Description of solution----------------------------
pH = 3.077 Charge balance
pe = 1.666 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1056
Density (g/cm3) = 1.00185
Volume (L) = 1.12690
Activity of water = 0.975
Ionic strength = 8.691e-04
Mass of water (kg) = 9.926e-01
Total alkalinity (eq/kg) = 1.236e-09
Total CO2 (mol/kg) = 1.477e+00
Temperature (deg C) = 100.00
Pressure (atm) = 415.02
Electrical balance (eq) = -1.227e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 95
Total H = 1.101960e+02
Total O = 5.802948e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.691e-04 8.381e-04 -3.061 -3.077 -0.016 0.00
OH- 9.914e-10 9.542e-10 -9.004 -9.020 -0.017 -7.50
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44
C(-4) 3.141e-23
CH4 3.141e-23 3.142e-23 -22.503 -22.503 0.000 32.22
C(4) 1.477e+00
CO2 1.476e+00 1.476e+00 0.169 0.169 0.000 26.77
HCO3- 8.691e-04 8.371e-04 -3.061 -3.077 -0.016 25.68
CO3-2 1.225e-10 1.054e-10 -9.912 -9.977 -0.065 -4.72
H(0) 1.736e-13
H2 8.680e-14 8.681e-14 -13.061 -13.061 0.000 28.39
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -47.249 -47.249 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 415 atm)
CH4(g) -19.79 -22.50 -2.71 CH4
CO2(g) 1.99 0.17 -1.82 CO2 Pressure 405.6 atm, phi 0.476.
H2(g) -9.96 -13.06 -3.10 H2
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131.
O2(g) -43.92 -47.25 -3.33 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 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: 468.56 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.29e-02 liters/mole
P * Vm / RT: 0.80922 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.66 4.578e+02 0.465 1.753e+01 1.848e+01 9.419e-01
H2O(g) 1.03 1.075e+01 0.119 4.082e-01 4.337e-01 2.547e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.536e+00 1.524e+00
----------------------------Description of solution----------------------------
pH = 3.059 Charge balance
pe = 1.619 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1099
Density (g/cm3) = 1.00407
Volume (L) = 1.12934
Activity of water = 0.974
Ionic strength = 9.052e-04
Mass of water (kg) = 9.922e-01
Total alkalinity (eq/kg) = 1.237e-09
Total CO2 (mol/kg) = 1.536e+00
Temperature (deg C) = 100.00
Pressure (atm) = 468.56
Electrical balance (eq) = -1.228e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.101451e+02
Total O = 5.812017e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.052e-04 8.724e-04 -3.043 -3.059 -0.016 0.00
OH- 9.982e-10 9.601e-10 -9.001 -9.018 -0.017 -7.67
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40
C(-4) 1.018e-22
CH4 1.018e-22 1.018e-22 -21.992 -21.992 0.000 32.22
C(4) 1.536e+00
CO2 1.535e+00 1.535e+00 0.186 0.186 0.000 27.44
HCO3- 9.052e-04 8.713e-04 -3.043 -3.060 -0.017 25.81
CO3-2 1.288e-10 1.105e-10 -9.890 -9.957 -0.066 -4.24
H(0) 2.229e-13
H2 1.114e-13 1.115e-13 -12.953 -12.953 0.000 28.38
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -47.506 -47.506 0.000 32.55
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 469 atm)
CH4(g) -19.32 -21.99 -2.67 CH4
CO2(g) 2.00 0.19 -1.81 CO2 Pressure 457.8 atm, phi 0.465.
H2(g) -9.85 -12.95 -3.10 H2
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119.
