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iphreeqc/ex22.out
David L Parkhurst 2671345a70 Latest example output. 
Latest Tony databases.

Removed statics.



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2012-07-12 17:47:49 +00:00

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Input file: ../examples/ex22
Output file: ex22.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE 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 - 100 oC
-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 - 100 oC
-headings 25.oC
-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
-----
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
Activity of water = 1.000
Ionic strength = 1.002e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.208e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
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- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11
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 = -1.262 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99700
Activity of water = 1.000
Ionic strength = 1.001e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.208e-10
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) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
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- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11
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) 4.725e-15
H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.127 -63.127 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
H2(g) -11.53 -14.63 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000.
O2(g) -60.23 -63.13 -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 = 2.405 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 171
Density (g/cm3) = 1.00328
Activity of water = 0.993
Ionic strength = 4.420e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.202e-10
Total CO2 (mol/kg) = 4.175e-01
Temperature (deg C) = 25.00
Pressure (atm) = 13.20
Electrical balance (eq) = -2.202e-10
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- 2.387e-11 2.330e-11 -10.622 -10.633 -0.010 -4.04
H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.06
C(-4) 7.111e-23
CH4 7.111e-23 7.111e-23 -22.148 -22.148 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 24.62
CO3-2 5.229e-11 4.754e-11 -10.282 -10.323 -0.041 -3.93
H(0) 4.033e-15
H2 2.017e-15 2.017e-15 -14.695 -14.695 0.000 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.007 -63.007 0.000 30.38
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 13 atm)
CH4(g) -19.32 -22.15 -2.83 CH4
CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928.
H2(g) -11.59 -14.70 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878.
O2(g) -60.11 -63.01 -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 = 14.653 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 231
Density (g/cm3) = 1.00822
Activity of water = 0.987
Ionic strength = 5.959e-04
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.205e-10
Total CO2 (mol/kg) = 7.483e-01
Temperature (deg C) = 25.00
Pressure (atm) = 25.88
Electrical balance (eq) = -2.205e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
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- 1.793e-11 1.744e-11 -10.746 -10.758 -0.012 -3.99
H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -118.855 -118.855 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 24.66
CO3-2 5.384e-11 4.824e-11 -10.269 -10.317 -0.048 -3.83
H(0) 2.290e-39
H2 1.145e-39 1.145e-39 -38.941 -38.941 0.000 28.59
O(0) 5.878e-15
O2 2.939e-15 2.939e-15 -14.532 -14.532 0.000 30.36
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 26 atm)
CH4(g) -116.04 -118.86 -2.82 CH4
CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861.
H2(g) -35.84 -38.94 -3.10 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766.
O2(g) -11.62 -14.53 -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 = 14.743 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 267
Density (g/cm3) = 1.01190
Activity of water = 0.983
Ionic strength = 6.903e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.203e-10
Total CO2 (mol/kg) = 9.933e-01
Temperature (deg C) = 25.00
Pressure (atm) = 37.42
Electrical balance (eq) = -2.203e-10
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+ 6.903e-04 6.709e-04 -3.161 -3.173 -0.012 0.00
OH- 1.564e-11 1.518e-11 -10.806 -10.819 -0.013 -3.95
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -118.951 -118.951 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- 6.903e-04 6.703e-04 -3.161 -3.174 -0.013 24.70
CO3-2 5.499e-11 4.888e-11 -10.260 -10.311 -0.051 -3.73
H(0) 1.997e-39
H2 9.987e-40 9.989e-40 -39.001 -39.000 0.000 28.59
O(0) 7.479e-15
O2 3.740e-15 3.740e-15 -14.427 -14.427 0.000 30.35
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 37 atm)
CH4(g) -116.15 -118.95 -2.81 CH4
CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802.
H2(g) -35.90 -39.00 -3.10 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665.
O2(g) -11.51 -14.43 -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 = 14.745 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 290
Density (g/cm3) = 1.01446
Activity of water = 0.980
Ionic strength = 7.498e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.204e-10
Total CO2 (mol/kg) = 1.161e+00
Temperature (deg C) = 25.00
Pressure (atm) = 47.24
Electrical balance (eq) = -2.204e-10
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 7.278e-04 -3.125 -3.138 -0.013 0.00
OH- 1.451e-11 1.407e-11 -10.838 -10.852 -0.014 -3.91
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -118.625 -118.625 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 7.272e-04 -3.125 -3.138 -0.013 24.73
CO3-2 5.587e-11 4.944e-11 -10.253 -10.306 -0.053 -3.66
H(0) 2.296e-39
H2 1.148e-39 1.148e-39 -38.940 -38.940 0.000 28.58
O(0) 5.514e-15
O2 2.757e-15 2.758e-15 -14.560 -14.559 0.000 30.33
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 47 atm)
CH4(g) -115.83 -118.63 -2.80 CH4
CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752.
H2(g) -35.84 -38.94 -3.10 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578.
O2(g) -11.64 -14.56 -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 = 2.480 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 304
Density (g/cm3) = 1.01613
Activity of water = 0.978
Ionic strength = 7.859e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.186e-10
Total CO2 (mol/kg) = 1.267e+00
Temperature (deg C) = 25.00
Pressure (atm) = 54.92
Electrical balance (eq) = -2.186e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
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+ 7.859e-04 7.625e-04 -3.105 -3.118 -0.013 0.00
OH- 1.393e-11 1.350e-11 -10.856 -10.870 -0.014 -3.89
H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03
C(-4) 4.899e-21
CH4 4.899e-21 4.900e-21 -20.310 -20.310 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- 7.859e-04 7.617e-04 -3.105 -3.118 -0.014 24.76
CO3-2 5.652e-11 4.987e-11 -10.248 -10.302 -0.054 -3.60
H(0) 8.457e-15
H2 4.229e-15 4.229e-15 -14.374 -14.374 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.701 -63.701 0.000 30.32
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 55 atm)
CH4(g) -17.52 -20.31 -2.79 CH4
CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713.
H2(g) -11.27 -14.37 -3.10 H2
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506.
O2(g) -60.77 -63.70 -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 = 14.891 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 311
Density (g/cm3) = 1.01711
Activity of water = 0.977
Ionic strength = 8.064e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.328e+00
Temperature (deg C) = 25.00
Pressure (atm) = 60.33
Electrical balance (eq) = -2.186e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 45
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+ 8.064e-04 7.820e-04 -3.093 -3.107 -0.013 0.00
OH- 1.364e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87
H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.486 -119.486 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- 8.064e-04 7.813e-04 -3.093 -3.107 -0.014 24.78
CO3-2 5.696e-11 5.018e-11 -10.244 -10.299 -0.055 -3.56
H(0) 1.337e-39
H2 6.686e-40 6.687e-40 -39.175 -39.175 0.000 28.58
O(0) 1.572e-14
O2 7.861e-15 7.862e-15 -14.105 -14.104 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 60 atm)
CH4(g) -116.70 -119.49 -2.78 CH4
CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684.
H2(g) -36.07 -39.17 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447.
O2(g) -11.17 -14.10 -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 = 14.951 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 315
Density (g/cm3) = 1.01762
Activity of water = 0.977
Ionic strength = 8.166e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.357e+00
Temperature (deg C) = 25.00
Pressure (atm) = 63.59
Electrical balance (eq) = -2.186e-10
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+ 8.166e-04 7.918e-04 -3.088 -3.101 -0.013 0.00
OH- 1.351e-11 1.308e-11 -10.869 -10.883 -0.014 -3.85
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.916 -119.916 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- 8.166e-04 7.910e-04 -3.088 -3.102 -0.014 24.79
CO3-2 5.721e-11 5.037e-11 -10.243 -10.298 -0.055 -3.54
H(0) 1.035e-39
H2 5.176e-40 5.176e-40 -39.286 -39.286 0.000 28.58
O(0) 2.603e-14
O2 1.301e-14 1.302e-14 -13.886 -13.885 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 64 atm)
CH4(g) -117.14 -119.92 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666.
H2(g) -36.18 -39.29 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400.
O2(g) -10.95 -13.89 -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 = 14.977 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01781
Activity of water = 0.977
Ionic strength = 8.203e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.368e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.01
Electrical balance (eq) = -2.186e-10
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+ 8.203e-04 7.954e-04 -3.086 -3.099 -0.013 0.00
OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.104 -120.104 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- 8.203e-04 7.946e-04 -3.086 -3.100 -0.014 24.79
CO3-2 5.732e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52
H(0) 9.260e-40
H2 4.630e-40 4.631e-40 -39.334 -39.334 0.000 28.58
O(0) 3.242e-14
O2 1.621e-14 1.621e-14 -13.790 -13.790 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.33 -120.10 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658.
H2(g) -36.23 -39.33 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363.
O2(g) -10.86 -13.79 -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 = 14.989 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01782
Activity of water = 0.977
Ionic strength = 8.207e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.369e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.15
Electrical balance (eq) = -2.186e-10
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+ 8.207e-04 7.957e-04 -3.086 -3.099 -0.013 0.00
OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.205 -120.205 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- 8.207e-04 7.949e-04 -3.086 -3.100 -0.014 24.79
CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
H(0) 8.736e-40
H2 4.368e-40 4.369e-40 -39.360 -39.360 0.000 28.58
O(0) 3.641e-14
O2 1.820e-14 1.821e-14 -13.740 -13.740 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.43 -120.20 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
H2(g) -36.26 -39.36 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333.
O2(g) -10.81 -13.74 -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 = 14.978 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01782
Activity of water = 0.977
Ionic strength = 8.205e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.368e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.13
Electrical balance (eq) = -2.186e-10
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+ 8.205e-04 7.955e-04 -3.086 -3.099 -0.013 0.00
OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.117 -120.117 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- 8.205e-04 7.947e-04 -3.086 -3.100 -0.014 24.79
CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
H(0) 9.190e-40
H2 4.595e-40 4.596e-40 -39.338 -39.338 0.000 28.58
O(0) 3.290e-14
O2 1.645e-14 1.645e-14 -13.784 -13.784 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.34 -120.12 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
H2(g) -36.24 -39.34 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306.
O2(g) -10.85 -13.78 -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 = 3.100 Charge balance
pe = 15.015 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 317
Density (g/cm3) = 1.01780
Activity of water = 0.977
Ionic strength = 8.201e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.367e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.12
Electrical balance (eq) = -2.186e-10
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+ 8.201e-04 7.951e-04 -3.086 -3.100 -0.013 0.00
OH- 1.347e-11 1.304e-11 -10.871 -10.885 -0.014 -3.85
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.412 -120.412 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- 8.201e-04 7.943e-04 -3.086 -3.100 -0.014 24.79
CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
H(0) 7.757e-40
H2 3.879e-40 3.879e-40 -39.411 -39.411 0.000 28.58
O(0) 4.618e-14
O2 2.309e-14 2.310e-14 -13.637 -13.636 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.63 -120.41 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
H2(g) -36.31 -39.41 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280.
O2(g) -10.70 -13.64 -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 = 15.030 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01777
Activity of water = 0.977
Ionic strength = 8.195e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.365e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.10
Electrical balance (eq) = -2.186e-10
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+ 8.195e-04 7.946e-04 -3.086 -3.100 -0.013 0.00
OH- 1.348e-11 1.305e-11 -10.870 -10.884 -0.014 -3.85
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.534 -120.534 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- 8.195e-04 7.938e-04 -3.086 -3.100 -0.014 24.79
CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
H(0) 7.234e-40
H2 3.617e-40 3.618e-40 -39.442 -39.442 0.000 28.58
O(0) 5.311e-14
O2 2.656e-14 2.656e-14 -13.576 -13.576 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.76 -120.53 -2.78 CH4
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656.
H2(g) -36.34 -39.44 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257.
O2(g) -10.64 -13.58 -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 = 15.029 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01774
Activity of water = 0.977
Ionic strength = 8.188e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.363e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.08
Electrical balance (eq) = -2.186e-10
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+ 8.188e-04 7.939e-04 -3.087 -3.100 -0.013 0.00
OH- 1.349e-11 1.306e-11 -10.870 -10.884 -0.014 -3.85
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.535 -120.535 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- 8.188e-04 7.931e-04 -3.087 -3.101 -0.014 24.79
CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
H(0) 7.230e-40
H2 3.615e-40 3.616e-40 -39.442 -39.442 0.000 28.58
O(0) 5.317e-14
O2 2.658e-14 2.659e-14 -13.575 -13.575 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.76 -120.54 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655.
H2(g) -36.34 -39.44 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236.
O2(g) -10.64 -13.58 -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 = 3.101 Charge balance
pe = 15.017 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01772
Activity of water = 0.977
Ionic strength = 8.182e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 2.187e-10
Total CO2 (mol/kg) = 1.361e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.06
Electrical balance (eq) = -2.186e-10
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+ 8.182e-04 7.933e-04 -3.087 -3.101 -0.013 0.00
OH- 1.350e-11 1.307e-11 -10.870 -10.884 -0.014 -3.85
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.439 -120.439 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- 8.182e-04 7.925e-04 -3.087 -3.101 -0.014 24.79
CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
H(0) 7.647e-40
H2 3.823e-40 3.824e-40 -39.418 -39.417 0.000 28.58
O(0) 4.754e-14
O2 2.377e-14 2.377e-14 -13.624 -13.624 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.66 -120.44 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655.
H2(g) -36.32 -39.42 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217.
O2(g) -10.69 -13.62 -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 = 14.991 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01770
Activity of water = 0.977
Ionic strength = 8.177e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 2.188e-10
Total CO2 (mol/kg) = 1.359e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.04
Electrical balance (eq) = -2.186e-10
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+ 8.177e-04 7.928e-04 -3.087 -3.101 -0.013 0.00
OH- 1.351e-11 1.308e-11 -10.869 -10.884 -0.014 -3.85
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.233 -120.233 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- 8.177e-04 7.920e-04 -3.087 -3.101 -0.014 24.79
CO3-2 5.731e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52
H(0) 8.609e-40
H2 4.305e-40 4.306e-40 -39.366 -39.366 0.000 28.58
O(0) 3.751e-14
O2 1.875e-14 1.876e-14 -13.727 -13.727 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.46 -120.23 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654.
H2(g) -36.26 -39.37 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200.
O2(g) -10.79 -13.73 -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 = 15.016 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 316
Density (g/cm3) = 1.01768
Activity of water = 0.977
Ionic strength = 8.174e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 2.188e-10
Total CO2 (mol/kg) = 1.358e+00
Temperature (deg C) = 25.00
Pressure (atm) = 65.02
Electrical balance (eq) = -2.186e-10
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+ 8.174e-04 7.926e-04 -3.088 -3.101 -0.013 0.00
OH- 1.351e-11 1.308e-11 -10.869 -10.883 -0.014 -3.85
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.438 -120.438 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- 8.174e-04 7.918e-04 -3.088 -3.101 -0.014 24.79
CO3-2 5.731e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52
H(0) 7.654e-40
H2 3.827e-40 3.828e-40 -39.417 -39.417 0.000 28.58
O(0) 4.746e-14
O2 2.373e-14 2.373e-14 -13.625 -13.625 0.000 30.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 65 atm)
CH4(g) -117.66 -120.44 -2.78 CH4
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654.
H2(g) -36.32 -39.42 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184.
O2(g) -10.69 -13.62 -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 = 15.014 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 318
Density (g/cm3) = 1.01805
Activity of water = 0.977
Ionic strength = 8.230e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 2.189e-10
Total CO2 (mol/kg) = 1.369e+00
Temperature (deg C) = 25.00
Pressure (atm) = 70.67
Electrical balance (eq) = -2.187e-10
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+ 8.229e-04 7.979e-04 -3.085 -3.098 -0.013 0.00
OH- 1.349e-11 1.306e-11 -10.870 -10.884 -0.014 -3.83
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.398 -120.398 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- 8.229e-04 7.971e-04 -3.085 -3.099 -0.014 24.81
CO3-2 5.770e-11 5.078e-11 -10.239 -10.294 -0.056 -3.48
H(0) 7.779e-40
H2 3.890e-40 3.890e-40 -39.410 -39.410 0.000 28.57
O(0) 4.538e-14
O2 2.269e-14 2.270e-14 -13.644 -13.644 0.000 30.30
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 71 atm)
CH4(g) -117.63 -120.40 -2.77 CH4
CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611.
H2(g) -36.31 -39.41 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159.
