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10586 lines
434 KiB
Plaintext
10586 lines
434 KiB
Plaintext
Input file: ../examples/ex22
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Output file: ex22.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure
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with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
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SOLUTION 1
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GAS_PHASE 1
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fixed_volume
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CO2(g) 0
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H2O(g) 0
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REACTION
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CO2 1
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0 27*1
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INCREMENTAL_REACTIONS true
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USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
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-plot_tsv_file co2.tsv
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-axis_titles "Pressure, in atmospheres" "CO2 concentration, in moles per kilogram water"
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-axis_scale x_axis 0 500
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-axis_scale y_axis 0 2
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-connect_simulations false
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10 graph_x PR_P("CO2(g)")
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20 graph_y TOT("C(4)")
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-end
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USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
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-headings 25C
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-axis_titles "Molar volume of CO2 gas, in liters per mole" "CO2 pressure, in atmospheres"
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-axis_scale x_axis 0 1
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-axis_scale y_axis 0 500
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-connect_simulations false
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10 plot_xy gas_vm, gas_p symbol = None
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-end
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END
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-----
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TITLE
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-----
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Example 22.--Compare experimental CO2 solubilities at high CO2 pressure
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with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1.
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Pure water
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----------------------------Description of solution----------------------------
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pH = 7.000
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pe = 4.000
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Specific Conductance (uS/cm, 25 oC) = 0
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Density (g/cm3) = 0.99704
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Volume (L) = 1.00297
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Activity of water = 1.000
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Ionic strength = 1.007e-07
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.217e-09
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -1.217e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
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Iterations = 0
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Total H = 1.110124e+02
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Total O = 5.550622e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
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H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
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H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
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H(0) 1.416e-25
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H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(298 K, 1 atm)
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H2(g) -22.05 -25.15 -3.10 H2
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H2O(g) -1.50 0.00 1.50 H2O
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O2(g) -39.19 -42.08 -2.89 O2
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**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
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For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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-----------------------------------------
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Beginning of batch-reaction calculations.
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-----------------------------------------
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Reaction step 1.
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WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
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but is not in solution or other phases.
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Using solution 1.
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Using gas phase 1.
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Using reaction 1.
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Reaction 1.
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0.000e+00 moles of the following reaction have been added:
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Relative
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Reactant moles
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CO2 1.00000
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Relative
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Element moles
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C 1.00000
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O 2.00000
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-----------------------------------Gas phase-----------------------------------
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Total pressure: 0.03 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 7.78e+02 liters/mole
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P * Vm / RT: 0.99952 (Compressibility Factor Z)
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Moles in gas
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----------------------------------
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Component log P P phi Initial Final Delta
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CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00
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H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Pure water
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----------------------------Description of solution----------------------------
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pH = 7.000 Charge balance
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pe = 10.870 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 0
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Density (g/cm3) = 0.99700
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Volume (L) = 1.00299
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Activity of water = 1.000
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Ionic strength = 1.006e-07
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.217e-09
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.00
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Pressure (atm) = 0.03
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Electrical balance (eq) = -1.217e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
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Iterations = 15
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Total H = 1.110099e+02
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Total O = 5.550493e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
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H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
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H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
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H(0) 2.578e-39
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H2 1.289e-39 1.289e-39 -38.890 -38.890 0.000 28.61
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O(0) 5.019e-15
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O2 2.509e-15 2.509e-15 -14.600 -14.600 0.000 30.40
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(298 K, 0 atm)
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H2(g) -35.79 -38.89 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000
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O2(g) -11.71 -14.60 -2.89 O2
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**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
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For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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Reaction step 2.
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Using solution 1.
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Using gas phase 1.
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Using reaction 1.
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Reaction 1.
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1.000e+00 moles of the following reaction have been added:
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Relative
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Reactant moles
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CO2 1.00000
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Relative
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Element moles
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C 1.00000
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O 2.00000
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-----------------------------------Gas phase-----------------------------------
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Total pressure: 13.21 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 1.71e+00 liters/mole
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P * Vm / RT: 0.92376 (Compressibility Factor Z)
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Moles in gas
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----------------------------------
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Component log P P phi Initial Final Delta
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CO2(g) 1.12 1.318e+01 0.928 0.000e+00 5.830e-01 5.830e-01
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H2O(g) -1.45 3.585e-02 0.878 1.285e-03 1.586e-03 3.008e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 4.170e-01 4.170e-01
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----------------------------Description of solution----------------------------
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pH = 3.365 Charge balance
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pe = 14.447 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 171
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Density (g/cm3) = 1.00374
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Volume (L) = 1.03489
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Activity of water = 0.993
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Ionic strength = 4.416e-04
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.216e-09
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Total CO2 (mol/kg) = 4.170e-01
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Temperature (deg C) = 25.00
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Pressure (atm) = 13.21
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Electrical balance (eq) = -1.216e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 36
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Total H = 1.110093e+02
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Total O = 5.633861e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 4.416e-04 4.315e-04 -3.355 -3.365 -0.010 0.00
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OH- 2.413e-11 2.355e-11 -10.618 -10.628 -0.010 -4.07
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H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.06
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C(-4) 0.000e+00
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CH4 0.000e+00 0.000e+00 -118.490 -118.490 0.000 32.22
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C(4) 4.170e-01
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CO2 4.166e-01 4.166e-01 -0.380 -0.380 0.000 29.14
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HCO3- 4.416e-04 4.312e-04 -3.355 -3.365 -0.010 24.71
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CO3-2 5.233e-11 4.758e-11 -10.281 -10.323 -0.041 -5.42
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H(0) 3.314e-39
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H2 1.657e-39 1.657e-39 -38.781 -38.781 0.000 28.60
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O(0) 2.916e-15
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O2 1.458e-15 1.458e-15 -14.836 -14.836 0.000 30.38
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(298 K, 13 atm)
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CH4(g) -115.64 -118.49 -2.85 CH4
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CO2(g) 1.09 -0.38 -1.47 CO2 Pressure 13.2 atm, phi 0.928
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H2(g) -35.67 -38.78 -3.11 H2
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H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878
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O2(g) -11.94 -14.84 -2.90 O2
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**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
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For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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Reaction step 3.
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Using solution 1.
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Using gas phase 1.
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Using reaction 1.
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Reaction 1.
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1.000e+00 moles of the following reaction have been added:
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Relative
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Reactant moles
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CO2 1.00000
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Relative
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Element moles
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C 1.00000
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O 2.00000
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-----------------------------------Gas phase-----------------------------------
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Total pressure: 25.89 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 7.97e-01 liters/mole
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P * Vm / RT: 0.84361 (Compressibility Factor Z)
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Moles in gas
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----------------------------------
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Component log P P phi Initial Final Delta
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CO2(g) 1.41 2.585e+01 0.861 5.830e-01 1.252e+00 6.694e-01
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H2O(g) -1.38 4.127e-02 0.766 1.586e-03 1.999e-03 4.132e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 7.476e-01 7.476e-01
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----------------------------Description of solution----------------------------
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pH = 3.237 Charge balance
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pe = 2.249 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 230
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Density (g/cm3) = 1.00903
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Volume (L) = 1.05993
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Activity of water = 0.987
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Ionic strength = 5.953e-04
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.216e-09
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Total CO2 (mol/kg) = 7.476e-01
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Temperature (deg C) = 25.00
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Pressure (atm) = 25.89
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Electrical balance (eq) = -1.216e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 40
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Total H = 1.110084e+02
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Total O = 5.699933e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 5.953e-04 5.796e-04 -3.225 -3.237 -0.012 0.00
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OH- 1.813e-11 1.763e-11 -10.742 -10.754 -0.012 -4.02
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H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05
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C(-4) 2.352e-20
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CH4 2.352e-20 2.352e-20 -19.629 -19.629 0.000 32.22
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C(4) 7.476e-01
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CO2 7.470e-01 7.471e-01 -0.127 -0.127 0.000 29.20
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HCO3- 5.953e-04 5.792e-04 -3.225 -3.237 -0.012 24.73
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CO3-2 5.392e-11 4.832e-11 -10.268 -10.316 -0.048 -5.28
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H(0) 1.468e-14
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H2 7.342e-15 7.343e-15 -14.134 -14.134 0.000 28.59
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -64.146 -64.146 0.000 30.36
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(298 K, 26 atm)
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CH4(g) -16.77 -19.63 -2.86 CH4
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CO2(g) 1.35 -0.13 -1.47 CO2 Pressure 25.9 atm, phi 0.861
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H2(g) -11.02 -14.13 -3.11 H2
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H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766
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O2(g) -61.24 -64.15 -2.91 O2
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**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
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For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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Reaction step 4.
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Using solution 1.
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Using gas phase 1.
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Using reaction 1.
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Reaction 1.
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1.000e+00 moles of the following reaction have been added:
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Relative
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Reactant moles
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CO2 1.00000
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Relative
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Element moles
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C 1.00000
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O 2.00000
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-----------------------------------Gas phase-----------------------------------
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Total pressure: 37.44 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 4.98e-01 liters/mole
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P * Vm / RT: 0.76133 (Compressibility Factor Z)
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Moles in gas
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----------------------------------
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Component log P P phi Initial Final Delta
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CO2(g) 1.57 3.739e+01 0.802 1.252e+00 2.007e+00 7.549e-01
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H2O(g) -1.32 4.772e-02 0.665 1.999e-03 2.562e-03 5.624e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 9.928e-01 9.927e-01
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----------------------------Description of solution----------------------------
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pH = 3.174 Charge balance
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pe = 14.535 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 267
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Density (g/cm3) = 1.01296
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Volume (L) = 1.07832
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Activity of water = 0.983
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Ionic strength = 6.895e-04
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Mass of water (kg) = 9.999e-01
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Total alkalinity (eq/kg) = 1.216e-09
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Total CO2 (mol/kg) = 9.928e-01
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Temperature (deg C) = 25.00
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Pressure (atm) = 37.44
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Electrical balance (eq) = -1.216e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 38
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Total H = 1.110073e+02
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Total O = 5.748905e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 6.895e-04 6.701e-04 -3.161 -3.174 -0.012 0.00
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OH- 1.581e-11 1.534e-11 -10.801 -10.814 -0.013 -3.98
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H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04
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C(-4) 0.000e+00
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CH4 0.000e+00 0.000e+00 -117.292 -117.292 0.000 32.22
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C(4) 9.928e-01
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CO2 9.921e-01 9.922e-01 -0.003 -0.003 0.000 29.25
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HCO3- 6.895e-04 6.695e-04 -3.161 -3.174 -0.013 24.74
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CO3-2 5.511e-11 4.899e-11 -10.259 -10.310 -0.051 -5.15
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H(0) 5.193e-39
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H2 2.596e-39 2.597e-39 -38.586 -38.586 0.000 28.59
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O(0) 1.107e-15
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O2 5.534e-16 5.535e-16 -15.257 -15.257 0.000 30.35
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(298 K, 37 atm)
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CH4(g) -114.43 -117.29 -2.86 CH4
|
|
CO2(g) 1.48 -0.00 -1.48 CO2 Pressure 37.4 atm, phi 0.802
|
|
H2(g) -35.47 -38.59 -3.12 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665
|
|
O2(g) -12.34 -15.26 -2.91 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 47.25 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.52e-01 liters/mole
|
|
P * Vm / RT: 0.67956 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.67 4.720e+01 0.752 2.007e+00 2.839e+00 8.316e-01
|
|
H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.315e-03 7.534e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.161e+00 1.161e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.138 Charge balance
|
|
pe = 14.697 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 289
|
|
Density (g/cm3) = 1.01569
|
|
Volume (L) = 1.09084
|
|
Activity of water = 0.980
|
|
Ionic strength = 7.489e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.161e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 47.25
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.110058e+02
|
|
Total O = 5.782519e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.489e-04 7.270e-04 -3.126 -3.138 -0.013 0.00
|
|
OH- 1.467e-11 1.423e-11 -10.833 -10.847 -0.014 -3.94
|
|
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -118.247 -118.247 0.000 32.22
|
|
C(4) 1.161e+00
|
|
CO2 1.160e+00 1.161e+00 0.065 0.065 0.000 29.29
|
|
HCO3- 7.489e-04 7.264e-04 -3.126 -3.139 -0.013 24.75
|
|
CO3-2 5.602e-11 4.957e-11 -10.252 -10.305 -0.053 -5.05
|
|
H(0) 2.856e-39
|
|
H2 1.428e-39 1.428e-39 -38.845 -38.845 0.000 28.58
|
|
O(0) 3.563e-15
|
|
O2 1.782e-15 1.782e-15 -14.749 -14.749 0.000 30.33
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 47 atm)
|
|
|
|
CH4(g) -115.38 -118.25 -2.87 CH4
|
|
CO2(g) 1.55 0.06 -1.49 CO2 Pressure 47.2 atm, phi 0.752
|
|
H2(g) -35.72 -38.85 -3.12 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578
|
|
O2(g) -11.83 -14.75 -2.92 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 54.94 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.68e-01 liters/mole
|
|
P * Vm / RT: 0.60090 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.74 5.487e+01 0.713 2.839e+00 3.733e+00 8.937e-01
|
|
