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10841 lines
443 KiB
Plaintext
10841 lines
443 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 (µS/cm, 25°C) = 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 (mol/kgw) = 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 (°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). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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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: 7.80e+02 liters/mole
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P * Vm / RT: 0.99951 (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 = 11.047 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 25°C) = 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 (mol/kgw) = 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 (°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 = 13
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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) 1.140e-39
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H2 5.700e-40 5.700e-40 -39.244 -39.244 0.000 28.61
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O(0) 2.566e-14
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O2 1.283e-14 1.283e-14 -13.892 -13.892 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) -36.14 -39.24 -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) -11.00 -13.89 -2.89 O2
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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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: 13.23 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: 0.92365 (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 1.319e+01 0.928 0.000e+00 5.839e-01 5.839e-01
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H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 4.161e-01 4.161e-01
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----------------------------Description of solution----------------------------
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pH = 3.368 Charge balance
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pe = 14.672 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 25°C) = 171
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Density (g/cm³) = 1.00156
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Volume (L) = 1.01670
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Activity of water = 0.993
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Ionic strength (mol/kgw) = 4.384e-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) = 4.161e-01
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Temperature (°C) = 25.00
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Pressure (atm) = 13.23
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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 = 5.633686e+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+ 4.384e-04 4.284e-04 -3.358 -3.368 -0.010 0.00
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OH- 2.430e-11 2.372e-11 -10.614 -10.625 -0.010 -4.07
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H2O 5.551e+01 9.930e-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 -120.320 -120.320 0.000 35.47
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C(4) 4.161e-01
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CO2 4.095e-01 4.096e-01 -0.388 -0.388 0.000 34.43
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(CO2)2 3.079e-03 3.079e-03 -2.512 -2.512 0.000 68.85
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HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.68
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CO3-2 5.231e-11 4.758e-11 -10.281 -10.323 -0.041 -5.20
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H(0) 1.160e-39
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H2 5.802e-40 5.803e-40 -39.236 -39.236 0.000 28.60
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O(0) 2.379e-14
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O2 1.190e-14 1.190e-14 -13.925 -13.925 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) -117.51 -120.32 -2.81 CH4
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CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928
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H2(g) -36.13 -39.24 -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) -11.03 -13.92 -2.90 O2
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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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: 25.84 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 7.99e-01 liters/mole
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P * Vm / RT: 0.84394 (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 2.580e+01 0.862 5.839e-01 1.250e+00 6.656e-01
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H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 7.505e-01 7.505e-01
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----------------------------Description of solution----------------------------
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pH = 3.241 Charge balance
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pe = 14.782 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 25°C) = 230
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Density (g/cm³) = 1.00523
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Volume (L) = 1.02762
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Activity of water = 0.987
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Ionic strength (mol/kgw) = 5.901e-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) = 7.505e-01
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Temperature (°C) = 25.00
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Pressure (atm) = 25.84
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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 = 30
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Total H = 1.110084e+02
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Total O = 5.700522e+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+ 5.901e-04 5.746e-04 -3.229 -3.241 -0.012 0.00