O2(g) -10.71 -13.64 -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 = 15.018 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 321
Density (g/cm3) = 1.01867
Activity of water = 0.976
Ionic strength = 8.321e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 2.191e-10
Total CO2 (mol/kg) = 1.387e+00
Temperature (deg C) = 25.00
Pressure (atm) = 80.58
Electrical balance (eq) = -2.189e-10
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+ 8.321e-04 8.066e-04 -3.080 -3.093 -0.014 0.00
OH- 1.346e-11 1.302e-11 -10.871 -10.885 -0.014 -3.79
H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.00
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.391 -120.390 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- 8.321e-04 8.058e-04 -3.080 -3.094 -0.014 24.84
CO3-2 5.840e-11 5.136e-11 -10.234 -10.289 -0.056 -3.41
H(0) 7.729e-40
H2 3.864e-40 3.865e-40 -39.413 -39.413 0.000 28.57
O(0) 4.501e-14
O2 2.250e-14 2.251e-14 -13.648 -13.648 0.000 30.28
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 81 atm)
CH4(g) -117.63 -120.39 -2.76 CH4
CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550.
H2(g) -36.31 -39.41 -3.10 H2
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131.
O2(g) -10.70 -13.65 -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 = 15.027 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 326
Density (g/cm3) = 1.01954
Activity of water = 0.976
Ionic strength = 8.447e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 2.200e-10
Total CO2 (mol/kg) = 1.409e+00
Temperature (deg C) = 25.00
Pressure (atm) = 94.97
Electrical balance (eq) = -2.198e-10
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+ 8.447e-04 8.187e-04 -3.073 -3.087 -0.014 0.00
OH- 1.342e-11 1.299e-11 -10.872 -10.886 -0.014 -3.74
H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.413 -120.413 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- 8.447e-04 8.179e-04 -3.073 -3.087 -0.014 24.88
CO3-2 5.941e-11 5.221e-11 -10.226 -10.282 -0.056 -3.31
H(0) 7.512e-40
H2 3.756e-40 3.757e-40 -39.425 -39.425 0.000 28.56
O(0) 4.619e-14
O2 2.309e-14 2.310e-14 -13.637 -13.636 0.000 30.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 95 atm)
CH4(g) -117.67 -120.41 -2.75 CH4
CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483.
H2(g) -36.32 -39.43 -3.10 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106.
O2(g) -10.68 -13.64 -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 = 3.079 Charge balance
pe = 15.041 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 332
Density (g/cm3) = 1.02070
Activity of water = 0.976
Ionic strength = 8.614e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 2.203e-10
Total CO2 (mol/kg) = 1.438e+00
Temperature (deg C) = 25.00
Pressure (atm) = 114.89
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 77
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+ 8.614e-04 8.346e-04 -3.065 -3.079 -0.014 0.00
OH- 1.339e-11 1.296e-11 -10.873 -10.888 -0.014 -3.67
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.463 -120.463 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- 8.614e-04 8.338e-04 -3.065 -3.079 -0.014 24.95
CO3-2 6.083e-11 5.340e-11 -10.216 -10.272 -0.057 -3.17
H(0) 7.147e-40
H2 3.574e-40 3.574e-40 -39.447 -39.447 0.000 28.55
O(0) 4.889e-14
O2 2.444e-14 2.445e-14 -13.612 -13.612 0.000 30.24
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 115 atm)
CH4(g) -117.74 -120.46 -2.73 CH4
CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417.
H2(g) -36.35 -39.45 -3.10 H2
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084.
O2(g) -10.65 -13.61 -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 = 15.072 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 341
Density (g/cm3) = 1.02219
Activity of water = 0.975
Ionic strength = 8.827e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 2.205e-10
Total CO2 (mol/kg) = 1.472e+00
Temperature (deg C) = 25.00
Pressure (atm) = 141.57
Electrical balance (eq) = -2.202e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 90
Total H = 1.108701e+02
Total O = 5.837528e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.827e-04 8.550e-04 -3.054 -3.068 -0.014 0.00
OH- 1.337e-11 1.293e-11 -10.874 -10.888 -0.015 -3.58
H2O 5.551e+01 9.750e-01 1.744 -0.011 0.000 17.96
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.632 -120.632 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- 8.827e-04 8.541e-04 -3.054 -3.068 -0.014 25.03
CO3-2 6.277e-11 5.503e-11 -10.202 -10.259 -0.057 -2.98
H(0) 6.313e-40
H2 3.156e-40 3.157e-40 -39.501 -39.501 0.000 28.54
O(0) 5.918e-14
O2 2.959e-14 2.960e-14 -13.529 -13.529 0.000 30.20
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 142 atm)
CH4(g) -117.93 -120.63 -2.70 CH4
CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359.
H2(g) -36.40 -39.50 -3.10 H2
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066.
O2(g) -10.55 -13.53 -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 = 16.300 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 351
Density (g/cm3) = 1.02408
Activity of water = 0.974
Ionic strength = 9.097e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 2.202e-10
Total CO2 (mol/kg) = 1.512e+00
Temperature (deg C) = 25.00
Pressure (atm) = 176.48
Electrical balance (eq) = -2.199e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
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+ 9.097e-04 8.808e-04 -3.041 -3.055 -0.014 0.00
OH- 1.337e-11 1.292e-11 -10.874 -10.889 -0.015 -3.46
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 -130.363 -130.362 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- 9.097e-04 8.799e-04 -3.041 -3.056 -0.014 25.13
CO3-2 6.538e-11 5.722e-11 -10.185 -10.242 -0.058 -2.75
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.949 -41.948 0.000 28.53
O(0) 4.317e-09
O2 2.159e-09 2.159e-09 -8.666 -8.666 0.000 30.15
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 176 atm)
CH4(g) -127.70 -130.36 -2.67 CH4
CO2(g) 1.58 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309.
H2(g) -38.85 -41.95 -3.10 H2
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052.
O2(g) -5.66 -8.67 -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 = 16.314 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 364
Density (g/cm3) = 1.02642
Activity of water = 0.973
Ionic strength = 9.435e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 2.201e-10
Total CO2 (mol/kg) = 1.559e+00
Temperature (deg C) = 25.00
Pressure (atm) = 221.42
Electrical balance (eq) = -2.198e-10
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+ 9.435e-04 9.131e-04 -3.025 -3.039 -0.014 0.00
OH- 1.339e-11 1.293e-11 -10.873 -10.888 -0.015 -3.32
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 -130.370 -130.370 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- 9.435e-04 9.121e-04 -3.025 -3.040 -0.015 25.26
CO3-2 6.885e-11 6.013e-11 -10.162 -10.221 -0.059 -2.45
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.969 -41.969 0.000 28.51
O(0) 4.318e-09
O2 2.159e-09 2.159e-09 -8.666 -8.666 0.000 30.09
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 221 atm)
CH4(g) -127.75 -130.37 -2.62 CH4
CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269.
H2(g) -38.87 -41.97 -3.10 H2
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041.
O2(g) -5.63 -8.67 -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 = 3.021 Charge balance
pe = 16.332 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 380
Density (g/cm3) = 1.02928
Activity of water = 0.973
Ionic strength = 9.854e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 2.200e-10
Total CO2 (mol/kg) = 1.611e+00
Temperature (deg C) = 25.00
Pressure (atm) = 278.60
Electrical balance (eq) = -2.196e-10
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+ 9.854e-04 9.532e-04 -3.006 -3.021 -0.014 0.00
OH- 1.344e-11 1.297e-11 -10.872 -10.887 -0.015 -3.13
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 -130.382 -130.382 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- 9.854e-04 9.521e-04 -3.006 -3.021 -0.015 25.43
CO3-2 7.346e-11 6.400e-11 -10.134 -10.194 -0.060 -2.08
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -41.996 -41.996 0.000 28.48
O(0) 4.318e-09
O2 2.159e-09 2.160e-09 -8.666 -8.666 0.000 30.02
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 279 atm)
CH4(g) -127.81 -130.38 -2.57 CH4
CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238.
H2(g) -38.89 -42.00 -3.10 H2
H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033.
O2(g) -5.60 -8.67 -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 9.417e-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 = 2.999 Charge balance
pe = 16.352 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 400
Density (g/cm3) = 1.03276
Activity of water = 0.972
Ionic strength = 1.038e-03
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 2.197e-10
Total CO2 (mol/kg) = 1.670e+00
Temperature (deg C) = 25.00
Pressure (atm) = 350.78
Electrical balance (eq) = -2.193e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.108183e+02
Total O = 5.874340e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.038e-03 1.003e-03 -2.984 -2.999 -0.015 0.00
OH- 1.353e-11 1.305e-11 -10.869 -10.884 -0.016 -2.91
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 -130.399 -130.399 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- 1.038e-03 1.002e-03 -2.984 -2.999 -0.015 25.62
CO3-2 7.961e-11 6.916e-11 -10.099 -10.160 -0.061 -1.63
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.029 -42.029 0.000 28.46
O(0) 4.319e-09
O2 2.159e-09 2.160e-09 -8.666 -8.666 0.000 29.93
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 351 atm)
CH4(g) -127.90 -130.40 -2.50 CH4
CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215.
H2(g) -38.93 -42.03 -3.10 H2
H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027.
O2(g) -5.55 -8.67 -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 = 2.973 Charge balance
pe = 16.376 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 425
Density (g/cm3) = 1.03693
Activity of water = 0.971
Ionic strength = 1.103e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 2.190e-10
Total CO2 (mol/kg) = 1.734e+00
Temperature (deg C) = 25.00
Pressure (atm) = 441.56
Electrical balance (eq) = -2.186e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.108078e+02
Total O = 5.886539e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.103e-03 1.065e-03 -2.958 -2.973 -0.015 0.00
OH- 1.367e-11 1.318e-11 -10.864 -10.880 -0.016 -2.64
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 -130.423 -130.423 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- 1.103e-03 1.064e-03 -2.958 -2.973 -0.016 25.86
CO3-2 8.791e-11 7.610e-11 -10.056 -10.119 -0.063 -1.09
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.071 -42.071 0.000 28.42
O(0) 4.319e-09
O2 2.160e-09 2.160e-09 -8.666 -8.666 0.000 29.83
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 442 atm)
CH4(g) -128.00 -130.42 -2.42 CH4
CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199.
H2(g) -38.97 -42.07 -3.10 H2
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023.
O2(g) -5.50 -8.67 -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 = 2.942 Charge balance
pe = 16.405 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 456
Density (g/cm3) = 1.04192
Activity of water = 0.969
Ionic strength = 1.184e-03
Mass of water (kg) = 9.981e-01
Total alkalinity (eq/kg) = 2.185e-10
Total CO2 (mol/kg) = 1.802e+00
Temperature (deg C) = 25.00
Pressure (atm) = 555.67
Electrical balance (eq) = -2.181e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.107991e+02
Total O = 5.899625e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.184e-03 1.143e-03 -2.927 -2.942 -0.016 0.00
OH- 1.389e-11 1.337e-11 -10.857 -10.874 -0.016 -2.33
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 -130.456 -130.456 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- 1.184e-03 1.141e-03 -2.927 -2.943 -0.016 26.15
CO3-2 9.929e-11 8.559e-11 -10.003 -10.068 -0.064 -0.45
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.123 -42.123 0.000 28.38
O(0) 4.319e-09
O2 2.160e-09 2.160e-09 -8.666 -8.665 0.000 29.70
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 556 atm)
CH4(g) -128.14 -130.46 -2.32 CH4
CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191.
H2(g) -39.02 -42.12 -3.10 H2
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019.
O2(g) -5.43 -8.67 -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 50.oC
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 = 6.631 Charge balance
pe = -0.943 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 0
Density (g/cm3) = 0.98799
Activity of water = 1.000
Ionic strength = 2.341e-07
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.208e-10
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) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
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- 2.342e-07 2.341e-07 -6.630 -6.631 -0.000 -3.72
H+ 2.340e-07 2.339e-07 -6.631 -6.631 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23
H(0) 4.726e-15
H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.683 -55.683 0.000 31.93
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 0 atm)
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998.
O2(g) -52.65 -55.68 -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 = 2.292 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 260
Density (g/cm3) = 0.99447
Activity of water = 0.995
Ionic strength = 4.122e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.204e-10
Total CO2 (mol/kg) = 3.114e-01
Temperature (deg C) = 50.00
Pressure (atm) = 17.01
Electrical balance (eq) = -2.204e-10
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+ 4.122e-04 4.026e-04 -3.385 -3.395 -0.010 0.00
OH- 1.405e-10 1.371e-10 -9.852 -9.863 -0.011 -3.64
H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.22
C(-4) 1.383e-25
CH4 1.383e-25 1.383e-25 -24.859 -24.859 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- 4.122e-04 4.024e-04 -3.385 -3.395 -0.010 25.24
CO3-2 7.492e-11 6.804e-11 -10.125 -10.167 -0.042 -2.97
H(0) 4.678e-15
H2 2.339e-15 2.339e-15 -14.631 -14.631 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.693 -55.693 0.000 31.89
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 17 atm)
CH4(g) -21.89 -24.86 -2.97 CH4
CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928.
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873.
O2(g) -52.65 -55.69 -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 = 2.388 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 348
Density (g/cm3) = 0.99943
Activity of water = 0.991
Ionic strength = 5.526e-04
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.206e-10
Total CO2 (mol/kg) = 5.516e-01
Temperature (deg C) = 50.00
Pressure (atm) = 32.76
Electrical balance (eq) = -2.206e-10
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+ 5.526e-04 5.379e-04 -3.258 -3.269 -0.012 0.00
OH- 1.065e-10 1.035e-10 -9.973 -9.985 -0.012 -3.58
H2O 5.551e+01 9.906e-01 1.744 -0.004 0.000 18.21
C(-4) 4.132e-25
CH4 4.132e-25 4.133e-25 -24.384 -24.384 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- 5.526e-04 5.375e-04 -3.258 -3.270 -0.012 25.29
CO3-2 7.728e-11 6.917e-11 -10.112 -10.160 -0.048 -2.83
H(0) 5.263e-15
H2 2.632e-15 2.632e-15 -14.580 -14.580 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.812 -55.812 0.000 31.85
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 33 atm)
CH4(g) -21.43 -24.38 -2.96 CH4
CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864.
H2(g) -11.44 -14.58 -3.14 H2
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762.
O2(g) -52.76 -55.81 -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 = 2.410 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 403
Density (g/cm3) = 1.00312
Activity of water = 0.988
Ionic strength = 6.390e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 2.205e-10
Total CO2 (mol/kg) = 7.297e-01
Temperature (deg C) = 50.00
Pressure (atm) = 46.91
Electrical balance (eq) = -2.205e-10
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+ 6.390e-04 6.209e-04 -3.194 -3.207 -0.013 0.00
OH- 9.320e-11 9.043e-11 -10.031 -10.044 -0.013 -3.53
H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.20
C(-4) 1.140e-24
CH4 1.140e-24 1.140e-24 -23.943 -23.943 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- 6.390e-04 6.203e-04 -3.194 -3.207 -0.013 25.34
CO3-2 7.905e-11 7.020e-11 -10.102 -10.154 -0.052 -2.71
H(0) 6.255e-15
H2 3.127e-15 3.128e-15 -14.505 -14.505 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.977 -55.977 0.000 31.82
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 47 atm)
CH4(g) -21.00 -23.94 -2.94 CH4
CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809.
H2(g) -11.37 -14.50 -3.14 H2
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665.
O2(g) -52.92 -55.98 -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 = 2.166 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 438
Density (g/cm3) = 1.00578
Activity of water = 0.985
Ionic strength = 6.957e-04
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 2.208e-10
Total CO2 (mol/kg) = 8.571e-01
Temperature (deg C) = 50.00
Pressure (atm) = 59.16
Electrical balance (eq) = -2.208e-10
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+ 6.957e-04 6.752e-04 -3.158 -3.171 -0.013 0.00
OH- 8.648e-11 8.380e-11 -10.063 -10.077 -0.014 -3.48
H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.19
C(-4) 2.310e-22
CH4 2.310e-22 2.310e-22 -21.636 -21.636 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- 6.957e-04 6.745e-04 -3.158 -3.171 -0.013 25.37
CO3-2 8.045e-11 7.110e-11 -10.094 -10.148 -0.054 -2.61
H(0) 2.246e-14
H2 1.123e-14 1.123e-14 -13.950 -13.950 0.000 28.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.100 -57.100 0.000 31.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 59 atm)
CH4(g) -18.70 -21.64 -2.93 CH4
CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763.
H2(g) -10.81 -13.95 -3.14 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583.