O2(g) -44.15 -47.51 -3.36 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: 531.88 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 5.03e-02 liters/mole
P * Vm / RT: 0.87397 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.72 5.196e+02 0.456 1.848e+01 1.942e+01 9.412e-01
H2O(g) 1.09 1.224e+01 0.108 4.337e-01 4.575e-01 2.382e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.596e+00 1.583e+00
----------------------------Description of solution----------------------------
pH = 3.040 Charge balance
pe = 1.595 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1150
Density (g/cm3) = 1.00643
Volume (L) = 1.13169
Activity of water = 0.973
Ionic strength = 9.468e-04
Mass of water (kg) = 9.917e-01
Total alkalinity (eq/kg) = 1.238e-09
Total CO2 (mol/kg) = 1.596e+00
Temperature (deg C) = 100.00
Pressure (atm) = 531.88
Electrical balance (eq) = -1.228e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.100974e+02
Total O = 5.821394e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.468e-04 9.119e-04 -3.024 -3.040 -0.016 0.00
OH- 1.010e-09 9.708e-10 -8.996 -9.013 -0.017 -7.86
H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35
C(-4) 2.160e-22
CH4 2.160e-22 2.160e-22 -21.666 -21.665 0.000 32.22
C(4) 1.596e+00
CO2 1.595e+00 1.595e+00 0.203 0.203 0.000 28.20
HCO3- 9.468e-04 9.107e-04 -3.024 -3.041 -0.017 25.95
CO3-2 1.364e-10 1.168e-10 -9.865 -9.933 -0.067 -3.69
H(0) 2.557e-13
H2 1.278e-13 1.279e-13 -12.893 -12.893 0.000 28.35
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -47.673 -47.673 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 532 atm)
CH4(g) -19.04 -21.67 -2.62 CH4
CO2(g) 2.00 0.20 -1.79 CO2 Pressure 519.6 atm, phi 0.456.
H2(g) -9.79 -12.89 -3.10 H2
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108.
O2(g) -44.28 -47.67 -3.39 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: 607.13 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.80e-02 liters/mole
P * Vm / RT: 0.95145 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.77 5.932e+02 0.452 1.942e+01 2.036e+01 9.425e-01
H2O(g) 1.14 1.396e+01 0.099 4.575e-01 4.791e-01 2.163e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.654e+00 1.640e+00
----------------------------Description of solution----------------------------
pH = 3.019 Charge balance
pe = 1.537 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1208
Density (g/cm3) = 1.00895
Volume (L) = 1.13378
Activity of water = 0.972
Ionic strength = 9.952e-04
Mass of water (kg) = 9.914e-01
Total alkalinity (eq/kg) = 1.238e-09
Total CO2 (mol/kg) = 1.654e+00
Temperature (deg C) = 100.00
Pressure (atm) = 607.13
Electrical balance (eq) = -1.228e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.100542e+02
Total O = 5.830723e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.952e-04 9.579e-04 -3.002 -3.019 -0.017 0.00
OH- 1.028e-09 9.878e-10 -8.988 -9.005 -0.018 -8.08
H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29
C(-4) 8.989e-22
CH4 8.989e-22 8.991e-22 -21.046 -21.046 0.000 32.22
C(4) 1.654e+00
CO2 1.653e+00 1.654e+00 0.218 0.218 0.000 29.06
HCO3- 9.952e-04 9.566e-04 -3.002 -3.019 -0.017 26.11
CO3-2 1.458e-10 1.245e-10 -9.836 -9.905 -0.069 -3.07
H(0) 3.444e-13
H2 1.722e-13 1.723e-13 -12.764 -12.764 0.000 28.33
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -47.987 -47.987 0.000 32.23
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 607 atm)
CH4(g) -18.48 -21.05 -2.57 CH4
CO2(g) 1.99 0.22 -1.78 CO2 Pressure 593.2 atm, phi 0.452.
H2(g) -9.66 -12.76 -3.10 H2
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099.
O2(g) -44.56 -47.99 -3.43 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: 697.15 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.59e-02 liters/mole
P * Vm / RT: 1.04413 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.83 6.812e+02 0.452 2.036e+01 2.131e+01 9.472e-01
H2O(g) 1.20 1.592e+01 0.091 4.791e-01 4.980e-01 1.886e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.708e+00 1.693e+00
----------------------------Description of solution----------------------------
pH = 2.995 Charge balance
pe = 1.525 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1277
Density (g/cm3) = 1.01163
Volume (L) = 1.13530
Activity of water = 0.971
Ionic strength = 1.052e-03
Mass of water (kg) = 9.910e-01
Total alkalinity (eq/kg) = 1.238e-09
Total CO2 (mol/kg) = 1.708e+00
Temperature (deg C) = 100.00
Pressure (atm) = 697.15
Electrical balance (eq) = -1.227e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.100164e+02
Total O = 5.839405e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.052e-03 1.012e-03 -2.978 -2.995 -0.017 0.00
OH- 1.056e-09 1.013e-09 -8.976 -8.994 -0.018 -8.33
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 18.22
C(-4) 1.649e-21
CH4 1.649e-21 1.650e-21 -20.783 -20.783 0.000 32.22
C(4) 1.708e+00
CO2 1.707e+00 1.708e+00 0.232 0.232 0.000 30.05
HCO3- 1.052e-03 1.011e-03 -2.978 -2.995 -0.018 26.30
CO3-2 1.575e-10 1.340e-10 -9.803 -9.873 -0.070 -2.36
H(0) 3.744e-13
H2 1.872e-13 1.873e-13 -12.728 -12.728 0.000 28.30
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -48.126 -48.126 0.000 32.03
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 697 atm)
CH4(g) -18.28 -20.78 -2.50 CH4
CO2(g) 1.99 0.23 -1.76 CO2 Pressure 681.2 atm, phi 0.452.