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OH- 1.829e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02
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H2O 5.551e+01 9.874e-01 1.744 -0.006 0.000 18.05
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C(-4) 0.000e+00
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CH4 0.000e+00 0.000e+00 -119.930 -119.930 0.000 35.49
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C(4) 7.505e-01
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CO2 7.304e-01 7.305e-01 -0.136 -0.136 0.000 34.42
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(CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84
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HCO3- 5.901e-04 5.742e-04 -3.229 -3.241 -0.012 24.70
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CO3-2 5.388e-11 4.830e-11 -10.269 -10.316 -0.047 -5.07
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H(0) 1.241e-39
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H2 6.204e-40 6.205e-40 -39.207 -39.207 0.000 28.59
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O(0) 2.004e-14
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O2 1.002e-14 1.002e-14 -13.999 -13.999 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) -117.11 -119.93 -2.82 CH4
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CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862
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H2(g) -36.09 -39.21 -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) -11.09 -14.00 -2.91 O2
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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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: 37.31 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 5.00e-01 liters/mole
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P * Vm / RT: 0.76228 (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 3.727e+01 0.803 1.250e+00 1.998e+00 7.486e-01
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H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.570e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 1.002e+00 1.002e+00
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----------------------------Description of solution----------------------------
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pH = 3.178 Charge balance
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pe = 14.823 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 25°C) = 267
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Density (g/cm³) = 1.00802
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Volume (L) = 1.03574
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Activity of water = 0.983
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Ionic strength (mol/kgw) = 6.833e-04
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Mass of water (kg) = 9.999e-01
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Total alkalinity (eq/kg) = 1.215e-09
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Total CO2 (mol/kg) = 1.002e+00
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Temperature (°C) = 25.00
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Pressure (atm) = 37.31
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Electrical balance (eq) = -1.215e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 28
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Total H = 1.110073e+02
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Total O = 5.750738e+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+ 6.833e-04 6.641e-04 -3.165 -3.178 -0.012 0.00
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OH- 1.595e-11 1.548e-11 -10.797 -10.810 -0.013 -3.98
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H2O 5.551e+01 9.832e-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 -119.641 -119.641 0.000 35.51
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C(4) 1.002e+00
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CO2 9.669e-01 9.671e-01 -0.015 -0.015 0.000 34.42
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(CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83
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HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.71
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CO3-2 5.505e-11 4.897e-11 -10.259 -10.310 -0.051 -4.96
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H(0) 1.351e-39
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H2 6.754e-40 6.755e-40 -39.170 -39.170 0.000 28.59
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O(0) 1.636e-14
|
|
O2 8.182e-15 8.183e-15 -14.087 -14.087 0.000 30.35
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 37 atm)
|
|
|
|
CH4(g) -116.82 -119.64 -2.82 CH4
|
|
CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803
|
|
H2(g) -36.05 -39.17 -3.12 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666
|
|
O2(g) -11.18 -14.09 -2.91 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 47.10 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.54e-01 liters/mole
|
|
P * Vm / RT: 0.68100 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.67 4.704e+01 0.753 1.998e+00 2.823e+00 8.252e-01
|
|
H2O(g) -1.26 5.499e-02 0.580 2.555e-03 3.300e-03 7.456e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.177e+00 1.177e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.142 Charge balance
|
|
pe = 14.932 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 290
|
|
Density (g/cm³) = 1.01002
|
|
Volume (L) = 1.04129
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 7.422e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.177e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 47.10
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.110058e+02
|
|
Total O = 5.785615e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.422e-04 7.206e-04 -3.129 -3.142 -0.013 0.00
|
|
OH- 1.480e-11 1.435e-11 -10.830 -10.843 -0.013 -3.94
|
|
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.03