O2(g) -54.03 -57.10 -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 = 2.534 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 462
Density (g/cm3) = 1.00768
Activity of water = 0.984
Ionic strength = 7.336e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 2.207e-10
Total CO2 (mol/kg) = 9.459e-01
Temperature (deg C) = 50.00
Pressure (atm) = 69.46
Electrical balance (eq) = -2.207e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
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+ 7.336e-04 7.114e-04 -3.135 -3.148 -0.013 0.00
OH- 8.269e-11 8.007e-11 -10.083 -10.097 -0.014 -3.45
H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.18
C(-4) 4.295e-25
CH4 4.295e-25 4.296e-25 -24.367 -24.367 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- 7.336e-04 7.107e-04 -3.135 -3.148 -0.014 25.41
CO3-2 8.157e-11 7.186e-11 -10.088 -10.143 -0.055 -2.53
H(0) 4.514e-15
H2 2.257e-15 2.258e-15 -14.646 -14.646 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.716 -55.716 0.000 31.77
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 69 atm)
CH4(g) -21.44 -24.37 -2.92 CH4
CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724.
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513.
O2(g) -52.65 -55.72 -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 = 2.469 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 478
Density (g/cm3) = 1.00901
Activity of water = 0.983
Ionic strength = 7.592e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 2.207e-10
Total CO2 (mol/kg) = 1.007e+00
Temperature (deg C) = 50.00
Pressure (atm) = 77.92
Electrical balance (eq) = -2.207e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
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+ 7.592e-04 7.359e-04 -3.120 -3.133 -0.014 0.00
OH- 8.044e-11 7.785e-11 -10.095 -10.109 -0.014 -3.42
H2O 5.551e+01 9.829e-01 1.744 -0.008 0.000 18.17
C(-4) 1.965e-24
CH4 1.965e-24 1.965e-24 -23.707 -23.707 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- 7.592e-04 7.352e-04 -3.120 -3.134 -0.014 25.43
CO3-2 8.246e-11 7.250e-11 -10.084 -10.140 -0.056 -2.47
H(0) 6.459e-15
H2 3.229e-15 3.230e-15 -14.491 -14.491 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.036 -56.036 0.000 31.75
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 78 atm)
CH4(g) -20.79 -23.71 -2.92 CH4
CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693.
H2(g) -11.35 -14.49 -3.14 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455.
O2(g) -52.96 -56.04 -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 = 3.123 Charge balance
pe = 2.239 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 489
Density (g/cm3) = 1.00995
Activity of water = 0.982
Ionic strength = 7.768e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 2.208e-10
Total CO2 (mol/kg) = 1.049e+00
Temperature (deg C) = 50.00
Pressure (atm) = 84.81
Electrical balance (eq) = -2.207e-10
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+ 7.768e-04 7.526e-04 -3.110 -3.123 -0.014 0.00
OH- 7.906e-11 7.649e-11 -10.102 -10.116 -0.014 -3.39
H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.17
C(-4) 1.680e-22
CH4 1.680e-22 1.680e-22 -21.775 -21.775 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- 7.768e-04 7.519e-04 -3.110 -3.124 -0.014 25.45
CO3-2 8.316e-11 7.302e-11 -10.080 -10.137 -0.056 -2.41
H(0) 1.934e-14
H2 9.671e-15 9.673e-15 -14.015 -14.014 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.995 -56.995 0.000 31.74
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 85 atm)
CH4(g) -18.86 -21.77 -2.91 CH4
CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668.
H2(g) -10.88 -14.01 -3.14 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406.
O2(g) -53.91 -56.99 -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 = 2.198 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 496
Density (g/cm3) = 1.01063
Activity of water = 0.982
Ionic strength = 7.891e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 2.208e-10
Total CO2 (mol/kg) = 1.078e+00
Temperature (deg C) = 50.00
Pressure (atm) = 90.48
Electrical balance (eq) = -2.207e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 39
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+ 7.891e-04 7.645e-04 -3.103 -3.117 -0.014 0.00
OH- 7.817e-11 7.560e-11 -10.107 -10.121 -0.014 -3.37
H2O 5.551e+01 9.817e-01 1.744 -0.008 0.000 18.16
C(-4) 4.168e-22
CH4 4.168e-22 4.169e-22 -21.380 -21.380 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- 7.891e-04 7.637e-04 -3.103 -3.117 -0.014 25.47
CO3-2 8.373e-11 7.344e-11 -10.077 -10.134 -0.057 -2.37
H(0) 2.401e-14
H2 1.201e-14 1.201e-14 -13.921 -13.921 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.188 -57.188 0.000 31.72
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 90 atm)
CH4(g) -18.48 -21.38 -2.90 CH4
CO2(g) 1.70 0.03 -1.67 CO2 Pressure 90.1 atm, phi 0.648.
H2(g) -10.78 -13.92 -3.14 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365.
O2(g) -54.10 -57.19 -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 = 2.131 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 502
Density (g/cm3) = 1.01115
Activity of water = 0.981
Ionic strength = 7.983e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 2.208e-10
Total CO2 (mol/kg) = 1.100e+00
Temperature (deg C) = 50.00
Pressure (atm) = 95.31
Electrical balance (eq) = -2.206e-10
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+ 7.983e-04 7.733e-04 -3.098 -3.112 -0.014 0.00
OH- 7.756e-11 7.501e-11 -10.110 -10.125 -0.015 -3.36
H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.16
C(-4) 1.584e-21
CH4 1.584e-21 1.585e-21 -20.800 -20.800 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- 7.983e-04 7.725e-04 -3.098 -3.112 -0.014 25.49
CO3-2 8.420e-11 7.381e-11 -10.075 -10.132 -0.057 -2.33
H(0) 3.324e-14
H2 1.662e-14 1.662e-14 -13.779 -13.779 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.475 -57.475 0.000 31.71
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 95 atm)
CH4(g) -17.90 -20.80 -2.90 CH4
CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630.
H2(g) -10.64 -13.78 -3.14 H2
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328.
O2(g) -54.39 -57.48 -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 = 2.087 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 507
Density (g/cm3) = 1.01158
Activity of water = 0.981
Ionic strength = 8.058e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 2.207e-10
Total CO2 (mol/kg) = 1.117e+00
Temperature (deg C) = 50.00
Pressure (atm) = 99.73
Electrical balance (eq) = -2.206e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 39
Total H = 1.109355e+02
Total O = 5.769921e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.058e-04 7.804e-04 -3.094 -3.108 -0.014 0.00
OH- 7.711e-11 7.456e-11 -10.113 -10.127 -0.015 -3.34
H2O 5.551e+01 9.810e-01 1.744 -0.008 0.000 18.16
C(-4) 3.880e-21
CH4 3.880e-21 3.881e-21 -20.411 -20.411 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- 8.058e-04 7.796e-04 -3.094 -3.108 -0.014 25.50
CO3-2 8.463e-11 7.415e-11 -10.072 -10.130 -0.057 -2.30
H(0) 4.129e-14
H2 2.065e-14 2.065e-14 -13.685 -13.685 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.668 -57.667 0.000 31.70
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 100 atm)
CH4(g) -17.52 -20.41 -2.90 CH4
CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614.
H2(g) -10.55 -13.69 -3.14 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296.
O2(g) -54.58 -57.67 -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 = 2.113 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 511
Density (g/cm3) = 1.01198
Activity of water = 0.981
Ionic strength = 8.125e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 2.210e-10
Total CO2 (mol/kg) = 1.131e+00
Temperature (deg C) = 50.00
Pressure (atm) = 104.19
Electrical balance (eq) = -2.208e-10
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+ 8.125e-04 7.868e-04 -3.090 -3.104 -0.014 0.00
OH- 7.674e-11 7.420e-11 -10.115 -10.130 -0.015 -3.32
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15
C(-4) 2.563e-21
CH4 2.563e-21 2.564e-21 -20.591 -20.591 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- 8.125e-04 7.860e-04 -3.090 -3.105 -0.014 25.51
CO3-2 8.507e-11 7.449e-11 -10.070 -10.128 -0.058 -2.27
H(0) 3.699e-14
H2 1.849e-14 1.850e-14 -13.733 -13.733 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.576 -57.576 0.000 31.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 104 atm)
CH4(g) -17.70 -20.59 -2.89 CH4
CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599.
H2(g) -10.60 -13.73 -3.14 H2
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268.
O2(g) -54.48 -57.58 -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 = 2.120 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 515
Density (g/cm3) = 1.01238
Activity of water = 0.981
Ionic strength = 8.193e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 2.212e-10
Total CO2 (mol/kg) = 1.146e+00
Temperature (deg C) = 50.00
Pressure (atm) = 109.15
Electrical balance (eq) = -2.210e-10
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+ 8.193e-04 7.933e-04 -3.087 -3.101 -0.014 0.00
OH- 7.641e-11 7.386e-11 -10.117 -10.132 -0.015 -3.31
H2O 5.551e+01 9.805e-01 1.744 -0.009 0.000 18.15
C(-4) 2.420e-21
CH4 2.420e-21 2.420e-21 -20.616 -20.616 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- 8.193e-04 7.924e-04 -3.087 -3.101 -0.014 25.53
CO3-2 8.554e-11 7.487e-11 -10.068 -10.126 -0.058 -2.23
H(0) 3.621e-14
H2 1.811e-14 1.811e-14 -13.742 -13.742 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.562 -57.562 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 109 atm)
CH4(g) -17.73 -20.62 -2.89 CH4
CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582.
H2(g) -10.61 -13.74 -3.14 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241.
O2(g) -54.47 -57.56 -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 = 2.017 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 520
Density (g/cm3) = 1.01284
Activity of water = 0.980
Ionic strength = 8.267e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 2.213e-10
Total CO2 (mol/kg) = 1.162e+00
Temperature (deg C) = 50.00
Pressure (atm) = 115.11
Electrical balance (eq) = -2.210e-10
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+ 8.267e-04 8.003e-04 -3.083 -3.097 -0.014 0.00
OH- 7.608e-11 7.354e-11 -10.119 -10.133 -0.015 -3.29
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.14
C(-4) 1.762e-20
CH4 1.762e-20 1.763e-20 -19.754 -19.754 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- 8.267e-04 7.995e-04 -3.083 -3.097 -0.015 25.55
CO3-2 8.611e-11 7.533e-11 -10.065 -10.123 -0.058 -2.19
H(0) 5.904e-14
H2 2.952e-14 2.952e-14 -13.530 -13.530 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.992 -57.992 0.000 31.67
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 115 atm)
CH4(g) -16.87 -19.75 -2.88 CH4
CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563.
H2(g) -10.39 -13.53 -3.14 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216.
O2(g) -54.89 -57.99 -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 = 3.092 Charge balance
pe = 2.114 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 525
Density (g/cm3) = 1.01337
Activity of water = 0.980
Ionic strength = 8.352e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 2.212e-10
Total CO2 (mol/kg) = 1.180e+00
Temperature (deg C) = 50.00
Pressure (atm) = 122.59
Electrical balance (eq) = -2.209e-10
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+ 8.352e-04 8.085e-04 -3.078 -3.092 -0.014 0.00
OH- 7.575e-11 7.320e-11 -10.121 -10.135 -0.015 -3.26
H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.14
C(-4) 3.222e-21
CH4 3.222e-21 3.223e-21 -20.492 -20.492 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- 8.352e-04 8.076e-04 -3.078 -3.093 -0.015 25.57
CO3-2 8.683e-11 7.591e-11 -10.061 -10.120 -0.058 -2.13
H(0) 3.825e-14
H2 1.913e-14 1.913e-14 -13.718 -13.718 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.622 -57.622 0.000 31.65
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 123 atm)
CH4(g) -17.62 -20.49 -2.88 CH4
CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541.
H2(g) -10.58 -13.72 -3.14 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192.
O2(g) -54.52 -57.62 -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 = 2.090 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 532
Density (g/cm3) = 1.01401
Activity of water = 0.980
Ionic strength = 8.454e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 2.212e-10
Total CO2 (mol/kg) = 1.200e+00
Temperature (deg C) = 50.00
Pressure (atm) = 132.19
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
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+ 8.454e-04 8.182e-04 -3.073 -3.087 -0.014 0.00
OH- 7.540e-11 7.286e-11 -10.123 -10.138 -0.015 -3.23
H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.13
C(-4) 5.480e-21
CH4 5.480e-21 5.481e-21 -20.261 -20.261 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- 8.454e-04 8.173e-04 -3.073 -3.088 -0.015 25.60
CO3-2 8.775e-11 7.666e-11 -10.057 -10.115 -0.059 -2.06
H(0) 4.320e-14
H2 2.160e-14 2.161e-14 -13.666 -13.665 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.736 -57.736 0.000 31.63
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 132 atm)
CH4(g) -17.39 -20.26 -2.87 CH4
CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516.
H2(g) -10.53 -13.67 -3.14 H2
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170.
O2(g) -54.63 -57.74 -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 = 2.007 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 539
Density (g/cm3) = 1.01478
Activity of water = 0.979
Ionic strength = 8.577e-04
Mass of water (kg) = 9.983e-01
Total alkalinity (eq/kg) = 2.215e-10
Total CO2 (mol/kg) = 1.224e+00
Temperature (deg C) = 50.00
Pressure (atm) = 144.55
Electrical balance (eq) = -2.211e-10
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+ 8.577e-04 8.299e-04 -3.067 -3.081 -0.014 0.00
OH- 7.505e-11 7.250e-11 -10.125 -10.140 -0.015 -3.19
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.12
C(-4) 2.858e-20
CH4 2.858e-20 2.859e-20 -19.544 -19.544 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- 8.577e-04 8.290e-04 -3.067 -3.081 -0.015 25.63
CO3-2 8.893e-11 7.763e-11 -10.051 -10.110 -0.059 -1.97
H(0) 6.441e-14
H2 3.220e-14 3.221e-14 -13.492 -13.492 0.000 28.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.094 -58.094 0.000 31.61
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 145 atm)
CH4(g) -16.69 -19.54 -2.86 CH4
CO2(g) 1.74 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488.
H2(g) -10.36 -13.49 -3.14 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148.
O2(g) -54.98 -58.09 -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 = 1.989 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 548
Density (g/cm3) = 1.01572
Activity of water = 0.979
Ionic strength = 8.725e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 2.284e-10
Total CO2 (mol/kg) = 1.251e+00
Temperature (deg C) = 50.00
Pressure (atm) = 160.38
Electrical balance (eq) = -2.280e-10
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+ 8.725e-04 8.440e-04 -3.059 -3.074 -0.014 0.00
OH- 7.469e-11 7.213e-11 -10.127 -10.142 -0.015 -3.14
H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.11
C(-4) 4.559e-20
CH4 4.559e-20 4.560e-20 -19.341 -19.341 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- 8.725e-04 8.431e-04 -3.059 -3.074 -0.015 25.68
CO3-2 9.046e-11 7.888e-11 -10.044 -10.103 -0.059 -1.86
H(0) 7.117e-14
H2 3.559e-14 3.559e-14 -13.449 -13.449 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.194 -58.194 0.000 31.58
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 160 atm)
CH4(g) -16.50 -19.34 -2.84 CH4
CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457.
H2(g) -10.31 -13.45 -3.14 H2
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129.
O2(g) -55.07 -58.19 -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 = 2.068 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 560
Density (g/cm3) = 1.01686
Activity of water = 0.978
Ionic strength = 8.903e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 2.289e-10
Total CO2 (mol/kg) = 1.283e+00
Temperature (deg C) = 50.00
Pressure (atm) = 180.54
Electrical balance (eq) = -2.284e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 70
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+ 8.903e-04 8.610e-04 -3.050 -3.065 -0.015 0.00
OH- 7.435e-11 7.178e-11 -10.129 -10.144 -0.015 -3.07
H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.09
C(-4) 1.228e-20
CH4 1.228e-20 1.229e-20 -19.911 -19.911 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- 8.903e-04 8.601e-04 -3.050 -3.065 -0.015 25.74
CO3-2 9.243e-11 8.050e-11 -10.034 -10.094 -0.060 -1.71
H(0) 5.023e-14
H2 2.512e-14 2.512e-14 -13.600 -13.600 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.909 -57.909 0.000 31.53
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 181 atm)
CH4(g) -17.09 -19.91 -2.82 CH4
CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426.
H2(g) -10.46 -13.60 -3.14 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111.