H2(g) -9.63 -12.73 -3.10 H2
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091.
O2(g) -44.65 -48.13 -3.47 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: 805.91 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.39e-02 liters/mole
P * Vm / RT: 1.15550 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.90 7.877e+02 0.460 2.131e+01 2.226e+01 9.569e-01
H2O(g) 1.26 1.817e+01 0.085 4.980e-01 5.134e-01 1.541e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.752e+00 1.736e+00
----------------------------Description of solution----------------------------
pH = 2.968 Charge balance
pe = 1.520 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1359
Density (g/cm3) = 1.01447
Volume (L) = 1.13580
Activity of water = 0.970
Ionic strength = 1.121e-03
Mass of water (kg) = 9.907e-01
Total alkalinity (eq/kg) = 1.239e-09
Total CO2 (mol/kg) = 1.752e+00
Temperature (deg C) = 100.00
Pressure (atm) = 805.91
Electrical balance (eq) = -1.227e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 53
Total H = 1.099856e+02
Total O = 5.846487e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.121e-03 1.077e-03 -2.950 -2.968 -0.017 0.00
OH- 1.096e-09 1.051e-09 -8.960 -8.978 -0.018 -8.61
H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 18.15
C(-4) 2.723e-21
CH4 2.723e-21 2.723e-21 -20.565 -20.565 0.000 32.22
C(4) 1.752e+00
CO2 1.751e+00 1.752e+00 0.243 0.243 0.000 31.16
HCO3- 1.121e-03 1.076e-03 -2.950 -2.968 -0.018 26.51
CO3-2 1.723e-10 1.460e-10 -9.764 -9.836 -0.072 -1.55
H(0) 3.916e-13
H2 1.958e-13 1.958e-13 -12.708 -12.708 0.000 28.27
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -48.245 -48.245 0.000 31.81
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 806 atm)
CH4(g) -18.14 -20.56 -2.43 CH4
CO2(g) 1.98 0.24 -1.73 CO2 Pressure 787.7 atm, phi 0.460.
H2(g) -9.61 -12.71 -3.10 H2
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085.
O2(g) -44.72 -48.24 -3.53 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: 939.21 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.21e-02 liters/mole
P * Vm / RT: 1.29076 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 2.96 9.185e+02 0.476 2.226e+01 2.324e+01 9.745e-01
H2O(g) 1.32 2.073e+01 0.080 5.134e-01 5.245e-01 1.114e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.778e+00 1.762e+00
----------------------------Description of solution----------------------------
pH = 2.937 Charge balance
pe = 1.576 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1460
Density (g/cm3) = 1.01752
Volume (L) = 1.13453
Activity of water = 0.970
Ionic strength = 1.205e-03
Mass of water (kg) = 9.905e-01
Total alkalinity (eq/kg) = 1.238e-09
Total CO2 (mol/kg) = 1.778e+00
Temperature (deg C) = 100.00
Pressure (atm) = 939.21
Electrical balance (eq) = -1.226e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.099633e+02
Total O = 5.850478e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.205e-03 1.157e-03 -2.919 -2.937 -0.018 0.00
OH- 1.156e-09 1.107e-09 -8.937 -8.956 -0.019 -8.93
H2O 5.551e+01 9.697e-01 1.744 -0.013 0.000 18.05
C(-4) 1.549e-21
CH4 1.549e-21 1.550e-21 -20.810 -20.810 0.000 32.22
C(4) 1.778e+00
CO2 1.777e+00 1.778e+00 0.250 0.250 0.000 32.44
HCO3- 1.205e-03 1.155e-03 -2.919 -2.937 -0.018 26.75
CO3-2 1.914e-10 1.615e-10 -9.718 -9.792 -0.074 -0.61
H(0) 3.088e-13
H2 1.544e-13 1.545e-13 -12.811 -12.811 0.000 28.23
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -48.136 -48.136 0.000 31.55
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 939 atm)
CH4(g) -18.47 -20.81 -2.34 CH4
CO2(g) 1.96 0.25 -1.71 CO2 Pressure 918.5 atm, phi 0.476.