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.164 -120.163 0.000 35.52
|
|
C(4) 1.177e+00
|
|
CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 34.41
|
|
(CO2)2 2.341e-02 2.341e-02 -1.631 -1.631 0.000 68.82
|
|
HCO3- 7.422e-04 7.200e-04 -3.129 -3.143 -0.013 24.72
|
|
CO3-2 5.596e-11 4.954e-11 -10.252 -10.305 -0.053 -4.87
|
|
H(0) 9.533e-40
|
|
H2 4.767e-40 4.767e-40 -39.322 -39.322 0.000 28.58
|
|
O(0) 3.200e-14
|
|
O2 1.600e-14 1.600e-14 -13.796 -13.796 0.000 30.33
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 47 atm)
|
|
|
|
CH4(g) -117.33 -120.16 -2.83 CH4
|
|
CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753
|
|
H2(g) -36.20 -39.32 -3.12 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580
|
|
O2(g) -10.88 -13.80 -2.92 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 54.79 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.69e-01 liters/mole
|
|
P * Vm / RT: 0.60259 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.74 5.473e+01 0.713 2.823e+00 3.712e+00 8.887e-01
|
|
H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.776e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.288e+00 1.288e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.122 Charge balance
|
|
pe = 14.957 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 304
|
|
Density (g/cm³) = 1.01134
|
|
Volume (L) = 1.04475
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 7.783e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.288e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 54.79
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.110039e+02
|
|
Total O = 5.807770e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.783e-04 7.552e-04 -3.109 -3.122 -0.013 0.00
|
|
OH- 1.421e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91
|
|
H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.03
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.170 -120.170 0.000 35.53
|
|
C(4) 1.288e+00
|
|
CO2 1.232e+00 1.232e+00 0.090 0.091 0.000 34.41
|
|
(CO2)2 2.784e-02 2.785e-02 -1.555 -1.555 0.000 68.82
|
|
HCO3- 7.783e-04 7.545e-04 -3.109 -3.122 -0.014 24.73
|
|
CO3-2 5.663e-11 4.999e-11 -10.247 -10.301 -0.054 -4.79
|
|
H(0) 9.229e-40
|
|
H2 4.615e-40 4.615e-40 -39.336 -39.336 0.000 28.58
|
|
O(0) 3.347e-14
|
|
O2 1.673e-14 1.674e-14 -13.776 -13.776 0.000 30.32
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 55 atm)
|
|
|
|
CH4(g) -117.33 -120.17 -2.84 CH4
|
|
CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713
|
|
H2(g) -36.21 -39.34 -3.13 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507
|
|
O2(g) -10.86 -13.78 -2.92 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 60.25 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.15e-01 liters/mole
|
|
P * Vm / RT: 0.52914 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.78 6.018e+01 0.685 3.712e+00 4.648e+00 9.362e-01
|
|
H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.352e+00 1.352e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.111 Charge balance
|
|
pe = 14.963 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 312
|
|
Density (g/cm³) = 1.01214
|
|
Volume (L) = 1.04668
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 7.989e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.352e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 60.25
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.110014e+02
|
|
Total O = 5.820410e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.989e-04 7.749e-04 -3.098 -3.111 -0.013 0.00
|
|
OH- 1.390e-11 1.346e-11 -10.857 -10.871 -0.014 -3.89
|
|
H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.109 -120.109 0.000 35.54
|
|
C(4) 1.352e+00
|
|
CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 34.40
|
|
(CO2)2 3.055e-02 3.055e-02 -1.515 -1.515 0.000 68.81
|
|
HCO3- 7.989e-04 7.741e-04 -3.098 -3.111 -0.014 24.74
|
|
CO3-2 5.708e-11 5.032e-11 -10.244 -10.298 -0.055 -4.74
|
|
H(0) 9.402e-40
|
|
H2 4.701e-40 4.702e-40 -39.328 -39.328 0.000 28.58
|
|
O(0) 3.181e-14
|
|
O2 1.591e-14 1.591e-14 -13.798 -13.798 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 60 atm)
|
|
|
|
CH4(g) -117.27 -120.11 -2.84 CH4
|
|
CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685
|
|
H2(g) -36.20 -39.33 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448
|
|
O2(g) -10.87 -13.80 -2.92 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 63.57 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.78e-01 liters/mole
|
|
P * Vm / RT: 0.46201 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.80 6.349e+01 0.667 4.648e+00 5.617e+00 9.684e-01
|
|
H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.090e-03 1.561e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.383e+00 1.383e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.105 Charge balance
|
|
pe = 14.952 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 316
|
|
Density (g/cm³) = 1.01257
|
|
Volume (L) = 1.04759
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.092e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.383e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 63.57
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.109983e+02
|
|
Total O = 5.826571e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.092e-04 7.848e-04 -3.092 -3.105 -0.013 0.00
|
|
OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.88
|
|
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.968 -119.968 0.000 35.54
|
|
C(4) 1.383e+00
|
|
CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40
|
|
(CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81
|
|
HCO3- 8.092e-04 7.840e-04 -3.092 -3.106 -0.014 24.74
|
|
CO3-2 5.735e-11 5.052e-11 -10.241 -10.297 -0.055 -4.71
|
|
H(0) 1.011e-39
|
|
H2 5.055e-40 5.056e-40 -39.296 -39.296 0.000 28.58
|
|
O(0) 2.729e-14
|
|
O2 1.364e-14 1.365e-14 -13.865 -13.865 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 64 atm)
|
|
|
|
CH4(g) -117.13 -119.97 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667
|
|
H2(g) -36.16 -39.30 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401
|
|
O2(g) -10.94 -13.87 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.04 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.51e-01 liters/mole