O2(g) -54.77 -57.91 -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 = 2.010 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 573
Density (g/cm3) = 1.01821
Activity of water = 0.978
Ionic strength = 9.117e-04
Mass of water (kg) = 9.977e-01
Total alkalinity (eq/kg) = 2.292e-10
Total CO2 (mol/kg) = 1.319e+00
Temperature (deg C) = 50.00
Pressure (atm) = 205.97
Electrical balance (eq) = -2.287e-10
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+ 9.117e-04 8.815e-04 -3.040 -3.055 -0.015 0.00
OH- 7.404e-11 7.145e-11 -10.131 -10.146 -0.015 -2.99
H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.07
C(-4) 4.319e-20
CH4 4.319e-20 4.320e-20 -19.365 -19.364 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- 9.117e-04 8.805e-04 -3.040 -3.055 -0.015 25.81
CO3-2 9.494e-11 8.258e-11 -10.023 -10.083 -0.061 -1.53
H(0) 6.708e-14
H2 3.354e-14 3.355e-14 -13.474 -13.474 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.183 -58.183 0.000 31.48
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 206 atm)
CH4(g) -16.56 -19.36 -2.80 CH4
CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395.
H2(g) -10.34 -13.47 -3.14 H2
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095.
O2(g) -55.03 -58.18 -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 = 1.982 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 589
Density (g/cm3) = 1.01982
Activity of water = 0.977
Ionic strength = 9.375e-04
Mass of water (kg) = 9.975e-01
Total alkalinity (eq/kg) = 2.294e-10
Total CO2 (mol/kg) = 1.360e+00
Temperature (deg C) = 50.00
Pressure (atm) = 237.81
Electrical balance (eq) = -2.289e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 88
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+ 9.375e-04 9.060e-04 -3.028 -3.043 -0.015 0.00
OH- 7.377e-11 7.117e-11 -10.132 -10.148 -0.016 -2.89
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05
C(-4) 8.896e-20
CH4 8.896e-20 8.898e-20 -19.051 -19.051 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- 9.375e-04 9.050e-04 -3.028 -3.043 -0.015 25.90
CO3-2 9.815e-11 8.524e-11 -10.008 -10.069 -0.061 -1.31
H(0) 7.794e-14
H2 3.897e-14 3.898e-14 -13.409 -13.409 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.341 -58.341 0.000 31.42
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 238 atm)
CH4(g) -16.28 -19.05 -2.77 CH4
CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365.
H2(g) -10.27 -13.41 -3.14 H2
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081.
O2(g) -55.17 -58.34 -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 = 1.900 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 608
Density (g/cm3) = 1.02170
Activity of water = 0.976
Ionic strength = 9.683e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 2.301e-10
Total CO2 (mol/kg) = 1.407e+00
Temperature (deg C) = 50.00
Pressure (atm) = 277.42
Electrical balance (eq) = -2.295e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 121
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+ 9.683e-04 9.355e-04 -3.014 -3.029 -0.015 0.00
OH- 7.358e-11 7.095e-11 -10.133 -10.149 -0.016 -2.76
H2O 5.551e+01 9.761e-01 1.744 -0.011 0.000 18.02
C(-4) 5.035e-19
CH4 5.035e-19 5.036e-19 -18.298 -18.298 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- 9.683e-04 9.343e-04 -3.014 -3.029 -0.016 26.01
CO3-2 1.022e-10 8.862e-11 -9.990 -10.052 -0.062 -1.05
H(0) 1.159e-13
H2 5.793e-14 5.795e-14 -13.237 -13.237 0.000 28.47
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.720 -58.720 0.000 31.34
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 277 atm)
CH4(g) -15.56 -18.30 -2.74 CH4
CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338.
H2(g) -10.10 -13.24 -3.14 H2
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069.
O2(g) -55.53 -58.72 -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 = 14.493 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 631
Density (g/cm3) = 1.02390
Activity of water = 0.975
Ionic strength = 1.005e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 2.303e-10
Total CO2 (mol/kg) = 1.457e+00
Temperature (deg C) = 50.00
Pressure (atm) = 326.43
Electrical balance (eq) = -2.297e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 55
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+ 1.005e-03 9.708e-04 -2.998 -3.013 -0.015 0.00
OH- 7.349e-11 7.082e-11 -10.134 -10.150 -0.016 -2.62
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 -118.929 -118.928 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- 1.005e-03 9.696e-04 -2.998 -3.013 -0.016 26.14
CO3-2 1.075e-10 9.294e-11 -9.969 -10.032 -0.063 -0.72
H(0) 7.709e-39
H2 3.855e-39 3.855e-39 -38.414 -38.414 0.000 28.45
O(0) 7.813e-09
O2 3.906e-09 3.907e-09 -8.408 -8.408 0.000 31.25
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 326 atm)
CH4(g) -116.23 -118.93 -2.70 CH4
CO2(g) 1.76 0.16 -1.60 CO2 Pressure 323.9 atm, phi 0.315.
H2(g) -35.28 -38.41 -3.14 H2
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059.
O2(g) -5.19 -8.41 -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 = 14.511 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 659
Density (g/cm3) = 1.02643
Activity of water = 0.974
Ionic strength = 1.050e-03
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 2.303e-10
Total CO2 (mol/kg) = 1.512e+00
Temperature (deg C) = 50.00
Pressure (atm) = 386.88
Electrical balance (eq) = -2.296e-10
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+ 1.050e-03 1.013e-03 -2.979 -2.994 -0.015 0.00
OH- 7.353e-11 7.082e-11 -10.134 -10.150 -0.016 -2.44
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 -118.940 -118.940 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- 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 26.30
CO3-2 1.142e-10 9.848e-11 -9.942 -10.007 -0.064 -0.34
H(0) 7.260e-39
H2 3.630e-39 3.631e-39 -38.440 -38.440 0.000 28.42
O(0) 7.814e-09
O2 3.907e-09 3.908e-09 -8.408 -8.408 0.000 31.14
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 387 atm)
CH4(g) -116.29 -118.94 -2.65 CH4
CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296.
H2(g) -35.30 -38.44 -3.14 H2
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051.
O2(g) -5.15 -8.41 -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 = 2.973 Charge balance
pe = 14.531 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 693
Density (g/cm3) = 1.02933
Activity of water = 0.973
Ionic strength = 1.104e-03
Mass of water (kg) = 9.968e-01
Total alkalinity (eq/kg) = 2.302e-10
Total CO2 (mol/kg) = 1.570e+00
Temperature (deg C) = 50.00
Pressure (atm) = 461.38
Electrical balance (eq) = -2.294e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
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+ 1.104e-03 1.065e-03 -2.957 -2.973 -0.016 0.00
OH- 7.376e-11 7.097e-11 -10.132 -10.149 -0.017 -2.23
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 -118.956 -118.956 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- 1.104e-03 1.063e-03 -2.957 -2.973 -0.016 26.48
CO3-2 1.228e-10 1.056e-10 -9.911 -9.976 -0.065 0.12
H(0) 6.744e-39
H2 3.372e-39 3.373e-39 -38.472 -38.472 0.000 28.40
O(0) 7.816e-09
O2 3.908e-09 3.909e-09 -8.408 -8.408 0.000 31.01
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 461 atm)
CH4(g) -116.37 -118.96 -2.58 CH4
CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282.
H2(g) -35.34 -38.47 -3.14 H2
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044.
O2(g) -5.11 -8.41 -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 = 2.948 Charge balance
pe = 14.554 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 734
Density (g/cm3) = 1.03265
Activity of water = 0.972
Ionic strength = 1.170e-03
Mass of water (kg) = 9.966e-01
Total alkalinity (eq/kg) = 2.298e-10
Total CO2 (mol/kg) = 1.628e+00
Temperature (deg C) = 50.00
Pressure (atm) = 553.39
Electrical balance (eq) = -2.291e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
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+ 1.170e-03 1.127e-03 -2.932 -2.948 -0.016 0.00
OH- 7.420e-11 7.134e-11 -10.130 -10.147 -0.017 -1.98
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 -118.978 -118.978 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- 1.170e-03 1.126e-03 -2.932 -2.949 -0.017 26.70
CO3-2 1.341e-10 1.150e-10 -9.872 -9.939 -0.067 0.66
H(0) 6.161e-39
H2 3.080e-39 3.081e-39 -38.511 -38.511 0.000 28.36
O(0) 7.817e-09
O2 3.908e-09 3.910e-09 -8.408 -8.408 0.000 30.86
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 553 atm)
CH4(g) -116.47 -118.98 -2.51 CH4
CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274.
H2(g) -35.37 -38.51 -3.14 H2
H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039.
O2(g) -5.06 -8.41 -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 = 2.919 Charge balance
pe = 14.581 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 784
Density (g/cm3) = 1.03642
Activity of water = 0.971
Ionic strength = 1.251e-03
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 2.296e-10
Total CO2 (mol/kg) = 1.682e+00
Temperature (deg C) = 50.00
Pressure (atm) = 667.73
Electrical balance (eq) = -2.288e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.106236e+02
Total O = 5.866377e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.251e-03 1.204e-03 -2.903 -2.919 -0.017 0.00
OH- 7.494e-11 7.198e-11 -10.125 -10.143 -0.018 -1.68
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 -119.008 -119.008 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- 1.251e-03 1.202e-03 -2.903 -2.920 -0.017 26.97
CO3-2 1.493e-10 1.274e-10 -9.826 -9.895 -0.069 1.30
H(0) 5.509e-39
H2 2.754e-39 2.755e-39 -38.560 -38.560 0.000 28.33
O(0) 7.818e-09
O2 3.909e-09 3.910e-09 -8.408 -8.408 0.000 30.68
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 668 atm)
CH4(g) -116.59 -119.01 -2.42 CH4
CO2(g) 1.74 0.23 -1.52 CO2 Pressure 662.4 atm, phi 0.272.
H2(g) -35.42 -38.56 -3.14 H2
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035.
O2(g) -4.99 -8.41 -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 = 2.886 Charge balance
pe = 14.612 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 848
Density (g/cm3) = 1.04075
Activity of water = 0.971
Ionic strength = 1.353e-03
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 2.292e-10
Total CO2 (mol/kg) = 1.725e+00
Temperature (deg C) = 50.00
Pressure (atm) = 811.50
Electrical balance (eq) = -2.284e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.106136e+02
Total O = 5.874502e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.353e-03 1.301e-03 -2.869 -2.886 -0.017 0.00
OH- 7.608e-11 7.297e-11 -10.119 -10.137 -0.018 -1.34
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 -119.048 -119.048 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- 1.353e-03 1.299e-03 -2.869 -2.886 -0.018 27.27
CO3-2 1.701e-10 1.445e-10 -9.769 -9.840 -0.071 2.04
H(0) 4.790e-39
H2 2.395e-39 2.396e-39 -38.621 -38.621 0.000 28.29
O(0) 7.819e-09
O2 3.909e-09 3.911e-09 -8.408 -8.408 0.000 30.48
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 811 atm)
CH4(g) -116.74 -119.05 -2.31 CH4
CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278.
H2(g) -35.48 -38.62 -3.14 H2
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032.
O2(g) -4.91 -8.41 -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 75.oC
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 = -0.699 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 0
Density (g/cm3) = 0.97481
Activity of water = 1.000
Ionic strength = 4.532e-07
Mass of water (kg) = 9.998e-01
Total alkalinity (eq/kg) = 2.209e-10
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) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 21
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- 4.533e-07 4.529e-07 -6.344 -6.344 -0.000 -4.48
H+ 4.531e-07 4.527e-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) 4.726e-15
H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.308 -49.308 0.000 32.99
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 0 atm)
H2(g) -11.49 -14.63 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996.
O2(g) -46.21 -49.31 -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 = 2.171 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 327
Density (g/cm3) = 0.98108
Activity of water = 0.996
Ionic strength = 3.574e-04
Mass of water (kg) = 9.997e-01
Total alkalinity (eq/kg) = 2.203e-10
Total CO2 (mol/kg) = 2.544e-01
Temperature (deg C) = 75.00
Pressure (atm) = 20.22
Electrical balance (eq) = -2.203e-10
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+ 3.574e-04 3.492e-04 -3.447 -3.457 -0.010 0.00
OH- 6.080e-10 5.936e-10 -9.216 -9.227 -0.010 -4.37
H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.46
C(-4) 3.715e-28
CH4 3.715e-28 3.715e-28 -27.430 -27.430 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- 3.574e-04 3.490e-04 -3.447 -3.457 -0.010 24.57
CO3-2 8.398e-11 7.637e-11 -10.076 -10.117 -0.041 -4.25
H(0) 5.030e-15
H2 2.515e-15 2.515e-15 -14.599 -14.599 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.382 -49.382 0.000 32.93
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 20 atm)
CH4(g) -24.39 -27.43 -3.04 CH4
CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933.
H2(g) -11.47 -14.60 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875.
O2(g) -46.27 -49.38 -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 = 1.934 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 438
Density (g/cm3) = 0.98595
Activity of water = 0.992
Ionic strength = 4.805e-04
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 2.206e-10
Total CO2 (mol/kg) = 4.529e-01
Temperature (deg C) = 75.00
Pressure (atm) = 38.63
Electrical balance (eq) = -2.205e-10
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+ 4.805e-04 4.678e-04 -3.318 -3.330 -0.012 0.00
OH- 4.607e-10 4.481e-10 -9.337 -9.349 -0.012 -4.29
H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45
C(-4) 5.240e-25
CH4 5.240e-25 5.241e-25 -24.281 -24.281 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- 4.805e-04 4.675e-04 -3.318 -3.330 -0.012 24.65
CO3-2 8.677e-11 7.778e-11 -10.062 -10.109 -0.047 -4.07
H(0) 2.635e-14
H2 1.317e-14 1.318e-14 -13.880 -13.880 0.000 28.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.838 -50.838 0.000 32.88
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 39 atm)
CH4(g) -21.26 -24.28 -3.02 CH4
CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875.
H2(g) -10.75 -13.88 -3.13 H2
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770.
O2(g) -47.72 -50.84 -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 = 3.265 Charge balance
pe = 2.499 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 509
Density (g/cm3) = 0.98968
Activity of water = 0.990
Ionic strength = 5.585e-04
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 2.204e-10
Total CO2 (mol/kg) = 6.049e-01
Temperature (deg C) = 75.00
Pressure (atm) = 55.37
Electrical balance (eq) = -2.203e-10
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+ 5.585e-04 5.428e-04 -3.253 -3.265 -0.012 0.00
OH- 4.021e-10 3.903e-10 -9.396 -9.409 -0.013 -4.23
H2O 5.551e+01 9.897e-01 1.744 -0.004 0.000 18.43
C(-4) 6.876e-29
CH4 6.876e-29 6.877e-29 -28.163 -28.163 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- 5.585e-04 5.424e-04 -3.253 -3.266 -0.013 24.71
CO3-2 8.893e-11 7.908e-11 -10.051 -10.102 -0.051 -3.91
H(0) 2.593e-15
H2 1.297e-15 1.297e-15 -14.887 -14.887 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -48.840 -48.840 0.000 32.83
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 55 atm)
CH4(g) -25.16 -28.16 -3.01 CH4
CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825.
H2(g) -11.75 -14.89 -3.13 H2
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679.
O2(g) -45.71 -48.84 -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 = 2.232 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 558
Density (g/cm3) = 0.99253
Activity of water = 0.988
Ionic strength = 6.124e-04
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 2.208e-10
Total CO2 (mol/kg) = 7.202e-01
Temperature (deg C) = 75.00
Pressure (atm) = 70.36
Electrical balance (eq) = -2.207e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
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+ 6.124e-04 5.944e-04 -3.213 -3.226 -0.013 0.00
OH- 3.712e-10 3.599e-10 -9.430 -9.444 -0.014 -4.16
H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.42
C(-4) 2.253e-26
CH4 2.253e-26 2.253e-26 -25.647 -25.647 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- 6.124e-04 5.939e-04 -3.213 -3.226 -0.013 24.76
CO3-2 9.072e-11 8.025e-11 -10.042 -10.096 -0.053 -3.78
H(0) 1.046e-14
H2 5.228e-15 5.229e-15 -14.282 -14.282 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.065 -50.065 0.000 32.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 70 atm)
CH4(g) -22.65 -25.65 -2.99 CH4
CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782.
H2(g) -11.15 -14.28 -3.13 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600.