H2(g) -9.71 -12.81 -3.10 H2
H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080.
O2(g) -44.54 -48.14 -3.60 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: 1106.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 4.04e-02 liters/mole
P * Vm / RT: 1.45815 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.03 1.082e+03 0.507 2.324e+01 2.424e+01 1.004e+00
H2O(g) 1.37 2.368e+01 0.077 5.245e-01 5.303e-01 5.798e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.774e+00 1.757e+00
----------------------------Description of solution----------------------------
pH = 2.901 Charge balance
pe = 1.602 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1588
Density (g/cm3) = 1.02085
Volume (L) = 1.13033
Activity of water = 0.970
Ionic strength = 1.311e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 1.237e-09
Total CO2 (mol/kg) = 1.774e+00
Temperature (deg C) = 100.00
Pressure (atm) = 1106.10
Electrical balance (eq) = -1.225e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.099517e+02
Total O = 5.849044e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.311e-03 1.257e-03 -2.882 -2.901 -0.018 0.00
OH- 1.245e-09 1.191e-09 -8.905 -8.924 -0.019 -9.29
H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 17.94
C(-4) 1.630e-21
CH4 1.630e-21 1.631e-21 -20.788 -20.788 0.000 32.22
C(4) 1.774e+00
CO2 1.773e+00 1.774e+00 0.249 0.249 0.000 33.90
HCO3- 1.311e-03 1.255e-03 -2.882 -2.901 -0.019 27.03
CO3-2 2.170e-10 1.821e-10 -9.664 -9.740 -0.076 0.46
H(0) 2.780e-13
H2 1.390e-13 1.390e-13 -12.857 -12.857 0.000 28.19
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -48.165 -48.165 0.000 31.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 1106 atm)
CH4(g) -18.56 -20.79 -2.23 CH4
CO2(g) 1.93 0.25 -1.69 CO2 Pressure 1082.4 atm, phi 0.507.
H2(g) -9.76 -12.86 -3.10 H2
H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077.
O2(g) -44.49 -48.16 -3.68 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: 1321.81 atmospheres (Peng-Robinson calculation)
Gas volume: 1.00e+00 liters
Molar volume: 3.87e-02 liters/mole
P * Vm / RT: 1.67152 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CO2(g) 3.11 1.295e+03 0.562 2.424e+01 2.530e+01 1.053e+00
H2O(g) 1.43 2.709e+01 0.076 5.303e-01 5.292e-01 -1.129e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.720e+00 1.704e+00
----------------------------Description of solution----------------------------
pH = 2.858 Charge balance
pe = 11.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1755
Density (g/cm3) = 1.02462
Volume (L) = 1.12136
Activity of water = 0.971
Ionic strength = 1.450e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 1.238e-09
Total CO2 (mol/kg) = 1.720e+00
Temperature (deg C) = 100.00
Pressure (atm) = 1321.81
Electrical balance (eq) = -1.226e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 56
Total H = 1.099540e+02
Total O = 5.838492e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.450e-03 1.388e-03 -2.839 -2.858 -0.019 0.00
OH- 1.387e-09 1.324e-09 -8.858 -8.878 -0.020 -9.71
H2O 5.551e+01 9.707e-01 1.744 -0.013 0.000 17.81
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -95.705 -95.705 0.000 32.22
C(4) 1.720e+00
CO2 1.719e+00 1.720e+00 0.235 0.235 0.000 35.61
HCO3- 1.450e-03 1.386e-03 -2.839 -2.858 -0.020 27.36
CO3-2 2.529e-10 2.109e-10 -9.597 -9.676 -0.079 1.73
H(0) 4.465e-32
H2 2.233e-32 2.233e-32 -31.651 -31.651 0.000 28.14
O(0) 3.719e-11
O2 1.860e-11 1.860e-11 -10.731 -10.730 0.000 30.92
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 1322 atm)
CH4(g) -93.61 -95.70 -2.10 CH4
CO2(g) 1.89 0.24 -1.66 CO2 Pressure 1294.7 atm, phi 0.562.
H2(g) -28.55 -31.65 -3.10 H2
H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076.
O2(g) -6.95 -10.73 -3.78 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 5.
------------------------------------
------------------------------
End of Run after 0.16 Seconds.
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