|
|
P * Vm / RT: 0.40193 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.495e+01 0.658 5.617e+00 6.605e+00 9.885e-01
|
|
H2O(g) -1.05 8.845e-02 0.364 7.090e-03 8.995e-03 1.905e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.395e+00 1.395e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.103 Charge balance
|
|
pe = 14.979 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 318
|
|
Density (g/cm³) = 1.01273
|
|
Volume (L) = 1.04788
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.131e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.395e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.04
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.109944e+02
|
|
Total O = 5.828682e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.131e-04 7.885e-04 -3.090 -3.103 -0.013 0.00
|
|
OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.169 -120.169 0.000 35.54
|
|
C(4) 1.395e+00
|
|
CO2 1.329e+00 1.330e+00 0.124 0.124 0.000 34.40
|
|
(CO2)2 3.244e-02 3.245e-02 -1.489 -1.489 0.000 68.81
|
|
HCO3- 8.131e-04 7.877e-04 -3.090 -3.104 -0.014 24.74
|
|
CO3-2 5.746e-11 5.060e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 8.981e-40
|
|
H2 4.490e-40 4.491e-40 -39.348 -39.348 0.000 28.58
|
|
O(0) 3.447e-14
|
|
O2 1.723e-14 1.724e-14 -13.764 -13.764 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.33 -120.17 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658
|
|
H2(g) -36.21 -39.35 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364
|
|
O2(g) -10.84 -13.76 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.20 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.31e-01 liters/mole
|
|
P * Vm / RT: 0.34993 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.510e+01 0.657 6.605e+00 7.604e+00 9.990e-01
|
|
H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.396e+00 1.396e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.103 Charge balance
|
|
pe = 15.000 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 318
|
|
Density (g/cm³) = 1.01275
|
|
Volume (L) = 1.04787
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.135e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.396e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.20
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 44
|
|
Total H = 1.109899e+02
|
|
Total O = 5.828652e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.135e-04 7.888e-04 -3.090 -3.103 -0.013 0.00
|
|
OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.87
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.330 -120.330 0.000 35.54
|
|
C(4) 1.396e+00
|
|
CO2 1.330e+00 1.331e+00 0.124 0.124 0.000 34.40
|
|
(CO2)2 3.249e-02 3.250e-02 -1.488 -1.488 0.000 68.81
|
|
HCO3- 8.135e-04 7.880e-04 -3.090 -3.103 -0.014 24.74
|
|
CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 8.179e-40
|
|
H2 4.090e-40 4.090e-40 -39.388 -39.388 0.000 28.58
|
|
O(0) 4.154e-14
|
|
O2 2.077e-14 2.077e-14 -13.683 -13.683 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.49 -120.33 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -36.25 -39.39 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334
|
|
O2(g) -10.76 -13.68 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.16e-01 liters/mole
|
|
P * Vm / RT: 0.30913 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.508e+01 0.657 7.604e+00 8.605e+00 1.001e+00
|
|
H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.390e-02 2.628e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.396e+00 1.395e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.103 Charge balance
|
|
pe = 15.010 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 318
|
|
Density (g/cm³) = 1.01274
|
|
Volume (L) = 1.04780
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.133e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.396e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.19
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.109846e+02
|
|
Total O = 5.828263e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.133e-04 7.887e-04 -3.090 -3.103 -0.013 0.00
|
|
OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.413 -120.413 0.000 35.54
|
|
C(4) 1.396e+00
|
|
CO2 1.330e+00 1.330e+00 0.124 0.124 0.000 34.40
|
|
(CO2)2 3.246e-02 3.247e-02 -1.489 -1.489 0.000 68.81
|
|
HCO3- 8.133e-04 7.879e-04 -3.090 -3.104 -0.014 24.74
|
|
CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 7.801e-40
|
|
H2 3.900e-40 3.901e-40 -39.409 -39.409 0.000 28.58
|
|
O(0) 4.567e-14
|
|
O2 2.283e-14 2.284e-14 -13.641 -13.641 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.57 -120.41 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -36.28 -39.41 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306
|
|
O2(g) -10.71 -13.64 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.17 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.04e-01 liters/mole
|
|
P * Vm / RT: 0.27680 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.506e+01 0.657 8.605e+00 9.606e+00 1.001e+00
|
|
H2O(g) -0.94 1.145e-01 0.281 1.390e-02 1.691e-02 3.018e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.394e+00 1.394e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.103 Charge balance
|
|
pe = 15.030 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 317
|
|
Density (g/cm³) = 1.01273
|
|
Volume (L) = 1.04769
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.129e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.394e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.17
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.109786e+02
|
|
Total O = 5.827670e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.129e-04 7.883e-04 -3.090 -3.103 -0.013 0.00
|
|
OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.573 -120.573 0.000 35.54
|
|
C(4) 1.394e+00
|
|
CO2 1.329e+00 1.329e+00 0.123 0.123 0.000 34.40
|
|
(CO2)2 3.240e-02 3.241e-02 -1.489 -1.489 0.000 68.81
|
|
HCO3- 8.129e-04 7.875e-04 -3.090 -3.104 -0.014 24.74
|
|
CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 7.117e-40
|
|
H2 3.558e-40 3.559e-40 -39.449 -39.449 0.000 28.58
|
|
O(0) 5.487e-14
|
|