O2(g) -46.93 -50.06 -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 = 2.201 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 593
Density (g/cm3) = 0.99472
Activity of water = 0.986
Ionic strength = 6.513e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 2.207e-10
Total CO2 (mol/kg) = 8.075e-01
Temperature (deg C) = 75.00
Pressure (atm) = 83.71
Electrical balance (eq) = -2.206e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
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+ 6.513e-04 6.317e-04 -3.186 -3.200 -0.013 0.00
OH- 3.528e-10 3.417e-10 -9.452 -9.466 -0.014 -4.11
H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41
C(-4) 7.178e-26
CH4 7.178e-26 7.179e-26 -25.144 -25.144 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- 6.513e-04 6.311e-04 -3.186 -3.200 -0.014 24.81
CO3-2 9.224e-11 8.131e-11 -10.035 -10.090 -0.055 -3.66
H(0) 1.346e-14
H2 6.728e-15 6.729e-15 -14.172 -14.172 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.296 -50.296 0.000 32.75
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 84 atm)
CH4(g) -22.16 -25.14 -2.98 CH4
CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745.
H2(g) -11.04 -14.17 -3.13 H2
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533.
O2(g) -47.15 -50.30 -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 = 11.156 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 619
Density (g/cm3) = 0.99642
Activity of water = 0.985
Ionic strength = 6.804e-04
Mass of water (kg) = 9.992e-01
Total alkalinity (eq/kg) = 2.208e-10
Total CO2 (mol/kg) = 8.744e-01
Temperature (deg C) = 75.00
Pressure (atm) = 95.64
Electrical balance (eq) = -2.206e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
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+ 6.804e-04 6.594e-04 -3.167 -3.181 -0.014 0.00
OH- 3.409e-10 3.299e-10 -9.467 -9.482 -0.014 -4.06
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 -96.604 -96.604 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- 6.804e-04 6.588e-04 -3.167 -3.181 -0.014 24.85
CO3-2 9.356e-11 8.226e-11 -10.029 -10.085 -0.056 -3.55
H(0) 1.786e-32
H2 8.931e-33 8.932e-33 -32.049 -32.049 0.000 28.53
O(0) 5.605e-15
O2 2.803e-15 2.803e-15 -14.552 -14.552 0.000 32.72
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 96 atm)
CH4(g) -93.63 -96.60 -2.97 CH4
CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714.
H2(g) -28.92 -32.05 -3.13 H2
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476.
O2(g) -11.40 -14.55 -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 = 3.167 Charge balance
pe = 11.280 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 639
Density (g/cm3) = 0.99779
Activity of water = 0.984
Ionic strength = 7.029e-04
Mass of water (kg) = 9.990e-01
Total alkalinity (eq/kg) = 2.210e-10
Total CO2 (mol/kg) = 9.268e-01
Temperature (deg C) = 75.00
Pressure (atm) = 106.45
Electrical balance (eq) = -2.208e-10
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+ 7.029e-04 6.810e-04 -3.153 -3.167 -0.014 0.00
OH- 3.328e-10 3.219e-10 -9.478 -9.492 -0.014 -4.02
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 -97.471 -97.471 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- 7.029e-04 6.803e-04 -3.153 -3.167 -0.014 24.89
CO3-2 9.473e-11 8.313e-11 -10.023 -10.080 -0.057 -3.46
H(0) 1.061e-32
H2 5.304e-33 5.305e-33 -32.275 -32.275 0.000 28.53
O(0) 1.555e-14
O2 7.775e-15 7.777e-15 -14.109 -14.109 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 106 atm)
CH4(g) -94.51 -97.47 -2.96 CH4
CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686.
H2(g) -29.14 -32.28 -3.13 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426.
O2(g) -10.95 -14.11 -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 = 3.156 Charge balance
pe = 11.279 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 656
Density (g/cm3) = 0.99892
Activity of water = 0.984
Ionic strength = 7.212e-04
Mass of water (kg) = 9.988e-01
Total alkalinity (eq/kg) = 2.210e-10
Total CO2 (mol/kg) = 9.692e-01
Temperature (deg C) = 75.00
Pressure (atm) = 116.50
Electrical balance (eq) = -2.208e-10
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+ 7.212e-04 6.984e-04 -3.142 -3.156 -0.014 0.00
OH- 3.268e-10 3.160e-10 -9.486 -9.500 -0.015 -3.98
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 -97.357 -97.357 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- 7.212e-04 6.977e-04 -3.142 -3.156 -0.014 24.92
CO3-2 9.581e-11 8.394e-11 -10.019 -10.076 -0.057 -3.37
H(0) 1.113e-32
H2 5.564e-33 5.565e-33 -32.255 -32.255 0.000 28.52
O(0) 1.385e-14
O2 6.924e-15 6.925e-15 -14.160 -14.160 0.000 32.67
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 117 atm)
CH4(g) -94.41 -97.36 -2.95 CH4
CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662.
H2(g) -29.12 -32.25 -3.13 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382.
O2(g) -11.00 -14.16 -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 = 3.147 Charge balance
pe = 11.342 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 670
Density (g/cm3) = 0.99991
Activity of water = 0.983
Ionic strength = 7.367e-04
Mass of water (kg) = 9.986e-01
Total alkalinity (eq/kg) = 2.210e-10
Total CO2 (mol/kg) = 1.005e+00
Temperature (deg C) = 75.00
Pressure (atm) = 126.18
Electrical balance (eq) = -2.207e-10
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+ 7.367e-04 7.133e-04 -3.133 -3.147 -0.014 0.00
OH- 3.223e-10 3.116e-10 -9.492 -9.506 -0.015 -3.95
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 -97.783 -97.783 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- 7.367e-04 7.126e-04 -3.133 -3.147 -0.014 24.96
CO3-2 9.683e-11 8.473e-11 -10.014 -10.072 -0.058 -3.29
H(0) 8.576e-33
H2 4.288e-33 4.289e-33 -32.368 -32.368 0.000 28.52
O(0) 2.288e-14
O2 1.144e-14 1.144e-14 -13.942 -13.942 0.000 32.64
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 126 atm)
CH4(g) -94.84 -97.78 -2.94 CH4
CO2(g) 1.82 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639.
H2(g) -29.23 -32.37 -3.13 H2
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344.
O2(g) -10.77 -13.94 -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 = 3.139 Charge balance
pe = 11.363 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 683
Density (g/cm3) = 1.00081
Activity of water = 0.982
Ionic strength = 7.508e-04
Mass of water (kg) = 9.984e-01
Total alkalinity (eq/kg) = 2.210e-10
Total CO2 (mol/kg) = 1.037e+00
Temperature (deg C) = 75.00
Pressure (atm) = 135.92
Electrical balance (eq) = -2.206e-10
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+ 7.508e-04 7.267e-04 -3.125 -3.139 -0.014 0.00
OH- 3.186e-10 3.079e-10 -9.497 -9.512 -0.015 -3.91
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -97.878 -97.878 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- 7.508e-04 7.259e-04 -3.125 -3.139 -0.015 24.99
CO3-2 9.785e-11 8.553e-11 -10.009 -10.068 -0.058 -3.20
H(0) 8.005e-33
H2 4.002e-33 4.003e-33 -32.398 -32.398 0.000 28.51
O(0) 2.576e-14
O2 1.288e-14 1.288e-14 -13.890 -13.890 0.000 32.62
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 136 atm)
CH4(g) -94.94 -97.88 -2.93 CH4
CO2(g) 1.83 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618.
H2(g) -29.26 -32.40 -3.13 H2
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309.
O2(g) -10.72 -13.89 -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 = 3.131 Charge balance
pe = 11.349 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 695
Density (g/cm3) = 1.00168
Activity of water = 0.982
Ionic strength = 7.641e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 2.212e-10
Total CO2 (mol/kg) = 1.067e+00
Temperature (deg C) = 75.00
Pressure (atm) = 146.14
Electrical balance (eq) = -2.208e-10
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+ 7.641e-04 7.394e-04 -3.117 -3.131 -0.014 0.00
OH- 3.155e-10 3.048e-10 -9.501 -9.516 -0.015 -3.87
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 -97.700 -97.700 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- 7.641e-04 7.386e-04 -3.117 -3.132 -0.015 25.03
CO3-2 9.892e-11 8.637e-11 -10.005 -10.064 -0.059 -3.12
H(0) 8.748e-33
H2 4.374e-33 4.375e-33 -32.359 -32.359 0.000 28.51
O(0) 2.114e-14
O2 1.057e-14 1.057e-14 -13.976 -13.976 0.000 32.59
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 146 atm)
CH4(g) -94.77 -97.70 -2.93 CH4
CO2(g) 1.84 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597.
H2(g) -29.23 -32.36 -3.13 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278.
O2(g) -10.80 -13.98 -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 = 3.124 Charge balance
pe = 11.383 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 707
Density (g/cm3) = 1.00256
Activity of water = 0.981
Ionic strength = 7.774e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 2.206e-10
Total CO2 (mol/kg) = 1.096e+00
Temperature (deg C) = 75.00
Pressure (atm) = 157.33
Electrical balance (eq) = -2.202e-10
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+ 7.774e-04 7.521e-04 -3.109 -3.124 -0.014 0.00
OH- 3.127e-10 3.020e-10 -9.505 -9.520 -0.015 -3.83
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 -97.901 -97.901 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- 7.774e-04 7.513e-04 -3.109 -3.124 -0.015 25.06
CO3-2 1.001e-10 8.730e-11 -10.000 -10.059 -0.059 -3.02
H(0) 7.683e-33
H2 3.841e-33 3.842e-33 -32.416 -32.415 0.000 28.50
O(0) 2.683e-14
O2 1.342e-14 1.342e-14 -13.872 -13.872 0.000 32.56
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 157 atm)
CH4(g) -94.98 -97.90 -2.92 CH4
CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576.
H2(g) -29.28 -32.42 -3.13 H2
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250.
O2(g) -10.69 -13.87 -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 = 3.116 Charge balance
pe = 11.418 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 719
Density (g/cm3) = 1.00348
Activity of water = 0.981
Ionic strength = 7.914e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 2.209e-10
Total CO2 (mol/kg) = 1.126e+00
Temperature (deg C) = 75.00
Pressure (atm) = 169.99
Electrical balance (eq) = -2.204e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.107517e+02
Total O = 5.762312e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.914e-04 7.654e-04 -3.102 -3.116 -0.014 0.00
OH- 3.101e-10 2.995e-10 -9.508 -9.524 -0.015 -3.78
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 -98.123 -98.122 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- 7.914e-04 7.646e-04 -3.102 -3.117 -0.015 25.11
CO3-2 1.014e-10 8.836e-11 -9.994 -10.054 -0.060 -2.92
H(0) 6.663e-33
H2 3.332e-33 3.332e-33 -32.477 -32.477 0.000 28.50
O(0) 3.481e-14
O2 1.741e-14 1.741e-14 -13.759 -13.759 0.000 32.53
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 170 atm)
CH4(g) -95.22 -98.12 -2.91 CH4
CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555.
H2(g) -29.34 -32.48 -3.13 H2
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224.
O2(g) -10.57 -13.76 -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 = 3.108 Charge balance
pe = 11.416 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 733
Density (g/cm3) = 1.00448
Activity of water = 0.980
Ionic strength = 8.064e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 2.217e-10
Total CO2 (mol/kg) = 1.158e+00
Temperature (deg C) = 75.00
Pressure (atm) = 184.67
Electrical balance (eq) = -2.211e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
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+ 8.064e-04 7.797e-04 -3.093 -3.108 -0.015 0.00
OH- 3.077e-10 2.970e-10 -9.512 -9.527 -0.015 -3.73
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 -98.036 -98.036 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- 8.064e-04 7.789e-04 -3.093 -3.109 -0.015 25.15
CO3-2 1.029e-10 8.960e-11 -9.987 -10.048 -0.060 -2.80
H(0) 6.890e-33
H2 3.445e-33 3.446e-33 -32.463 -32.463 0.000 28.49
O(0) 3.166e-14
O2 1.583e-14 1.583e-14 -13.801 -13.801 0.000 32.49
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 185 atm)
CH4(g) -95.14 -98.04 -2.89 CH4
CO2(g) 1.86 0.06 -1.80 CO2 Pressure 182.6 atm, phi 0.532.
H2(g) -29.33 -32.46 -3.13 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200.
O2(g) -10.60 -13.80 -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 = 3.099 Charge balance
pe = 11.400 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 748
Density (g/cm3) = 1.00558
Activity of water = 0.980
Ionic strength = 8.229e-04
Mass of water (kg) = 9.970e-01
Total alkalinity (eq/kg) = 2.256e-10
Total CO2 (mol/kg) = 1.191e+00
Temperature (deg C) = 75.00
Pressure (atm) = 201.97
Electrical balance (eq) = -2.250e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
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+ 8.229e-04 7.955e-04 -3.085 -3.099 -0.015 0.00
OH- 3.054e-10 2.947e-10 -9.515 -9.531 -0.015 -3.67
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 -97.840 -97.840 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- 8.229e-04 7.946e-04 -3.085 -3.100 -0.015 25.21
CO3-2 1.048e-10 9.108e-11 -9.980 -10.041 -0.061 -2.66
H(0) 7.570e-33
H2 3.785e-33 3.786e-33 -32.422 -32.422 0.000 28.49
O(0) 2.537e-14
O2 1.269e-14 1.269e-14 -13.897 -13.897 0.000 32.45
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 202 atm)
CH4(g) -94.96 -97.84 -2.88 CH4
CO2(g) 1.87 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510.
H2(g) -29.29 -32.42 -3.13 H2
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178.
O2(g) -10.69 -13.90 -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 = 3.090 Charge balance
pe = 11.441 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 764
Density (g/cm3) = 1.00681
Activity of water = 0.979
Ionic strength = 8.415e-04
Mass of water (kg) = 9.967e-01
Total alkalinity (eq/kg) = 2.264e-10
Total CO2 (mol/kg) = 1.228e+00
Temperature (deg C) = 75.00
Pressure (atm) = 222.59
Electrical balance (eq) = -2.257e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 65
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+ 8.415e-04 8.132e-04 -3.075 -3.090 -0.015 0.00
OH- 3.032e-10 2.925e-10 -9.518 -9.534 -0.016 -3.59
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 -98.090 -98.090 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- 8.415e-04 8.123e-04 -3.075 -3.090 -0.015 25.28
CO3-2 1.070e-10 9.285e-11 -9.971 -10.032 -0.061 -2.49
H(0) 6.420e-33
H2 3.210e-33 3.211e-33 -32.493 -32.493 0.000 28.48
O(0) 3.393e-14
O2 1.696e-14 1.697e-14 -13.771 -13.770 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 223 atm)
CH4(g) -95.23 -98.09 -2.86 CH4
CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486.
H2(g) -29.36 -32.49 -3.13 H2
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158.
O2(g) -10.55 -13.77 -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 = 3.079 Charge balance
pe = 11.468 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 784
Density (g/cm3) = 1.00818
Activity of water = 0.978
Ionic strength = 8.627e-04
Mass of water (kg) = 9.964e-01
Total alkalinity (eq/kg) = 2.268e-10
Total CO2 (mol/kg) = 1.268e+00
Temperature (deg C) = 75.00
Pressure (atm) = 247.29
Electrical balance (eq) = -2.260e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 74
Total H = 1.106132e+02
Total O = 5.783274e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.627e-04 8.334e-04 -3.064 -3.079 -0.015 0.00
OH- 3.012e-10 2.904e-10 -9.521 -9.537 -0.016 -3.50
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 -98.218 -98.218 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- 8.627e-04 8.324e-04 -3.064 -3.080 -0.016 25.36
CO3-2 1.096e-10 9.501e-11 -9.960 -10.022 -0.062 -2.30
H(0) 5.821e-33
H2 2.911e-33 2.911e-33 -32.536 -32.536 0.000 28.47
O(0) 3.939e-14
O2 1.969e-14 1.970e-14 -13.706 -13.706 0.000 32.34
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 247 atm)
CH4(g) -95.38 -98.22 -2.84 CH4
CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463.
H2(g) -29.40 -32.54 -3.13 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140.