H2O(g) -1.20 6.325e-02 0.506 3.315e-03 4.302e-03 9.868e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.268e+00 1.267e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.118 Charge balance
|
|
pe = 14.828 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 303
|
|
Density (g/cm3) = 1.01745
|
|
Volume (L) = 1.09865
|
|
Activity of water = 0.978
|
|
Ionic strength = 7.851e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.268e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 54.94
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.110038e+02
|
|
Total O = 5.803687e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.851e-04 7.616e-04 -3.105 -3.118 -0.013 0.00
|
|
OH- 1.409e-11 1.365e-11 -10.851 -10.865 -0.014 -3.91
|
|
H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.092 -119.092 0.000 32.22
|
|
C(4) 1.268e+00
|
|
CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 29.32
|
|
HCO3- 7.851e-04 7.609e-04 -3.105 -3.119 -0.014 24.76
|
|
CO3-2 5.669e-11 5.003e-11 -10.246 -10.301 -0.054 -4.97
|
|
H(0) 1.706e-39
|
|
H2 8.530e-40 8.532e-40 -39.069 -39.069 0.000 28.58
|
|
O(0) 9.788e-15
|
|
O2 4.894e-15 4.895e-15 -14.310 -14.310 0.000 30.32
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 55 atm)
|
|
|
|
CH4(g) -116.22 -119.09 -2.87 CH4
|
|
CO2(g) 1.59 0.10 -1.49 CO2 Pressure 54.9 atm, phi 0.713
|
|
H2(g) -35.94 -39.07 -3.13 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506
|
|
O2(g) -11.39 -14.31 -2.92 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 60.35 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.14e-01 liters/mole
|
|
P * Vm / RT: 0.52740 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.78 6.028e+01 0.684 3.733e+00 4.672e+00 9.393e-01
|
|
H2O(g) -1.14 7.177e-02 0.447 4.302e-03 5.562e-03 1.260e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.328e+00 1.328e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.107 Charge balance
|
|
pe = 14.789 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 311
|
|
Density (g/cm3) = 1.01848
|
|
Volume (L) = 1.10305
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.056e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.328e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 60.35
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.110013e+02
|
|
Total O = 5.815699e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.056e-04 7.812e-04 -3.094 -3.107 -0.013 0.00
|
|
OH- 1.379e-11 1.335e-11 -10.860 -10.874 -0.014 -3.89
|
|
H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -118.680 -118.680 0.000 32.22
|
|
C(4) 1.328e+00
|
|
CO2 1.328e+00 1.328e+00 0.123 0.123 0.000 29.34
|
|
HCO3- 8.056e-04 7.805e-04 -3.094 -3.108 -0.014 24.77
|
|
CO3-2 5.714e-11 5.035e-11 -10.243 -10.298 -0.055 -4.91
|
|
H(0) 2.128e-39
|
|
H2 1.064e-39 1.064e-39 -38.973 -38.973 0.000 28.58
|
|
O(0) 6.210e-15
|
|
O2 3.105e-15 3.105e-15 -14.508 -14.508 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 60 atm)
|
|
|
|
CH4(g) -115.80 -118.68 -2.88 CH4
|
|
CO2(g) 1.62 0.12 -1.49 CO2 Pressure 60.3 atm, phi 0.684
|
|
H2(g) -35.84 -38.97 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447
|
|
O2(g) -11.58 -14.51 -2.92 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 63.63 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.77e-01 liters/mole
|
|
P * Vm / RT: 0.46038 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.80 6.355e+01 0.666 4.672e+00 5.642e+00 9.701e-01
|
|
H2O(g) -1.10 8.035e-02 0.400 5.562e-03 7.133e-03 1.571e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.358e+00 1.358e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.102 Charge balance
|
|
pe = 14.584 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 315
|
|
Density (g/cm3) = 1.01902
|
|
Volume (L) = 1.10518
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.158e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.358e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 63.63
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.109982e+02
|
|
Total O = 5.821529e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.158e-04 7.910e-04 -3.088 -3.102 -0.013 0.00
|
|
OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.88
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -116.989 -116.989 0.000 32.22
|
|
C(4) 1.358e+00
|
|
CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 29.36
|
|
HCO3- 8.158e-04 7.902e-04 -3.088 -3.102 -0.014 24.77
|
|
CO3-2 5.741e-11 5.054e-11 -10.241 -10.296 -0.055 -4.88
|
|
H(0) 5.584e-39
|
|
H2 2.792e-39 2.793e-39 -38.554 -38.554 0.000 28.58
|
|
O(0) 8.943e-16
|
|
O2 4.471e-16 4.472e-16 -15.350 -15.349 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 64 atm)
|
|
|
|
CH4(g) -114.11 -116.99 -2.88 CH4
|
|
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 63.5 atm, phi 0.666
|
|
H2(g) -35.42 -38.55 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400
|
|
O2(g) -12.42 -15.35 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 9.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.06 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.51e-01 liters/mole
|
|
P * Vm / RT: 0.40047 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.497e+01 0.658 5.642e+00 6.631e+00 9.892e-01
|
|
H2O(g) -1.05 8.865e-02 0.363 7.133e-03 9.048e-03 1.915e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.369e+00 1.369e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 16.183 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01922
|
|
Volume (L) = 1.10592
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.196e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.369e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.06
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 61
|
|
Total H = 1.109943e+02
|
|
Total O = 5.823499e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.196e-04 7.946e-04 -3.086 -3.100 -0.013 0.00
|
|
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.759 -129.758 0.000 32.22
|
|
C(4) 1.369e+00
|
|
CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 29.36
|
|
HCO3- 8.196e-04 7.938e-04 -3.086 -3.100 -0.014 24.77
|
|
CO3-2 5.752e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.176e-09
|
|
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.658
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.20 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.31e-01 liters/mole
|
|
P * Vm / RT: 0.34873 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.510e+01 0.657 6.631e+00 7.630e+00 9.992e-01
|
|
H2O(g) -1.01 9.666e-02 0.333 9.048e-03 1.133e-02 2.281e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.370e+00 1.370e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 16.183 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01924
|
|
Volume (L) = 1.10593
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.199e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.370e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.20
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 7
|
|
Total H = 1.109898e+02
|
|
Total O = 5.823440e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.199e-04 7.949e-04 -3.086 -3.100 -0.013 0.00
|
|
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.758 -129.758 0.000 32.22
|
|
C(4) 1.370e+00
|
|
CO2 1.369e+00 1.369e+00 0.136 0.137 0.000 29.36
|
|
HCO3- 8.199e-04 7.941e-04 -3.086 -3.100 -0.014 24.77
|
|
CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.176e-09
|
|
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.16e-01 liters/mole
|
|
P * Vm / RT: 0.30820 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.508e+01 0.657 7.630e+00 8.631e+00 1.001e+00
|
|
H2O(g) -0.98 1.053e-01 0.305 1.133e-02 1.397e-02 2.638e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.370e+00 1.369e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 16.183 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01923
|
|
Volume (L) = 1.10584
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.197e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.370e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.19
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 7
|
|
Total H = 1.109845e+02
|
|
Total O = 5.823052e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.197e-04 7.948e-04 -3.086 -3.100 -0.013 0.00
|
|
OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.759 -129.758 0.000 32.22
|
|
C(4) 1.370e+00
|
|
CO2 1.369e+00 1.369e+00 0.136 0.136 0.000 29.36
|
|
HCO3- 8.197e-04 7.940e-04 -3.086 -3.100 -0.014 24.77
|
|
CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.176e-09
|
|
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.305
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.17 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.04e-01 liters/mole
|
|
P * Vm / RT: 0.27605 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.506e+01 0.657 8.631e+00 9.632e+00 1.001e+00
|
|
H2O(g) -0.94 1.148e-01 0.280 1.397e-02 1.700e-02 3.028e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.368e+00 1.368e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 16.183 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01921
|
|
Volume (L) = 1.10568
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.193e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.368e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.17
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 7
|
|
Total H = 1.109784e+02
|
|
Total O = 5.822472e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.193e-04 7.944e-04 -3.087 -3.100 -0.013 0.00
|
|
OH- 1.361e-11 1.318e-11 -10.866 -10.880 -0.014 -3.87
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.759 -129.759 0.000 32.22
|
|
C(4) 1.368e+00
|
|
CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 29.36
|
|
HCO3- 8.193e-04 7.936e-04 -3.087 -3.100 -0.014 24.77
|
|
CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.176e-09
|
|
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.39e-02 liters/mole
|
|
P * Vm / RT: 0.24994 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.503e+01 0.656 9.632e+00 1.063e+01 1.002e+00
|
|
H2O(g) -0.90 1.251e-01 0.257 1.700e-02 2.045e-02 3.460e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.366e+00 1.366e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 16.182 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01918
|
|
Volume (L) = 1.10546
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.187e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.366e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.15
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 7
|
|
Total H = 1.109715e+02
|
|
Total O = 5.821720e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.187e-04 7.938e-04 -3.087 -3.100 -0.013 0.00
|
|
OH- 1.362e-11 1.319e-11 -10.866 -10.880 -0.014 -3.87
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.760 -129.760 0.000 32.22
|
|
C(4) 1.366e+00
|
|
CO2 1.365e+00 1.366e+00 0.135 0.135 0.000 29.36
|
|
HCO3- 8.187e-04 7.930e-04 -3.087 -3.101 -0.014 24.77
|
|
CO3-2 5.752e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.176e-09
|
|
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.656
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.58e-02 liters/mole
|
|
P * Vm / RT: 0.22830 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.500e+01 0.655 1.063e+01 1.164e+01 1.002e+00
|
|
H2O(g) -0.87 1.362e-01 0.236 2.045e-02 2.439e-02 3.930e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.364e+00 1.363e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 16.182 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01915
|
|
Volume (L) = 1.10521
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.181e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.364e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.14
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 7
|
|
Total H = 1.109637e+02
|
|
Total O = 5.820857e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.180e-04 7.932e-04 -3.087 -3.101 -0.013 0.00
|
|
OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.87
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.760 -129.760 0.000 32.22
|
|
C(4) 1.364e+00
|
|
CO2 1.363e+00 1.363e+00 0.135 0.135 0.000 29.36
|
|
HCO3- 8.181e-04 7.924e-04 -3.087 -3.101 -0.014 24.77
|
|
CO3-2 5.752e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.176e-09
|
|
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 65.0 atm, phi 0.655
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.12 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.89e-02 liters/mole
|
|
P * Vm / RT: 0.21010 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.497e+01 0.655 1.164e+01 1.264e+01 1.002e+00
|
|
H2O(g) -0.83 1.482e-01 0.217 2.439e-02 2.882e-02 4.439e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.362e+00 1.361e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 16.182 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01912
|
|
Volume (L) = 1.10496
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.174e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.362e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.12
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 7
|
|
Total H = 1.109548e+02
|
|
Total O = 5.819957e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.174e-04 7.926e-04 -3.088 -3.101 -0.013 0.00
|
|
OH- 1.365e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22
|
|
C(4) 1.362e+00
|
|
CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 29.36
|
|
HCO3- 8.174e-04 7.918e-04 -3.088 -3.101 -0.014 24.77
|
|
CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.177e-09
|
|
O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 65.0 atm, phi 0.655
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.10 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.31e-02 liters/mole
|
|
P * Vm / RT: 0.19457 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.493e+01 0.654 1.264e+01 1.364e+01 1.002e+00
|
|
H2O(g) -0.79 1.609e-01 0.200 2.882e-02 3.381e-02 4.983e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.360e+00 1.359e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 16.181 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 315
|
|
Density (g/cm3) = 1.01910
|
|
Volume (L) = 1.10473
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.169e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.360e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.10
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 7
|
|
Total H = 1.109448e+02
|
|
Total O = 5.819096e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.169e-04 7.921e-04 -3.088 -3.101 -0.013 0.00
|
|
OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.87
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22
|
|
C(4) 1.360e+00
|
|
CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 29.36
|
|
HCO3- 8.169e-04 7.913e-04 -3.088 -3.102 -0.014 24.77
|
|
CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.177e-09
|
|
O2 1.088e-09 1.089e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.07 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.81e-02 liters/mole
|
|
P * Vm / RT: 0.18117 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.490e+01 0.654 1.364e+01 1.464e+01 1.001e+00
|
|
H2O(g) -0.76 1.745e-01 0.184 3.381e-02 3.937e-02 5.560e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.359e+00 1.358e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 16.181 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 315
|
|
Density (g/cm3) = 1.01909
|
|
Volume (L) = 1.10456
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.166e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.359e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.07
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 7
|
|
Total H = 1.109337e+02
|
|
Total O = 5.818351e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.166e-04 7.918e-04 -3.088 -3.101 -0.013 0.00
|
|
OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.87
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22
|
|
C(4) 1.359e+00
|
|
CO2 1.358e+00 1.359e+00 0.133 0.133 0.000 29.36
|
|
HCO3- 8.166e-04 7.910e-04 -3.088 -3.102 -0.014 24.77
|
|
CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58
|
|
O(0) 2.177e-09
|
|
O2 1.088e-09 1.089e-09 -8.963 -8.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654
|
|
H2(g) -38.61 -41.75 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184
|
|
O2(g) -6.04 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 70.61 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.38e-02 liters/mole
|
|
P * Vm / RT: 0.18412 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.85 7.041e+01 0.612 1.464e+01 1.563e+01 9.891e-01
|
|
H2O(g) -0.69 2.034e-01 0.159 3.937e-02 4.516e-02 5.797e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.370e+00 1.369e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 16.184 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01945
|
|
Volume (L) = 1.10506
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.221e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.370e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 70.61
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 11
|
|
Total H = 1.109221e+02
|
|
Total O = 5.819959e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.221e-04 7.970e-04 -3.085 -3.099 -0.013 0.00
|
|
OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.85
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22
|
|
C(4) 1.370e+00
|
|
CO2 1.370e+00 1.370e+00 0.137 0.137 0.000 29.39
|
|
HCO3- 8.221e-04 7.962e-04 -3.085 -3.099 -0.014 24.78
|
|
CO3-2 5.791e-11 5.096e-11 -10.237 -10.293 -0.055 -4.81
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.751 -41.750 0.000 28.57
|
|
O(0) 2.177e-09
|
|
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 71 atm)
|
|
|
|
CH4(g) -126.88 -129.76 -2.88 CH4
|
|
CO2(g) 1.63 0.14 -1.50 CO2 Pressure 70.4 atm, phi 0.612
|
|
H2(g) -38.61 -41.75 -3.14 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159
|
|
O2(g) -6.03 -8.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 80.46 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.00e-02 liters/mole
|
|
P * Vm / RT: 0.19734 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.90 8.021e+01 0.551 1.563e+01 1.661e+01 9.823e-01
|
|
H2O(g) -0.61 2.476e-01 0.131 4.516e-02 5.128e-02 6.113e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.388e+00 1.387e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.094 Charge balance
|
|
pe = 16.189 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 321
|
|
Density (g/cm3) = 1.02007
|
|
Volume (L) = 1.10590
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.312e-04
|
|
Mass of water (kg) = 9.991e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.388e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 80.46
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 11
|
|
Total H = 1.109099e+02
|
|
Total O = 5.822882e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.312e-04 8.058e-04 -3.080 -3.094 -0.013 0.00
|
|
OH- 1.360e-11 1.317e-11 -10.866 -10.881 -0.014 -3.82
|
|
H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.01
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22
|
|
C(4) 1.388e+00
|
|
CO2 1.387e+00 1.388e+00 0.142 0.142 0.000 29.43
|
|
HCO3- 8.312e-04 8.050e-04 -3.080 -3.094 -0.014 24.79
|
|
CO3-2 5.862e-11 5.156e-11 -10.232 -10.288 -0.056 -4.71
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.755 -41.755 0.000 28.57
|
|
O(0) 2.177e-09
|
|
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.28
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 80 atm)
|
|
|
|
CH4(g) -126.87 -129.76 -2.89 CH4
|
|
CO2(g) 1.65 0.14 -1.50 CO2 Pressure 80.2 atm, phi 0.551
|
|
H2(g) -38.61 -41.76 -3.14 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131
|
|
O2(g) -6.03 -8.96 -2.94 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 94.76 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.67e-02 liters/mole
|
|
P * Vm / RT: 0.21947 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.445e+01 0.484 1.661e+01 1.759e+01 9.768e-01
|
|
H2O(g) -0.51 3.098e-01 0.106 5.128e-02 5.770e-02 6.419e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.412e+00 1.410e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.087 Charge balance
|
|
pe = 16.195 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 326
|
|
Density (g/cm3) = 1.02093
|
|
Volume (L) = 1.10696
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.438e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.412e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 94.76
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 13
|
|
Total H = 1.108970e+02
|
|
Total O = 5.826871e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.438e-04 8.178e-04 -3.074 -3.087 -0.014 0.00
|
|
OH- 1.357e-11 1.313e-11 -10.867 -10.882 -0.014 -3.77
|
|
H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22
|
|
C(4) 1.412e+00
|
|
CO2 1.411e+00 1.411e+00 0.149 0.150 0.000 29.49
|
|
HCO3- 8.438e-04 8.170e-04 -3.074 -3.088 -0.014 24.80
|
|
CO3-2 5.966e-11 5.243e-11 -10.224 -10.280 -0.056 -4.56
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.762 -41.762 0.000 28.56
|
|
O(0) 2.178e-09
|
|
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 95 atm)
|
|
|
|
CH4(g) -126.86 -129.76 -2.90 CH4
|
|
CO2(g) 1.66 0.15 -1.51 CO2 Pressure 94.5 atm, phi 0.484
|
|
H2(g) -38.61 -41.76 -3.15 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106
|
|
O2(g) -6.02 -8.96 -2.94 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 114.55 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.37e-02 liters/mole
|
|
P * Vm / RT: 0.25138 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.142e+02 0.419 1.759e+01 1.856e+01 9.711e-01
|
|
H2O(g) -0.40 3.957e-01 0.084 5.770e-02 6.435e-02 6.649e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.441e+00 1.439e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.079 Charge balance
|
|
pe = 16.203 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 332
|
|
Density (g/cm3) = 1.02206
|
|
Volume (L) = 1.10824
|
|
Activity of water = 0.975
|
|
Ionic strength = 8.604e-04
|
|
Mass of water (kg) = 9.988e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.441e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 114.55
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 11
|
|
Total H = 1.108837e+02
|
|
Total O = 5.831992e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.604e-04 8.337e-04 -3.065 -3.079 -0.014 0.00
|
|
OH- 1.354e-11 1.310e-11 -10.868 -10.883 -0.014 -3.70
|
|
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22
|
|
C(4) 1.441e+00
|
|
CO2 1.440e+00 1.440e+00 0.158 0.158 0.000 29.56
|
|
HCO3- 8.604e-04 8.328e-04 -3.065 -3.079 -0.014 24.82
|
|
CO3-2 6.111e-11 5.364e-11 -10.214 -10.270 -0.057 -4.37
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.771 -41.771 0.000 28.55
|
|
O(0) 2.178e-09
|
|
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.24
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 115 atm)
|
|
|
|
CH4(g) -126.85 -129.76 -2.91 CH4
|
|
CO2(g) 1.68 0.16 -1.52 CO2 Pressure 114.2 atm, phi 0.419
|
|
H2(g) -38.61 -41.77 -3.16 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084
|
|
O2(g) -6.01 -8.96 -2.95 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 141.05 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.10e-02 liters/mole
|
|
P * Vm / RT: 0.29419 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.15 1.405e+02 0.360 1.856e+01 1.953e+01 9.650e-01
|
|
H2O(g) -0.29 5.120e-01 0.066 6.435e-02 7.113e-02 6.786e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.476e+00 1.474e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.068 Charge balance
|
|
pe = 16.213 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 340
|
|
Density (g/cm3) = 1.02353
|
|
Volume (L) = 1.10972
|
|
Activity of water = 0.975
|
|
Ionic strength = 8.818e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.476e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 141.05
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 15
|
|
Total H = 1.108702e+02
|
|
Total O = 5.838306e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.818e-04 8.542e-04 -3.055 -3.068 -0.014 0.00
|
|
OH- 1.352e-11 1.307e-11 -10.869 -10.884 -0.015 -3.61
|
|
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.96
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.765 -129.764 0.000 32.22
|
|
C(4) 1.476e+00
|
|
CO2 1.475e+00 1.475e+00 0.169 0.169 0.000 29.67
|
|
HCO3- 8.818e-04 8.532e-04 -3.055 -3.069 -0.014 24.85
|
|
CO3-2 6.307e-11 5.529e-11 -10.200 -10.257 -0.057 -4.11
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.784 -41.783 0.000 28.54
|
|
O(0) 2.178e-09
|
|
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.20
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 141 atm)
|
|
|
|
CH4(g) -126.84 -129.76 -2.92 CH4
|
|
CO2(g) 1.70 0.17 -1.54 CO2 Pressure 140.5 atm, phi 0.360
|
|
H2(g) -38.61 -41.78 -3.17 H2
|
|
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066
|
|
O2(g) -6.00 -8.96 -2.97 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 175.72 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.86e-02 liters/mole
|
|
P * Vm / RT: 0.34929 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.24 1.751e+02 0.310 1.953e+01 2.048e+01 9.588e-01
|
|
H2O(g) -0.18 6.661e-01 0.052 7.113e-02 7.794e-02 6.809e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.517e+00 1.515e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.055 Charge balance
|
|
pe = 16.225 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 351
|
|
Density (g/cm3) = 1.02537
|
|
Volume (L) = 1.11134
|
|
Activity of water = 0.974
|
|
Ionic strength = 9.089e-04
|
|
Mass of water (kg) = 9.986e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.517e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 175.72
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 15
|
|
Total H = 1.108566e+02
|
|
Total O = 5.845859e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.089e-04 8.801e-04 -3.041 -3.055 -0.014 0.00
|
|
OH- 1.351e-11 1.306e-11 -10.869 -10.884 -0.015 -3.49
|
|
H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 17.93
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.769 -129.769 0.000 32.22
|
|
C(4) 1.517e+00
|
|
CO2 1.516e+00 1.517e+00 0.181 0.181 0.000 29.80
|
|
HCO3- 9.089e-04 8.791e-04 -3.041 -3.056 -0.014 24.88
|
|
CO3-2 6.568e-11 5.748e-11 -10.183 -10.240 -0.058 -3.77