O2 2.743e-14 2.744e-14 -13.562 -13.562 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.73 -120.57 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -36.32 -39.45 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281
|
|
O2(g) -10.63 -13.56 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.41e-02 liters/mole
|
|
P * Vm / RT: 0.25055 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.503e+01 0.656 9.606e+00 1.061e+01 1.002e+00
|
|
H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.392e+00 1.392e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.104 Charge balance
|
|
pe = 15.015 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 317
|
|
Density (g/cm³) = 1.01271
|
|
Volume (L) = 1.04756
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.124e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.392e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.15
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.109717e+02
|
|
Total O = 5.826897e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.124e-04 7.877e-04 -3.090 -3.104 -0.013 0.00
|
|
OH- 1.373e-11 1.329e-11 -10.862 -10.876 -0.014 -3.87
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.462 -120.461 0.000 35.54
|
|
C(4) 1.392e+00
|
|
CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 34.40
|
|
(CO2)2 3.231e-02 3.232e-02 -1.491 -1.491 0.000 68.81
|
|
HCO3- 8.124e-04 7.870e-04 -3.090 -3.104 -0.014 24.74
|
|
CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 7.590e-40
|
|
H2 3.795e-40 3.796e-40 -39.421 -39.421 0.000 28.58
|
|
O(0) 4.824e-14
|
|
O2 2.412e-14 2.413e-14 -13.618 -13.618 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.62 -120.46 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656
|
|
H2(g) -36.29 -39.42 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258
|
|
O2(g) -10.69 -13.62 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.59e-02 liters/mole
|
|
P * Vm / RT: 0.22881 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.500e+01 0.655 1.061e+01 1.161e+01 1.002e+00
|
|
H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.390e+00 1.389e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.104 Charge balance
|
|
pe = 15.017 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 317
|
|
Density (g/cm³) = 1.01269
|
|
Volume (L) = 1.04740
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.117e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.390e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.14
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 45
|
|
Total H = 1.109639e+02
|
|
Total O = 5.826007e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.117e-04 7.871e-04 -3.091 -3.104 -0.013 0.00
|
|
OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.87
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.480 -120.480 0.000 35.54
|
|
C(4) 1.390e+00
|
|
CO2 1.324e+00 1.325e+00 0.122 0.122 0.000 34.40
|
|
(CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81
|
|
HCO3- 8.117e-04 7.863e-04 -3.091 -3.104 -0.014 24.74
|
|
CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 7.512e-40
|
|
H2 3.756e-40 3.757e-40 -39.425 -39.425 0.000 28.58
|
|
O(0) 4.926e-14
|
|
O2 2.463e-14 2.463e-14 -13.609 -13.608 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.64 -120.48 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655
|
|
H2(g) -36.29 -39.43 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237
|
|
O2(g) -10.68 -13.61 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.12 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.91e-02 liters/mole
|
|
P * Vm / RT: 0.21053 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.497e+01 0.655 1.161e+01 1.261e+01 1.002e+00
|
|
H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.387e+00 1.387e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.104 Charge balance
|
|
pe = 15.005 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 317
|
|
Density (g/cm³) = 1.01267
|
|
Volume (L) = 1.04724
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.110e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.387e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.12
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 48
|
|
Total H = 1.109550e+02
|
|
Total O = 5.825079e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.110e-04 7.865e-04 -3.091 -3.104 -0.013 0.00
|
|
OH- 1.375e-11 1.332e-11 -10.862 -10.876 -0.014 -3.87
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.387 -120.387 0.000 35.54
|
|
C(4) 1.387e+00
|
|
CO2 1.322e+00 1.323e+00 0.121 0.121 0.000 34.40
|
|
(CO2)2 3.210e-02 3.211e-02 -1.493 -1.493 0.000 68.81
|
|
HCO3- 8.110e-04 7.857e-04 -3.091 -3.105 -0.014 24.74
|
|
CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 7.931e-40
|
|
H2 3.965e-40 3.966e-40 -39.402 -39.402 0.000 28.58
|
|
O(0) 4.420e-14
|
|
O2 2.210e-14 2.210e-14 -13.656 -13.656 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.54 -120.39 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655
|
|
H2(g) -36.27 -39.40 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218
|
|
O2(g) -10.73 -13.66 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.10 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.33e-02 liters/mole
|
|
P * Vm / RT: 0.19493 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.494e+01 0.654 1.261e+01 1.362e+01 1.002e+00
|
|
H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.386e+00 1.385e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.105 Charge balance
|
|
pe = 14.969 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 317
|
|
Density (g/cm³) = 1.01265
|
|
Volume (L) = 1.04709
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.105e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.386e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.10
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.109451e+02
|
|
Total O = 5.824194e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.105e-04 7.860e-04 -3.091 -3.105 -0.013 0.00
|
|
OH- 1.376e-11 1.332e-11 -10.861 -10.875 -0.014 -3.87
|
|
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -120.101 -120.101 0.000 35.54
|
|
C(4) 1.386e+00
|
|
CO2 1.321e+00 1.321e+00 0.121 0.121 0.000 34.40
|
|
(CO2)2 3.202e-02 3.203e-02 -1.495 -1.494 0.000 68.81