O2(g) -10.47 -13.71 -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 = 3.067 Charge balance
pe = 11.430 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 805
Density (g/cm3) = 1.00973
Activity of water = 0.978
Ionic strength = 8.869e-04
Mass of water (kg) = 9.961e-01
Total alkalinity (eq/kg) = 2.271e-10
Total CO2 (mol/kg) = 1.311e+00
Temperature (deg C) = 75.00
Pressure (atm) = 276.96
Electrical balance (eq) = -2.262e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 81
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+ 8.869e-04 8.564e-04 -3.052 -3.067 -0.015 0.00
OH- 2.993e-10 2.885e-10 -9.524 -9.540 -0.016 -3.40
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 -97.823 -97.823 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- 8.869e-04 8.554e-04 -3.052 -3.068 -0.016 25.45
CO3-2 1.128e-10 9.765e-11 -9.948 -10.010 -0.063 -2.06
H(0) 7.107e-33
H2 3.553e-33 3.554e-33 -32.449 -32.449 0.000 28.45
O(0) 2.499e-14
O2 1.249e-14 1.250e-14 -13.903 -13.903 0.000 32.27
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 277 atm)
CH4(g) -95.01 -97.82 -2.82 CH4
CO2(g) 1.89 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441.
H2(g) -29.32 -32.45 -3.13 H2
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123.
O2(g) -10.65 -13.90 -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 = 3.054 Charge balance
pe = 11.499 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 830
Density (g/cm3) = 1.01146
Activity of water = 0.977
Ionic strength = 9.148e-04
Mass of water (kg) = 9.957e-01
Total alkalinity (eq/kg) = 2.273e-10
Total CO2 (mol/kg) = 1.358e+00
Temperature (deg C) = 75.00
Pressure (atm) = 312.64
Electrical balance (eq) = -2.264e-10
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+ 9.148e-04 8.830e-04 -3.039 -3.054 -0.015 0.00
OH- 2.977e-10 2.868e-10 -9.526 -9.542 -0.016 -3.28
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 -98.276 -98.276 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- 9.148e-04 8.819e-04 -3.039 -3.055 -0.016 25.56
CO3-2 1.168e-10 1.009e-10 -9.933 -9.996 -0.064 -1.79
H(0) 5.299e-33
H2 2.650e-33 2.650e-33 -32.577 -32.577 0.000 28.44
O(0) 4.204e-14
O2 2.102e-14 2.103e-14 -13.677 -13.677 0.000 32.18
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 313 atm)
CH4(g) -95.49 -98.28 -2.79 CH4
CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420.
H2(g) -29.44 -32.58 -3.13 H2
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109.
O2(g) -10.41 -13.68 -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 = 3.039 Charge balance
pe = 11.513 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 860
Density (g/cm3) = 1.01340
Activity of water = 0.976
Ionic strength = 9.472e-04
Mass of water (kg) = 9.954e-01
Total alkalinity (eq/kg) = 2.276e-10
Total CO2 (mol/kg) = 1.409e+00
Temperature (deg C) = 75.00
Pressure (atm) = 355.56
Electrical balance (eq) = -2.265e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 92
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+ 9.472e-04 9.138e-04 -3.024 -3.039 -0.016 0.00
OH- 2.963e-10 2.853e-10 -9.528 -9.545 -0.016 -3.13
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 -98.277 -98.277 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- 9.472e-04 9.127e-04 -3.024 -3.040 -0.016 25.69
CO3-2 1.216e-10 1.049e-10 -9.915 -9.979 -0.064 -1.47
H(0) 5.099e-33
H2 2.550e-33 2.550e-33 -32.594 -32.593 0.000 28.42
O(0) 4.191e-14
O2 2.096e-14 2.096e-14 -13.679 -13.679 0.000 32.08
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 356 atm)
CH4(g) -95.52 -98.28 -2.75 CH4
CO2(g) 1.90 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401.
H2(g) -29.46 -32.59 -3.13 H2
H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096.
O2(g) -10.38 -13.68 -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 = 3.022 Charge balance
pe = 12.566 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 894
Density (g/cm3) = 1.01555
Activity of water = 0.975
Ionic strength = 9.850e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 2.273e-10
Total CO2 (mol/kg) = 1.463e+00
Temperature (deg C) = 75.00
Pressure (atm) = 407.24
Electrical balance (eq) = -2.262e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 47
Total H = 1.104694e+02
Total O = 5.814643e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.850e-04 9.498e-04 -3.007 -3.022 -0.016 0.00
OH- 2.954e-10 2.842e-10 -9.530 -9.546 -0.017 -2.96
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 -106.576 -106.576 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- 9.850e-04 9.485e-04 -3.007 -3.023 -0.016 25.84
CO3-2 1.276e-10 1.098e-10 -9.894 -9.959 -0.065 -1.10
H(0) 4.105e-35
H2 2.053e-35 2.053e-35 -34.688 -34.688 0.000 28.40
O(0) 5.875e-10
O2 2.938e-10 2.938e-10 -9.532 -9.532 0.000 31.97
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 407 atm)
CH4(g) -103.86 -106.58 -2.71 CH4
CO2(g) 1.90 0.17 -1.74 CO2 Pressure 401.7 atm, phi 0.385.
H2(g) -31.55 -34.69 -3.13 H2
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085.
O2(g) -6.21 -9.53 -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 = 3.003 Charge balance
pe = 12.584 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 934
Density (g/cm3) = 1.01793
Activity of water = 0.974
Ionic strength = 1.029e-03
Mass of water (kg) = 9.948e-01
Total alkalinity (eq/kg) = 2.273e-10
Total CO2 (mol/kg) = 1.519e+00
Temperature (deg C) = 75.00
Pressure (atm) = 469.52
Electrical balance (eq) = -2.261e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
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+ 1.029e-03 9.920e-04 -2.987 -3.003 -0.016 0.00
OH- 2.949e-10 2.835e-10 -9.530 -9.547 -0.017 -2.77
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 -106.586 -106.586 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- 1.029e-03 9.906e-04 -2.987 -3.004 -0.017 26.02
CO3-2 1.351e-10 1.159e-10 -9.869 -9.936 -0.067 -0.66
H(0) 3.875e-35
H2 1.938e-35 1.938e-35 -34.713 -34.713 0.000 28.38
O(0) 5.877e-10
O2 2.939e-10 2.939e-10 -9.532 -9.532 0.000 31.84
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 470 atm)
CH4(g) -103.92 -106.59 -2.66 CH4
CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372.
H2(g) -31.58 -34.71 -3.13 H2
H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076.
O2(g) -6.18 -9.53 -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 = 2.982 Charge balance
pe = 12.604 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 981
Density (g/cm3) = 1.02055
Activity of water = 0.973
Ionic strength = 1.082e-03
Mass of water (kg) = 9.945e-01
Total alkalinity (eq/kg) = 2.272e-10
Total CO2 (mol/kg) = 1.576e+00
Temperature (deg C) = 75.00
Pressure (atm) = 544.80
Electrical balance (eq) = -2.259e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
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+ 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 0.00
OH- 2.949e-10 2.834e-10 -9.530 -9.548 -0.017 -2.54
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 -106.599 -106.599 0.000 32.22
C(4) 1.576e+00
CO2 1.574e+00 1.575e+00 0.197 0.197 0.000 28.93
HCO3- 1.082e-03 1.040e-03 -2.966 -2.983 -0.017 26.23
CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -0.15
H(0) 3.616e-35
H2 1.808e-35 1.808e-35 -34.743 -34.743 0.000 28.36
O(0) 5.879e-10
O2 2.939e-10 2.940e-10 -9.532 -9.532 0.000 31.68
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 545 atm)
CH4(g) -103.99 -106.60 -2.61 CH4
CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364.
H2(g) -31.61 -34.74 -3.13 H2
H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068.
O2(g) -6.14 -9.53 -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 = 2.958 Charge balance
pe = 12.627 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1038
Density (g/cm3) = 1.02342
Activity of water = 0.972
Ionic strength = 1.145e-03
Mass of water (kg) = 9.943e-01
Total alkalinity (eq/kg) = 2.269e-10
Total CO2 (mol/kg) = 1.629e+00
Temperature (deg C) = 75.00
Pressure (atm) = 636.28
Electrical balance (eq) = -2.256e-10
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+ 1.145e-03 1.102e-03 -2.941 -2.958 -0.017 0.00
OH- 2.958e-10 2.839e-10 -9.529 -9.547 -0.018 -2.27
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 -106.618 -106.617 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- 1.145e-03 1.100e-03 -2.941 -2.959 -0.017 26.47
CO3-2 1.566e-10 1.335e-10 -9.805 -9.874 -0.069 0.44
H(0) 3.326e-35
H2 1.663e-35 1.663e-35 -34.779 -34.779 0.000 28.33
O(0) 5.880e-10
O2 2.940e-10 2.941e-10 -9.532 -9.532 0.000 31.51
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 636 atm)
CH4(g) -104.08 -106.62 -2.54 CH4
CO2(g) 1.90 0.21 -1.69 CO2 Pressure 627.4 atm, phi 0.360.
H2(g) -31.65 -34.78 -3.13 H2
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062.
O2(g) -6.09 -9.53 -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 = 2.930 Charge balance
pe = 12.653 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1106
Density (g/cm3) = 1.02658
Activity of water = 0.972
Ionic strength = 1.221e-03
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 2.261e-10
Total CO2 (mol/kg) = 1.675e+00
Temperature (deg C) = 75.00
Pressure (atm) = 748.40
Electrical balance (eq) = -2.248e-10
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+ 1.221e-03 1.174e-03 -2.913 -2.930 -0.017 0.00
OH- 2.975e-10 2.854e-10 -9.526 -9.545 -0.018 -1.96
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 -106.642 -106.642 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- 1.221e-03 1.172e-03 -2.913 -2.931 -0.018 26.75
CO3-2 1.723e-10 1.463e-10 -9.764 -9.835 -0.071 1.12
H(0) 3.004e-35
H2 1.502e-35 1.503e-35 -34.823 -34.823 0.000 28.29
O(0) 5.881e-10
O2 2.941e-10 2.941e-10 -9.532 -9.531 0.000 31.30
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 748 atm)
CH4(g) -104.19 -106.64 -2.46 CH4
CO2(g) 1.89 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363.
H2(g) -31.69 -34.82 -3.13 H2
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057.
O2(g) -6.03 -9.53 -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 = 12.682 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1191
Density (g/cm3) = 1.03007
Activity of water = 0.971
Ionic strength = 1.316e-03
Mass of water (kg) = 9.940e-01
Total alkalinity (eq/kg) = 2.252e-10
Total CO2 (mol/kg) = 1.705e+00
Temperature (deg C) = 75.00
Pressure (atm) = 887.80
Electrical balance (eq) = -2.238e-10
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+ 1.316e-03 1.264e-03 -2.881 -2.898 -0.018 0.00
OH- 3.006e-10 2.879e-10 -9.522 -9.541 -0.019 -1.60
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 -106.676 -106.676 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- 1.316e-03 1.261e-03 -2.881 -2.899 -0.018 27.08
CO3-2 1.934e-10 1.634e-10 -9.714 -9.787 -0.073 1.91
H(0) 2.650e-35
H2 1.325e-35 1.325e-35 -34.878 -34.878 0.000 28.25
O(0) 5.882e-10
O2 2.941e-10 2.942e-10 -9.531 -9.531 0.000 31.07
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 888 atm)
CH4(g) -104.32 -106.68 -2.36 CH4
CO2(g) 1.87 0.23 -1.64 CO2 Pressure 875.8 atm, phi 0.375.
H2(g) -31.74 -34.88 -3.13 H2
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053.
O2(g) -5.95 -9.53 -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 = 2.861 Charge balance
pe = 12.717 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 1299
Density (g/cm3) = 1.03404
Activity of water = 0.971
Ionic strength = 1.436e-03
Mass of water (kg) = 9.939e-01
Total alkalinity (eq/kg) = 2.244e-10
Total CO2 (mol/kg) = 1.706e+00
Temperature (deg C) = 75.00
Pressure (atm) = 1064.99
Electrical balance (eq) = -2.230e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.103371e+02
Total O = 5.856062e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.436e-03 1.377e-03 -2.843 -2.861 -0.018 0.00
OH- 3.053e-10 2.920e-10 -9.515 -9.535 -0.019 -1.18
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 -106.721 -106.721 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- 1.436e-03 1.375e-03 -2.843 -2.862 -0.019 27.46
CO3-2 2.227e-10 1.871e-10 -9.652 -9.728 -0.076 2.85
H(0) 2.261e-35
H2 1.131e-35 1.131e-35 -34.947 -34.947 0.000 28.21
O(0) 5.883e-10
O2 2.941e-10 2.942e-10 -9.531 -9.531 0.000 30.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 1065 atm)
CH4(g) -104.48 -106.72 -2.24 CH4
CO2(g) 1.85 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401.
H2(g) -31.81 -34.95 -3.13 H2
H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051.
O2(g) -5.86 -9.53 -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 100oC
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 = -0.511 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1
Density (g/cm3) = 0.95835
Activity of water = 1.000
Ionic strength = 7.596e-07
Mass of water (kg) = 9.994e-01
Total alkalinity (eq/kg) = 2.209e-10
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) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 24
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- 7.597e-07 7.588e-07 -6.119 -6.120 -0.001 -6.23
H+ 7.595e-07 7.586e-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) 4.728e-15
H2 2.364e-15 2.364e-15 -14.626 -14.626 0.000 28.57
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -43.788 -43.788 0.000 33.90
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 1 atm)
H2(g) -11.53 -14.63 -3.10 H2
H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991.
O2(g) -40.67 -43.79 -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 = 3.535 Charge balance
pe = 2.074 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 365
Density (g/cm3) = 0.96456
Activity of water = 0.996
Ionic strength = 2.982e-04
Mass of water (kg) = 9.993e-01
Total alkalinity (eq/kg) = 2.204e-10
Total CO2 (mol/kg) = 2.253e-01
Temperature (deg C) = 100.00
Pressure (atm) = 23.30
Electrical balance (eq) = -2.203e-10
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+ 2.982e-04 2.916e-04 -3.525 -3.535 -0.010 0.00
OH- 2.050e-09 2.003e-09 -8.688 -8.698 -0.010 -6.08
H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.78
C(-4) 9.256e-31
CH4 9.256e-31 9.257e-31 -30.034 -30.034 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- 2.982e-04 2.914e-04 -3.525 -3.535 -0.010 22.85
CO3-2 7.839e-11 7.147e-11 -10.106 -10.146 -0.040 -7.44
H(0) 4.626e-15
H2 2.313e-15 2.313e-15 -14.636 -14.636 0.000 28.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -43.789 -43.789 0.000 33.82
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 23 atm)
CH4(g) -26.99 -30.03 -3.04 CH4
CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939.
H2(g) -11.53 -14.64 -3.10 H2
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877.
O2(g) -40.66 -43.79 -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 = 1.985 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 493
Density (g/cm3) = 0.96949
Activity of water = 0.993
Ionic strength = 4.034e-04
Mass of water (kg) = 9.991e-01
Total alkalinity (eq/kg) = 2.207e-10
Total CO2 (mol/kg) = 4.055e-01
Temperature (deg C) = 100.00
Pressure (atm) = 44.13
Electrical balance (eq) = -2.206e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
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+ 4.034e-04 3.930e-04 -3.394 -3.406 -0.011 0.00
OH- 1.547e-09 1.506e-09 -8.810 -8.822 -0.012 -5.97
H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76
C(-4) 9.093e-29
CH4 9.093e-29 9.094e-29 -28.041 -28.041 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- 4.034e-04 3.927e-04 -3.394 -3.406 -0.012 22.95
CO3-2 8.115e-11 7.293e-11 -10.091 -10.137 -0.046 -7.19
H(0) 1.241e-14
H2 6.207e-15 6.207e-15 -14.207 -14.207 0.000 28.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.665 -44.665 0.000 33.76
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 44 atm)
CH4(g) -25.02 -28.04 -3.03 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) -41.53 -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 = 3.338 Charge balance
pe = 1.931 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 577
Density (g/cm3) = 0.97342
Activity of water = 0.991
Ionic strength = 4.723e-04
Mass of water (kg) = 9.989e-01
Total alkalinity (eq/kg) = 2.205e-10
Total CO2 (mol/kg) = 5.489e-01
Temperature (deg C) = 100.00
Pressure (atm) = 63.41
Electrical balance (eq) = -2.202e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
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+ 4.723e-04 4.593e-04 -3.326 -3.338 -0.012 0.00
OH- 1.344e-09 1.305e-09 -8.872 -8.884 -0.013 -5.87
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74
C(-4) 1.119e-27
CH4 1.119e-27 1.119e-27 -26.951 -26.951 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- 4.723e-04 4.590e-04 -3.326 -3.338 -0.012 23.04
CO3-2 8.336e-11 7.430e-11 -10.079 -10.129 -0.050 -6.96
H(0) 2.130e-14
H2 1.065e-14 1.065e-14 -13.973 -13.973 0.000 28.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.151 -45.151 0.000 33.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 63 atm)
CH4(g) -23.94 -26.95 -3.01 CH4
CO2(g) 1.68 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843.