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.800 -41.800 0.000 28.53
|
|
O(0) 2.178e-09
|
|
O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.15
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 176 atm)
|
|
|
|
CH4(g) -126.83 -129.77 -2.94 CH4
|
|
CO2(g) 1.73 0.18 -1.55 CO2 Pressure 175.1 atm, phi 0.310
|
|
H2(g) -38.61 -41.80 -3.19 H2
|
|
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052
|
|
O2(g) -5.98 -8.96 -2.99 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 220.33 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.65e-02 liters/mole
|
|
P * Vm / RT: 0.41844 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.195e+02 0.270 2.048e+01 2.144e+01 9.526e-01
|
|
H2O(g) -0.06 8.665e-01 0.041 7.794e-02 8.464e-02 6.697e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.565e+00 1.563e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.040 Charge balance
|
|
pe = 16.240 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 364
|
|
Density (g/cm3) = 1.02764
|
|
Volume (L) = 1.11306
|
|
Activity of water = 0.973
|
|
Ionic strength = 9.430e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.565e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 220.33
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.108432e+02
|
|
Total O = 5.854676e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.430e-04 9.126e-04 -3.026 -3.040 -0.014 0.00
|
|
OH- 1.352e-11 1.306e-11 -10.869 -10.884 -0.015 -3.34
|
|
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.89
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.777 -129.777 0.000 32.22
|
|
C(4) 1.565e+00
|
|
CO2 1.564e+00 1.564e+00 0.194 0.194 0.000 29.97
|
|
HCO3- 9.430e-04 9.116e-04 -3.026 -3.040 -0.015 24.92
|
|
CO3-2 6.911e-11 6.036e-11 -10.160 -10.219 -0.059 -3.36
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.820 -41.820 0.000 28.51
|
|
O(0) 2.179e-09
|
|
O2 1.089e-09 1.090e-09 -8.963 -8.963 0.000 30.09
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 220 atm)
|
|
|
|
CH4(g) -126.81 -129.78 -2.97 CH4
|
|
CO2(g) 1.77 0.19 -1.58 CO2 Pressure 219.5 atm, phi 0.270
|
|
H2(g) -38.61 -41.82 -3.21 H2
|
|
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041
|
|
O2(g) -5.95 -8.96 -3.01 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 277.08 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.45e-02 liters/mole
|
|
P * Vm / RT: 0.50390 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.760e+02 0.238 2.144e+01 2.238e+01 9.465e-01
|
|
H2O(g) 0.05 1.123e+00 0.033 8.464e-02 9.107e-02 6.427e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.619e+00 1.616e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.021 Charge balance
|
|
pe = 16.258 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 380
|
|
Density (g/cm3) = 1.03040
|
|
Volume (L) = 1.11480
|
|
Activity of water = 0.972
|
|
Ionic strength = 9.856e-04
|
|
Mass of water (kg) = 9.983e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.619e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 277.08
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.108303e+02
|
|
Total O = 5.864733e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.856e-04 9.534e-04 -3.006 -3.021 -0.014 0.00
|
|
OH- 1.355e-11 1.309e-11 -10.868 -10.883 -0.015 -3.16
|
|
H2O 5.551e+01 9.725e-01 1.744 -0.012 0.000 17.85
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.789 -129.789 0.000 32.22
|
|
C(4) 1.619e+00
|
|
CO2 1.618e+00 1.618e+00 0.209 0.209 0.000 30.18
|
|
HCO3- 9.856e-04 9.522e-04 -3.006 -3.021 -0.015 24.98
|
|
CO3-2 7.359e-11 6.411e-11 -10.133 -10.193 -0.060 -2.84
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.847 -41.846 0.000 28.48
|
|
O(0) 2.179e-09
|
|
O2 1.089e-09 1.090e-09 -8.963 -8.963 0.000 30.02
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 277 atm)
|
|
|
|
CH4(g) -126.79 -129.79 -3.00 CH4
|
|
CO2(g) 1.82 0.21 -1.61 CO2 Pressure 276.0 atm, phi 0.238
|
|
H2(g) -38.61 -41.85 -3.24 H2
|
|
H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033
|
|
O2(g) -5.92 -8.96 -3.04 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 348.75 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.27e-02 liters/mole
|
|
P * Vm / RT: 0.60859 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.54 3.473e+02 0.215 2.238e+01 2.332e+01 9.410e-01
|
|
H2O(g) 0.16 1.445e+00 0.027 9.107e-02 9.704e-02 5.974e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.678e+00 1.675e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.998 Charge balance
|
|
pe = 16.279 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 401
|
|
Density (g/cm3) = 1.03372
|
|
Volume (L) = 1.11642
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.039e-03
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.678e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 348.75
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 18
|
|
Total H = 1.108184e+02
|
|
Total O = 5.875930e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.039e-03 1.004e-03 -2.983 -2.998 -0.015 0.00
|
|
OH- 1.362e-11 1.314e-11 -10.866 -10.881 -0.016 -2.93
|
|
H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.80
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.806 -129.806 0.000 32.22
|
|
C(4) 1.678e+00
|
|
CO2 1.677e+00 1.677e+00 0.225 0.225 0.000 30.43
|
|
HCO3- 1.039e-03 1.003e-03 -2.983 -2.999 -0.015 25.04
|
|
CO3-2 7.943e-11 6.899e-11 -10.100 -10.161 -0.061 -2.20
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.880 -41.879 0.000 28.46
|
|
O(0) 2.179e-09
|
|
O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 349 atm)
|
|
|
|
CH4(g) -126.76 -129.81 -3.04 CH4
|
|
CO2(g) 1.87 0.22 -1.65 CO2 Pressure 347.3 atm, phi 0.215
|
|
H2(g) -38.60 -41.88 -3.28 H2
|
|
H2O(g) -1.41 -0.01 1.39 H2O Pressure 1.4 atm, phi 0.027
|
|
O2(g) -5.89 -8.96 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 438.95 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.10e-02 liters/mole
|
|
P * Vm / RT: 0.73638 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.64 4.371e+02 0.200 2.332e+01 2.426e+01 9.368e-01
|
|
H2O(g) 0.27 1.844e+00 0.023 9.704e-02 1.024e-01 5.311e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.742e+00 1.738e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.971 Charge balance
|
|
pe = 16.304 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 426
|
|
Density (g/cm3) = 1.03768
|
|
Volume (L) = 1.11773
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.107e-03
|
|
Mass of water (kg) = 9.981e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.742e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 438.95
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108077e+02
|
|
Total O = 5.888039e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.107e-03 1.069e-03 -2.956 -2.971 -0.015 0.00
|
|
OH- 1.374e-11 1.324e-11 -10.862 -10.878 -0.016 -2.67
|
|
H2O 5.551e+01 9.704e-01 1.744 -0.013 0.000 17.73
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.830 -129.830 0.000 32.22
|
|
C(4) 1.742e+00
|
|
CO2 1.740e+00 1.741e+00 0.241 0.241 0.000 30.72
|
|
HCO3- 1.107e-03 1.067e-03 -2.956 -2.972 -0.016 25.12
|
|
CO3-2 8.707e-11 7.535e-11 -10.060 -10.123 -0.063 -1.44
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.921 -41.921 0.000 28.42
|
|
O(0) 2.179e-09
|
|
O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 439 atm)
|
|
|
|
CH4(g) -126.74 -129.83 -3.09 CH4
|
|
CO2(g) 1.94 0.24 -1.70 CO2 Pressure 437.1 atm, phi 0.200
|
|
H2(g) -38.60 -41.92 -3.32 H2
|
|
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.8 atm, phi 0.023
|
|
O2(g) -5.84 -8.96 -3.12 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 552.61 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.95e-02 liters/mole
|
|
P * Vm / RT: 0.89263 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.503e+02 0.191 2.426e+01 2.520e+01 9.349e-01
|
|
H2O(g) 0.37 2.331e+00 0.019 1.024e-01 1.068e-01 4.402e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.807e+00 1.803e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.939 Charge balance
|
|
pe = 16.333 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 459
|
|
Density (g/cm3) = 1.04238
|
|
Volume (L) = 1.11843
|
|
Activity of water = 0.969
|
|
Ionic strength = 1.193e-03
|
|
Mass of water (kg) = 9.981e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.807e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 552.61
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.107989e+02
|
|
Total O = 5.900625e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.193e-03 1.151e-03 -2.923 -2.939 -0.016 0.00
|
|
OH- 1.390e-11 1.338e-11 -10.857 -10.874 -0.017 -2.35
|
|
H2O 5.551e+01 9.693e-01 1.744 -0.014 0.000 17.65
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -129.863 -129.862 0.000 32.22
|
|
C(4) 1.807e+00
|
|
CO2 1.806e+00 1.806e+00 0.257 0.257 0.000 31.07
|
|
HCO3- 1.193e-03 1.149e-03 -2.923 -2.940 -0.016 25.22
|
|
CO3-2 9.713e-11 8.369e-11 -10.013 -10.077 -0.065 -0.53
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.973 -41.973 0.000 28.38
|
|
O(0) 2.180e-09
|
|
O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.71
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 553 atm)
|
|
|
|
CH4(g) -126.70 -129.86 -3.16 CH4
|
|
CO2(g) 2.02 0.26 -1.77 CO2 Pressure 550.3 atm, phi 0.191
|
|
H2(g) -38.59 -41.97 -3.38 H2
|
|
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019
|
|
O2(g) -5.78 -8.96 -3.18 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 2.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 2
|
|
50
|
|
USER_GRAPH 2
|
|
-headings 50C
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 0.12 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.18e+02 liters/mole
|
|
P * Vm / RT: 0.99847 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 0.191 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.632 Charge balance
|
|
pe = 9.262 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 0
|
|
Density (g/cm3) = 0.98799
|
|
Volume (L) = 1.01207
|
|
Activity of water = 1.000
|
|
Ionic strength = 2.341e-07
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 0.12
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26
|
|
Iterations = 15
|
|
Total H = 1.110033e+02
|
|
Total O = 5.550163e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83
|
|
H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23
|
|
H(0) 1.838e-35
|
|
H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59
|
|
O(0) 2.744e-15
|
|
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 0 atm)
|
|
|
|
H2(g) -31.90 -35.04 -3.14 H2
|
|
H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998
|
|
O2(g) -11.83 -14.86 -3.03 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 17.05 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.44e+00 liters/mole
|
|
P * Vm / RT: 0.92366 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.23 1.691e+01 0.928 0.000e+00 6.903e-01 6.903e-01
|
|
H2O(g) -0.85 1.399e-01 0.873 4.591e-03 5.712e-03 1.120e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 3.097e-01 3.097e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.396 Charge balance
|
|
pe = 12.513 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 260
|
|
Density (g/cm3) = 0.99462
|
|
Volume (L) = 1.03427
|
|
Activity of water = 0.995
|
|
Ionic strength = 4.110e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 3.097e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 17.05
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.110010e+02
|
|
Total O = 5.611990e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.110e-04 4.014e-04 -3.386 -3.396 -0.010 0.00
|
|
OH- 1.409e-10 1.375e-10 -9.851 -9.862 -0.011 -3.83
|
|
H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.22
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -106.641 -106.641 0.000 32.22
|
|
C(4) 3.097e-01
|
|
CO2 3.093e-01 3.094e-01 -0.510 -0.510 0.000 24.93
|
|
HCO3- 4.110e-04 4.012e-04 -3.386 -3.397 -0.010 25.77
|
|
CO3-2 7.507e-11 6.819e-11 -10.125 -10.166 -0.042 -5.97
|
|
H(0) 1.680e-35
|
|
H2 8.399e-36 8.400e-36 -35.076 -35.076 0.000 28.58
|
|
O(0) 3.148e-15
|
|
O2 1.574e-15 1.574e-15 -14.803 -14.803 0.000 31.89
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 17 atm)
|
|
|
|
CH4(g) -103.64 -106.64 -3.00 CH4
|
|
CO2(g) 1.20 -0.51 -1.71 CO2 Pressure 16.9 atm, phi 0.928
|
|
H2(g) -31.93 -35.08 -3.14 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873
|
|
O2(g) -11.76 -14.80 -3.04 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 32.82 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.86e-01 liters/mole
|
|
P * Vm / RT: 0.84857 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.51 3.266e+01 0.864 6.903e-01 1.451e+00 7.611e-01
|
|
H2O(g) -0.79 1.614e-01 0.761 5.712e-03 7.175e-03 1.463e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 5.486e-01 5.486e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.271 Charge balance
|
|
pe = 2.107 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 347
|
|
Density (g/cm3) = 0.99969
|
|
Volume (L) = 1.05122
|
|
Activity of water = 0.991
|
|
Ionic strength = 5.507e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 5.486e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 32.82
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36
|
|
Total H = 1.109981e+02
|
|
Total O = 5.659619e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.507e-04 5.361e-04 -3.259 -3.271 -0.012 0.00
|
|
OH- 1.068e-10 1.039e-10 -9.971 -9.984 -0.012 -3.84
|
|
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.21
|
|
C(-4) 7.124e-23
|
|
CH4 7.124e-23 7.125e-23 -22.147 -22.147 0.000 32.22
|
|
C(4) 5.486e-01
|
|
CO2 5.481e-01 5.482e-01 -0.261 -0.261 0.000 25.10
|
|
HCO3- 5.507e-04 5.357e-04 -3.259 -3.271 -0.012 25.80
|
|
CO3-2 7.759e-11 6.946e-11 -10.110 -10.158 -0.048 -5.79
|
|
H(0) 1.910e-14
|
|
H2 9.551e-15 9.552e-15 -14.020 -14.020 0.000 28.57
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.932 -56.932 0.000 31.85
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 33 atm)
|
|
|
|
CH4(g) -19.14 -22.15 -3.00 CH4
|
|
CO2(g) 1.45 -0.26 -1.71 CO2 Pressure 32.7 atm, phi 0.864
|
|
H2(g) -10.87 -14.02 -3.15 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761
|
|
O2(g) -53.89 -56.93 -3.05 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 46.98 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.38e-01 liters/mole
|
|
P * Vm / RT: 0.77580 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.67 4.679e+01 0.809 1.451e+00 2.274e+00 8.230e-01
|
|
H2O(g) -0.73 1.861e-01 0.665 7.175e-03 9.048e-03 1.874e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.257e-01 7.255e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.209 Charge balance
|
|
pe = 2.080 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 401
|
|
Density (g/cm3) = 1.00345
|
|
Volume (L) = 1.06365
|
|
Activity of water = 0.988
|
|
Ionic strength = 6.367e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 7.257e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 46.98
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.109943e+02
|
|
Total O = 5.694827e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.367e-04 6.186e-04 -3.196 -3.209 -0.013 0.00
|
|
OH- 9.357e-11 9.079e-11 -10.029 -10.042 -0.013 -3.86
|
|
H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.20
|
|
C(-4) 4.737e-22
|
|
CH4 4.737e-22 4.737e-22 -21.325 -21.324 0.000 32.22
|
|
C(4) 7.257e-01
|
|
CO2 7.250e-01 7.251e-01 -0.140 -0.140 0.000 25.25
|
|
HCO3- 6.367e-04 6.181e-04 -3.196 -3.209 -0.013 25.82
|
|
CO3-2 7.951e-11 7.062e-11 -10.100 -10.151 -0.051 -5.63
|
|
H(0) 2.829e-14
|
|
H2 1.414e-14 1.415e-14 -13.849 -13.849 0.000 28.57
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.288 -57.288 0.000 31.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 47 atm)
|
|
|
|
CH4(g) -18.31 -21.32 -3.01 CH4
|
|
CO2(g) 1.58 -0.14 -1.72 CO2 Pressure 46.8 atm, phi 0.809
|
|
H2(g) -10.69 -13.85 -3.16 H2
|
|
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665
|
|
O2(g) -54.23 -57.29 -3.05 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 59.24 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.17e-01 liters/mole
|
|
P * Vm / RT: 0.70708 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.77 5.902e+01 0.762 2.274e+00 3.148e+00 8.733e-01
|
|
H2O(g) -0.67 2.138e-01 0.582 9.048e-03 1.140e-02 2.353e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.524e-01 8.522e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.172 Charge balance
|
|
pe = 2.158 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 436
|
|
Density (g/cm3) = 1.00617
|
|
Volume (L) = 1.07245
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.930e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 8.524e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 59.24
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.109896e+02
|
|
Total O = 5.719922e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.930e-04 6.726e-04 -3.159 -3.172 -0.013 0.00
|
|
OH- 8.686e-11 8.418e-11 -10.061 -10.075 -0.014 -3.87
|
|
H2O 5.551e+01 9.855e-01 1.744 -0.006 0.000 18.19
|
|
C(-4) 2.563e-22
|
|
CH4 2.563e-22 2.564e-22 -21.591 -21.591 0.000 32.22
|
|
C(4) 8.524e-01
|
|
CO2 8.517e-01 8.518e-01 -0.070 -0.070 0.000 25.38
|
|
HCO3- 6.930e-04 6.720e-04 -3.159 -3.173 -0.013 25.84
|
|
CO3-2 8.103e-11 7.163e-11 -10.091 -10.145 -0.054 -5.49
|
|
H(0) 2.309e-14
|
|
H2 1.154e-14 1.154e-14 -13.938 -13.938 0.000 28.56
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.124 -57.124 0.000 31.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 59 atm)
|
|
|
|
CH4(g) -18.57 -21.59 -3.02 CH4
|
|
CO2(g) 1.65 -0.07 -1.72 CO2 Pressure 59.0 atm, phi 0.762
|
|
H2(g) -10.77 -13.94 -3.16 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.582
|
|
O2(g) -54.06 -57.12 -3.06 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 69.53 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.45e-01 liters/mole
|
|
P * Vm / RT: 0.64367 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.84 6.929e+01 0.724 3.148e+00 4.059e+00 9.117e-01
|
|
H2O(g) -0.61 2.440e-01 0.513 1.140e-02 1.429e-02 2.893e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.408e-01 9.405e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.150 Charge balance
|
|
pe = 2.208 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 460
|
|
Density (g/cm3) = 1.00809
|
|
Volume (L) = 1.07850
|
|
Activity of water = 0.984
|
|
Ionic strength = 7.307e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 9.408e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 69.53
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.109838e+02
|
|
Total O = 5.737297e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.307e-04 7.086e-04 -3.136 -3.150 -0.013 0.00
|
|
OH- 8.310e-11 8.047e-11 -10.080 -10.094 -0.014 -3.88
|
|
H2O 5.551e+01 9.840e-01 1.744 -0.007 0.000 18.18
|
|
C(-4) 1.701e-22
|
|
CH4 1.701e-22 1.702e-22 -21.769 -21.769 0.000 32.22
|
|
C(4) 9.408e-01
|
|
CO2 9.400e-01 9.402e-01 -0.027 -0.027 0.000 25.48
|
|
HCO3- 7.307e-04 7.079e-04 -3.136 -3.150 -0.014 25.85
|
|
CO3-2 8.225e-11 7.248e-11 -10.085 -10.140 -0.055 -5.38
|
|
H(0) 2.017e-14
|
|
H2 1.009e-14 1.009e-14 -13.996 -13.996 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.017 -57.017 0.000 31.77
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 70 atm)
|
|
|
|
CH4(g) -18.75 -21.77 -3.02 CH4
|
|
CO2(g) 1.70 -0.03 -1.73 CO2 Pressure 69.3 atm, phi 0.724
|
|
H2(g) -10.83 -14.00 -3.17 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513
|
|
O2(g) -53.95 -57.02 -3.07 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 78.00 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.99e-01 liters/mole
|
|
P * Vm / RT: 0.58632 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.89 7.772e+01 0.693 4.059e+00 4.999e+00 9.393e-01
|
|
H2O(g) -0.56 2.765e-01 0.455 1.429e-02 1.778e-02 3.487e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.002e+00 1.001e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.135 Charge balance
|
|
pe = 1.983 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 476
|
|
Density (g/cm3) = 1.00945
|
|
Volume (L) = 1.08258
|
|
Activity of water = 0.983
|
|
Ionic strength = 7.561e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.002e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 78.00
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.109769e+02
|
|
Total O = 5.749082e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.561e-04 7.329e-04 -3.121 -3.135 -0.014 0.00
|
|
OH- 8.086e-11 7.827e-11 -10.092 -10.106 -0.014 -3.89
|
|
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.17
|
|
C(-4) 1.464e-20
|
|
CH4 1.464e-20 1.465e-20 -19.834 -19.834 0.000 32.22
|
|
C(4) 1.002e+00
|
|
CO2 1.001e+00 1.001e+00 0.000 0.000 0.000 25.57
|
|
HCO3- 7.561e-04 7.322e-04 -3.121 -3.135 -0.014 25.87
|
|
CO3-2 8.323e-11 7.319e-11 -10.080 -10.136 -0.056 -5.29
|
|
H(0) 6.011e-14
|
|
H2 3.006e-14 3.006e-14 -13.522 -13.522 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.973 -57.973 0.000 31.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 78 atm)
|
|
|
|
CH4(g) -16.81 -19.83 -3.03 CH4
|
|
CO2(g) 1.73 0.00 -1.73 CO2 Pressure 77.7 atm, phi 0.693
|
|
H2(g) -10.35 -13.52 -3.17 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455
|
|
O2(g) -54.90 -57.97 -3.07 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 84.89 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.67e-01 liters/mole
|
|
P * Vm / RT: 0.53540 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.93 8.458e+01 0.668 4.999e+00 5.957e+00 9.584e-01
|
|
H2O(g) -0.51 3.110e-01 0.406 1.778e-02 2.191e-02 4.127e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.043e+00 1.043e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.125 Charge balance
|
|
pe = 2.028 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 487
|
|
Density (g/cm3) = 1.01040
|
|
Volume (L) = 1.08532
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.735e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.043e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 84.89
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.109686e+02
|
|
Total O = 5.756994e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.735e-04 7.496e-04 -3.112 -3.125 -0.014 0.00
|
|
OH- 7.949e-11 7.691e-11 -10.100 -10.114 -0.014 -3.90
|
|
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.17
|
|
C(-4) 7.877e-21
|
|
CH4 7.877e-21 7.878e-21 -20.104 -20.104 0.000 32.22
|
|
C(4) 1.043e+00
|
|
CO2 1.042e+00 1.043e+00 0.018 0.018 0.000 25.64
|
|
HCO3- 7.735e-04 7.488e-04 -3.112 -3.126 -0.014 25.88
|
|
CO3-2 8.400e-11 7.377e-11 -10.076 -10.132 -0.056 -5.21
|
|
H(0) 5.070e-14
|
|
H2 2.535e-14 2.536e-14 -13.596 -13.596 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.832 -57.832 0.000 31.74
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 85 atm)
|
|
|
|
CH4(g) -17.07 -20.10 -3.03 CH4
|
|
CO2(g) 1.75 0.02 -1.73 CO2 Pressure 84.6 atm, phi 0.668
|
|
H2(g) -10.42 -13.60 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406
|
|
O2(g) -54.76 -57.83 -3.07 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 90.55 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.44e-01 liters/mole
|
|
P * Vm / RT: 0.49099 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.96 9.020e+01 0.648 5.957e+00 6.928e+00 9.709e-01
|
|
H2O(g) -0.46 3.478e-01 0.364 2.191e-02 2.671e-02 4.806e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.072e+00 1.072e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.118 Charge balance
|
|
pe = 2.076 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 494
|
|
Density (g/cm3) = 1.01109
|
|
Volume (L) = 1.08717
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.858e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.072e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 90.55
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.109590e+02
|
|
Total O = 5.762331e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.858e-04 7.613e-04 -3.105 -3.118 -0.014 0.00
|
|
OH- 7.862e-11 7.604e-11 -10.104 -10.119 -0.014 -3.90
|
|
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 3.759e-21
|
|
CH4 3.759e-21 3.760e-21 -20.425 -20.425 0.000 32.22
|
|
C(4) 1.072e+00
|
|
CO2 1.072e+00 1.072e+00 0.030 0.030 0.000 25.70
|
|
HCO3- 7.858e-04 7.606e-04 -3.105 -3.119 -0.014 25.88
|
|
CO3-2 8.462e-11 7.425e-11 -10.073 -10.129 -0.057 -5.15
|
|
H(0) 4.168e-14
|
|
H2 2.084e-14 2.084e-14 -13.681 -13.681 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.667 -57.667 0.000 31.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 91 atm)
|
|
|
|
CH4(g) -17.39 -20.42 -3.04 CH4
|
|
CO2(g) 1.77 0.03 -1.74 CO2 Pressure 90.2 atm, phi 0.648
|
|
H2(g) -10.50 -13.68 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.364
|
|
O2(g) -54.59 -57.67 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 95.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.26e-01 liters/mole
|
|
P * Vm / RT: 0.45307 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.499e+01 0.630 6.928e+00 7.907e+00 9.787e-01
|
|
H2O(g) -0.41 3.872e-01 0.328 2.671e-02 3.223e-02 5.516e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.094e+00 1.093e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.113 Charge balance
|
|
pe = 2.250 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 500
|
|
Density (g/cm3) = 1.01162
|
|
Volume (L) = 1.08846
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.950e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.094e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 95.38
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109480e+02
|
|
Total O = 5.766036e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.950e-04 7.701e-04 -3.100 -3.113 -0.014 0.00
|
|
OH- 7.802e-11 7.546e-11 -10.108 -10.122 -0.015 -3.91
|
|
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 1.692e-22
|
|
CH4 1.692e-22 1.693e-22 -21.772 -21.771 0.000 32.22
|
|
C(4) 1.094e+00
|
|
CO2 1.093e+00 1.093e+00 0.039 0.039 0.000 25.75
|
|
HCO3- 7.950e-04 7.693e-04 -3.100 -3.114 -0.014 25.89
|
|
CO3-2 8.514e-11 7.466e-11 -10.070 -10.127 -0.057 -5.10
|
|
H(0) 1.904e-14
|
|
H2 9.519e-15 9.521e-15 -14.021 -14.021 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.991 -56.991 0.000 31.71
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 95 atm)
|
|
|
|
CH4(g) -18.73 -21.77 -3.04 CH4
|
|
CO2(g) 1.78 0.04 -1.74 CO2 Pressure 95.0 atm, phi 0.630
|
|