|
|
HCO3- 8.105e-04 7.852e-04 -3.091 -3.105 -0.014 24.74
|
|
CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 9.354e-40
|
|
H2 4.677e-40 4.678e-40 -39.330 -39.330 0.000 28.58
|
|
O(0) 3.178e-14
|
|
O2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.26 -120.10 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654
|
|
H2(g) -36.20 -39.33 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200
|
|
O2(g) -10.87 -13.80 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.07 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.82e-02 liters/mole
|
|
P * Vm / RT: 0.18148 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.490e+01 0.654 1.362e+01 1.462e+01 1.001e+00
|
|
H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.385e+00 1.384e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.105 Charge balance
|
|
pe = 14.928 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 316
|
|
Density (g/cm³) = 1.01264
|
|
Volume (L) = 1.04695
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.103e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.385e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 65.07
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.109340e+02
|
|
Total O = 5.823435e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.103e-04 7.857e-04 -3.091 -3.105 -0.013 0.00
|
|
OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87
|
|
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.773 -119.773 0.000 35.54
|
|
C(4) 1.385e+00
|
|
CO2 1.320e+00 1.320e+00 0.121 0.121 0.000 34.40
|
|
(CO2)2 3.198e-02 3.199e-02 -1.495 -1.495 0.000 68.81
|
|
HCO3- 8.103e-04 7.850e-04 -3.091 -3.105 -0.014 24.74
|
|
CO3-2 5.745e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70
|
|
H(0) 1.130e-39
|
|
H2 5.648e-40 5.649e-40 -39.248 -39.248 0.000 28.58
|
|
O(0) 2.180e-14
|
|
O2 1.090e-14 1.090e-14 -13.963 -13.963 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -116.93 -119.77 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654
|
|
H2(g) -36.11 -39.25 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185
|
|
O2(g) -11.04 -13.96 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 70.42 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.39e-02 liters/mole
|
|
P * Vm / RT: 0.18390 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.85 7.022e+01 0.613 1.462e+01 1.561e+01 9.902e-01
|
|
H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.395e+00 1.393e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.102 Charge balance
|
|
pe = 14.909 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 318
|
|
Density (g/cm³) = 1.01297
|
|
Volume (L) = 1.04694
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.155e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.395e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 70.42
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 38
|
|
Total H = 1.109224e+02
|
|
Total O = 5.824807e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.155e-04 7.907e-04 -3.089 -3.102 -0.013 0.00
|
|
OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.86
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.01
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.601 -119.601 0.000 35.55
|
|
C(4) 1.395e+00
|
|
CO2 1.329e+00 1.329e+00 0.124 0.124 0.000 34.40
|
|
(CO2)2 3.242e-02 3.243e-02 -1.489 -1.489 0.000 68.80
|
|
HCO3- 8.155e-04 7.900e-04 -3.089 -3.102 -0.014 24.75
|
|
CO3-2 5.784e-11 5.093e-11 -10.238 -10.293 -0.055 -4.65
|
|
H(0) 1.240e-39
|
|
H2 6.199e-40 6.200e-40 -39.208 -39.208 0.000 28.57
|
|
O(0) 1.788e-14
|
|
O2 8.941e-15 8.943e-15 -14.049 -14.049 0.000 30.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 70 atm)
|
|
|
|
CH4(g) -116.76 -119.60 -2.85 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613
|
|
H2(g) -36.07 -39.21 -3.14 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159
|
|
O2(g) -11.12 -14.05 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 80.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.01e-02 liters/mole
|
|
P * Vm / RT: 0.19694 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.90 7.994e+01 0.552 1.561e+01 1.659e+01 9.840e-01
|
|
H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.411e+00 1.409e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.097 Charge balance
|
|
pe = 14.943 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 322
|
|
Density (g/cm³) = 1.01354
|
|
Volume (L) = 1.04694
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.245e-04
|
|
Mass of water (kg) = 9.991e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.411e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 80.19
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 44
|
|
Total H = 1.109101e+02
|
|
Total O = 5.827394e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.245e-04 7.994e-04 -3.084 -3.097 -0.013 0.00
|
|
OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.82
|
|
H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.01
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.838 -119.838 0.000 35.56
|
|
C(4) 1.411e+00
|
|
CO2 1.344e+00 1.344e+00 0.128 0.128 0.000 34.40
|
|
(CO2)2 3.314e-02 3.315e-02 -1.480 -1.480 0.000 68.79
|
|
HCO3- 8.245e-04 7.986e-04 -3.084 -3.098 -0.014 24.76
|
|
CO3-2 5.854e-11 5.151e-11 -10.233 -10.288 -0.056 -4.57
|
|
H(0) 1.070e-39
|
|
H2 5.352e-40 5.353e-40 -39.271 -39.271 0.000 28.57
|
|
O(0) 2.349e-14
|
|
O2 1.174e-14 1.175e-14 -13.930 -13.930 0.000 30.29
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 80 atm)
|
|
|
|
CH4(g) -116.99 -119.84 -2.85 CH4
|
|
CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552
|
|
H2(g) -36.13 -39.27 -3.14 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132
|
|
O2(g) -11.00 -13.93 -2.93 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 94.41 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.67e-02 liters/mole
|
|
P * Vm / RT: 0.21892 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.97 9.411e+01 0.485 1.659e+01 1.757e+01 9.794e-01
|
|
H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.432e+00 1.430e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.091 Charge balance
|
|