H2(g) -10.87 -13.97 -3.10 H2
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694.
O2(g) -42.00 -45.15 -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 = 3.295 Charge balance
pe = 1.925 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 637
Density (g/cm3) = 0.97657
Activity of water = 0.989
Ionic strength = 5.222e-04
Mass of water (kg) = 9.987e-01
Total alkalinity (eq/kg) = 2.207e-10
Total CO2 (mol/kg) = 6.632e-01
Temperature (deg C) = 100.00
Pressure (atm) = 81.19
Electrical balance (eq) = -2.205e-10
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+ 5.222e-04 5.071e-04 -3.282 -3.295 -0.013 0.00
OH- 1.234e-09 1.197e-09 -8.909 -8.922 -0.013 -5.78
H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72
C(-4) 3.243e-27
CH4 3.243e-27 3.244e-27 -26.489 -26.489 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- 5.222e-04 5.067e-04 -3.282 -3.295 -0.013 23.13
CO3-2 8.526e-11 7.558e-11 -10.069 -10.122 -0.052 -6.76
H(0) 2.623e-14
H2 1.311e-14 1.311e-14 -13.882 -13.882 0.000 28.53
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.347 -45.346 0.000 33.64
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 81 atm)
CH4(g) -23.50 -26.49 -2.99 CH4
CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804.
H2(g) -10.78 -13.88 -3.10 H2
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620.
O2(g) -42.19 -45.35 -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 = 3.265 Charge balance
pe = 3.443 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 683
Density (g/cm3) = 0.97912
Activity of water = 0.987
Ionic strength = 5.601e-04
Mass of water (kg) = 9.985e-01
Total alkalinity (eq/kg) = 2.206e-10
Total CO2 (mol/kg) = 7.553e-01
Temperature (deg C) = 100.00
Pressure (atm) = 97.67
Electrical balance (eq) = -2.202e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
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+ 5.601e-04 5.434e-04 -3.252 -3.265 -0.013 0.00
OH- 1.166e-09 1.129e-09 -8.933 -8.947 -0.014 -5.70
H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71
C(-4) 4.567e-39
CH4 4.567e-39 4.567e-39 -38.340 -38.340 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- 5.601e-04 5.430e-04 -3.252 -3.265 -0.014 23.20
CO3-2 8.695e-11 7.678e-11 -10.061 -10.115 -0.054 -6.58
H(0) 2.738e-17
H2 1.369e-17 1.369e-17 -16.864 -16.864 0.000 28.52
O(0) 8.004e-40
O2 4.002e-40 4.003e-40 -39.398 -39.398 0.000 33.58
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 98 atm)
CH4(g) -35.36 -38.34 -2.98 CH4
CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770.
H2(g) -13.76 -16.86 -3.10 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556.
O2(g) -36.23 -39.40 -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 = 3.242 Charge balance
pe = 9.595 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 719
Density (g/cm3) = 0.98124
Activity of water = 0.986
Ionic strength = 5.903e-04
Mass of water (kg) = 9.982e-01
Total alkalinity (eq/kg) = 2.204e-10
Total CO2 (mol/kg) = 8.307e-01
Temperature (deg C) = 100.00
Pressure (atm) = 113.09
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
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+ 5.903e-04 5.723e-04 -3.229 -3.242 -0.013 0.00
OH- 1.120e-09 1.084e-09 -8.951 -8.965 -0.014 -5.62
H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -87.347 -87.347 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- 5.903e-04 5.718e-04 -3.229 -3.243 -0.014 23.27
CO3-2 8.850e-11 7.791e-11 -10.053 -10.108 -0.055 -6.41
H(0) 1.484e-29
H2 7.419e-30 7.420e-30 -29.130 -29.130 0.000 28.52
O(0) 2.647e-15
O2 1.323e-15 1.324e-15 -14.878 -14.878 0.000 33.54
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 113 atm)
CH4(g) -84.38 -87.35 -2.96 CH4
CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740.
H2(g) -26.03 -29.13 -3.10 H2
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499.
O2(g) -11.70 -14.88 -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 = 3.225 Charge balance
pe = 2.331 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 750
Density (g/cm3) = 0.98304
Activity of water = 0.985
Ionic strength = 6.153e-04
Mass of water (kg) = 9.979e-01
Total alkalinity (eq/kg) = 2.208e-10
Total CO2 (mol/kg) = 8.940e-01
Temperature (deg C) = 100.00
Pressure (atm) = 127.80
Electrical balance (eq) = -2.203e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
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+ 6.153e-04 5.962e-04 -3.211 -3.225 -0.014 0.00
OH- 1.086e-09 1.051e-09 -8.964 -8.978 -0.014 -5.55
H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68
C(-4) 8.521e-30
CH4 8.521e-30 8.522e-30 -29.070 -29.069 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- 6.153e-04 5.956e-04 -3.211 -3.225 -0.014 23.34
CO3-2 8.995e-11 7.899e-11 -10.046 -10.102 -0.056 -6.25
H(0) 5.358e-15
H2 2.679e-15 2.679e-15 -14.572 -14.572 0.000 28.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.006 -44.005 0.000 33.49
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 128 atm)
CH4(g) -26.12 -29.07 -2.95 CH4
CO2(g) 1.87 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713.
H2(g) -11.47 -14.57 -3.10 H2
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450.
O2(g) -40.82 -44.01 -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 = 3.210 Charge balance
pe = 2.027 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 776
Density (g/cm3) = 0.98463
Activity of water = 0.984
Ionic strength = 6.368e-04
Mass of water (kg) = 9.976e-01
Total alkalinity (eq/kg) = 2.210e-10
Total CO2 (mol/kg) = 9.488e-01
Temperature (deg C) = 100.00
Pressure (atm) = 142.14
Electrical balance (eq) = -2.205e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
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+ 6.368e-04 6.167e-04 -3.196 -3.210 -0.014 0.00
OH- 1.061e-09 1.026e-09 -8.974 -8.989 -0.015 -5.48
H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67
C(-4) 3.178e-27
CH4 3.178e-27 3.178e-27 -26.498 -26.498 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- 6.368e-04 6.161e-04 -3.196 -3.210 -0.014 23.40
CO3-2 9.135e-11 8.006e-11 -10.039 -10.097 -0.057 -6.10
H(0) 2.300e-14
H2 1.150e-14 1.150e-14 -13.939 -13.939 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.283 -45.282 0.000 33.45
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 142 atm)
CH4(g) -23.56 -26.50 -2.94 CH4
CO2(g) 1.89 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688.
H2(g) -10.84 -13.94 -3.10 H2
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406.
O2(g) -42.09 -45.28 -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 = 3.197 Charge balance
pe = 1.928 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 799
Density (g/cm3) = 0.98607
Activity of water = 0.983
Ionic strength = 6.561e-04
Mass of water (kg) = 9.973e-01
Total alkalinity (eq/kg) = 2.212e-10
Total CO2 (mol/kg) = 9.978e-01
Temperature (deg C) = 100.00
Pressure (atm) = 156.52
Electrical balance (eq) = -2.206e-10
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+ 6.561e-04 6.351e-04 -3.183 -3.197 -0.014 0.00
OH- 1.042e-09 1.007e-09 -8.982 -8.997 -0.015 -5.41
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66
C(-4) 2.534e-26
CH4 2.534e-26 2.535e-26 -25.596 -25.596 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- 6.561e-04 6.345e-04 -3.183 -3.198 -0.015 23.47
CO3-2 9.274e-11 8.114e-11 -10.033 -10.091 -0.058 -5.95
H(0) 3.784e-14
H2 1.892e-14 1.892e-14 -13.723 -13.723 0.000 28.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.726 -45.726 0.000 33.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 157 atm)
CH4(g) -22.67 -25.60 -2.93 CH4
CO2(g) 1.90 -0.00 -1.91 CO2 Pressure 153.6 atm, phi 0.665.
H2(g) -10.62 -13.72 -3.10 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367.
O2(g) -42.53 -45.73 -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 = 3.186 Charge balance
pe = 1.869 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 821
Density (g/cm3) = 0.98743
Activity of water = 0.982
Ionic strength = 6.741e-04
Mass of water (kg) = 9.969e-01
Total alkalinity (eq/kg) = 2.216e-10
Total CO2 (mol/kg) = 1.043e+00
Temperature (deg C) = 100.00
Pressure (atm) = 171.35
Electrical balance (eq) = -2.209e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.106660e+02
Total O = 5.741291e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.741e-04 6.523e-04 -3.171 -3.186 -0.014 0.00
OH- 1.025e-09 9.905e-10 -8.989 -9.004 -0.015 -5.34
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64
C(-4) 9.646e-26
CH4 9.646e-26 9.648e-26 -25.016 -25.016 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- 6.741e-04 6.517e-04 -3.171 -3.186 -0.015 23.53
CO3-2 9.418e-11 8.226e-11 -10.026 -10.085 -0.059 -5.79
H(0) 5.180e-14
H2 2.590e-14 2.591e-14 -13.587 -13.587 0.000 28.49
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.011 -46.011 0.000 33.36
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 171 atm)
CH4(g) -22.10 -25.02 -2.92 CH4
CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644.
H2(g) -10.49 -13.59 -3.10 H2
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331.
O2(g) -42.81 -46.01 -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 = 3.175 Charge balance
pe = 1.833 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 842
Density (g/cm3) = 0.98876
Activity of water = 0.982
Ionic strength = 6.916e-04
Mass of water (kg) = 9.965e-01
Total alkalinity (eq/kg) = 2.220e-10
Total CO2 (mol/kg) = 1.087e+00
Temperature (deg C) = 100.00
Pressure (atm) = 187.08
Electrical balance (eq) = -2.212e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.106202e+02
Total O = 5.747577e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.916e-04 6.690e-04 -3.160 -3.175 -0.014 0.00
OH- 1.011e-09 9.765e-10 -8.995 -9.010 -0.015 -5.27
H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63
C(-4) 2.329e-25
CH4 2.329e-25 2.329e-25 -24.633 -24.633 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- 6.916e-04 6.683e-04 -3.160 -3.175 -0.015 23.60
CO3-2 9.570e-11 8.346e-11 -10.019 -10.079 -0.059 -5.63
H(0) 6.331e-14
H2 3.166e-14 3.166e-14 -13.500 -13.499 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.198 -46.198 0.000 33.31
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 187 atm)
CH4(g) -21.73 -24.63 -2.90 CH4
CO2(g) 1.93 0.04 -1.90 CO2 Pressure 183.5 atm, phi 0.623.
H2(g) -10.40 -13.50 -3.10 H2
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300.
O2(g) -42.98 -46.20 -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 = 3.164 Charge balance
pe = 1.791 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 863
Density (g/cm3) = 0.99010
Activity of water = 0.981
Ionic strength = 7.091e-04
Mass of water (kg) = 9.960e-01
Total alkalinity (eq/kg) = 2.227e-10
Total CO2 (mol/kg) = 1.130e+00
Temperature (deg C) = 100.00
Pressure (atm) = 204.19
Electrical balance (eq) = -2.218e-10
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+ 7.091e-04 6.858e-04 -3.149 -3.164 -0.015 0.00
OH- 9.987e-10 9.642e-10 -9.001 -9.016 -0.015 -5.19
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61
C(-4) 6.224e-25
CH4 6.224e-25 6.225e-25 -24.206 -24.206 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- 7.091e-04 6.850e-04 -3.149 -3.164 -0.015 23.67
CO3-2 9.735e-11 8.477e-11 -10.012 -10.072 -0.060 -5.46
H(0) 7.935e-14
H2 3.968e-14 3.968e-14 -13.401 -13.401 0.000 28.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.407 -46.407 0.000 33.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 204 atm)
CH4(g) -21.32 -24.21 -2.89 CH4
CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602.
H2(g) -10.30 -13.40 -3.10 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271.
O2(g) -43.19 -46.41 -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 = 3.153 Charge balance
pe = 1.794 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 885
Density (g/cm3) = 0.99148
Activity of water = 0.980
Ionic strength = 7.273e-04
Mass of water (kg) = 9.956e-01
Total alkalinity (eq/kg) = 2.278e-10
Total CO2 (mol/kg) = 1.173e+00
Temperature (deg C) = 100.00
Pressure (atm) = 223.21
Electrical balance (eq) = -2.268e-10
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+ 7.273e-04 7.031e-04 -3.138 -3.153 -0.015 0.00
OH- 9.875e-10 9.530e-10 -9.005 -9.021 -0.015 -5.11
H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.60
C(-4) 7.353e-25
CH4 7.353e-25 7.354e-25 -24.134 -24.133 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- 7.273e-04 7.023e-04 -3.138 -3.153 -0.015 23.75
CO3-2 9.919e-11 8.625e-11 -10.004 -10.064 -0.061 -5.27
H(0) 8.102e-14
H2 4.051e-14 4.052e-14 -13.392 -13.392 0.000 28.47
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.440 -46.440 0.000 33.21
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 223 atm)
CH4(g) -21.26 -24.13 -2.87 CH4
CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582.
H2(g) -10.29 -13.39 -3.10 H2
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244.
O2(g) -43.21 -46.44 -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 = 3.142 Charge balance
pe = 1.811 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 908
Density (g/cm3) = 0.99292
Activity of water = 0.979
Ionic strength = 7.466e-04
Mass of water (kg) = 9.951e-01
Total alkalinity (eq/kg) = 2.284e-10
Total CO2 (mol/kg) = 1.217e+00
Temperature (deg C) = 100.00
Pressure (atm) = 244.71
Electrical balance (eq) = -2.273e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.104682e+02
Total O = 5.765698e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.466e-04 7.214e-04 -3.127 -3.142 -0.015 0.00
OH- 9.772e-10 9.427e-10 -9.010 -9.026 -0.016 -5.01
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58
C(-4) 6.683e-25
CH4 6.683e-25 6.684e-25 -24.175 -24.175 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- 7.466e-04 7.206e-04 -3.127 -3.142 -0.015 23.84
CO3-2 1.013e-10 8.794e-11 -9.994 -10.056 -0.061 -5.05
H(0) 7.736e-14
H2 3.868e-14 3.868e-14 -13.413 -13.412 0.000 28.46
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.417 -46.417 0.000 33.14
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 245 atm)
CH4(g) -21.32 -24.17 -2.85 CH4
CO2(g) 1.96 0.09 -1.88 CO2 Pressure 239.6 atm, phi 0.562.
H2(g) -10.31 -13.41 -3.10 H2
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220.
O2(g) -43.17 -46.42 -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 = 3.130 Charge balance
pe = 1.890 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 933
Density (g/cm3) = 0.99446
Activity of water = 0.978
Ionic strength = 7.674e-04
Mass of water (kg) = 9.946e-01
Total alkalinity (eq/kg) = 2.288e-10
Total CO2 (mol/kg) = 1.264e+00
Temperature (deg C) = 100.00
Pressure (atm) = 269.32
Electrical balance (eq) = -2.276e-10
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+ 7.674e-04 7.412e-04 -3.115 -3.130 -0.015 0.00
OH- 9.679e-10 9.333e-10 -9.014 -9.030 -0.016 -4.90
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56
C(-4) 1.948e-25
CH4 1.948e-25 1.948e-25 -24.710 -24.710 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- 7.674e-04 7.404e-04 -3.115 -3.131 -0.016 23.94
CO3-2 1.037e-10 8.989e-11 -9.984 -10.046 -0.062 -4.81
H(0) 5.547e-14
H2 2.773e-14 2.774e-14 -13.557 -13.557 0.000 28.45
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.147 -46.147 0.000 33.07
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 269 atm)
CH4(g) -21.88 -24.71 -2.83 CH4
CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543.
H2(g) -10.46 -13.56 -3.10 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198.