H2(g) -10.84 -14.02 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328
|
|
O2(g) -53.91 -56.99 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 99.80 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.12e-01 liters/mole
|
|
P * Vm / RT: 0.42154 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.00 9.937e+01 0.615 7.907e+00 8.890e+00 9.832e-01
|
|
H2O(g) -0.37 4.301e-01 0.296 3.223e-02 3.848e-02 6.246e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.111e+00 1.110e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.110 Charge balance
|
|
pe = 2.175 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 505
|
|
Density (g/cm3) = 1.01205
|
|
Volume (L) = 1.08943
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.024e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.111e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 99.80
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 37
|
|
Total H = 1.109355e+02
|
|
Total O = 5.768781e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.024e-04 7.771e-04 -3.096 -3.110 -0.014 0.00
|
|
OH- 7.759e-11 7.502e-11 -10.110 -10.125 -0.015 -3.91
|
|
H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 7.337e-22
|
|
CH4 7.337e-22 7.338e-22 -21.134 -21.134 0.000 32.22
|
|
C(4) 1.111e+00
|
|
CO2 1.110e+00 1.110e+00 0.045 0.045 0.000 25.79
|
|
HCO3- 8.024e-04 7.763e-04 -3.096 -3.110 -0.014 25.90
|
|
CO3-2 8.562e-11 7.503e-11 -10.067 -10.125 -0.057 -5.06
|
|
H(0) 2.728e-14
|
|
H2 1.364e-14 1.364e-14 -13.865 -13.865 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.307 -57.307 0.000 31.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 100 atm)
|
|
|
|
CH4(g) -18.09 -21.13 -3.04 CH4
|
|
CO2(g) 1.79 0.05 -1.74 CO2 Pressure 99.4 atm, phi 0.615
|
|
H2(g) -10.68 -13.87 -3.18 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296
|
|
O2(g) -54.23 -57.31 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 104.26 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.01e-01 liters/mole
|
|
P * Vm / RT: 0.39632 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.02 1.038e+02 0.599 8.890e+00 9.875e+00 9.852e-01
|
|
H2O(g) -0.32 4.778e-01 0.267 3.848e-02 4.546e-02 6.988e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.126e+00 1.125e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.106 Charge balance
|
|
pe = 2.127 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 509
|
|
Density (g/cm3) = 1.01245
|
|
Volume (L) = 1.09024
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.090e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.126e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 104.26
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.109215e+02
|
|
Total O = 5.771047e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.090e-04 7.835e-04 -3.092 -3.106 -0.014 0.00
|
|
OH- 7.723e-11 7.467e-11 -10.112 -10.127 -0.015 -3.92
|
|
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15
|
|
C(-4) 1.898e-21
|
|
CH4 1.898e-21 1.899e-21 -20.722 -20.722 0.000 32.22
|
|
C(4) 1.126e+00
|
|
CO2 1.125e+00 1.125e+00 0.051 0.051 0.000 25.84
|
|
HCO3- 8.090e-04 7.827e-04 -3.092 -3.106 -0.014 25.90
|
|
CO3-2 8.609e-11 7.541e-11 -10.065 -10.123 -0.058 -5.01
|
|
H(0) 3.437e-14
|
|
H2 1.719e-14 1.719e-14 -13.765 -13.765 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.512 -57.512 0.000 31.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 104 atm)
|
|
|
|
CH4(g) -17.68 -20.72 -3.04 CH4
|
|
CO2(g) 1.79 0.05 -1.74 CO2 Pressure 103.8 atm, phi 0.599
|
|
H2(g) -10.58 -13.76 -3.18 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.267
|
|
O2(g) -54.43 -57.51 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 109.22 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.16e-02 liters/mole
|
|
P * Vm / RT: 0.37738 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.04 1.087e+02 0.582 9.875e+00 1.086e+01 9.855e-01
|
|
H2O(g) -0.27 5.323e-01 0.241 4.546e-02 5.319e-02 7.729e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.140e+00 1.139e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.102 Charge balance
|
|
pe = 2.059 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 513
|
|
Density (g/cm3) = 1.01286
|
|
Volume (L) = 1.09100
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.157e-04
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.140e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 109.22
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.109060e+02
|
|
Total O = 5.773180e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.157e-04 7.899e-04 -3.088 -3.102 -0.014 0.00
|
|
OH- 7.691e-11 7.436e-11 -10.114 -10.129 -0.015 -3.92
|
|
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.15
|
|
C(-4) 7.160e-21
|
|
CH4 7.160e-21 7.161e-21 -20.145 -20.145 0.000 32.22
|
|
C(4) 1.140e+00
|
|
CO2 1.140e+00 1.140e+00 0.057 0.057 0.000 25.89
|
|
HCO3- 8.157e-04 7.891e-04 -3.088 -3.103 -0.014 25.91
|
|
CO3-2 8.662e-11 7.583e-11 -10.062 -10.120 -0.058 -4.96
|
|
H(0) 4.758e-14
|
|
H2 2.379e-14 2.379e-14 -13.624 -13.624 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.799 -57.799 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 109 atm)
|
|
|
|
CH4(g) -17.10 -20.15 -3.04 CH4
|
|
CO2(g) 1.80 0.06 -1.74 CO2 Pressure 108.7 atm, phi 0.582
|
|
H2(g) -10.44 -13.62 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241
|
|
O2(g) -54.71 -57.80 -3.09 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 115.17 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.40e-02 liters/mole
|
|
P * Vm / RT: 0.36477 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.146e+02 0.563 1.086e+01 1.185e+01 9.845e-01
|
|
H2O(g) -0.22 5.963e-01 0.216 5.319e-02 6.165e-02 8.456e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.156e+00 1.155e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 2.138 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 518
|
|
Density (g/cm3) = 1.01332
|
|
Volume (L) = 1.09178
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.231e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.156e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 115.17
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.108891e+02
|
|
Total O = 5.775434e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.231e-04 7.969e-04 -3.085 -3.099 -0.014 0.00
|
|
OH- 7.661e-11 7.405e-11 -10.116 -10.130 -0.015 -3.93
|
|
H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.14
|
|
C(-4) 1.818e-21
|
|
CH4 1.818e-21 1.818e-21 -20.740 -20.740 0.000 32.22
|
|
C(4) 1.156e+00
|
|
CO2 1.155e+00 1.156e+00 0.063 0.063 0.000 25.95
|
|
HCO3- 8.231e-04 7.961e-04 -3.085 -3.099 -0.014 25.92
|
|
CO3-2 8.724e-11 7.634e-11 -10.059 -10.117 -0.058 -4.89
|
|
H(0) 3.352e-14
|
|
H2 1.676e-14 1.676e-14 -13.776 -13.776 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.500 -57.500 0.000 31.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 115 atm)
|
|
|
|
CH4(g) -17.69 -20.74 -3.05 CH4
|
|
CO2(g) 1.81 0.06 -1.75 CO2 Pressure 114.6 atm, phi 0.563
|
|
H2(g) -10.59 -13.78 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216
|
|
O2(g) -54.41 -57.50 -3.09 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 122.65 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.75e-02 liters/mole
|
|
P * Vm / RT: 0.35859 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.09 1.220e+02 0.542 1.185e+01 1.283e+01 9.826e-01
|
|
H2O(g) -0.17 6.733e-01 0.192 6.165e-02 7.080e-02 9.153e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.174e+00 1.172e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.094 Charge balance
|
|
pe = 2.025 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 523
|
|
Density (g/cm3) = 1.01385
|
|
Volume (L) = 1.09264
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.316e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.174e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 122.65
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108708e+02
|
|
Total O = 5.778006e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.316e-04 8.050e-04 -3.080 -3.094 -0.014 0.00
|
|
OH- 7.630e-11 7.374e-11 -10.117 -10.132 -0.015 -3.93
|
|
H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.14
|
|
C(-4) 1.566e-20
|
|
CH4 1.566e-20 1.566e-20 -19.805 -19.805 0.000 32.22
|
|
C(4) 1.174e+00
|
|
CO2 1.173e+00 1.173e+00 0.069 0.069 0.000 26.02
|
|
HCO3- 8.316e-04 8.042e-04 -3.080 -3.095 -0.015 25.93
|
|
CO3-2 8.803e-11 7.698e-11 -10.055 -10.114 -0.058 -4.82
|
|
H(0) 5.690e-14
|
|
H2 2.845e-14 2.846e-14 -13.546 -13.546 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.966 -57.966 0.000 31.65
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 123 atm)
|
|
|
|
CH4(g) -16.75 -19.81 -3.05 CH4
|
|
CO2(g) 1.82 0.07 -1.75 CO2 Pressure 122.0 atm, phi 0.542
|
|
H2(g) -10.35 -13.55 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192
|
|
O2(g) -54.87 -57.97 -3.09 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 132.24 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.20e-02 liters/mole
|
|
P * Vm / RT: 0.35906 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.12 1.315e+02 0.516 1.283e+01 1.381e+01 9.799e-01
|
|
H2O(g) -0.11 7.675e-01 0.169 7.080e-02 8.060e-02 9.802e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.194e+00 1.192e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.089 Charge balance
|
|
pe = 2.152 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 529
|
|
Density (g/cm3) = 1.01449
|
|
Volume (L) = 1.09362
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.417e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.194e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 132.24
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.108512e+02
|
|
Total O = 5.781050e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00
|
|
OH- 7.598e-11 7.342e-11 -10.119 -10.134 -0.015 -3.94
|
|
H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.13
|
|
C(-4) 1.692e-21
|
|
CH4 1.692e-21 1.692e-21 -20.772 -20.771 0.000 32.22
|
|
C(4) 1.194e+00
|
|
CO2 1.193e+00 1.194e+00 0.077 0.077 0.000 26.12
|
|
HCO3- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 25.94
|
|
CO3-2 8.904e-11 7.781e-11 -10.050 -10.109 -0.059 -4.72
|
|
H(0) 3.226e-14
|
|
H2 1.613e-14 1.614e-14 -13.792 -13.792 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.482 -57.482 0.000 31.63
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 132 atm)
|
|
|
|
CH4(g) -17.71 -20.77 -3.06 CH4
|
|
CO2(g) 1.83 0.08 -1.75 CO2 Pressure 131.5 atm, phi 0.516
|
|
H2(g) -10.59 -13.79 -3.20 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.169
|
|
O2(g) -54.38 -57.48 -3.10 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 144.57 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.72e-02 liters/mole
|
|
P * Vm / RT: 0.36651 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.16 1.437e+02 0.488 1.381e+01 1.478e+01 9.766e-01
|
|
H2O(g) -0.05 8.843e-01 0.148 8.060e-02 9.099e-02 1.038e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.218e+00 1.216e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.083 Charge balance
|
|
pe = 2.004 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 537
|
|
Density (g/cm3) = 1.01527
|
|
Volume (L) = 1.09475
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.538e-04
|
|
Mass of water (kg) = 9.983e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.218e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 144.57
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 61
|
|
Total H = 1.108305e+02
|
|
Total O = 5.784698e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.538e-04 8.263e-04 -3.069 -3.083 -0.014 0.00
|
|
OH- 7.568e-11 7.311e-11 -10.121 -10.136 -0.015 -3.96
|
|
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.12
|
|
C(-4) 2.851e-20
|
|
CH4 2.851e-20 2.851e-20 -19.545 -19.545 0.000 32.22
|
|
C(4) 1.218e+00
|
|
CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 26.24
|
|
HCO3- 8.538e-04 8.254e-04 -3.069 -3.083 -0.015 25.96
|
|
CO3-2 9.034e-11 7.888e-11 -10.044 -10.103 -0.059 -4.59
|
|
H(0) 6.448e-14
|
|
H2 3.224e-14 3.225e-14 -13.492 -13.492 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -58.095 -58.094 0.000 31.61
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 145 atm)
|
|
|
|
CH4(g) -16.48 -19.54 -3.06 CH4
|
|
CO2(g) 1.85 0.09 -1.76 CO2 Pressure 143.7 atm, phi 0.488
|
|
H2(g) -10.29 -13.49 -3.20 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148
|
|
O2(g) -54.99 -58.09 -3.10 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 160.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.31e-02 liters/mole
|
|
P * Vm / RT: 0.38137 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.727e-01
|
|
H2O(g) 0.01 1.030e+00 0.129 9.099e-02 1.019e-01 1.088e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.245e+00 1.243e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.076 Charge balance
|
|
pe = 2.049 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 546
|
|
Density (g/cm3) = 1.01620
|
|
Volume (L) = 1.09604
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.685e-04
|
|
Mass of water (kg) = 9.981e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.245e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 160.38
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 55
|
|
Total H = 1.108087e+02
|
|
Total O = 5.789062e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.685e-04 8.403e-04 -3.061 -3.076 -0.014 0.00
|
|
OH- 7.539e-11 7.281e-11 -10.123 -10.138 -0.015 -3.97
|
|
H2O 5.551e+01 9.788e-01 1.744 -0.009 0.000 18.11
|
|
C(-4) 1.446e-20
|
|
CH4 1.446e-20 1.446e-20 -19.840 -19.840 0.000 32.22
|
|
C(4) 1.245e+00
|
|
CO2 1.245e+00 1.245e+00 0.095 0.095 0.000 26.39
|
|
HCO3- 8.685e-04 8.393e-04 -3.061 -3.076 -0.015 25.98
|
|
CO3-2 9.201e-11 8.026e-11 -10.036 -10.096 -0.059 -4.43
|
|
H(0) 5.351e-14
|
|
H2 2.676e-14 2.676e-14 -13.573 -13.572 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.947 -57.946 0.000 31.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 160 atm)
|
|
|
|
CH4(g) -16.77 -19.84 -3.07 CH4
|
|
CO2(g) 1.86 0.10 -1.77 CO2 Pressure 159.3 atm, phi 0.457
|
|
H2(g) -10.36 -13.57 -3.21 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129
|
|
O2(g) -54.83 -57.95 -3.11 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 180.49 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.94e-02 liters/mole
|
|
P * Vm / RT: 0.40422 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.25 1.793e+02 0.426 1.576e+01 1.673e+01 9.685e-01
|
|
H2O(g) 0.08 1.213e+00 0.111 1.019e-01 1.131e-01 1.126e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.277e+00 1.275e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.067 Charge balance
|
|
pe = 2.197 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 557
|
|
Density (g/cm3) = 1.01733
|
|
Volume (L) = 1.09751
|
|
Activity of water = 0.978
|
|
Ionic strength = 8.862e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.277e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 180.49
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 71
|
|
Total H = 1.107862e+02
|
|
Total O = 5.794242e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.862e-04 8.571e-04 -3.052 -3.067 -0.014 0.00
|
|
OH- 7.513e-11 7.254e-11 -10.124 -10.139 -0.015 -3.99
|
|
H2O 5.551e+01 9.783e-01 1.744 -0.010 0.000 18.09
|
|
C(-4) 1.091e-21
|
|
CH4 1.091e-21 1.091e-21 -20.962 -20.962 0.000 32.22
|
|
C(4) 1.277e+00
|
|
CO2 1.276e+00 1.277e+00 0.106 0.106 0.000 26.58
|
|
HCO3- 8.862e-04 8.562e-04 -3.052 -3.067 -0.015 26.00
|
|
CO3-2 9.415e-11 8.203e-11 -10.026 -10.086 -0.060 -4.23
|
|
H(0) 2.747e-14
|
|
H2 1.374e-14 1.374e-14 -13.862 -13.862 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.385 -57.385 0.000 31.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 180 atm)
|
|
|
|
CH4(g) -17.88 -20.96 -3.08 CH4
|
|
CO2(g) 1.88 0.11 -1.78 CO2 Pressure 179.3 atm, phi 0.426
|
|
H2(g) -10.64 -13.86 -3.22 H2
|
|
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111
|
|
O2(g) -54.26 -57.39 -3.12 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 205.87 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.61e-02 liters/mole
|
|
P * Vm / RT: 0.43581 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.31 2.044e+02 0.395 1.673e+01 1.769e+01 9.639e-01
|
|
H2O(g) 0.16 1.440e+00 0.095 1.131e-01 1.246e-01 1.150e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.314e+00 1.311e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.057 Charge balance
|
|
pe = 2.214 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 570
|
|
Density (g/cm3) = 1.01868
|
|
Volume (L) = 1.09915
|
|
Activity of water = 0.978
|
|
Ionic strength = 9.075e-04
|
|
Mass of water (kg) = 9.977e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.314e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 205.87
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 80
|
|
Total H = 1.107632e+02
|
|
Total O = 5.800319e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.075e-04 8.775e-04 -3.042 -3.057 -0.015 0.00
|
|
OH- 7.494e-11 7.233e-11 -10.125 -10.141 -0.015 -4.01
|
|
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.07
|
|
C(-4) 9.586e-22
|
|
CH4 9.586e-22 9.588e-22 -21.018 -21.018 0.000 32.22
|
|
C(4) 1.314e+00
|
|
CO2 1.313e+00 1.313e+00 0.118 0.118 0.000 26.82
|
|
HCO3- 9.075e-04 8.765e-04 -3.042 -3.057 -0.015 26.04
|
|
CO3-2 9.688e-11 8.430e-11 -10.014 -10.074 -0.060 -3.98
|
|
H(0) 2.594e-14
|
|
H2 1.297e-14 1.297e-14 -13.887 -13.887 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.357 -57.357 0.000 31.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 206 atm)
|
|
|
|
CH4(g) -17.92 -21.02 -3.10 CH4
|
|
CO2(g) 1.91 0.12 -1.79 CO2 Pressure 204.4 atm, phi 0.395
|
|
H2(g) -10.65 -13.89 -3.23 H2
|
|
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095
|
|
O2(g) -54.22 -57.36 -3.14 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 237.64 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.32e-02 liters/mole
|
|
P * Vm / RT: 0.47707 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.37 2.359e+02 0.365 1.769e+01 1.865e+01 9.590e-01
|
|
H2O(g) 0.24 1.723e+00 0.081 1.246e-01 1.362e-01 1.158e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.355e+00 1.352e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.045 Charge balance
|
|
pe = 2.103 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 586
|
|
Density (g/cm3) = 1.02027
|
|
Volume (L) = 1.10097
|
|
Activity of water = 0.977
|
|
Ionic strength = 9.331e-04
|
|
Mass of water (kg) = 9.975e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.355e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 237.64
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 90
|
|
Total H = 1.107400e+02
|
|
Total O = 5.807356e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.331e-04 9.019e-04 -3.030 -3.045 -0.015 0.00
|
|
OH- 7.485e-11 7.221e-11 -10.126 -10.141 -0.016 -4.04
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05
|
|
C(-4) 9.084e-21
|
|
CH4 9.084e-21 9.086e-21 -20.042 -20.042 0.000 32.22
|
|
C(4) 1.355e+00
|
|
CO2 1.354e+00 1.354e+00 0.132 0.132 0.000 27.11
|
|
HCO3- 9.331e-04 9.008e-04 -3.030 -3.045 -0.015 26.08
|
|
CO3-2 1.003e-10 8.717e-11 -9.998 -10.060 -0.061 -3.67
|
|
H(0) 4.415e-14
|
|
H2 2.208e-14 2.208e-14 -13.656 -13.656 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.847 -57.847 0.000 31.42
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 238 atm)
|
|
|
|
CH4(g) -16.93 -20.04 -3.11 CH4
|
|
CO2(g) 1.94 0.13 -1.80 CO2 Pressure 235.9 atm, phi 0.365
|
|
H2(g) -10.41 -13.66 -3.25 H2
|
|
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081
|
|
O2(g) -54.70 -57.85 -3.15 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 22.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 277.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.06e-02 liters/mole
|
|
P * Vm / RT: 0.52918 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.751e+02 0.339 1.865e+01 1.960e+01 9.542e-01
|
|
H2O(g) 0.32 2.072e+00 0.069 1.362e-01 1.477e-01 1.147e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.401e+00 1.398e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.031 Charge balance
|
|
pe = 2.226 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 606
|
|
Density (g/cm3) = 1.02213
|
|
Volume (L) = 1.10293
|
|
Activity of water = 0.976
|
|
Ionic strength = 9.639e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.401e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 277.14
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.107171e+02
|
|
Total O = 5.815378e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.639e-04 9.313e-04 -3.016 -3.031 -0.015 0.00
|
|
OH- 7.489e-11 7.222e-11 -10.126 -10.141 -0.016 -4.08
|
|
H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 1.202e-21
|
|
CH4 1.202e-21 1.202e-21 -20.920 -20.920 0.000 32.22
|
|
C(4) 1.401e+00
|
|
CO2 1.400e+00 1.401e+00 0.146 0.146 0.000 27.47
|
|
HCO3- 9.639e-04 9.302e-04 -3.016 -3.031 -0.015 26.12
|
|
CO3-2 1.047e-10 9.081e-11 -9.980 -10.042 -0.062 -3.29
|
|
H(0) 2.567e-14
|
|
H2 1.283e-14 1.284e-14 -13.892 -13.892 0.000 28.47
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.410 -57.410 0.000 31.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 277 atm)
|
|
|
|
CH4(g) -17.79 -20.92 -3.13 CH4
|
|
CO2(g) 1.97 0.15 -1.82 CO2 Pressure 275.1 atm, phi 0.339
|
|
H2(g) -10.63 -13.89 -3.27 H2
|
|
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069
|
|
O2(g) -54.24 -57.41 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 326.03 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.83e-02 liters/mole
|
|
P * Vm / RT: 0.59364 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.51 3.235e+02 0.316 1.960e+01 2.055e+01 9.496e-01
|
|
H2O(g) 0.40 2.500e+00 0.059 1.477e-01 1.588e-01 1.114e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.452e+00 1.448e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.015 Charge balance
|
|
pe = 2.174 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 629
|
|
Density (g/cm3) = 1.02429
|
|
Volume (L) = 1.10499
|
|
Activity of water = 0.975
|
|
Ionic strength = 1.001e-03
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.452e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 326.03
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.106948e+02
|
|
Total O = 5.824352e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.001e-03 9.667e-04 -3.000 -3.015 -0.015 0.00
|
|
OH- 7.513e-11 7.241e-11 -10.124 -10.140 -0.016 -4.12
|
|
H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.98
|
|
C(-4) 4.069e-21
|
|
CH4 4.069e-21 4.070e-21 -20.390 -20.390 0.000 32.22
|
|
C(4) 1.452e+00
|
|
CO2 1.451e+00 1.452e+00 0.162 0.162 0.000 27.89
|
|
HCO3- 1.001e-03 9.654e-04 -3.000 -3.015 -0.016 26.18
|
|
CO3-2 1.103e-10 9.540e-11 -9.958 -10.020 -0.063 -2.84
|
|
H(0) 3.331e-14
|
|
H2 1.665e-14 1.666e-14 -13.779 -13.778 0.000 28.45
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.679 -57.679 0.000 31.25
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 326 atm)
|
|
|
|
CH4(g) -17.23 -20.39 -3.16 CH4
|
|
CO2(g) 2.01 0.16 -1.85 CO2 Pressure 323.5 atm, phi 0.316
|
|
H2(g) -10.49 -13.78 -3.29 H2
|
|
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059
|
|
O2(g) -54.48 -57.68 -3.20 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 386.33 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.62e-02 liters/mole
|
|
P * Vm / RT: 0.67239 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.58 3.833e+02 0.297 2.055e+01 2.150e+01 9.457e-01
|
|
H2O(g) 0.48 3.020e+00 0.051 1.588e-01 1.694e-01 1.057e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.507e+00 1.502e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.996 Charge balance
|
|
pe = 2.306 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 657
|
|
Density (g/cm3) = 1.02677
|
|
Volume (L) = 1.10706
|
|
Activity of water = 0.974
|
|
Ionic strength = 1.046e-03
|
|
Mass of water (kg) = 9.969e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.507e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 386.33
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.106737e+02
|
|
Total O = 5.834157e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.046e-03 1.009e-03 -2.980 -2.996 -0.015 0.00
|
|
OH- 7.564e-11 7.285e-11 -10.121 -10.138 -0.016 -4.16
|
|
H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 17.94
|
|
C(-4) 4.832e-22
|
|
CH4 4.832e-22 4.833e-22 -21.316 -21.316 0.000 32.22
|
|
C(4) 1.507e+00
|
|
CO2 1.506e+00 1.506e+00 0.178 0.178 0.000 28.40
|
|
HCO3- 1.046e-03 1.008e-03 -2.980 -2.997 -0.016 26.26
|
|
CO3-2 1.173e-10 1.012e-10 -9.931 -9.995 -0.064 -2.29
|
|
H(0) 1.854e-14
|
|
H2 9.268e-15 9.270e-15 -14.033 -14.033 0.000 28.42
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.222 -57.222 0.000 31.14
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 386 atm)
|
|
|
|
CH4(g) -18.12 -21.32 -3.19 CH4
|
|
CO2(g) 2.06 0.18 -1.88 CO2 Pressure 383.3 atm, phi 0.297
|
|
H2(g) -10.72 -14.03 -3.32 H2
|
|
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051
|
|
O2(g) -54.00 -57.22 -3.23 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 460.66 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.42e-02 liters/mole
|
|
P * Vm / RT: 0.76798 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.570e+02 0.283 2.150e+01 2.244e+01 9.433e-01
|
|
H2O(g) 0.56 3.647e+00 0.044 1.694e-01 1.791e-01 9.718e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.564e+00 1.559e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.974 Charge balance
|
|
pe = 2.364 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 691
|
|
Density (g/cm3) = 1.02961
|
|
Volume (L) = 1.10896
|
|
Activity of water = 0.973
|
|
Ionic strength = 1.101e-03
|
|
Mass of water (kg) = 9.968e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.564e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 460.66
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.106542e+02
|
|
Total O = 5.844524e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.101e-03 1.061e-03 -2.958 -2.974 -0.016 0.00
|
|
OH- 7.652e-11 7.363e-11 -10.116 -10.133 -0.017 -4.22
|
|
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.89
|
|
C(-4) 2.337e-22
|
|
CH4 2.337e-22 2.338e-22 -21.631 -21.631 0.000 32.22
|
|
C(4) 1.564e+00
|
|
CO2 1.563e+00 1.563e+00 0.194 0.194 0.000 28.99
|
|
HCO3- 1.101e-03 1.060e-03 -2.958 -2.975 -0.016 26.34
|
|
CO3-2 1.262e-10 1.086e-10 -9.899 -9.964 -0.065 -1.64
|
|
H(0) 1.450e-14
|
|
H2 7.248e-15 7.250e-15 -14.140 -14.140 0.000 28.40