pe = 14.947 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 327
|
|
Density (g/cm³) = 1.01434
|
|
Volume (L) = 1.04689
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 8.370e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.432e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 94.41
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 50
|
|
Total H = 1.108973e+02
|
|
Total O = 5.830878e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.370e-04 8.113e-04 -3.077 -3.091 -0.014 0.00
|
|
OH- 1.367e-11 1.323e-11 -10.864 -10.878 -0.014 -3.77
|
|
H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 17.99
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.815 -119.815 0.000 35.58
|
|
C(4) 1.432e+00
|
|
CO2 1.363e+00 1.363e+00 0.134 0.134 0.000 34.39
|
|
(CO2)2 3.408e-02 3.409e-02 -1.467 -1.467 0.000 68.78
|
|
HCO3- 8.370e-04 8.105e-04 -3.077 -3.091 -0.014 24.77
|
|
CO3-2 5.957e-11 5.238e-11 -10.225 -10.281 -0.056 -4.44
|
|
H(0) 1.069e-39
|
|
H2 5.343e-40 5.344e-40 -39.272 -39.272 0.000 28.56
|
|
O(0) 2.286e-14
|
|
O2 1.143e-14 1.143e-14 -13.942 -13.942 0.000 30.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 94 atm)
|
|
|
|
CH4(g) -116.95 -119.82 -2.86 CH4
|
|
CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485
|
|
H2(g) -36.12 -39.27 -3.15 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107
|
|
O2(g) -11.00 -13.94 -2.94 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 114.16 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.37e-02 liters/mole
|
|
P * Vm / RT: 0.25075 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.138e+02 0.420 1.757e+01 1.854e+01 9.746e-01
|
|
H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.457e+00 1.455e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.082 Charge balance
|
|
pe = 14.973 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 333
|
|
Density (g/cm³) = 1.01543
|
|
Volume (L) = 1.04675
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 8.535e-04
|
|
Mass of water (kg) = 9.988e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.457e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 114.16
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 62
|
|
Total H = 1.108839e+02
|
|
Total O = 5.835282e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.535e-04 8.271e-04 -3.069 -3.082 -0.014 0.00
|
|
OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.70
|
|
H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 17.98
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.963 -119.962 0.000 35.61
|
|
C(4) 1.457e+00
|
|
CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 34.38
|
|
(CO2)2 3.526e-02 3.526e-02 -1.453 -1.453 0.000 68.76
|
|
HCO3- 8.535e-04 8.262e-04 -3.069 -3.083 -0.014 24.79
|
|
CO3-2 6.101e-11 5.359e-11 -10.215 -10.271 -0.056 -4.27
|
|
H(0) 9.623e-40
|
|
H2 4.812e-40 4.813e-40 -39.318 -39.318 0.000 28.55
|
|
O(0) 2.702e-14
|
|
O2 1.351e-14 1.351e-14 -13.869 -13.869 0.000 30.24
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 114 atm)
|
|
|
|
CH4(g) -117.09 -119.96 -2.87 CH4
|
|
CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420
|
|
H2(g) -36.16 -39.32 -3.16 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085
|
|
O2(g) -10.92 -13.87 -2.95 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 140.69 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.11e-02 liters/mole
|
|
P * Vm / RT: 0.29361 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.15 1.402e+02 0.361 1.854e+01 1.951e+01 9.699e-01
|
|
H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.487e+00 1.486e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.072 Charge balance
|
|
pe = 14.984 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 342
|
|
Density (g/cm³) = 1.01684
|
|
Volume (L) = 1.04647
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 8.748e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.487e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 140.69
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 75
|
|
Total H = 1.108703e+02
|
|
Total O = 5.840622e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.748e-04 8.475e-04 -3.058 -3.072 -0.014 0.00
|
|
OH- 1.362e-11 1.317e-11 -10.866 -10.880 -0.014 -3.61
|
|
H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.96
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.975 -119.975 0.000 35.64
|
|
C(4) 1.487e+00
|
|
CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37
|
|
(CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73
|
|
HCO3- 8.748e-04 8.466e-04 -3.058 -3.072 -0.014 24.81
|
|
CO3-2 6.297e-11 5.524e-11 -10.201 -10.258 -0.057 -4.04
|
|
H(0) 9.311e-40
|
|
H2 4.655e-40 4.656e-40 -39.332 -39.332 0.000 28.54
|
|
O(0) 2.728e-14
|
|
O2 1.364e-14 1.364e-14 -13.865 -13.865 0.000 30.20
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 141 atm)
|
|
|
|
CH4(g) -117.08 -119.97 -2.89 CH4
|
|
CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361
|
|
H2(g) -36.16 -39.33 -3.17 H2
|
|
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066
|
|
O2(g) -10.90 -13.87 -2.97 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 23.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 175.51 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.86e-02 liters/mole
|
|
P * Vm / RT: 0.34895 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.24 1.748e+02 0.310 1.951e+01 2.048e+01 9.651e-01
|
|
H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.523e+00 1.520e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.059 Charge balance
|
|
pe = 16.042 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 353
|
|
Density (g/cm³) = 1.01865
|
|
Volume (L) = 1.04600
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 9.019e-04
|
|
Mass of water (kg) = 9.986e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.523e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 175.51
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 10
|
|
Total H = 1.108565e+02
|
|
Total O = 5.846909e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.019e-04 8.734e-04 -3.045 -3.059 -0.014 0.00
|
|
OH- 1.361e-11 1.316e-11 -10.866 -10.881 -0.015 -3.49
|
|
H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 17.93