O2(g) -42.89 -46.15 -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 = 3.117 Charge balance
pe = 1.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 961
Density (g/cm3) = 0.99611
Activity of water = 0.978
Ionic strength = 7.902e-04
Mass of water (kg) = 9.941e-01
Total alkalinity (eq/kg) = 2.292e-10
Total CO2 (mol/kg) = 1.313e+00
Temperature (deg C) = 100.00
Pressure (atm) = 297.77
Electrical balance (eq) = -2.278e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 74
Total H = 1.103591e+02
Total O = 5.779000e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.902e-04 7.630e-04 -3.102 -3.117 -0.015 0.00
OH- 9.593e-10 9.246e-10 -9.018 -9.034 -0.016 -4.78
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54
C(-4) 7.852e-26
CH4 7.852e-26 7.853e-26 -25.105 -25.105 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- 7.902e-04 7.621e-04 -3.102 -3.118 -0.016 24.06
CO3-2 1.065e-10 9.218e-11 -9.972 -10.035 -0.063 -4.54
H(0) 4.302e-14
H2 2.151e-14 2.151e-14 -13.667 -13.667 0.000 28.44
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.948 -45.948 0.000 33.00
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 298 atm)
CH4(g) -22.29 -25.10 -2.81 CH4
CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524.
H2(g) -10.57 -13.67 -3.10 H2
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179.
O2(g) -42.68 -45.95 -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 = 3.104 Charge balance
pe = 1.850 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 991
Density (g/cm3) = 0.99788
Activity of water = 0.977
Ionic strength = 8.155e-04
Mass of water (kg) = 9.936e-01
Total alkalinity (eq/kg) = 2.295e-10
Total CO2 (mol/kg) = 1.365e+00
Temperature (deg C) = 100.00
Pressure (atm) = 330.87
Electrical balance (eq) = -2.280e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 81
Total H = 1.103039e+02
Total O = 5.786399e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.155e-04 7.871e-04 -3.089 -3.104 -0.015 0.00
OH- 9.515e-10 9.166e-10 -9.022 -9.038 -0.016 -4.64
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51
C(-4) 6.603e-25
CH4 6.603e-25 6.605e-25 -24.180 -24.180 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- 8.155e-04 7.862e-04 -3.089 -3.104 -0.016 24.19
CO3-2 1.099e-10 9.489e-11 -9.959 -10.023 -0.064 -4.23
H(0) 7.108e-14
H2 3.554e-14 3.555e-14 -13.449 -13.449 0.000 28.43
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.409 -46.409 0.000 32.91
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 331 atm)
CH4(g) -21.40 -24.18 -2.78 CH4
CO2(g) 1.99 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507.
H2(g) -10.35 -13.45 -3.10 H2
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161.
O2(g) -43.12 -46.41 -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 = 3.089 Charge balance
pe = 1.953 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1026
Density (g/cm3) = 0.99979
Activity of water = 0.976
Ionic strength = 8.440e-04
Mass of water (kg) = 9.931e-01
Total alkalinity (eq/kg) = 2.297e-10
Total CO2 (mol/kg) = 1.419e+00
Temperature (deg C) = 100.00
Pressure (atm) = 369.58
Electrical balance (eq) = -2.281e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 86
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+ 8.440e-04 8.142e-04 -3.074 -3.089 -0.016 0.00
OH- 9.446e-10 9.095e-10 -9.025 -9.041 -0.016 -4.48
H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48
C(-4) 1.270e-25
CH4 1.270e-25 1.270e-25 -24.896 -24.896 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- 8.439e-04 8.132e-04 -3.074 -3.090 -0.016 24.34
CO3-2 1.138e-10 9.812e-11 -9.944 -10.008 -0.065 -3.88
H(0) 4.550e-14
H2 2.275e-14 2.275e-14 -13.643 -13.643 0.000 28.41
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.051 -46.051 0.000 32.80
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 370 atm)
CH4(g) -22.14 -24.90 -2.75 CH4
CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490.
H2(g) -10.54 -13.64 -3.10 H2
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145.
O2(g) -42.74 -46.05 -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 = 3.073 Charge balance
pe = 1.973 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1064
Density (g/cm3) = 1.00185
Activity of water = 0.975
Ionic strength = 8.762e-04
Mass of water (kg) = 9.926e-01
Total alkalinity (eq/kg) = 2.300e-10
Total CO2 (mol/kg) = 1.477e+00
Temperature (deg C) = 100.00
Pressure (atm) = 415.02
Electrical balance (eq) = -2.283e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 94
Total H = 1.101960e+02
Total O = 5.802949e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.762e-04 8.448e-04 -3.057 -3.073 -0.016 0.00
OH- 9.387e-10 9.033e-10 -9.027 -9.044 -0.017 -4.29
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44
C(-4) 1.167e-25
CH4 1.167e-25 1.167e-25 -24.933 -24.933 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- 8.762e-04 8.437e-04 -3.057 -3.074 -0.016 24.51
CO3-2 1.186e-10 1.020e-10 -9.926 -9.991 -0.066 -3.47
H(0) 4.285e-14
H2 2.143e-14 2.143e-14 -13.669 -13.669 0.000 28.39
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.034 -46.034 0.000 32.69
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 415 atm)
CH4(g) -22.21 -24.93 -2.72 CH4
CO2(g) 2.00 0.17 -1.83 CO2 Pressure 405.6 atm, phi 0.476.
H2(g) -10.57 -13.67 -3.10 H2
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131.
O2(g) -42.70 -46.03 -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 = 3.056 Charge balance
pe = 1.928 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1109
Density (g/cm3) = 1.00407
Activity of water = 0.974
Ionic strength = 9.129e-04
Mass of water (kg) = 9.922e-01
Total alkalinity (eq/kg) = 2.304e-10
Total CO2 (mol/kg) = 1.536e+00
Temperature (deg C) = 100.00
Pressure (atm) = 468.56
Electrical balance (eq) = -2.286e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 43
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+ 9.129e-04 8.797e-04 -3.040 -3.056 -0.016 0.00
OH- 9.339e-10 8.982e-10 -9.030 -9.047 -0.017 -4.08
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40
C(-4) 3.608e-25
CH4 3.608e-25 3.608e-25 -24.443 -24.443 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- 9.129e-04 8.786e-04 -3.040 -3.056 -0.017 24.71
CO3-2 1.243e-10 1.067e-10 -9.905 -9.972 -0.067 -3.01
H(0) 5.438e-14
H2 2.719e-14 2.719e-14 -13.566 -13.566 0.000 28.38
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.281 -46.281 0.000 32.55
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 469 atm)
CH4(g) -21.76 -24.44 -2.68 CH4
CO2(g) 2.00 0.19 -1.82 CO2 Pressure 457.8 atm, phi 0.465.
H2(g) -10.46 -13.57 -3.10 H2
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119.
O2(g) -42.92 -46.28 -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 = 3.036 Charge balance
pe = 1.962 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1160
Density (g/cm3) = 1.00643
Activity of water = 0.973
Ionic strength = 9.553e-04
Mass of water (kg) = 9.917e-01
Total alkalinity (eq/kg) = 2.302e-10
Total CO2 (mol/kg) = 1.596e+00
Temperature (deg C) = 100.00
Pressure (atm) = 531.88
Electrical balance (eq) = -2.283e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 51
Total H = 1.100974e+02
Total O = 5.821395e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.553e-04 9.200e-04 -3.020 -3.036 -0.016 0.00
OH- 9.306e-10 8.943e-10 -9.031 -9.049 -0.017 -3.84
H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35
C(-4) 2.715e-25
CH4 2.715e-25 2.716e-25 -24.566 -24.566 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- 9.553e-04 9.187e-04 -3.020 -3.037 -0.017 24.93
CO3-2 1.313e-10 1.124e-10 -9.882 -9.949 -0.068 -2.48
H(0) 4.815e-14
H2 2.407e-14 2.408e-14 -13.618 -13.618 0.000 28.35
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.222 -46.222 0.000 32.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 532 atm)
CH4(g) -21.93 -24.57 -2.63 CH4
CO2(g) 2.01 0.20 -1.80 CO2 Pressure 519.6 atm, phi 0.456.
H2(g) -10.52 -13.62 -3.10 H2
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108.
O2(g) -42.83 -46.22 -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 = 3.015 Charge balance
pe = 1.961 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1219
Density (g/cm3) = 1.00895
Activity of water = 0.972
Ionic strength = 1.005e-03
Mass of water (kg) = 9.913e-01
Total alkalinity (eq/kg) = 2.301e-10
Total CO2 (mol/kg) = 1.654e+00
Temperature (deg C) = 100.00
Pressure (atm) = 607.13
Electrical balance (eq) = -2.282e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.100542e+02
Total O = 5.830724e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.005e-03 9.667e-04 -2.998 -3.015 -0.017 0.00
OH- 9.289e-10 8.919e-10 -9.032 -9.050 -0.018 -3.57
H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29
C(-4) 3.938e-25
CH4 3.938e-25 3.939e-25 -24.405 -24.405 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- 1.005e-03 9.654e-04 -2.998 -3.015 -0.017 25.19
CO3-2 1.399e-10 1.194e-10 -9.854 -9.923 -0.069 -1.88
H(0) 4.983e-14
H2 2.492e-14 2.492e-14 -13.604 -13.603 0.000 28.33
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.308 -46.308 0.000 32.23
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 607 atm)
CH4(g) -21.83 -24.40 -2.58 CH4
CO2(g) 2.00 0.22 -1.79 CO2 Pressure 593.2 atm, phi 0.452.
H2(g) -10.50 -13.60 -3.10 H2
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099.
O2(g) -42.88 -46.31 -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 = 2.991 Charge balance
pe = 2.023 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1289
Density (g/cm3) = 1.01163
Activity of water = 0.971
Ionic strength = 1.062e-03
Mass of water (kg) = 9.910e-01
Total alkalinity (eq/kg) = 2.308e-10
Total CO2 (mol/kg) = 1.708e+00
Temperature (deg C) = 100.00
Pressure (atm) = 697.15
Electrical balance (eq) = -2.287e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.100164e+02
Total O = 5.839406e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.062e-03 1.022e-03 -2.974 -2.991 -0.017 0.00
OH- 9.291e-10 8.914e-10 -9.032 -9.050 -0.018 -3.25
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 18.22
C(-4) 1.835e-25
CH4 1.835e-25 1.835e-25 -24.736 -24.736 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- 1.062e-03 1.020e-03 -2.974 -2.991 -0.018 25.48
CO3-2 1.507e-10 1.281e-10 -9.822 -9.893 -0.071 -1.19
H(0) 3.845e-14
H2 1.923e-14 1.923e-14 -13.716 -13.716 0.000 28.30
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.150 -46.149 0.000 32.03
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 697 atm)
CH4(g) -22.22 -24.74 -2.51 CH4
CO2(g) 2.00 0.23 -1.77 CO2 Pressure 681.2 atm, phi 0.452.
H2(g) -10.62 -13.72 -3.10 H2
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091.
O2(g) -42.67 -46.15 -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 = 2.964 Charge balance
pe = 1.983 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1372
Density (g/cm3) = 1.01447
Activity of water = 0.970
Ionic strength = 1.132e-03
Mass of water (kg) = 9.907e-01
Total alkalinity (eq/kg) = 2.306e-10
Total CO2 (mol/kg) = 1.752e+00
Temperature (deg C) = 100.00
Pressure (atm) = 805.91
Electrical balance (eq) = -2.284e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.099856e+02
Total O = 5.846488e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.132e-03 1.087e-03 -2.946 -2.964 -0.017 0.00
OH- 9.319e-10 8.932e-10 -9.031 -9.049 -0.018 -2.90
H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 18.15
C(-4) 5.808e-25
CH4 5.808e-25 5.809e-25 -24.236 -24.236 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- 1.132e-03 1.085e-03 -2.946 -2.964 -0.018 25.81
CO3-2 1.643e-10 1.391e-10 -9.784 -9.857 -0.072 -0.41
H(0) 4.732e-14
H2 2.366e-14 2.367e-14 -13.626 -13.626 0.000 28.27
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -46.410 -46.409 0.000 31.81
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 806 atm)
CH4(g) -21.80 -24.24 -2.44 CH4
CO2(g) 1.99 0.24 -1.75 CO2 Pressure 787.7 atm, phi 0.460.
H2(g) -10.53 -13.63 -3.10 H2
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085.
O2(g) -42.88 -46.41 -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 = 2.933 Charge balance
pe = 1.775 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1473
Density (g/cm3) = 1.01752
Activity of water = 0.970
Ionic strength = 1.215e-03
Mass of water (kg) = 9.905e-01
Total alkalinity (eq/kg) = 2.303e-10
Total CO2 (mol/kg) = 1.778e+00
Temperature (deg C) = 100.00
Pressure (atm) = 939.21
Electrical balance (eq) = -2.281e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 58
Total H = 1.099633e+02
Total O = 5.850479e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.215e-03 1.167e-03 -2.915 -2.933 -0.018 0.00
OH- 9.378e-10 8.978e-10 -9.028 -9.047 -0.019 -2.49
H2O 5.551e+01 9.697e-01 1.744 -0.013 0.000 18.05
C(-4) 4.243e-23
CH4 4.243e-23 4.244e-23 -22.372 -22.372 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- 1.215e-03 1.165e-03 -2.915 -2.934 -0.019 26.20
CO3-2 1.821e-10 1.535e-10 -9.740 -9.814 -0.074 0.49
H(0) 1.256e-13
H2 6.282e-14 6.283e-14 -13.202 -13.202 0.000 28.23
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -47.355 -47.354 0.000 31.55
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 939 atm)
CH4(g) -20.02 -22.37 -2.35 CH4
CO2(g) 1.98 0.25 -1.73 CO2 Pressure 918.5 atm, phi 0.476.
H2(g) -10.10 -13.20 -3.10 H2
H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080.
O2(g) -43.76 -47.35 -3.60 O2
Reaction step 27.
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: 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 = 2.898 Charge balance
pe = 1.820 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1599
Density (g/cm3) = 1.02086
Activity of water = 0.970
Ionic strength = 1.320e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 2.293e-10
Total CO2 (mol/kg) = 1.774e+00
Temperature (deg C) = 100.00
Pressure (atm) = 1106.10
Electrical balance (eq) = -2.271e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 36
Total H = 1.099517e+02
Total O = 5.849045e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.320e-03 1.266e-03 -2.879 -2.898 -0.018 0.00
OH- 9.479e-10 9.062e-10 -9.023 -9.043 -0.020 -2.01
H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 17.94
C(-4) 3.153e-23
CH4 3.153e-23 3.153e-23 -22.501 -22.501 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- 1.320e-03 1.264e-03 -2.879 -2.898 -0.019 26.64
CO3-2 2.061e-10 1.729e-10 -9.686 -9.762 -0.076 1.53
H(0) 1.036e-13
H2 5.182e-14 5.184e-14 -13.285 -13.285 0.000 28.19
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -47.308 -47.308 0.000 31.26
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 1106 atm)
CH4(g) -20.26 -22.50 -2.24 CH4
CO2(g) 1.95 0.25 -1.70 CO2 Pressure 1082.4 atm, phi 0.507.
H2(g) -10.18 -13.29 -3.10 H2
H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077.
O2(g) -43.63 -47.31 -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 = 2.856 Charge balance
pe = 1.808 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 100 oC) = 1762
Density (g/cm3) = 1.02462
Activity of water = 0.971
Ionic strength = 1.456e-03
Mass of water (kg) = 9.904e-01
Total alkalinity (eq/kg) = 2.278e-10
Total CO2 (mol/kg) = 1.720e+00
Temperature (deg C) = 100.00
Pressure (atm) = 1321.81
Electrical balance (eq) = -2.256e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 44
Total H = 1.099540e+02
Total O = 5.838493e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.456e-03 1.394e-03 -2.837 -2.856 -0.019 0.00
OH- 9.640e-10 9.201e-10 -9.016 -9.036 -0.020 -1.46
H2O 5.551e+01 9.707e-01 1.744 -0.013 0.000 17.81
C(-4) 7.032e-23
CH4 7.032e-23 7.035e-23 -22.153 -22.153 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- 1.456e-03 1.392e-03 -2.837 -2.856 -0.020 27.16
CO3-2 2.402e-10 2.002e-10 -9.620 -9.699 -0.079 2.74
H(0) 1.091e-13
H2 5.455e-14 5.457e-14 -13.263 -13.263 0.000 28.14
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -47.507 -47.506 0.000 30.92
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(373 K, 1322 atm)
CH4(g) -20.04 -22.15 -2.11 CH4
CO2(g) 1.91 0.24 -1.68 CO2 Pressure 1294.7 atm, phi 0.562.
H2(g) -10.16 -13.26 -3.10 H2
H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076.
O2(g) -43.72 -47.51 -3.78 O2
------------------
End of simulation.
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Reading input data for simulation 5.
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End of Run after 0.23 Seconds.
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