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.072 -57.072 0.000 31.01
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 461 atm)
|
|
|
|
CH4(g) -18.40 -21.63 -3.23 CH4
|
|
CO2(g) 2.11 0.19 -1.92 CO2 Pressure 457.0 atm, phi 0.283
|
|
H2(g) -10.79 -14.14 -3.35 H2
|
|
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.6 atm, phi 0.044
|
|
O2(g) -53.81 -57.07 -3.26 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 552.51 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.24e-02 liters/mole
|
|
P * Vm / RT: 0.88391 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.481e+02 0.274 2.244e+01 2.338e+01 9.436e-01
|
|
H2O(g) 0.64 4.399e+00 0.039 1.791e-01 1.877e-01 8.555e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.621e+00 1.616e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.949 Charge balance
|
|
pe = 2.155 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 733
|
|
Density (g/cm3) = 1.03283
|
|
Volume (L) = 1.11044
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.168e-03
|
|
Mass of water (kg) = 9.966e-01
|
|
Total alkalinity (eq/kg) = 1.213e-09
|
|
Total CO2 (mol/kg) = 1.621e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 552.51
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 54
|
|
Total H = 1.106371e+02
|
|
Total O = 5.854957e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.168e-03 1.125e-03 -2.933 -2.949 -0.016 0.00
|
|
OH- 7.790e-11 7.490e-11 -10.108 -10.126 -0.017 -4.28
|
|
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 17.82
|
|
C(-4) 1.627e-20
|
|
CH4 1.627e-20 1.627e-20 -19.789 -19.789 0.000 32.22
|
|
C(4) 1.621e+00
|
|
CO2 1.620e+00 1.620e+00 0.209 0.210 0.000 29.69
|
|
HCO3- 1.168e-03 1.124e-03 -2.933 -2.949 -0.017 26.44
|
|
CO3-2 1.376e-10 1.180e-10 -9.861 -9.928 -0.067 -0.87
|
|
H(0) 3.874e-14
|
|
H2 1.937e-14 1.938e-14 -13.713 -13.713 0.000 28.37
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -58.004 -58.004 0.000 30.86
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 553 atm)
|
|
|
|
CH4(g) -16.51 -19.79 -3.28 CH4
|
|
CO2(g) 2.18 0.21 -1.97 CO2 Pressure 548.1 atm, phi 0.274
|
|
H2(g) -10.32 -13.71 -3.39 H2
|
|
H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039
|
|
O2(g) -54.70 -58.00 -3.31 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 666.78 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.08e-02 liters/mole
|
|
P * Vm / RT: 1.02517 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.82 6.615e+02 0.272 2.338e+01 2.433e+01 9.483e-01
|
|
H2O(g) 0.72 5.293e+00 0.035 1.877e-01 1.947e-01 7.028e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.673e+00 1.667e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.919 Charge balance
|
|
pe = 2.532 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 785
|
|
Density (g/cm3) = 1.03648
|
|
Volume (L) = 1.11105
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.252e-03
|
|
Mass of water (kg) = 9.965e-01
|
|
Total alkalinity (eq/kg) = 1.213e-09
|
|
Total CO2 (mol/kg) = 1.673e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 666.78
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.106231e+02
|
|
Total O = 5.864604e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.252e-03 1.205e-03 -2.902 -2.919 -0.017 0.00
|
|
OH- 8.001e-11 7.684e-11 -10.097 -10.114 -0.018 -4.35
|
|
H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.74
|
|
C(-4) 2.436e-23
|
|
CH4 2.436e-23 2.437e-23 -22.613 -22.613 0.000 32.22
|
|
C(4) 1.673e+00
|
|
CO2 1.672e+00 1.672e+00 0.223 0.223 0.000 30.50
|
|
HCO3- 1.252e-03 1.203e-03 -2.902 -2.920 -0.017 26.57
|
|
CO3-2 1.524e-10 1.301e-10 -9.817 -9.886 -0.069 0.03
|
|
H(0) 6.933e-15
|
|
H2 3.466e-15 3.467e-15 -14.460 -14.460 0.000 28.33
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.607 -56.607 0.000 30.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 667 atm)
|
|
|
|
CH4(g) -19.27 -22.61 -3.34 CH4
|
|
CO2(g) 2.25 0.22 -2.03 CO2 Pressure 661.5 atm, phi 0.272
|
|
H2(g) -11.01 -14.46 -3.45 H2
|
|
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035
|
|
O2(g) -53.24 -56.61 -3.36 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 810.75 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.92e-02 liters/mole
|
|
P * Vm / RT: 1.19931 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.91 8.044e+02 0.278 2.433e+01 2.529e+01 9.603e-01
|
|
H2O(g) 0.80 6.352e+00 0.032 1.947e-01 1.997e-01 5.052e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.713e+00 1.707e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.884 Charge balance
|
|
pe = 2.279 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 851
|
|
Density (g/cm3) = 1.04065
|
|
Volume (L) = 1.11006
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.359e-03
|
|
Mass of water (kg) = 9.964e-01
|
|
Total alkalinity (eq/kg) = 1.212e-09
|
|
Total CO2 (mol/kg) = 1.713e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 810.75
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.106130e+02
|
|
Total O = 5.872035e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.359e-03 1.307e-03 -2.867 -2.884 -0.017 0.00
|
|
OH- 8.318e-11 7.978e-11 -10.080 -10.098 -0.018 -4.42
|
|
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.65
|
|
C(-4) 4.278e-21
|
|
CH4 4.278e-21 4.279e-21 -20.369 -20.369 0.000 32.22
|
|
C(4) 1.713e+00
|
|
CO2 1.712e+00 1.712e+00 0.233 0.234 0.000 31.44
|
|
HCO3- 1.359e-03 1.305e-03 -2.867 -2.885 -0.018 26.71
|
|
CO3-2 1.719e-10 1.460e-10 -9.765 -9.836 -0.071 1.11
|
|
H(0) 2.245e-14
|
|
H2 1.123e-14 1.123e-14 -13.950 -13.950 0.000 28.29
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.749 -57.749 0.000 30.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 811 atm)
|
|
|
|
CH4(g) -16.95 -20.37 -3.42 CH4
|
|
CO2(g) 2.35 0.23 -2.12 CO2 Pressure 804.4 atm, phi 0.278
|
|
H2(g) -10.44 -13.95 -3.51 H2
|
|
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032
|
|
O2(g) -54.31 -57.75 -3.43 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 3.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 3
|
|
75
|
|
USER_GRAPH 2
|
|
-headings 75C
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 0.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.51e+01 liters/mole
|
|
P * Vm / RT: 0.99605 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.344 Charge balance
|
|
pe = 7.913 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 0
|
|
Density (g/cm3) = 0.97481
|
|
Volume (L) = 1.02560
|
|
Activity of water = 1.000
|
|
Ionic strength = 4.534e-07
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 0.38
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13
|
|
Iterations = 18
|
|
Total H = 1.109858e+02
|
|
Total O = 5.549289e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48
|
|
H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48
|
|
H(0) 2.829e-32
|
|
H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58
|
|
O(0) 2.745e-15
|
|
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 0 atm)
|
|
|
|
H2(g) -28.72 -31.85 -3.13 H2
|
|
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996
|
|
O2(g) -11.76 -14.86 -3.10 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 20.25 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.31e+00 liters/mole
|
|
P * Vm / RT: 0.92868 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.30 1.981e+01 0.933 0.000e+00 7.468e-01 7.468e-01
|
|
H2O(g) -0.36 4.353e-01 0.875 1.332e-02 1.641e-02 3.083e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.532e-01 2.532e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.458 Charge balance
|
|
pe = 10.777 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 326
|
|
Density (g/cm3) = 0.98111
|
|
Volume (L) = 1.04296
|
|
Activity of water = 0.996
|
|
Ionic strength = 3.564e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 2.532e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 20.25
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.109796e+02
|
|
Total O = 5.599615e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 3.564e-04 3.483e-04 -3.448 -3.458 -0.010 0.00
|
|
OH- 6.104e-10 5.960e-10 -9.214 -9.225 -0.010 -4.52
|
|
H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.46
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -96.291 -96.291 0.000 32.22
|
|
C(4) 2.532e-01
|
|
CO2 2.529e-01 2.529e-01 -0.597 -0.597 0.000 22.59
|
|
HCO3- 3.564e-04 3.481e-04 -3.448 -3.458 -0.010 25.69
|
|
CO3-2 8.435e-11 7.672e-11 -10.074 -10.115 -0.041 -9.87
|
|
H(0) 3.068e-32
|
|
H2 1.534e-32 1.534e-32 -31.814 -31.814 0.000 28.57
|
|
O(0) 2.232e-15
|
|
O2 1.116e-15 1.116e-15 -14.952 -14.952 0.000 32.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 20 atm)
|
|
|
|
CH4(g) -93.23 -96.29 -3.06 CH4
|
|
CO2(g) 1.27 -0.60 -1.86 CO2 Pressure 19.8 atm, phi 0.933
|
|
H2(g) -28.67 -31.81 -3.14 H2
|
|
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875
|
|
O2(g) -11.84 -14.95 -3.11 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 38.68 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.37e-01 liters/mole
|
|
P * Vm / RT: 0.86262 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.58 3.818e+01 0.875 7.468e-01 1.549e+00 8.026e-01
|
|
H2O(g) -0.30 4.991e-01 0.769 1.641e-02 2.025e-02 3.844e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 4.508e-01 4.506e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.331 Charge balance
|
|
pe = 2.026 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 437
|
|
Density (g/cm3) = 0.98599
|
|
Volume (L) = 1.05635
|
|
Activity of water = 0.992
|
|
Ionic strength = 4.789e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 4.508e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 38.68
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109719e+02
|
|
Total O = 5.638717e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.789e-04 4.664e-04 -3.320 -3.331 -0.012 0.00
|
|
OH- 4.628e-10 4.502e-10 -9.335 -9.347 -0.012 -4.59
|
|
H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45
|
|
C(-4) 9.441e-26
|
|
CH4 9.441e-26 9.442e-26 -25.025 -25.025 0.000 32.22
|
|
C(4) 4.508e-01
|
|
CO2 4.503e-01 4.503e-01 -0.347 -0.346 0.000 22.86
|
|
HCO3- 4.789e-04 4.660e-04 -3.320 -3.332 -0.012 25.73
|
|
CO3-2 8.752e-11 7.847e-11 -10.058 -10.105 -0.047 -9.61
|
|
H(0) 1.719e-14
|
|
H2 8.594e-15 8.595e-15 -14.066 -14.066 0.000 28.56
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.467 -50.467 0.000 32.88
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 39 atm)
|
|
|
|
CH4(g) -21.95 -25.02 -3.07 CH4
|
|
CO2(g) 1.52 -0.35 -1.87 CO2 Pressure 38.2 atm, phi 0.875
|
|
H2(g) -10.92 -14.07 -3.15 H2
|
|
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769
|
|
O2(g) -47.35 -50.47 -3.12 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 55.43 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.13e-01 liters/mole
|
|
P * Vm / RT: 0.80070 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.74 5.486e+01 0.825 1.549e+00 2.398e+00 8.489e-01
|
|
H2O(g) -0.24 5.708e-01 0.678 2.025e-02 2.495e-02 4.700e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 6.020e-01 6.017e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.267 Charge balance
|
|
pe = 2.019 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 507
|
|
Density (g/cm3) = 0.98973
|
|
Volume (L) = 1.06647
|
|
Activity of water = 0.990
|
|
Ionic strength = 5.565e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 6.020e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 55.43
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.109625e+02
|
|
Total O = 5.668472e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.565e-04 5.409e-04 -3.255 -3.267 -0.012 0.00
|
|
OH- 4.043e-10 3.925e-10 -9.393 -9.406 -0.013 -4.64
|
|
H2O 5.551e+01 9.898e-01 1.744 -0.004 0.000 18.43
|
|
C(-4) 4.553e-25
|
|
CH4 4.553e-25 4.553e-25 -24.342 -24.342 0.000 32.22
|
|
C(4) 6.020e-01
|
|
CO2 6.014e-01 6.015e-01 -0.221 -0.221 0.000 23.09
|
|
HCO3- 5.565e-04 5.404e-04 -3.255 -3.267 -0.013 25.76
|
|
CO3-2 9.003e-11 8.007e-11 -10.046 -10.097 -0.051 -9.38
|
|
H(0) 2.342e-14
|
|
H2 1.171e-14 1.171e-14 -13.931 -13.931 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.751 -50.751 0.000 32.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 55 atm)
|
|
|
|
CH4(g) -21.26 -24.34 -3.08 CH4
|
|
CO2(g) 1.66 -0.22 -1.88 CO2 Pressure 54.9 atm, phi 0.825
|
|
H2(g) -10.77 -13.93 -3.16 H2
|
|
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.678
|
|
O2(g) -47.63 -50.75 -3.13 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 70.43 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.02e-01 liters/mole
|
|
P * Vm / RT: 0.74386 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.84 6.978e+01 0.782 2.398e+00 3.284e+00 8.855e-01
|
|
H2O(g) -0.19 6.502e-01 0.600 2.495e-02 3.059e-02 5.642e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.166e-01 7.162e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.228 Charge balance
|
|
pe = 2.027 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 556
|
|
Density (g/cm3) = 0.99259
|
|
Volume (L) = 1.07403
|
|
Activity of water = 0.988
|
|
Ionic strength = 6.100e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 7.166e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 70.43
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.109512e+02
|
|
Total O = 5.690809e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.100e-04 5.921e-04 -3.215 -3.228 -0.013 0.00
|
|
OH- 3.736e-10 3.622e-10 -9.428 -9.441 -0.013 -4.69
|
|
H2O 5.551e+01 9.878e-01 1.744 -0.005 0.000 18.42
|
|
C(-4) 9.538e-25
|
|
CH4 9.538e-25 9.540e-25 -24.021 -24.020 0.000 32.22
|
|
C(4) 7.166e-01
|
|
CO2 7.160e-01 7.161e-01 -0.145 -0.145 0.000 23.30
|
|
HCO3- 6.100e-04 5.916e-04 -3.215 -3.228 -0.013 25.80
|
|
CO3-2 9.214e-11 8.153e-11 -10.036 -10.089 -0.053 -9.19
|
|
H(0) 2.671e-14
|
|
H2 1.335e-14 1.336e-14 -13.874 -13.874 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.879 -50.879 0.000 32.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 70 atm)
|
|
|
|
CH4(g) -20.93 -24.02 -3.09 CH4
|
|
CO2(g) 1.74 -0.15 -1.88 CO2 Pressure 69.8 atm, phi 0.782
|
|
H2(g) -10.71 -13.87 -3.16 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.600
|
|
O2(g) -47.75 -50.88 -3.13 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 83.79 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.36e-01 liters/mole
|
|
P * Vm / RT: 0.69266 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.92 8.305e+01 0.745 3.284e+00 4.197e+00 9.133e-01
|
|
H2O(g) -0.13 7.371e-01 0.533 3.059e-02 3.725e-02 6.656e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.035e-01 8.030e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.201 Charge balance
|
|
pe = 2.115 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 590
|
|
Density (g/cm3) = 0.99478
|
|
Volume (L) = 1.07966
|
|
Activity of water = 0.986
|
|
Ionic strength = 6.486e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 8.035e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 83.79
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.109379e+02
|
|
Total O = 5.707491e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.486e-04 6.290e-04 -3.188 -3.201 -0.013 0.00
|
|
OH- 3.553e-10 3.441e-10 -9.449 -9.463 -0.014 -4.73
|
|
H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41
|
|
C(-4) 3.367e-25
|
|
CH4 3.367e-25 3.368e-25 -24.473 -24.473 0.000 32.22
|
|
C(4) 8.035e-01
|
|
CO2 8.029e-01 8.030e-01 -0.095 -0.095 0.000 23.49
|
|
HCO3- 6.486e-04 6.285e-04 -3.188 -3.202 -0.014 25.82
|
|
CO3-2 9.395e-11 8.283e-11 -10.027 -10.082 -0.055 -9.01
|
|
H(0) 1.983e-14
|
|
H2 9.915e-15 9.916e-15 -14.004 -14.004 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.633 -50.633 0.000 32.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 84 atm)
|
|
|
|
CH4(g) -21.38 -24.47 -3.10 CH4
|
|
CO2(g) 1.79 -0.10 -1.89 CO2 Pressure 83.1 atm, phi 0.745
|
|
H2(g) -10.84 -14.00 -3.17 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533
|
|
O2(g) -47.49 -50.63 -3.14 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 95.72 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.93e-01 liters/mole
|
|
P * Vm / RT: 0.64737 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.489e+01 0.714 4.197e+00 5.131e+00 9.336e-01
|
|
H2O(g) -0.08 8.318e-01 0.475 3.725e-02 4.498e-02 7.726e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.701e-01 8.694e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.183 Charge balance
|
|
pe = 1.971 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 616
|
|
Density (g/cm3) = 0.99649
|
|
Volume (L) = 1.08387
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.774e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 8.701e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 95.72
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.109225e+02
|
|
Total O = 5.719999e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.774e-04 6.566e-04 -3.169 -3.183 -0.014 0.00
|
|
OH- 3.436e-10 3.326e-10 -9.464 -9.478 -0.014 -4.77
|
|
H2O 5.551e+01 9.852e-01 1.744 -0.006 0.000 18.40
|
|
C(-4) 7.108e-24
|
|
CH4 7.108e-24 7.109e-24 -23.148 -23.148 0.000 32.22
|
|
C(4) 8.701e-01
|
|
CO2 8.694e-01 8.695e-01 -0.061 -0.061 0.000 23.65
|
|
HCO3- 6.774e-04 6.560e-04 -3.169 -3.183 -0.014 25.85
|
|
CO3-2 9.552e-11 8.401e-11 -10.020 -10.076 -0.056 -8.86
|
|
H(0) 4.134e-14
|
|
H2 2.067e-14 2.067e-14 -13.685 -13.685 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.281 -51.281 0.000 32.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 96 atm)
|
|
|
|
CH4(g) -20.05 -23.15 -3.10 CH4
|
|
CO2(g) 1.83 -0.06 -1.89 CO2 Pressure 94.9 atm, phi 0.714
|
|
H2(g) -10.51 -13.68 -3.17 H2
|
|
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.475
|
|
O2(g) -48.14 -51.28 -3.15 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 106.53 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.63e-01 liters/mole
|
|
P * Vm / RT: 0.60808 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.02 1.056e+02 0.686 5.131e+00 6.079e+00 9.480e-01
|
|
H2O(g) -0.03 9.349e-01 0.426 4.498e-02 5.381e-02 8.837e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.222e-01 9.213e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.169 Charge balance
|
|
pe = 1.982 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 637
|
|
Density (g/cm3) = 0.99785
|
|
Volume (L) = 1.08707
|
|
Activity of water = 0.984
|
|
Ionic strength = 6.997e-04
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 9.222e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 106.53
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.109048e+02
|
|
Total O = 5.729509e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.997e-04 6.779e-04 -3.155 -3.169 -0.014 0.00
|
|
OH- 3.356e-10 3.247e-10 -9.474 -9.489 -0.014 -4.81
|
|
H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.39
|
|
C(-4) 7.838e-24
|
|
CH4 7.838e-24 7.839e-24 -23.106 -23.106 0.000 32.22
|
|
C(4) 9.222e-01
|
|
CO2 9.215e-01 9.217e-01 -0.035 -0.035 0.000 23.80
|
|
HCO3- 6.997e-04 6.772e-04 -3.155 -3.169 -0.014 25.87
|
|
CO3-2 9.693e-11 8.508e-11 -10.014 -10.070 -0.057 -8.72
|
|
H(0) 4.145e-14
|
|
H2 2.073e-14 2.073e-14 -13.683 -13.683 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.293 -51.293 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 107 atm)
|
|
|
|
CH4(g) -20.00 -23.11 -3.11 CH4
|
|
CO2(g) 1.86 -0.04 -1.90 CO2 Pressure 105.6 atm, phi 0.686
|
|
H2(g) -10.50 -13.68 -3.18 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426
|
|
O2(g) -48.14 -51.29 -3.15 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 116.59 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.41e-01 liters/mole
|
|
P * Vm / RT: 0.57474 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.155e+02 0.662 6.079e+00 7.037e+00 9.580e-01
|
|
H2O(g) 0.02 1.047e+00 0.382 5.381e-02 6.379e-02 9.974e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.645e-01 9.634e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.158 Charge balance
|
|
pe = 1.979 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 653
|
|
Density (g/cm3) = 0.99899
|
|
Volume (L) = 1.08957
|
|
Activity of water = 0.984
|
|
Ionic strength = 7.178e-04
|
|
Mass of water (kg) = 9.988e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 9.645e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 116.59
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108849e+02
|
|
Total O = 5.736920e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.178e-04 6.952e-04 -3.144 -3.158 -0.014 0.00
|
|
OH- 3.299e-10 3.190e-10 -9.482 -9.496 -0.015 -4.84
|
|
H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38
|
|
C(-4) 1.062e-23
|
|
CH4 1.062e-23 1.062e-23 -22.974 -22.974 0.000 32.22
|
|
C(4) 9.645e-01
|
|
CO2 9.638e-01 9.639e-01 -0.016 -0.016 0.000 23.93
|
|
HCO3- 7.178e-04 6.945e-04 -3.144 -3.158 -0.014 25.89
|
|
CO3-2 9.822e-11 8.608e-11 -10.008 -10.065 -0.057 -8.60
|
|
H(0) 4.393e-14
|
|
H2 2.197e-14 2.197e-14 -13.658 -13.658 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.352 -51.352 0.000 32.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 117 atm)
|
|
|
|
CH4(g) -19.86 -22.97 -3.11 CH4
|
|
CO2(g) 1.88 -0.02 -1.90 CO2 Pressure 115.5 atm, phi 0.662
|
|
H2(g) -10.48 -13.66 -3.18 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382
|
|
O2(g) -48.20 -51.35 -3.16 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 126.27 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.24e-01 liters/mole
|
|
P * Vm / RT: 0.54727 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.10 1.251e+02 0.639 7.037e+00 8.001e+00 9.645e-01
|
|
H2O(g) 0.07 1.171e+00 0.344 6.379e-02 7.491e-02 1.112e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.000e+00 9.989e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.149 Charge balance
|
|
pe = 2.072 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 667
|
|
Density (g/cm3) = 0.99997
|
|
Volume (L) = 1.09160
|
|
Activity of water = 0.983
|
|
Ionic strength = 7.331e-04
|
|
Mass of water (kg) = 9.986e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.000e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 126.27
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108626e+02
|
|
Total O = 5.742912e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.331e-04 7.099e-04 -3.135 -3.149 -0.014 0.00
|
|
OH- 3.255e-10 3.147e-10 -9.487 -9.502 -0.015 -4.87
|
|
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.38
|
|
C(-4) 2.306e-24
|
|
CH4 2.306e-24 2.307e-24 -23.637 -23.637 0.000 32.22
|
|
C(4) 1.000e+00
|
|
CO2 9.995e-01 9.997e-01 -0.000 -0.000 0.000 24.06
|
|
HCO3- 7.331e-04 7.091e-04 -3.135 -3.149 -0.014 25.90
|
|
CO3-2 9.945e-11 8.705e-11 -10.002 -10.060 -0.058 -8.48
|
|
H(0) 2.954e-14
|
|
H2 1.477e-14 1.477e-14 -13.831 -13.831 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.016 -51.016 0.000 32.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 126 atm)
|
|
|
|
CH4(g) -20.52 -23.64 -3.12 CH4
|
|
CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 125.1 atm, phi 0.639
|
|
H2(g) -10.64 -13.83 -3.19 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344
|
|
O2(g) -47.86 -51.02 -3.16 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 136.00 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.10e-01 liters/mole
|
|
P * Vm / RT: 0.52563 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.13 1.347e+02 0.618 8.001e+00 8.970e+00 9.685e-01
|
|
H2O(g) 0.12 1.309e+00 0.309 7.491e-02 8.717e-02 1.226e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.032e+00 1.030e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.141 Charge balance
|
|
pe = 2.101 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 679
|
|
Density (g/cm3) = 1.00088
|
|
Volume (L) = 1.09332
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.470e-04
|
|
Mass of water (kg) = 9.984e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.032e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 136.00
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108381e+02
|
|
Total O = 5.747995e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.470e-04 7.231e-04 -3.127 -3.141 -0.014 0.00
|
|
OH- 3.221e-10 3.113e-10 -9.492 -9.507 -0.015 -4.90
|
|
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37
|
|
C(-4) 1.601e-24
|
|
CH4 1.601e-24 1.601e-24 -23.796 -23.796 0.000 32.22
|
|
C(4) 1.032e+00
|
|
CO2 1.031e+00 1.032e+00 0.013 0.013 0.000 24.19
|
|
HCO3- 7.470e-04 7.223e-04 -3.127 -3.141 -0.015 25.92
|
|
CO3-2 1.007e-10 8.803e-11 -9.997 -10.055 -0.058 -8.36
|
|
H(0) 2.658e-14
|
|
H2 1.329e-14 1.329e-14 -13.876 -13.876 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.932 -50.932 0.000 32.62
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 136 atm)
|
|
|
|
CH4(g) -20.67 -23.80 -3.12 CH4
|
|
CO2(g) 1.92 0.01 -1.91 CO2 Pressure 134.7 atm, phi 0.618
|
|
H2(g) -10.69 -13.88 -3.19 H2
|
|
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309
|
|
O2(g) -47.77 -50.93 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 146.23 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.96e-02 liters/mole
|
|
P * Vm / RT: 0.50976 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.16 1.448e+02 0.597 8.970e+00 9.940e+00 9.705e-01
|
|
H2O(g) 0.17 1.464e+00 0.278 8.717e-02 1.005e-01 1.338e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.062e+00 1.060e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.133 Charge balance
|
|
pe = 2.028 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 691
|
|
Density (g/cm3) = 1.00175
|
|
Volume (L) = 1.09487
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.602e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.062e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 146.23
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.108113e+02
|
|
Total O = 5.752554e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.602e-04 7.356e-04 -3.119 -3.133 -0.014 0.00
|
|
OH- 3.192e-10 3.084e-10 -9.496 -9.511 -0.015 -4.94
|
|
H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.36
|
|
C(-4) 7.030e-24
|
|
CH4 7.030e-24 7.031e-24 -23.153 -23.153 0.000 32.22
|
|
C(4) 1.062e+00
|
|
CO2 1.061e+00 1.061e+00 0.026 0.026 0.000 24.32
|
|
HCO3- 7.602e-04 7.349e-04 -3.119 -3.134 -0.015 25.94
|
|
CO3-2 1.020e-10 8.907e-11 -9.991 -10.050 -0.059 -8.23
|
|
H(0) 3.795e-14
|
|
H2 1.898e-14 1.898e-14 -13.722 -13.722 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.250 -51.250 0.000 32.59
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 146 atm)
|
|
|
|
CH4(g) -20.03 -23.15 -3.13 CH4
|
|
CO2(g) 1.94 0.03 -1.91 CO2 Pressure 144.8 atm, phi 0.597
|
|
H2(g) -10.53 -13.72 -3.20 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278
|
|
O2(g) -48.08 -51.25 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 157.41 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.07e-02 liters/mole
|
|
P * Vm / RT: 0.49971 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.19 1.558e+02 0.576 9.940e+00 1.091e+01 9.711e-01
|
|
H2O(g) 0.22 1.642e+00 0.250 1.005e-01 1.150e-01 1.444e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.091e+00 1.089e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.126 Charge balance
|
|
pe = 2.101 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 703
|
|
Density (g/cm3) = 1.00262
|
|
Volume (L) = 1.09633
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.733e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.091e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 157.41
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.107825e+02
|
|
Total O = 5.756887e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.733e-04 7.482e-04 -3.112 -3.126 -0.014 0.00
|
|
OH- 3.167e-10 3.059e-10 -9.499 -9.514 -0.015 -4.97
|
|
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.35
|
|
C(-4) 2.123e-24
|
|
CH4 2.123e-24 2.124e-24 -23.673 -23.673 0.000 32.22
|
|
C(4) 1.091e+00
|
|
CO2 1.090e+00 1.091e+00 0.038 0.038 0.000 24.47
|
|
HCO3- 7.733e-04 7.474e-04 -3.112 -3.126 -0.015 25.96
|
|
CO3-2 1.034e-10 9.021e-11 -9.986 -10.045 -0.059 -8.09
|
|
H(0) 2.774e-14
|
|
H2 1.387e-14 1.387e-14 -13.858 -13.858 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.988 -50.988 0.000 32.56
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 157 atm)
|
|
|
|
CH4(g) -20.54 -23.67 -3.13 CH4
|
|
CO2(g) 1.95 0.04 -1.92 CO2 Pressure 155.8 atm, phi 0.576
|
|
H2(g) -10.66 -13.86 -3.20 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250
|
|
O2(g) -47.81 -50.99 -3.18 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 170.07 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.32e-02 liters/mole
|
|
P * Vm / RT: 0.49556 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.23 1.682e+02 0.555 1.091e+01 1.188e+01 9.706e-01
|
|
H2O(g) 0.27 1.847e+00 0.224 1.150e-01 1.304e-01 1.544e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.121e+00 1.118e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.118 Charge balance
|
|
pe = 2.192 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 715
|
|
Density (g/cm3) = 1.00355
|
|
Volume (L) = 1.09777
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.871e-04
|
|
Mass of water (kg) = 9.976e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.121e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 170.07
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.107516e+02
|
|
Total O = 5.761230e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.871e-04 7.613e-04 -3.104 -3.118 -0.014 0.00
|
|
OH- 3.144e-10 3.036e-10 -9.502 -9.518 -0.015 -5.01
|
|
H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.34
|
|
C(-4) 4.685e-25
|
|
CH4 4.685e-25 4.686e-25 -24.329 -24.329 0.000 32.22
|
|
C(4) 1.121e+00
|
|
CO2 1.120e+00 1.120e+00 0.049 0.049 0.000 24.63
|
|
HCO3- 7.871e-04 7.605e-04 -3.104 -3.119 -0.015 25.99
|
|
CO3-2 1.050e-10 9.151e-11 -9.979 -10.039 -0.060 -7.94
|
|
H(0) 1.873e-14
|
|
H2 9.366e-15 9.368e-15 -14.028 -14.028 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 170 atm)
|
|
|
|
CH4(g) -21.19 -24.33 -3.14 CH4
|
|
CO2(g) 1.97 0.05 -1.92 CO2 Pressure 168.2 atm, phi 0.555
|
|
H2(g) -10.82 -14.03 -3.21 H2
|
|
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224
|
|
O2(g) -47.48 -50.66 -3.18 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 184.73 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.69e-02 liters/mole
|
|
P * Vm / RT: 0.49749 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.26 1.826e+02 0.533 1.188e+01 1.285e+01 9.691e-01
|
|
H2O(g) 0.32 2.086e+00 0.200 1.304e-01 1.468e-01 1.634e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.152e+00 1.149e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.110 Charge balance
|
|
pe = 2.112 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 729
|
|
Density (g/cm3) = 1.00454
|
|
Volume (L) = 1.09925
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.018e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.152e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 184.73
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.107189e+02
|
|
Total O = 5.765773e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.018e-04 7.754e-04 -3.096 -3.110 -0.015 0.00
|
|
OH- 3.124e-10 3.016e-10 -9.505 -9.521 -0.015 -5.05
|
|
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.33
|
|
C(-4) 2.378e-24
|
|
CH4 2.378e-24 2.378e-24 -23.624 -23.624 0.000 32.22
|
|
C(4) 1.152e+00
|
|
CO2 1.151e+00 1.152e+00 0.061 0.061 0.000 24.82
|
|
HCO3- 8.018e-04 7.746e-04 -3.096 -3.111 -0.015 26.01
|
|
CO3-2 1.068e-10 9.303e-11 -9.971 -10.031 -0.060 -7.77
|
|
H(0) 2.766e-14
|
|
H2 1.383e-14 1.383e-14 -13.859 -13.859 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.008 -51.008 0.000 32.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 185 atm)
|
|
|
|
CH4(g) -20.48 -23.62 -3.14 CH4
|
|
CO2(g) 1.99 0.06 -1.93 CO2 Pressure 182.6 atm, phi 0.533
|
|
H2(g) -10.65 -13.86 -3.21 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200
|
|
O2(g) -47.82 -51.01 -3.19 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 202.03 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.15e-02 liters/mole
|
|
P * Vm / RT: 0.50577 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.30 1.997e+02 0.510 1.285e+01 1.382e+01 9.669e-01
|
|
H2O(g) 0.37 2.368e+00 0.178 1.468e-01 1.639e-01 1.711e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.186e+00 1.182e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.102 Charge balance
|
|
pe = 1.935 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 743
|
|
Density (g/cm3) = 1.00564
|
|
Volume (L) = 1.10080
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.181e-04
|
|
Mass of water (kg) = 9.970e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.186e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 202.03
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.106847e+02
|
|
Total O = 5.770674e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.181e-04 7.910e-04 -3.087 -3.102 -0.015 0.00
|
|
OH- 3.107e-10 2.998e-10 -9.508 -9.523 -0.015 -5.11
|
|
H2O 5.551e+01 9.798e-01 1.744 -0.009 0.000 18.32
|
|
C(-4) 7.268e-23
|
|
CH4 7.268e-23 7.269e-23 -22.139 -22.139 0.000 32.22
|
|
C(4) 1.186e+00
|
|
CO2 1.185e+00 1.185e+00 0.074 0.074 0.000 25.04
|
|
HCO3- 8.181e-04 7.901e-04 -3.087 -3.102 -0.015 26.04
|
|
CO3-2 1.090e-10 9.483e-11 -9.962 -10.023 -0.061 -7.56
|
|
H(0) 6.385e-14
|
|
H2 3.192e-14 3.193e-14 -13.496 -13.496 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.749 -51.749 0.000 32.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 202 atm)
|
|
|
|
CH4(g) -18.99 -22.14 -3.15 CH4
|
|
CO2(g) 2.01 0.07 -1.93 CO2 Pressure 199.7 atm, phi 0.510
|
|
H2(g) -10.28 -13.50 -3.22 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178
|
|
O2(g) -48.55 -51.75 -3.20 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 222.62 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.68e-02 liters/mole
|
|
P * Vm / RT: 0.52076 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.199e+02 0.487 1.382e+01 1.478e+01 9.642e-01
|
|
H2O(g) 0.43 2.702e+00 0.158 1.639e-01 1.816e-01 1.773e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.222e+00 1.218e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.092 Charge balance
|
|
pe = 1.863 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 760
|
|
Density (g/cm3) = 1.00687
|
|
Volume (L) = 1.10246
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.364e-04
|
|
Mass of water (kg) = 9.967e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.222e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 222.62
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 68
|
|
Total H = 1.106492e+02
|
|
Total O = 5.776067e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.364e-04 8.084e-04 -3.078 -3.092 -0.015 0.00
|
|
OH- 3.091e-10 2.983e-10 -9.510 -9.525 -0.016 -5.17
|
|
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.30
|
|
C(-4) 3.250e-22
|
|
CH4 3.250e-22 3.251e-22 -21.488 -21.488 0.000 32.22
|
|
C(4) 1.222e+00
|
|
CO2 1.221e+00 1.221e+00 0.087 0.087 0.000 25.30
|
|
HCO3- 8.364e-04 8.075e-04 -3.078 -3.093 -0.015 26.08
|
|
CO3-2 1.117e-10 9.700e-11 -9.952 -10.013 -0.061 -7.32
|
|
H(0) 9.091e-14
|
|
H2 4.546e-14 4.547e-14 -13.342 -13.342 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -52.073 -52.073 0.000 32.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 223 atm)
|
|
|
|
CH4(g) -18.33 -21.49 -3.16 CH4
|
|
CO2(g) 2.03 0.09 -1.94 CO2 Pressure 219.9 atm, phi 0.487
|
|
H2(g) -10.11 -13.34 -3.23 H2
|
|
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158
|
|
O2(g) -48.87 -52.07 -3.21 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 247.29 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.27e-02 liters/mole
|
|
P * Vm / RT: 0.54294 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.609e-01
|
|
H2O(g) 0.49 3.098e+00 0.140 1.816e-01 1.997e-01 1.815e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.262e+00 1.257e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.082 Charge balance
|
|
pe = 1.901 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 779
|
|
Density (g/cm3) = 1.00824
|
|
Volume (L) = 1.10424
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.572e-04
|
|
Mass of water (kg) = 9.964e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.262e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 247.29
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 76
|
|
Total H = 1.106129e+02
|
|
Total O = 5.782063e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.572e-04 8.282e-04 -3.067 -3.082 -0.015 0.00
|
|
OH- 3.080e-10 2.970e-10 -9.511 -9.527 -0.016 -5.24
|
|
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.28
|
|
C(-4) 1.965e-22
|
|
CH4 1.965e-22 1.965e-22 -21.707 -21.707 0.000 32.22
|
|
C(4) 1.262e+00
|
|
CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 25.60
|
|
HCO3- 8.572e-04 8.273e-04 -3.067 -3.082 -0.015 26.13
|
|
CO3-2 1.149e-10 9.963e-11 -9.940 -10.002 -0.062 -7.03
|
|
H(0) 7.825e-14
|
|
H2 3.913e-14 3.914e-14 -13.408 -13.407 0.000 28.47
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.963 -51.963 0.000 32.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 247 atm)
|
|
|
|
CH4(g) -18.53 -21.71 -3.18 CH4
|
|
CO2(g) 2.05 0.10 -1.95 CO2 Pressure 244.2 atm, phi 0.464
|
|
H2(g) -10.17 -13.41 -3.24 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140
|
|
O2(g) -48.74 -51.96 -3.22 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 276.93 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.91e-02 liters/mole
|
|
P * Vm / RT: 0.57294 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.734e+02 0.441 1.574e+01 1.670e+01 9.574e-01
|
|
H2O(g) 0.55 3.570e+00 0.123 1.997e-01 2.181e-01 1.836e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.305e+00 1.300e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.070 Charge balance
|
|
pe = 1.928 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 800
|
|
Density (g/cm3) = 1.00978
|
|
Volume (L) = 1.10615
|
|
Activity of water = 0.978
|
|
Ionic strength = 8.811e-04
|
|
Mass of water (kg) = 9.961e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.305e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 276.93
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 84
|
|
Total H = 1.105762e+02
|
|
Total O = 5.788748e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.811e-04 8.509e-04 -3.055 -3.070 -0.015 0.00
|
|
OH- 3.072e-10 2.962e-10 -9.513 -9.528 -0.016 -5.33
|
|
H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.26
|
|
C(-4) 1.464e-22
|
|
CH4 1.464e-22 1.464e-22 -21.834 -21.834 0.000 32.22
|
|
C(4) 1.305e+00
|
|
CO2 1.304e+00 1.304e+00 0.115 0.115 0.000 25.96
|
|
HCO3- 8.811e-04 8.499e-04 -3.055 -3.071 -0.016 26.18
|
|
CO3-2 1.188e-10 1.028e-10 -9.925 -9.988 -0.063 -6.70
|
|
H(0) 7.070e-14
|
|
H2 3.535e-14 3.536e-14 -13.452 -13.452 0.000 28.45
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.899 -51.899 0.000 32.27
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 277 atm)
|
|
|
|
CH4(g) -18.64 -21.83 -3.19 CH4
|
|
CO2(g) 2.08 0.12 -1.97 CO2 Pressure 273.4 atm, phi 0.441
|
|
H2(g) -10.20 -13.45 -3.25 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123
|
|
O2(g) -48.67 -51.90 -3.23 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 312.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.59e-02 liters/mole
|
|
P * Vm / RT: 0.61153 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.49 3.084e+02 0.421 1.670e+01 1.765e+01 9.537e-01
|
|
H2O(g) 0.62 4.131e+00 0.109 2.181e-01 2.364e-01 1.832e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.352e+00 1.346e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.057 Charge balance
|
|
pe = 1.870 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 825
|
|
Density (g/cm3) = 1.01150
|
|
Volume (L) = 1.10820
|
|
Activity of water = 0.977
|
|
Ionic strength = 9.086e-04
|
|
Mass of water (kg) = 9.957e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.352e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 312.56
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 92
|
|
Total H = 1.105396e+02
|
|
Total O = 5.796174e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.086e-04 8.771e-04 -3.042 -3.057 -0.015 0.00
|
|
OH- 3.071e-10 2.959e-10 -9.513 -9.529 -0.016 -5.43
|
|
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.23
|
|
C(-4) 5.449e-22
|
|
CH4 5.449e-22 5.450e-22 -21.264 -21.264 0.000 32.22
|
|
C(4) 1.352e+00
|
|
CO2 1.351e+00 1.351e+00 0.131 0.131 0.000 26.37
|
|
HCO3- 9.086e-04 8.760e-04 -3.042 -3.057 -0.016 26.24
|
|
CO3-2 1.235e-10 1.067e-10 -9.908 -9.972 -0.063 -6.30
|
|
H(0) 9.505e-14
|
|
H2 4.753e-14 4.754e-14 -13.323 -13.323 0.000 28.44
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -52.185 -52.185 0.000 32.18
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 313 atm)
|
|
|
|
CH4(g) -18.06 -21.26 -3.21 CH4
|
|
CO2(g) 2.11 0.13 -1.98 CO2 Pressure 308.4 atm, phi 0.421
|
|
H2(g) -10.06 -13.32 -3.27 H2
|
|
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109
|
|
O2(g) -48.93 -52.18 -3.25 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 21.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 355.43 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.30e-02 liters/mole
|
|
P * Vm / RT: 0.65971 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.54 3.506e+02 0.402 1.765e+01 1.860e+01 9.501e-01
|
|
H2O(g) 0.68 4.795e+00 0.096 2.364e-01 2.544e-01 1.798e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.402e+00 1.396e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.042 Charge balance
|
|
pe = 1.946 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 854
|
|
Density (g/cm3) = 1.01343
|
|
Volume (L) = 1.11035
|
|
Activity of water = 0.976
|
|
Ionic strength = 9.405e-04
|
|
Mass of water (kg) = 9.954e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.402e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 355.43
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 15
|
|
Total H = 1.105036e+02
|
|
Total O = 5.804347e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.405e-04 9.075e-04 -3.027 -3.042 -0.016 0.00
|
|
OH- 3.077e-10 2.964e-10 -9.512 -9.528 -0.016 -5.54
|
|
H2O 5.551e+01 9.761e-01 1.744 -0.010 0.000 18.20
|
|
C(-4) 1.713e-22
|
|
CH4 1.713e-22 1.713e-22 -21.766 -21.766 0.000 32.22
|
|
C(4) 1.402e+00
|
|
CO2 1.401e+00 1.402e+00 0.147 0.147 0.000 26.87
|
|
HCO3- 9.405e-04 9.064e-04 -3.027 -3.043 -0.016 26.31
|
|
CO3-2 1.293e-10 1.115e-10 -9.888 -9.953 -0.064 -5.83
|
|
H(0) 6.852e-14
|
|
H2 3.426e-14 3.427e-14 -13.465 -13.465 0.000 28.42
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.935 -51.935 0.000 32.08
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 355 atm)
|
|
|
|
CH4(g) -18.54 -21.77 -3.23 CH4
|
|
CO2(g) 2.15 0.15 -2.00 CO2 Pressure 350.6 atm, phi 0.402
|
|
H2(g) -10.18 -13.47 -3.29 H2
|
|
H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096
|
|
O2(g) -48.66 -51.94 -3.27 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 407.04 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.04e-02 liters/mole
|
|
P * Vm / RT: 0.71874 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.60 4.015e+02 0.385 1.860e+01 1.955e+01 9.471e-01
|
|
H2O(g) 0.75 5.580e+00 0.085 2.544e-01 2.717e-01 1.732e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.456e+00 1.449e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.025 Charge balance
|
|
pe = 1.989 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 887
|
|
Density (g/cm3) = 1.01556
|
|
Volume (L) = 1.11255
|
|
Activity of water = 0.975
|
|
Ionic strength = 9.779e-04
|
|
Mass of water (kg) = 9.951e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.456e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 407.04
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 53
|
|
Total H = 1.104690e+02
|
|
Total O = 5.813201e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.779e-04 9.431e-04 -3.010 -3.025 -0.016 0.00
|
|
OH- 3.094e-10 2.978e-10 -9.509 -9.526 -0.017 -5.68
|
|
H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 18.16
|
|
C(-4) 1.040e-22
|
|
CH4 1.040e-22 1.040e-22 -21.983 -21.983 0.000 32.22
|
|
C(4) 1.456e+00
|
|
CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 27.44
|
|
HCO3- 9.779e-04 9.419e-04 -3.010 -3.026 -0.016 26.39
|
|
CO3-2 1.364e-10 1.174e-10 -9.865 -9.930 -0.065 -5.28
|
|
H(0) 5.786e-14
|
|
H2 2.893e-14 2.894e-14 -13.539 -13.539 0.000 28.40
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.830 -51.830 0.000 31.97
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 407 atm)
|
|
|
|
CH4(g) -18.73 -21.98 -3.25 CH4
|
|
CO2(g) 2.19 0.16 -2.03 CO2 Pressure 401.5 atm, phi 0.385
|
|
H2(g) -10.23 -13.54 -3.31 H2
|
|
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085
|
|
O2(g) -48.53 -51.83 -3.30 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 469.24 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.81e-02 liters/mole
|
|
P * Vm / RT: 0.79025 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.67 4.627e+02 0.373 1.955e+01 2.050e+01 9.450e-01
|
|
H2O(g) 0.81 6.503e+00 0.076 2.717e-01 2.880e-01 1.631e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.512e+00 1.504e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.007 Charge balance
|
|
pe = 0.852 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 927
|
|
Density (g/cm3) = 1.01792
|
|
Volume (L) = 1.11471
|
|
Activity of water = 0.974
|
|
Ionic strength = 1.022e-03
|
|
Mass of water (kg) = 9.948e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.512e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 469.24
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.104363e+02
|
|
Total O = 5.822563e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.022e-03 9.850e-04 -2.991 -3.007 -0.016 0.00
|
|
OH- 3.125e-10 3.006e-10 -9.505 -9.522 -0.017 -5.83
|
|
H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 18.11
|
|
C(-4) 1.740e-13
|
|
CH4 1.740e-13 1.740e-13 -12.760 -12.759 0.000 32.22
|
|
C(4) 1.512e+00
|
|
CO2 1.511e+00 1.511e+00 0.179 0.179 0.000 28.10
|
|
HCO3- 1.022e-03 9.837e-04 -2.991 -3.007 -0.017 26.49
|
|
CO3-2 1.452e-10 1.247e-10 -9.838 -9.904 -0.066 -4.63
|
|
H(0) 1.111e-11
|
|
H2 5.554e-12 5.555e-12 -11.255 -11.255 0.000 28.38
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.446 -56.446 0.000 31.84
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 469 atm)
|
|
|
|
CH4(g) -9.48 -12.76 -3.28 CH4
|
|
CO2(g) 2.24 0.18 -2.06 CO2 Pressure 462.7 atm, phi 0.373
|
|
H2(g) -7.92 -11.26 -3.33 H2
|
|
H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076
|
|
O2(g) -53.12 -56.45 -3.32 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 544.43 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.60e-02 liters/mole
|
|
P * Vm / RT: 0.87640 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.73 5.368e+02 0.364 2.050e+01 2.144e+01 9.449e-01
|
|
H2O(g) 0.88 7.585e+00 0.068 2.880e-01 3.029e-01 1.490e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.567e+00 1.559e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.985 Charge balance
|
|
pe = 0.862 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 974
|
|
Density (g/cm3) = 1.02052
|
|
Volume (L) = 1.11663
|
|
Activity of water = 0.973
|
|
Ionic strength = 1.074e-03
|
|
Mass of water (kg) = 9.945e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.567e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 544.43
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.104065e+02
|
|
Total O = 5.832097e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.074e-03 1.035e-03 -2.969 -2.985 -0.016 0.00
|
|
OH- 3.175e-10 3.051e-10 -9.498 -9.516 -0.017 -6.01
|
|
H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 18.06
|
|
C(-4) 2.058e-13
|
|
CH4 2.058e-13 2.059e-13 -12.687 -12.686 0.000 32.22
|
|
C(4) 1.567e+00
|
|
CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 28.87
|
|
HCO3- 1.074e-03 1.033e-03 -2.969 -2.986 -0.017 26.61
|
|
CO3-2 1.562e-10 1.337e-10 -9.806 -9.874 -0.068 -3.89
|
|
H(0) 1.089e-11
|
|
H2 5.447e-12 5.449e-12 -11.264 -11.264 0.000 28.36
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.489 -56.489 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 544 atm)
|
|
|
|
CH4(g) -9.37 -12.69 -3.32 CH4
|
|
CO2(g) 2.29 0.19 -2.10 CO2 Pressure 536.8 atm, phi 0.364
|
|
H2(g) -7.90 -11.26 -3.37 H2
|
|
H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068
|
|
O2(g) -53.13 -56.49 -3.36 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 635.80 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.40e-02 liters/mole
|
|
P * Vm / RT: 0.98018 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.80 6.270e+02 0.360 2.144e+01 2.239e+01 9.478e-01
|
|
H2O(g) 0.95 8.849e+00 0.062 3.029e-01 3.160e-01 1.305e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.620e+00 1.611e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.961 Charge balance
|
|
pe = 0.873 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1031
|
|
Density (g/cm3) = 1.02336
|
|
Volume (L) = 1.11804
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.137e-03
|
|
Mass of water (kg) = 9.943e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.620e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 635.80
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.103805e+02
|
|
Total O = 5.841224e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.137e-03 1.095e-03 -2.944 -2.961 -0.017 0.00
|
|
OH- 3.252e-10 3.122e-10 -9.488 -9.506 -0.018 -6.21
|
|
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 17.99
|
|
C(-4) 2.445e-13
|
|
CH4 2.445e-13 2.446e-13 -12.612 -12.612 0.000 32.22
|
|
C(4) 1.620e+00
|
|
CO2 1.619e+00 1.620e+00 0.209 0.209 0.000 29.75
|
|
HCO3- 1.137e-03 1.093e-03 -2.944 -2.961 -0.017 26.74
|
|
CO3-2 1.700e-10 1.450e-10 -9.770 -9.839 -0.069 -3.01
|
|
H(0) 1.057e-11
|
|
H2 5.287e-12 5.289e-12 -11.277 -11.277 0.000 28.33
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.536 -56.536 0.000 31.51
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 636 atm)
|
|
|
|
CH4(g) -9.25 -12.61 -3.37 CH4
|
|
CO2(g) 2.35 0.21 -2.14 CO2 Pressure 627.0 atm, phi 0.360
|
|
H2(g) -7.87 -11.28 -3.41 H2
|
|
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062
|
|
O2(g) -53.13 -56.54 -3.40 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 747.83 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.22e-02 liters/mole
|
|
P * Vm / RT: 1.10582 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.87 7.375e+02 0.363 2.239e+01 2.334e+01 9.558e-01
|
|
H2O(g) 1.01 1.032e+01 0.057 3.160e-01 3.267e-01 1.068e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.665e+00 1.655e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.933 Charge balance
|
|
pe = 0.789 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1100
|
|
Density (g/cm3) = 1.02648
|
|
Volume (L) = 1.11846
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.214e-03
|
|
Mass of water (kg) = 9.941e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.665e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 747.83
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.103591e+02
|
|
Total O = 5.848994e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.214e-03 1.168e-03 -2.916 -2.933 -0.017 0.00
|
|
OH- 3.366e-10 3.228e-10 -9.473 -9.491 -0.018 -6.44
|
|
H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.92
|
|
C(-4) 1.776e-12
|
|
CH4 1.776e-12 1.776e-12 -11.751 -11.751 0.000 32.22
|
|
C(4) 1.665e+00
|
|
CO2 1.664e+00 1.664e+00 0.221 0.221 0.000 30.76
|
|
HCO3- 1.214e-03 1.166e-03 -2.916 -2.933 -0.018 26.90
|
|
CO3-2 1.876e-10 1.593e-10 -9.727 -9.798 -0.071 -2.00
|
|
H(0) 1.591e-11
|
|
H2 7.954e-12 7.956e-12 -11.099 -11.099 0.000 28.29
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.979 -56.979 0.000 31.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 748 atm)
|
|
|
|
CH4(g) -8.33 -11.75 -3.42 CH4
|
|
CO2(g) 2.43 0.22 -2.21 CO2 Pressure 737.5 atm, phi 0.363
|
|
H2(g) -7.65 -11.10 -3.45 H2
|
|
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057
|
|
O2(g) -53.53 -56.98 -3.45 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 887.17 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.06e-02 liters/mole
|
|
P * Vm / RT: 1.25973 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.94 8.751e+02 0.375 2.334e+01 2.432e+01 9.718e-01
|
|
H2O(g) 1.08 1.203e+01 0.053 3.267e-01 3.344e-01 7.694e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.694e+00 1.683e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.900 Charge balance
|
|
pe = 0.810 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1187
|
|
Density (g/cm3) = 1.02993
|
|
Volume (L) = 1.11713
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.311e-03
|
|
Mass of water (kg) = 9.940e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.694e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 887.17
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.103437e+02
|
|
Total O = 5.853871e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.311e-03 1.259e-03 -2.882 -2.900 -0.018 0.00
|
|
OH- 3.537e-10 3.388e-10 -9.451 -9.470 -0.019 -6.70
|
|
H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 17.82
|
|
C(-4) 1.939e-12
|
|
CH4 1.939e-12 1.939e-12 -11.712 -11.712 0.000 32.22
|
|
C(4) 1.694e+00
|
|
CO2 1.692e+00 1.693e+00 0.228 0.229 0.000 31.93
|
|
HCO3- 1.311e-03 1.257e-03 -2.882 -2.901 -0.018 27.09
|
|
CO3-2 2.104e-10 1.778e-10 -9.677 -9.750 -0.073 -0.82
|
|
H(0) 1.462e-11
|
|
H2 7.310e-12 7.312e-12 -11.136 -11.136 0.000 28.25
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.014 -57.014 0.000 31.07
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 887 atm)
|
|
|
|
CH4(g) -8.22 -11.71 -3.49 CH4
|
|
CO2(g) 2.52 0.23 -2.29 CO2 Pressure 875.1 atm, phi 0.375
|
|
H2(g) -7.62 -11.14 -3.51 H2
|
|
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053
|
|
O2(g) -53.50 -57.01 -3.52 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1064.40 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.90e-02 liters/mole
|
|
P * Vm / RT: 1.45222 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.02 1.050e+03 0.401 2.432e+01 2.532e+01 1.001e+00
|
|
H2O(g) 1.15 1.403e+01 0.051 3.344e-01 3.382e-01 3.853e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.693e+00 1.683e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.861 Charge balance
|
|
pe = 0.835 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1298
|
|
Density (g/cm3) = 1.03385
|
|
Volume (L) = 1.11278
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.435e-03
|
|
Mass of water (kg) = 9.939e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.693e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 1064.40
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.103360e+02
|
|
Total O = 5.853380e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.435e-03 1.377e-03 -2.843 -2.861 -0.018 0.00
|
|
OH- 3.798e-10 3.633e-10 -9.420 -9.440 -0.019 -7.00
|
|
H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 17.71
|
|
C(-4) 2.126e-12
|
|
CH4 2.126e-12 2.126e-12 -11.672 -11.672 0.000 32.22
|
|
C(4) 1.693e+00
|
|
CO2 1.692e+00 1.692e+00 0.228 0.228 0.000 33.29
|
|
HCO3- 1.435e-03 1.374e-03 -2.843 -2.862 -0.019 27.30
|
|
CO3-2 2.408e-10 2.023e-10 -9.618 -9.694 -0.076 0.57
|
|
H(0) 1.310e-11
|
|
H2 6.552e-12 6.554e-12 -11.184 -11.184 0.000 28.21
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.057 -57.057 0.000 30.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 1064 atm)
|
|
|
|
CH4(g) -8.10 -11.67 -3.58 CH4
|
|
CO2(g) 2.62 0.23 -2.40 CO2 Pressure 1050.4 atm, phi 0.401
|
|
H2(g) -7.59 -11.18 -3.59 H2
|
|
H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051
|
|
O2(g) -53.46 -57.06 -3.60 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 4.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 4
|
|
100
|
|
USER_GRAPH 2
|
|
-headings 100C
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1.00 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.04e+01 liters/mole
|
|
P * Vm / RT: 0.99132 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 0.401 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.120 Charge balance
|
|
pe = 6.720 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1
|
|
Density (g/cm3) = 0.95835
|
|
Volume (L) = 1.04285
|
|
Activity of water = 1.000
|
|
Ionic strength = 7.610e-07
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1.00
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08
|
|
Iterations = 21
|
|
Total H = 1.109467e+02
|
|
Total O = 5.547337e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96
|
|
H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80
|
|
H(0) 1.629e-29
|
|
H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57
|
|
O(0) 2.746e-15
|
|
O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 1 atm)
|
|
|
|
H2(g) -25.99 -29.09 -3.10 H2
|
|
H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991
|
|
O2(g) -11.75 -14.86 -3.11 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 23.30 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.23e+00 liters/mole
|
|
P * Vm / RT: 0.93392 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.35 2.216e+01 0.939 0.000e+00 7.751e-01 7.751e-01
|
|
H2O(g) 0.06 1.138e+00 0.877 3.285e-02 3.980e-02 6.953e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.251e-01 2.249e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.536 Charge balance
|
|
pe = 9.296 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 365
|
|
Density (g/cm3) = 0.96452
|
|
Volume (L) = 1.05774
|
|
Activity of water = 0.996
|
|
Ionic strength = 2.979e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 2.251e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 23.30
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.109328e+02
|
|
Total O = 5.591628e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 2.979e-04 2.913e-04 -3.526 -3.536 -0.010 0.00
|
|
OH- 2.059e-09 2.012e-09 -8.686 -8.696 -0.010 -6.02
|
|
H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.78
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.821 -87.821 0.000 32.22
|
|
C(4) 2.251e-01
|
|
CO2 2.248e-01 2.248e-01 -0.648 -0.648 0.000 21.19
|
|
HCO3- 2.979e-04 2.911e-04 -3.526 -3.536 -0.010 24.74
|
|
CO3-2 7.904e-11 7.207e-11 -10.102 -10.142 -0.040 -16.94
|
|
H(0) 1.654e-29
|
|
H2 8.271e-30 8.272e-30 -29.082 -29.082 0.000 28.56
|
|
O(0) 2.541e-15
|
|
O2 1.271e-15 1.271e-15 -14.896 -14.896 0.000 33.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 23 atm)
|
|
|
|
CH4(g) -84.75 -87.82 -3.07 CH4
|
|
CO2(g) 1.32 -0.65 -1.97 CO2 Pressure 22.2 atm, phi 0.939
|
|
H2(g) -25.97 -29.08 -3.11 H2
|
|
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877
|
|
O2(g) -11.77 -14.90 -3.13 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 44.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.09e-01 liters/mole
|
|
P * Vm / RT: 0.87720 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.63 4.285e+01 0.888 7.751e-01 1.595e+00 8.201e-01
|
|
H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.343e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 4.052e-01 4.048e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.406 Charge balance
|
|
pe = 1.876 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 492
|
|
Density (g/cm3) = 0.96943
|
|
Volume (L) = 1.06949
|
|
Activity of water = 0.993
|
|
Ionic strength = 4.027e-04
|
|
Mass of water (kg) = 9.991e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 4.052e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 44.14
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.109161e+02
|
|
Total O = 5.626768e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.027e-04 3.924e-04 -3.395 -3.406 -0.011 0.00
|
|
OH- 1.556e-09 1.514e-09 -8.808 -8.820 -0.012 -6.11
|
|
H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76
|
|
C(-4) 6.583e-28
|
|
CH4 6.583e-28 6.583e-28 -27.182 -27.182 0.000 32.22
|
|
C(4) 4.052e-01
|
|
CO2 4.048e-01 4.048e-01 -0.393 -0.393 0.000 21.54
|
|
HCO3- 4.027e-04 3.921e-04 -3.395 -3.407 -0.012 24.81
|
|
CO3-2 8.243e-11 7.410e-11 -10.084 -10.130 -0.046 -16.56
|
|
H(0) 2.037e-14
|
|
H2 1.018e-14 1.018e-14 -13.992 -13.992 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.095 -45.095 0.000 33.76
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 44 atm)
|
|
|
|
CH4(g) -24.10 -27.18 -3.08 CH4
|
|
CO2(g) 1.58 -0.39 -1.97 CO2 Pressure 42.8 atm, phi 0.888
|
|
H2(g) -10.87 -13.99 -3.12 H2
|
|
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779
|
|
O2(g) -41.96 -45.09 -3.14 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 63.43 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.98e-01 liters/mole
|
|
P * Vm / RT: 0.82518 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.79 6.196e+01 0.843 1.595e+00 2.452e+00 8.570e-01
|
|
H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.799e-02 9.848e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 5.484e-01 5.478e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.339 Charge balance
|
|
pe = 2.000 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 575
|
|
Density (g/cm3) = 0.97333
|
|
Volume (L) = 1.07868
|
|
Activity of water = 0.991
|
|
Ionic strength = 4.713e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 5.484e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 63.43
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.108964e+02
|
|
Total O = 5.654386e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.713e-04 4.583e-04 -3.327 -3.339 -0.012 0.00
|
|
OH- 1.353e-09 1.314e-09 -8.869 -8.881 -0.013 -6.19
|
|
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74
|
|
C(-4) 3.093e-28
|
|
CH4 3.093e-28 3.093e-28 -27.510 -27.510 0.000 32.22
|
|
C(4) 5.484e-01
|
|
CO2 5.479e-01 5.480e-01 -0.261 -0.261 0.000 21.86
|
|
HCO3- 4.713e-04 4.580e-04 -3.327 -3.339 -0.012 24.87
|
|
CO3-2 8.525e-11 7.600e-11 -10.069 -10.119 -0.050 -16.22
|
|
H(0) 1.545e-14
|
|
H2 7.724e-15 7.725e-15 -14.112 -14.112 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.872 -44.872 0.000 33.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 63 atm)
|
|
|
|
CH4(g) -24.42 -27.51 -3.09 CH4
|
|
CO2(g) 1.72 -0.26 -1.98 CO2 Pressure 62.0 atm, phi 0.843
|
|
H2(g) -10.99 -14.11 -3.13 H2
|
|
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694
|
|
O2(g) -41.73 -44.87 -3.14 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 81.22 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.93e-01 liters/mole
|
|
P * Vm / RT: 0.77836 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.90 7.956e+01 0.804 2.452e+00 3.338e+00 8.861e-01
|
|
H2O(g) 0.22 1.655e+00 0.620 5.799e-02 6.944e-02 1.144e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 6.626e-01 6.617e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.296 Charge balance
|
|
pe = 2.085 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 635
|
|
Density (g/cm3) = 0.97646
|
|
Volume (L) = 1.08587
|
|
Activity of water = 0.989
|
|
Ionic strength = 5.208e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 6.626e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 81.22
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108736e+02
|
|
Total O = 5.676025e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.208e-04 5.058e-04 -3.283 -3.296 -0.013 0.00
|
|
OH- 1.243e-09 1.206e-09 -8.905 -8.919 -0.013 -6.27
|
|
H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72
|
|
C(-4) 1.691e-28
|
|
CH4 1.691e-28 1.691e-28 -27.772 -27.772 0.000 32.22
|
|
C(4) 6.626e-01
|
|
CO2 6.621e-01 6.621e-01 -0.179 -0.179 0.000 22.14
|
|
HCO3- 5.208e-04 5.054e-04 -3.283 -3.296 -0.013 24.92
|
|
CO3-2 8.773e-11 7.778e-11 -10.057 -10.109 -0.052 -15.91
|
|
H(0) 1.253e-14
|
|
H2 6.267e-15 6.268e-15 -14.203 -14.203 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.705 -44.705 0.000 33.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 81 atm)
|
|
|
|
CH4(g) -24.67 -27.77 -3.10 CH4
|
|
CO2(g) 1.81 -0.18 -1.99 CO2 Pressure 79.6 atm, phi 0.804
|
|
H2(g) -11.07 -14.20 -3.13 H2
|
|
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620
|
|
O2(g) -41.55 -44.71 -3.15 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 97.70 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.31e-01 liters/mole
|
|
P * Vm / RT: 0.73701 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.584e+01 0.770 3.338e+00 4.247e+00 9.084e-01
|
|
H2O(g) 0.27 1.863e+00 0.556 6.944e-02 8.253e-02 1.310e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.545e-01 7.534e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.266 Charge balance
|
|
pe = 2.086 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 681
|
|
Density (g/cm3) = 0.97899
|
|
Volume (L) = 1.09152
|
|
Activity of water = 0.987
|
|
Ionic strength = 5.584e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 7.545e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 97.70
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108474e+02
|
|
Total O = 5.693039e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.584e-04 5.418e-04 -3.253 -3.266 -0.013 0.00
|
|
OH- 1.176e-09 1.139e-09 -8.930 -8.943 -0.014 -6.33
|
|
H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71
|
|
C(-4) 3.198e-28
|
|
CH4 3.198e-28 3.198e-28 -27.495 -27.495 0.000 32.22
|
|
C(4) 7.545e-01
|
|
CO2 7.539e-01 7.540e-01 -0.123 -0.123 0.000 22.40
|
|
HCO3- 5.584e-04 5.413e-04 -3.253 -3.267 -0.013 24.97
|
|
CO3-2 8.996e-11 7.945e-11 -10.046 -10.100 -0.054 -15.63
|
|
H(0) 1.409e-14
|
|
H2 7.043e-15 7.044e-15 -14.152 -14.152 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.820 -44.820 0.000 33.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 98 atm)
|
|
|
|
CH4(g) -24.39 -27.50 -3.11 CH4
|
|
CO2(g) 1.87 -0.12 -1.99 CO2 Pressure 95.8 atm, phi 0.770
|
|
H2(g) -11.01 -14.15 -3.14 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556
|
|
O2(g) -41.66 -44.82 -3.16 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 113.13 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.90e-01 liters/mole
|
|
P * Vm / RT: 0.70120 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.05 1.110e+02 0.740 4.247e+00 5.172e+00 9.250e-01
|
|
H2O(g) 0.32 2.090e+00 0.499 8.253e-02 9.732e-02 1.479e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.298e-01 8.283e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.244 Charge balance
|
|
pe = 1.929 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 717
|
|
Density (g/cm3) = 0.98110
|
|
Volume (L) = 1.09601
|
|
Activity of water = 0.986
|
|
Ionic strength = 5.883e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 8.298e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 113.13
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.108178e+02
|
|
Total O = 5.706553e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.883e-04 5.703e-04 -3.230 -3.244 -0.013 0.00
|
|
OH- 1.131e-09 1.095e-09 -8.947 -8.961 -0.014 -6.40
|
|
H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70
|
|
C(-4) 9.317e-27
|
|
CH4 9.317e-27 9.318e-27 -26.031 -26.031 0.000 32.22
|
|
C(4) 8.298e-01
|
|
CO2 8.292e-01 8.293e-01 -0.081 -0.081 0.000 22.65
|
|
HCO3- 5.883e-04 5.698e-04 -3.230 -3.244 -0.014 25.01
|
|
CO3-2 9.202e-11 8.102e-11 -10.036 -10.091 -0.055 -15.37
|
|
H(0) 3.166e-14
|
|
H2 1.583e-14 1.583e-14 -13.800 -13.800 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.537 -45.537 0.000 33.54
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 113 atm)
|
|
|
|
CH4(g) -22.92 -26.03 -3.12 CH4
|
|
CO2(g) 1.91 -0.08 -2.00 CO2 Pressure 111.0 atm, phi 0.740
|
|
H2(g) -10.65 -13.80 -3.15 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499
|
|
O2(g) -42.37 -45.54 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 127.84 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.61e-01 liters/mole
|
|
P * Vm / RT: 0.67093 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.10 1.255e+02 0.713 5.172e+00 6.109e+00 9.372e-01
|
|
H2O(g) 0.37 2.338e+00 0.450 9.732e-02 1.138e-01 1.649e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.930e-01 8.912e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.226 Charge balance
|
|
pe = 1.901 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 747
|
|
Density (g/cm3) = 0.98289
|
|
Volume (L) = 1.09966
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.129e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 8.930e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 127.84
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.107848e+02
|
|
Total O = 5.717470e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.129e-04 5.939e-04 -3.213 -3.226 -0.014 0.00
|
|
OH- 1.099e-09 1.063e-09 -8.959 -8.973 -0.014 -6.46
|
|
H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68
|
|
C(-4) 2.268e-26
|
|
CH4 2.268e-26 2.269e-26 -25.644 -25.644 0.000 32.22
|
|
C(4) 8.930e-01
|
|
CO2 8.924e-01 8.925e-01 -0.049 -0.049 0.000 22.87
|
|
HCO3- 6.129e-04 5.934e-04 -3.213 -3.227 -0.014 25.05
|
|
CO3-2 9.397e-11 8.254e-11 -10.027 -10.083 -0.056 -15.13
|
|
H(0) 3.849e-14
|
|
H2 1.924e-14 1.925e-14 -13.716 -13.716 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.718 -45.718 0.000 33.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 128 atm)
|
|
|
|
CH4(g) -22.52 -25.64 -3.12 CH4
|
|
CO2(g) 1.95 -0.05 -2.00 CO2 Pressure 125.5 atm, phi 0.713
|
|
H2(g) -10.56 -13.72 -3.15 H2
|
|
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450
|
|
O2(g) -42.54 -45.72 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 142.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.39e-01 liters/mole
|
|
P * Vm / RT: 0.64613 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.14 1.396e+02 0.688 6.109e+00 7.055e+00 9.458e-01
|
|
H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.477e-01 9.454e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.212 Charge balance
|
|
pe = 1.848 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 772
|
|
Density (g/cm3) = 0.98447
|
|
Volume (L) = 1.10269
|
|
Activity of water = 0.984
|
|
Ionic strength = 6.341e-04
|
|
Mass of water (kg) = 9.976e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 9.477e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 142.19
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.107484e+02
|
|
Total O = 5.726502e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.341e-04 6.141e-04 -3.198 -3.212 -0.014 0.00
|
|
OH- 1.075e-09 1.039e-09 -8.969 -8.983 -0.015 -6.51
|
|
H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67
|
|
C(-4) 8.308e-26
|
|
CH4 8.308e-26 8.309e-26 -25.080 -25.080 0.000 32.22
|
|
C(4) 9.477e-01
|
|
CO2 9.470e-01 9.472e-01 -0.024 -0.024 0.000 23.09
|
|
HCO3- 6.341e-04 6.136e-04 -3.198 -3.212 -0.014 25.09
|
|
CO3-2 9.585e-11 8.403e-11 -10.018 -10.076 -0.057 -14.89
|
|
H(0) 5.201e-14
|
|
H2 2.601e-14 2.601e-14 -13.585 -13.585 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.991 -45.991 0.000 33.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 142 atm)
|
|
|
|
CH4(g) -21.95 -25.08 -3.13 CH4
|
|
CO2(g) 1.98 -0.02 -2.01 CO2 Pressure 139.6 atm, phi 0.688
|
|
H2(g) -10.43 -13.58 -3.16 H2
|
|
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406
|
|
O2(g) -42.81 -45.99 -3.18 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 156.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.23e-01 liters/mole
|
|
P * Vm / RT: 0.62675 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.19 1.536e+02 0.666 7.055e+00 8.006e+00 9.516e-01
|
|
H2O(g) 0.46 2.914e+00 0.367 1.320e-01 1.518e-01 1.983e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.966e-01 9.938e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.199 Charge balance
|
|
pe = 1.849 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 795
|
|
Density (g/cm3) = 0.98591
|
|
Volume (L) = 1.10528
|
|
Activity of water = 0.983
|
|
Ionic strength = 6.531e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 9.966e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 156.56
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.107088e+02
|
|
Total O = 5.734203e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.531e-04 6.323e-04 -3.185 -3.199 -0.014 0.00
|
|
OH- 1.056e-09 1.021e-09 -8.976 -8.991 -0.015 -6.57
|
|
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66
|
|
C(-4) 1.061e-25
|
|
CH4 1.061e-25 1.062e-25 -24.974 -24.974 0.000 32.22
|
|
C(4) 9.966e-01
|
|
CO2 9.959e-01 9.961e-01 -0.002 -0.002 0.000 23.31
|
|
HCO3- 6.531e-04 6.317e-04 -3.185 -3.200 -0.014 25.13
|
|
CO3-2 9.774e-11 8.553e-11 -10.010 -10.068 -0.058 -14.66
|
|
H(0) 5.414e-14
|
|
H2 2.707e-14 2.707e-14 -13.568 -13.567 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.038 -46.038 0.000 33.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 157 atm)
|
|
|
|
CH4(g) -21.84 -24.97 -3.14 CH4
|
|
CO2(g) 2.01 -0.00 -2.01 CO2 Pressure 153.6 atm, phi 0.666
|
|
H2(g) -10.40 -13.57 -3.16 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367
|
|
O2(g) -42.85 -46.04 -3.19 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 171.39 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.09e-01 liters/mole
|
|
P * Vm / RT: 0.61275 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.23 1.681e+02 0.644 8.006e+00 8.961e+00 9.553e-01
|
|
H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.141e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.042e+00 1.039e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.188 Charge balance
|
|
pe = 1.914 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 817
|
|
Density (g/cm3) = 0.98727
|
|
Volume (L) = 1.10759
|
|
Activity of water = 0.982
|
|
Ionic strength = 6.708e-04
|
|
Mass of water (kg) = 9.969e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.042e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 171.39
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.106660e+02
|
|
Total O = 5.741009e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.708e-04 6.492e-04 -3.173 -3.188 -0.014 0.00
|
|
OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.63
|
|
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64
|
|
C(-4) 4.006e-26
|
|
CH4 4.006e-26 4.006e-26 -25.397 -25.397 0.000 32.22
|
|
C(4) 1.042e+00
|
|
CO2 1.041e+00 1.041e+00 0.018 0.018 0.000 23.54
|
|
HCO3- 6.708e-04 6.485e-04 -3.173 -3.188 -0.015 25.17
|
|
CO3-2 9.969e-11 8.710e-11 -10.001 -10.060 -0.059 -14.42
|
|
H(0) 4.159e-14
|
|
H2 2.079e-14 2.080e-14 -13.682 -13.682 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.820 -45.820 0.000 33.36
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 171 atm)
|
|
|
|
CH4(g) -22.26 -25.40 -3.14 CH4
|
|
CO2(g) 2.03 0.02 -2.02 CO2 Pressure 168.1 atm, phi 0.644
|
|
H2(g) -10.51 -13.68 -3.17 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.3 atm, phi 0.331
|
|
O2(g) -42.63 -45.82 -3.20 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 187.12 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.89e-02 liters/mole
|
|
P * Vm / RT: 0.60415 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.26 1.835e+02 0.623 8.961e+00 9.919e+00 9.573e-01
|
|
H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.085e+00 1.081e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.177 Charge balance
|
|
pe = 1.921 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 837
|
|
Density (g/cm3) = 0.98859
|
|
Volume (L) = 1.10971
|
|
Activity of water = 0.982
|
|
Ionic strength = 6.880e-04
|
|
Mass of water (kg) = 9.965e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.085e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 187.12
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.106202e+02
|
|
Total O = 5.747265e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.880e-04 6.656e-04 -3.162 -3.177 -0.014 0.00
|
|
OH- 1.029e-09 9.937e-10 -8.988 -9.003 -0.015 -6.69
|
|
H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63
|
|
C(-4) 4.424e-26
|
|
CH4 4.424e-26 4.425e-26 -25.354 -25.354 0.000 32.22
|
|
C(4) 1.085e+00
|
|
CO2 1.084e+00 1.085e+00 0.035 0.035 0.000 23.77
|
|
HCO3- 6.880e-04 6.649e-04 -3.162 -3.177 -0.015 25.21
|
|
CO3-2 1.018e-10 8.878e-11 -9.992 -10.052 -0.059 -14.17
|
|
H(0) 4.181e-14
|
|
H2 2.090e-14 2.091e-14 -13.680 -13.680 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.837 -45.837 0.000 33.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 187 atm)
|
|
|
|
CH4(g) -22.20 -25.35 -3.15 CH4
|
|
CO2(g) 2.06 0.04 -2.02 CO2 Pressure 183.5 atm, phi 0.623
|
|
H2(g) -10.50 -13.68 -3.18 H2
|
|
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300
|
|
O2(g) -42.63 -45.84 -3.20 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 204.22 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.01e-02 liters/mole
|
|
P * Vm / RT: 0.60101 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.30 2.002e+02 0.602 9.919e+00 1.088e+01 9.580e-01
|
|
H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.423e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.128e+00 1.123e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.166 Charge balance
|
|
pe = 2.005 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 858
|
|
Density (g/cm3) = 0.98992
|
|
Volume (L) = 1.11173
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.052e-04
|
|
Mass of water (kg) = 9.960e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.128e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 204.22
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.105717e+02
|
|
Total O = 5.753248e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.052e-04 6.820e-04 -3.152 -3.166 -0.015 0.00
|
|
OH- 1.018e-09 9.832e-10 -8.992 -9.007 -0.015 -6.76
|
|
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61
|
|
C(-4) 1.161e-26
|
|
CH4 1.161e-26 1.161e-26 -25.935 -25.935 0.000 32.22
|
|
C(4) 1.128e+00
|
|
CO2 1.127e+00 1.127e+00 0.052 0.052 0.000 24.02
|
|
HCO3- 7.052e-04 6.813e-04 -3.152 -3.167 -0.015 25.26
|
|
CO3-2 1.040e-10 9.061e-11 -9.983 -10.043 -0.060 -13.91
|
|
H(0) 2.933e-14
|
|
H2 1.466e-14 1.467e-14 -13.834 -13.834 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.543 -45.543 0.000 33.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 204 atm)
|
|
|
|
CH4(g) -22.78 -25.94 -3.16 CH4
|
|
CO2(g) 2.08 0.05 -2.03 CO2 Pressure 200.2 atm, phi 0.602
|
|
H2(g) -10.65 -13.83 -3.18 H2
|
|
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271
|
|
O2(g) -42.33 -45.54 -3.21 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 223.23 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.28e-02 liters/mole
|
|
P * Vm / RT: 0.60349 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.187e+02 0.582 1.088e+01 1.183e+01 9.576e-01
|
|
H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.541e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.171e+00 1.166e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.156 Charge balance
|
|
pe = 1.973 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 880
|
|
Density (g/cm3) = 0.99129
|
|
Volume (L) = 1.11370
|
|
Activity of water = 0.980
|
|
Ionic strength = 7.229e-04
|
|
Mass of water (kg) = 9.956e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.171e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 223.23
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.105209e+02
|
|
Total O = 5.759186e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.229e-04 6.989e-04 -3.141 -3.156 -0.015 0.00
|
|
OH- 1.009e-09 9.742e-10 -8.996 -9.011 -0.015 -6.83
|
|
H2O 5.551e+01 9.801e-01 1.744 -0.009 0.000 18.60
|
|
C(-4) 2.603e-26
|
|
CH4 2.603e-26 2.604e-26 -25.584 -25.584 0.000 32.22
|
|
C(4) 1.171e+00
|
|
CO2 1.170e+00 1.170e+00 0.068 0.068 0.000 24.30
|
|
HCO3- 7.229e-04 6.982e-04 -3.141 -3.156 -0.015 25.31
|
|
CO3-2 1.065e-10 9.268e-11 -9.972 -10.033 -0.061 -13.61
|
|
H(0) 3.515e-14
|
|
H2 1.757e-14 1.758e-14 -13.755 -13.755 0.000 28.47
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.715 -45.715 0.000 33.21
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 223 atm)
|
|
|
|
CH4(g) -22.42 -25.58 -3.17 CH4
|
|
CO2(g) 2.10 0.07 -2.04 CO2 Pressure 218.7 atm, phi 0.582
|
|
H2(g) -10.56 -13.76 -3.19 H2
|
|
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244
|
|
O2(g) -42.50 -45.71 -3.22 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 244.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.66e-02 liters/mole
|
|
P * Vm / RT: 0.61178 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.38 2.396e+02 0.562 1.183e+01 1.279e+01 9.564e-01
|
|
H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.638e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.215e+00 1.209e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.145 Charge balance
|
|
pe = 1.931 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 902
|
|
Density (g/cm3) = 0.99273
|
|
Volume (L) = 1.11570
|
|
Activity of water = 0.979
|
|
Ionic strength = 7.417e-04
|
|
Mass of water (kg) = 9.951e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.215e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 244.71
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 38
|
|
Total H = 1.104682e+02
|
|
Total O = 5.765268e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.417e-04 7.168e-04 -3.130 -3.145 -0.015 0.00
|
|
OH- 1.002e-09 9.667e-10 -8.999 -9.015 -0.016 -6.91
|
|
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58
|
|
C(-4) 6.962e-26
|
|
CH4 6.962e-26 6.963e-26 -25.157 -25.157 0.000 32.22
|
|
C(4) 1.215e+00
|
|
CO2 1.215e+00 1.215e+00 0.084 0.084 0.000 24.60
|
|
HCO3- 7.417e-04 7.161e-04 -3.130 -3.145 -0.015 25.36
|
|
CO3-2 1.094e-10 9.503e-11 -9.961 -10.022 -0.061 -13.28
|
|
H(0) 4.396e-14
|
|
H2 2.198e-14 2.198e-14 -13.658 -13.658 0.000 28.46
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.926 -45.926 0.000 33.14
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 245 atm)
|
|
|
|
CH4(g) -21.98 -25.16 -3.18 CH4
|
|
CO2(g) 2.13 0.08 -2.05 CO2 Pressure 239.6 atm, phi 0.562
|
|
H2(g) -10.46 -13.66 -3.20 H2
|
|
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220
|
|
O2(g) -42.70 -45.93 -3.23 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 269.29 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.12e-02 liters/mole
|
|
P * Vm / RT: 0.62619 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.42 2.636e+02 0.543 1.279e+01 1.375e+01 9.545e-01
|
|
H2O(g) 0.76 5.737e+00 0.198 2.721e-01 2.992e-01 2.710e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.262e+00 1.255e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.133 Charge balance
|
|
pe = 1.876 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 927
|
|
Density (g/cm3) = 0.99426
|
|
Volume (L) = 1.11774
|
|
Activity of water = 0.979
|
|
Ionic strength = 7.620e-04
|
|
Mass of water (kg) = 9.946e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.262e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 269.29
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 45
|
|
Total H = 1.104140e+02
|
|
Total O = 5.771651e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.620e-04 7.362e-04 -3.118 -3.133 -0.015 0.00
|
|
OH- 9.960e-10 9.606e-10 -9.002 -9.017 -0.016 -7.00
|
|
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56
|
|
C(-4) 2.368e-25
|
|
CH4 2.368e-25 2.369e-25 -24.626 -24.626 0.000 32.22
|
|
C(4) 1.262e+00
|
|
CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 24.95
|
|
HCO3- 7.620e-04 7.354e-04 -3.118 -3.133 -0.015 25.43
|
|
CO3-2 1.127e-10 9.776e-11 -9.948 -10.010 -0.062 -12.91
|
|
H(0) 5.826e-14
|
|
H2 2.913e-14 2.913e-14 -13.536 -13.536 0.000 28.45
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.189 -46.189 0.000 33.08
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 269 atm)
|
|
|
|
CH4(g) -21.44 -24.63 -3.19 CH4
|
|
CO2(g) 2.16 0.10 -2.05 CO2 Pressure 263.6 atm, phi 0.543
|
|
H2(g) -10.33 -13.54 -3.21 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198
|
|
O2(g) -42.95 -46.19 -3.24 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 297.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.66e-02 liters/mole
|
|
P * Vm / RT: 0.64712 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.46 2.912e+02 0.524 1.375e+01 1.470e+01 9.522e-01
|
|
H2O(g) 0.81 6.475e+00 0.179 2.992e-01 3.268e-01 2.753e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.310e+00 1.303e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.121 Charge balance
|
|
pe = 1.820 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 954
|
|
Density (g/cm3) = 0.99590
|
|
Volume (L) = 1.11987
|
|
Activity of water = 0.978
|
|
Ionic strength = 7.843e-04
|
|
Mass of water (kg) = 9.941e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.310e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 297.71
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 81
|
|
Total H = 1.103589e+02
|
|
Total O = 5.778462e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.843e-04 7.574e-04 -3.106 -3.121 -0.015 0.00
|
|
OH- 9.917e-10 9.560e-10 -9.004 -9.020 -0.016 -7.10
|
|
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54
|
|
C(-4) 8.333e-25
|
|
CH4 8.333e-25 8.335e-25 -24.079 -24.079 0.000 32.22
|
|
C(4) 1.310e+00
|
|
CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 25.34
|
|
HCO3- 7.843e-04 7.565e-04 -3.106 -3.121 -0.016 25.50
|
|
CO3-2 1.166e-10 1.010e-10 -9.933 -9.996 -0.063 -12.49
|
|
H(0) 7.767e-14
|
|
H2 3.883e-14 3.884e-14 -13.411 -13.411 0.000 28.44
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.461 -46.461 0.000 33.00
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 298 atm)
|
|
|
|
CH4(g) -20.88 -24.08 -3.20 CH4
|
|
CO2(g) 2.18 0.12 -2.07 CO2 Pressure 291.2 atm, phi 0.524
|
|
H2(g) -10.19 -13.41 -3.22 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179
|
|
O2(g) -43.21 -46.46 -3.25 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 330.76 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.25e-02 liters/mole
|
|
P * Vm / RT: 0.67507 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.51 3.234e+02 0.507 1.470e+01 1.565e+01 9.495e-01
|
|
H2O(g) 0.86 7.326e+00 0.161 3.268e-01 3.544e-01 2.763e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.362e+00 1.353e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.107 Charge balance
|
|
pe = 1.825 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 983
|
|
Density (g/cm3) = 0.99766
|
|
Volume (L) = 1.12210
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.090e-04
|
|
Mass of water (kg) = 9.936e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.362e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 330.76
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 87
|
|
Total H = 1.103037e+02
|
|
Total O = 5.785795e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.090e-04 7.809e-04 -3.092 -3.107 -0.015 0.00
|
|
OH- 9.894e-10 9.533e-10 -9.005 -9.021 -0.016 -7.22
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51
|
|
C(-4) 9.807e-25
|
|
CH4 9.807e-25 9.809e-25 -24.008 -24.008 0.000 32.22
|
|
C(4) 1.362e+00
|
|
CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 25.79
|
|
HCO3- 8.090e-04 7.800e-04 -3.092 -3.108 -0.016 25.58
|
|
CO3-2 1.212e-10 1.047e-10 -9.916 -9.980 -0.063 -12.01
|
|
H(0) 7.849e-14
|
|
H2 3.925e-14 3.925e-14 -13.406 -13.406 0.000 28.43
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.495 -46.495 0.000 32.91
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 331 atm)
|
|
|
|
CH4(g) -20.79 -24.01 -3.22 CH4
|
|
CO2(g) 2.21 0.13 -2.08 CO2 Pressure 323.4 atm, phi 0.507
|
|
H2(g) -10.17 -13.41 -3.23 H2
|
|
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161
|
|
O2(g) -43.23 -46.50 -3.27 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 369.42 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.89e-02 liters/mole
|
|
P * Vm / RT: 0.71071 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.56 3.611e+02 0.491 1.565e+01 1.659e+01 9.468e-01
|
|
H2O(g) 0.92 8.308e+00 0.145 3.544e-01 3.817e-01 2.736e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.416e+00 1.406e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.093 Charge balance
|
|
pe = 1.846 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1017
|
|
Density (g/cm3) = 0.99957
|
|
Volume (L) = 1.12442
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.367e-04
|
|
Mass of water (kg) = 9.931e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.416e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 369.42
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 95
|
|
Total H = 1.102490e+02
|
|
Total O = 5.793705e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.367e-04 8.073e-04 -3.077 -3.093 -0.016 0.00
|
|
OH- 9.894e-10 9.528e-10 -9.005 -9.021 -0.016 -7.35
|
|
H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48
|
|
C(-4) 8.495e-25
|
|
CH4 8.495e-25 8.497e-25 -24.071 -24.071 0.000 32.22
|
|
C(4) 1.416e+00
|
|
CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 26.30
|
|
HCO3- 8.367e-04 8.063e-04 -3.077 -3.094 -0.016 25.67
|
|
CO3-2 1.266e-10 1.092e-10 -9.897 -9.962 -0.064 -11.47
|
|
H(0) 7.319e-14
|
|
H2 3.660e-14 3.660e-14 -13.437 -13.436 0.000 28.41
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.464 -46.464 0.000 32.80
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 369 atm)
|
|
|
|
CH4(g) -20.84 -24.07 -3.23 CH4
|
|
CO2(g) 2.25 0.15 -2.10 CO2 Pressure 361.1 atm, phi 0.491
|
|
H2(g) -10.19 -13.44 -3.25 H2
|
|
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145
|
|
O2(g) -43.18 -46.46 -3.29 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 20.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 414.81 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.57e-02 liters/mole
|
|
P * Vm / RT: 0.75484 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.61 4.054e+02 0.476 1.659e+01 1.754e+01 9.442e-01
|
|
H2O(g) 0.97 9.440e+00 0.131 3.817e-01 4.084e-01 2.666e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.473e+00 1.462e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.077 Charge balance
|
|
pe = 1.933 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1055
|
|
Density (g/cm3) = 1.00163
|
|
Volume (L) = 1.12681
|
|
Activity of water = 0.975
|
|
Ionic strength = 8.681e-04
|
|
Mass of water (kg) = 9.926e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.473e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 414.81
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.101956e+02
|
|
Total O = 5.802190e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.681e-04 8.371e-04 -3.061 -3.077 -0.016 0.00
|
|
OH- 9.925e-10 9.552e-10 -9.003 -9.020 -0.017 -7.50
|
|
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44
|
|
C(-4) 2.295e-25
|
|
CH4 2.295e-25 2.296e-25 -24.639 -24.639 0.000 32.22
|
|
C(4) 1.473e+00
|
|
CO2 1.472e+00 1.472e+00 0.168 0.168 0.000 26.88
|
|
HCO3- 8.681e-04 8.361e-04 -3.061 -3.078 -0.016 25.78
|
|
CO3-2 1.332e-10 1.146e-10 -9.876 -9.941 -0.065 -10.84
|
|
H(0) 5.078e-14
|
|
H2 2.539e-14 2.539e-14 -13.595 -13.595 0.000 28.39
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.181 -46.181 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 415 atm)
|
|
|
|
CH4(g) -21.39 -24.64 -3.25 CH4
|
|
CO2(g) 2.29 0.17 -2.12 CO2 Pressure 405.4 atm, phi 0.476
|
|
H2(g) -10.33 -13.60 -3.27 H2
|
|
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131
|
|
O2(g) -42.87 -46.18 -3.31 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 468.27 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.29e-02 liters/mole
|
|
P * Vm / RT: 0.80852 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.575e+02 0.465 1.754e+01 1.848e+01 9.423e-01
|
|
H2O(g) 1.03 1.074e+01 0.119 4.084e-01 4.339e-01 2.552e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.532e+00 1.520e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.060 Charge balance
|
|
pe = 11.221 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1098
|
|
Density (g/cm3) = 1.00384
|
|
Volume (L) = 1.12921
|
|
Activity of water = 0.974
|
|
Ionic strength = 9.039e-04
|
|
Mass of water (kg) = 9.922e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.532e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 468.27
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.101446e+02
|
|
Total O = 5.811171e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.039e-04 8.712e-04 -3.044 -3.060 -0.016 0.00
|
|
OH- 9.993e-10 9.612e-10 -9.000 -9.017 -0.017 -7.67
|
|
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.821 -98.821 0.000 32.22
|
|
C(4) 1.532e+00
|
|
CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 27.54
|
|
HCO3- 9.039e-04 8.701e-04 -3.044 -3.060 -0.017 25.90
|
|
CO3-2 1.410e-10 1.210e-10 -9.851 -9.917 -0.066 -10.12
|
|
H(0) 1.384e-32
|
|
H2 6.919e-33 6.920e-33 -32.160 -32.160 0.000 28.38
|
|
O(0) 1.619e-09
|
|
O2 8.095e-10 8.097e-10 -9.092 -9.092 0.000 32.55
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 468 atm)
|
|
|
|
CH4(g) -95.54 -98.82 -3.28 CH4
|
|
CO2(g) 2.33 0.19 -2.14 CO2 Pressure 457.5 atm, phi 0.465
|
|
H2(g) -28.87 -32.16 -3.29 H2
|
|
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119
|
|
O2(g) -5.76 -9.09 -3.33 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 531.49 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.03e-02 liters/mole
|
|
P * Vm / RT: 0.87311 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.72 5.193e+02 0.456 1.848e+01 1.942e+01 9.416e-01
|
|
H2O(g) 1.09 1.224e+01 0.108 4.339e-01 4.578e-01 2.388e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.591e+00 1.578e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.041 Charge balance
|
|
pe = 11.240 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1148
|
|
Density (g/cm3) = 1.00620
|
|
Volume (L) = 1.13152
|
|
Activity of water = 0.973
|
|
Ionic strength = 9.453e-04
|
|
Mass of water (kg) = 9.917e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.591e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 531.49
|
|
Electrical balance (eq) = -1.207e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.100968e+02
|
|
Total O = 5.820458e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.453e-04 9.106e-04 -3.024 -3.041 -0.016 0.00
|
|
OH- 1.011e-09 9.720e-10 -8.995 -9.012 -0.017 -7.86
|
|
H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.828 -98.828 0.000 32.22
|
|
C(4) 1.591e+00
|
|
CO2 1.590e+00 1.591e+00 0.201 0.202 0.000 28.29
|
|
HCO3- 9.453e-04 9.093e-04 -3.024 -3.041 -0.017 26.04
|
|
CO3-2 1.505e-10 1.289e-10 -9.822 -9.890 -0.067 -9.30
|
|
H(0) 1.310e-32
|
|
H2 6.551e-33 6.552e-33 -32.184 -32.184 0.000 28.35
|
|
O(0) 1.620e-09
|
|
O2 8.099e-10 8.100e-10 -9.092 -9.091 0.000 32.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 531 atm)
|
|
|
|
CH4(g) -95.52 -98.83 -3.31 CH4
|
|
CO2(g) 2.37 0.20 -2.17 CO2 Pressure 519.3 atm, phi 0.456
|
|
H2(g) -28.87 -32.18 -3.31 H2
|
|
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108
|
|
O2(g) -5.73 -9.09 -3.36 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 606.61 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.80e-02 liters/mole
|
|
P * Vm / RT: 0.95041 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.77 5.927e+02 0.452 1.942e+01 2.036e+01 9.430e-01
|
|
H2O(g) 1.14 1.395e+01 0.099 4.578e-01 4.795e-01 2.170e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.649e+00 1.635e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.019 Charge balance
|
|
pe = 11.260 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1206
|
|
Density (g/cm3) = 1.00873
|
|
Volume (L) = 1.13357
|
|
Activity of water = 0.972
|
|
Ionic strength = 9.936e-04
|
|
Mass of water (kg) = 9.913e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.649e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 606.61
|
|
Electrical balance (eq) = -1.207e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.100534e+02
|
|
Total O = 5.829698e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.936e-04 9.564e-04 -3.003 -3.019 -0.017 0.00
|
|
OH- 1.030e-09 9.890e-10 -8.987 -9.005 -0.018 -8.08
|
|
H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.839 -98.839 0.000 32.22
|
|
C(4) 1.649e+00
|
|
CO2 1.648e+00 1.649e+00 0.217 0.217 0.000 29.15
|
|
HCO3- 9.936e-04 9.550e-04 -3.003 -3.020 -0.017 26.20
|
|
CO3-2 1.621e-10 1.384e-10 -9.790 -9.859 -0.069 -8.37
|
|
H(0) 1.228e-32
|
|
H2 6.142e-33 6.143e-33 -32.212 -32.212 0.000 28.33
|
|
O(0) 1.620e-09
|
|
O2 8.102e-10 8.104e-10 -9.091 -9.091 0.000 32.23
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 607 atm)
|
|
|
|
CH4(g) -95.50 -98.84 -3.34 CH4
|
|
CO2(g) 2.43 0.22 -2.21 CO2 Pressure 592.7 atm, phi 0.452
|
|
H2(g) -28.87 -32.21 -3.34 H2
|
|
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099
|
|
O2(g) -5.70 -9.09 -3.39 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 696.47 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.58e-02 liters/mole
|
|
P * Vm / RT: 1.04285 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.83 6.806e+02 0.452 2.036e+01 2.131e+01 9.475e-01
|
|
H2O(g) 1.20 1.592e+01 0.091 4.795e-01 4.984e-01 1.893e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.703e+00 1.688e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.996 Charge balance
|
|
pe = 11.283 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1274
|
|
Density (g/cm3) = 1.01141
|
|
Volume (L) = 1.13505
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.050e-03
|
|
Mass of water (kg) = 9.910e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.703e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 696.47
|
|
Electrical balance (eq) = -1.206e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.100156e+02
|
|
Total O = 5.838301e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 0.00
|
|
OH- 1.057e-09 1.015e-09 -8.976 -8.994 -0.018 -8.33
|
|
H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 18.22
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.853 -98.853 0.000 32.22
|
|
C(4) 1.703e+00
|
|
CO2 1.702e+00 1.702e+00 0.231 0.231 0.000 30.12
|
|
HCO3- 1.050e-03 1.009e-03 -2.979 -2.996 -0.018 26.38
|
|
CO3-2 1.764e-10 1.501e-10 -9.753 -9.824 -0.070 -7.30
|
|
H(0) 1.138e-32
|
|
H2 5.689e-33 5.690e-33 -32.245 -32.245 0.000 28.30
|
|
O(0) 1.621e-09
|
|
O2 8.105e-10 8.107e-10 -9.091 -9.091 0.000 32.03
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 696 atm)
|
|
|
|
CH4(g) -95.47 -98.85 -3.38 CH4
|
|
CO2(g) 2.49 0.23 -2.26 CO2 Pressure 680.6 atm, phi 0.452
|
|
H2(g) -28.86 -32.24 -3.38 H2
|
|
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091
|
|
O2(g) -5.66 -9.09 -3.43 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 805.01 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.39e-02 liters/mole
|
|
P * Vm / RT: 1.15391 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.90 7.869e+02 0.459 2.131e+01 2.227e+01 9.571e-01
|
|
H2O(g) 1.26 1.816e+01 0.085 4.984e-01 5.139e-01 1.548e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.747e+00 1.730e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.969 Charge balance
|
|
pe = 11.308 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1356
|
|
Density (g/cm3) = 1.01427
|
|
Volume (L) = 1.13551
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.119e-03
|
|
Mass of water (kg) = 9.907e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.747e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 805.01
|
|
Electrical balance (eq) = -1.206e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.099846e+02
|
|
Total O = 5.845330e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.119e-03 1.075e-03 -2.951 -2.969 -0.017 0.00
|
|
OH- 1.098e-09 1.053e-09 -8.959 -8.978 -0.018 -8.61
|
|
H2O 5.551e+01 9.703e-01 1.744 -0.013 0.000 18.15
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.873 -98.873 0.000 32.22
|
|
C(4) 1.747e+00
|
|
CO2 1.746e+00 1.746e+00 0.242 0.242 0.000 31.23
|
|
HCO3- 1.119e-03 1.073e-03 -2.951 -2.969 -0.018 26.59
|
|
CO3-2 1.943e-10 1.647e-10 -9.711 -9.783 -0.072 -6.08
|
|
H(0) 1.038e-32
|
|
H2 5.191e-33 5.192e-33 -32.285 -32.285 0.000 28.27
|
|
O(0) 1.621e-09
|
|
O2 8.107e-10 8.109e-10 -9.091 -9.091 0.000 31.81
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 805 atm)
|
|
|
|
CH4(g) -95.44 -98.87 -3.43 CH4
|
|
CO2(g) 2.56 0.24 -2.32 CO2 Pressure 786.9 atm, phi 0.459
|
|
H2(g) -28.86 -32.28 -3.42 H2
|
|
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085
|
|
O2(g) -5.61 -9.09 -3.48 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 937.98 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.21e-02 liters/mole
|
|
P * Vm / RT: 1.28875 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.96 9.173e+02 0.476 2.227e+01 2.324e+01 9.745e-01
|
|
H2O(g) 1.32 2.072e+01 0.080 5.139e-01 5.251e-01 1.122e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.773e+00 1.756e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.938 Charge balance
|
|
pe = 11.337 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1457
|
|
Density (g/cm3) = 1.01734
|
|
Volume (L) = 1.13422
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.202e-03
|
|
Mass of water (kg) = 9.905e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.773e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 937.98
|
|
Electrical balance (eq) = -1.205e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.099622e+02
|
|
Total O = 5.849317e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.202e-03 1.154e-03 -2.920 -2.938 -0.018 0.00
|
|
OH- 1.158e-09 1.108e-09 -8.936 -8.955 -0.019 -8.92
|
|
H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 18.05
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.899 -98.899 0.000 32.22
|
|
C(4) 1.773e+00
|
|
CO2 1.772e+00 1.772e+00 0.248 0.248 0.000 32.49
|
|
HCO3- 1.202e-03 1.152e-03 -2.920 -2.939 -0.018 26.83
|
|
CO3-2 2.171e-10 1.832e-10 -9.663 -9.737 -0.074 -4.69
|
|
H(0) 9.286e-33
|
|
H2 4.643e-33 4.644e-33 -32.333 -32.333 0.000 28.23
|
|
O(0) 1.622e-09
|
|
O2 8.109e-10 8.111e-10 -9.091 -9.091 0.000 31.56
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 938 atm)
|
|
|
|
CH4(g) -95.41 -98.90 -3.49 CH4
|
|
CO2(g) 2.64 0.25 -2.39 CO2 Pressure 917.3 atm, phi 0.476
|
|
H2(g) -28.86 -32.33 -3.48 H2
|
|
H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.7 atm, phi 0.080
|
|
O2(g) -5.56 -9.09 -3.53 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1104.33 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.04e-02 liters/mole
|
|
P * Vm / RT: 1.45548 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.03 1.081e+03 0.507 2.324e+01 2.425e+01 1.004e+00
|
|
H2O(g) 1.37 2.367e+01 0.077 5.251e-01 5.310e-01 5.886e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.769e+00 1.752e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.902 Charge balance
|
|
pe = 11.369 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1583
|
|
Density (g/cm3) = 1.02070
|
|
Volume (L) = 1.13004
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.307e-03
|
|
Mass of water (kg) = 9.904e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.769e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1104.33
|
|
Electrical balance (eq) = -1.205e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.099504e+02
|
|
Total O = 5.847972e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.307e-03 1.253e-03 -2.884 -2.902 -0.018 0.00
|
|
OH- 1.247e-09 1.192e-09 -8.904 -8.924 -0.019 -9.29
|
|
H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 17.94
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.935 -98.935 0.000 32.22
|
|
C(4) 1.769e+00
|
|
CO2 1.768e+00 1.768e+00 0.247 0.248 0.000 33.93
|
|
HCO3- 1.307e-03 1.251e-03 -2.884 -2.903 -0.019 27.10
|
|
CO3-2 2.467e-10 2.071e-10 -9.608 -9.684 -0.076 -3.07
|
|
H(0) 8.088e-33
|
|
H2 4.044e-33 4.045e-33 -32.393 -32.393 0.000 28.19
|
|
O(0) 1.622e-09
|
|
O2 8.110e-10 8.112e-10 -9.091 -9.091 0.000 31.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 1104 atm)
|
|
|
|
CH4(g) -95.37 -98.94 -3.57 CH4
|
|
CO2(g) 2.74 0.25 -2.49 CO2 Pressure 1080.7 atm, phi 0.507
|
|
H2(g) -28.85 -32.39 -3.54 H2
|
|
H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077
|
|
O2(g) -5.49 -9.09 -3.60 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1319.07 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.87e-02 liters/mole
|
|
P * Vm / RT: 1.66777 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.11 1.292e+03 0.561 2.425e+01 2.530e+01 1.052e+00
|
|
H2O(g) 1.43 2.707e+01 0.076 5.310e-01 5.300e-01 -1.018e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.717e+00 1.700e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.859 Charge balance
|
|
pe = 11.408 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1748
|
|
Density (g/cm3) = 1.02450
|
|
Volume (L) = 1.12114
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.445e-03
|
|
Mass of water (kg) = 9.904e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.717e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1319.07
|
|
Electrical balance (eq) = -1.204e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 39
|
|
Total H = 1.099524e+02
|
|
Total O = 5.837679e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.445e-03 1.383e-03 -2.840 -2.859 -0.019 0.00
|
|
OH- 1.388e-09 1.325e-09 -8.858 -8.878 -0.020 -9.70
|
|
H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.81
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.984 -98.984 0.000 32.22
|
|
C(4) 1.717e+00
|
|
CO2 1.715e+00 1.716e+00 0.234 0.234 0.000 35.62
|
|
HCO3- 1.445e-03 1.381e-03 -2.840 -2.860 -0.020 27.43
|
|
CO3-2 2.867e-10 2.391e-10 -9.543 -9.621 -0.079 -1.17
|
|
H(0) 6.777e-33
|
|
H2 3.389e-33 3.390e-33 -32.470 -32.470 0.000 28.14
|
|
O(0) 1.622e-09
|
|
O2 8.110e-10 8.112e-10 -9.091 -9.091 0.000 30.92
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 1319 atm)
|
|
|
|
CH4(g) -95.32 -98.98 -3.67 CH4
|
|
CO2(g) 2.86 0.23 -2.63 CO2 Pressure 1292.0 atm, phi 0.561
|
|
H2(g) -28.84 -32.47 -3.63 H2
|
|
H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076
|
|
O2(g) -5.40 -9.09 -3.69 O2
|
|
|
|
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
|
|
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 5.
|
|
------------------------------------
|
|
|
|
------------------------------
|
|
End of Run after 0.17 Seconds.
|
|
------------------------------
|
|
|