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.346 -128.346 0.000 35.68
|
|
C(4) 1.523e+00
|
|
CO2 1.445e+00 1.445e+00 0.160 0.160 0.000 34.35
|
|
(CO2)2 3.833e-02 3.834e-02 -1.416 -1.416 0.000 68.70
|
|
HCO3- 9.019e-04 8.725e-04 -3.045 -3.059 -0.014 24.84
|
|
CO3-2 6.560e-11 5.744e-11 -10.183 -10.241 -0.058 -3.74
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.439 -41.439 0.000 28.53
|
|
O(0) 4.150e-10
|
|
O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.15
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 176 atm)
|
|
|
|
CH4(g) -125.43 -128.35 -2.91 CH4
|
|
CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310
|
|
H2(g) -38.25 -41.44 -3.19 H2
|
|
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052
|
|
O2(g) -6.70 -9.68 -2.99 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 24.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 220.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.65e-02 liters/mole
|
|
P * Vm / RT: 0.41878 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.197e+02 0.270 2.048e+01 2.144e+01 9.591e-01
|
|
H2O(g) -0.14 7.217e-01 0.050 7.795e-02 7.044e-02 -7.514e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.563e+00 1.561e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.043 Charge balance
|
|
pe = 16.057 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 366
|
|
Density (g/cm³) = 1.02094
|
|
Volume (L) = 1.04556
|
|
Activity of water = 0.974
|
|
Ionic strength (mol/kgw) = 9.364e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.563e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 220.38
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.108716e+02
|
|
Total O = 5.855845e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.364e-04 9.063e-04 -3.029 -3.043 -0.014 0.00
|
|
OH- 1.362e-11 1.316e-11 -10.866 -10.881 -0.015 -3.34
|
|
H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.356 -128.356 0.000 35.73
|
|
C(4) 1.563e+00
|
|
CO2 1.482e+00 1.482e+00 0.171 0.171 0.000 34.33
|
|
(CO2)2 4.031e-02 4.032e-02 -1.395 -1.394 0.000 68.66
|
|
HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.88
|
|
CO3-2 6.907e-11 6.035e-11 -10.161 -10.219 -0.059 -3.37
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.460 -41.460 0.000 28.51
|
|
O(0) 4.149e-10
|
|
O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.09
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 220 atm)
|
|
|
|
CH4(g) -125.42 -128.36 -2.94 CH4
|
|
CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.7 atm, phi 0.270
|
|
H2(g) -38.25 -41.46 -3.21 H2
|
|
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.7 atm, phi 0.050
|
|
O2(g) -6.67 -9.68 -3.01 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 25.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 277.37 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.45e-02 liters/mole
|
|
P * Vm / RT: 0.50490 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.766e+02 0.238 2.144e+01 2.239e+01 9.546e-01
|
|
H2O(g) -0.12 7.515e-01 0.050 7.044e-02 6.083e-02 -9.604e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.609e+00 1.607e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.023 Charge balance
|
|
pe = 16.075 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 383
|
|
Density (g/cm³) = 1.02375
|
|
Volume (L) = 1.04480
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 9.794e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.609e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 277.37
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.108908e+02
|
|
Total O = 5.865883e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.794e-04 9.474e-04 -3.009 -3.023 -0.014 0.00
|
|
OH- 1.365e-11 1.318e-11 -10.865 -10.880 -0.015 -3.15
|
|
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.371 -128.371 0.000 35.80
|
|
C(4) 1.609e+00
|
|
CO2 1.522e+00 1.523e+00 0.183 0.183 0.000 34.30
|
|
(CO2)2 4.255e-02 4.256e-02 -1.371 -1.371 0.000 68.61
|
|
HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.93
|
|
CO3-2 7.361e-11 6.415e-11 -10.133 -10.193 -0.060 -2.91
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.486 -41.486 0.000 28.48
|
|
O(0) 4.148e-10
|
|
O2 2.074e-10 2.075e-10 -9.683 -9.683 0.000 30.02
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 277 atm)
|
|
|
|
CH4(g) -125.39 -128.37 -2.98 CH4
|
|
CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.6 atm, phi 0.238
|
|
H2(g) -38.25 -41.49 -3.24 H2
|
|
H2O(g) -1.43 -0.01 1.42 H2O Pressure 0.8 atm, phi 0.050
|
|
O2(g) -6.64 -9.68 -3.04 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 26.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 349.34 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.27e-02 liters/mole
|
|
P * Vm / RT: 0.61027 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.54 3.486e+02 0.215 2.239e+01 2.334e+01 9.508e-01
|
|
H2O(g) -0.10 7.907e-01 0.050 6.083e-02 5.296e-02 -7.875e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.658e+00 1.656e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.001 Charge balance
|
|
pe = 16.096 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 404
|
|
Density (g/cm³) = 1.02719
|
|
Volume (L) = 1.04355
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 1.033e-03
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.658e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 349.34
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.109065e+02
|
|
Total O = 5.876506e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.033e-03 9.988e-04 -2.986 -3.001 -0.015 0.00
|
|
OH- 1.372e-11 1.324e-11 -10.863 -10.878 -0.016 -2.93
|
|
H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.80
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.393 -128.393 0.000 35.87
|
|
C(4) 1.658e+00
|
|
CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 34.27
|
|
(CO2)2 4.505e-02 4.506e-02 -1.346 -1.346 0.000 68.54
|
|
HCO3- 1.033e-03 9.976e-04 -2.986 -3.001 -0.015 25.00
|
|
CO3-2 7.956e-11 6.913e-11 -10.099 -10.160 -0.061 -2.35
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.519 -41.519 0.000 28.46
|
|
O(0) 4.148e-10
|
|
O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 349 atm)
|
|
|
|
CH4(g) -125.37 -128.39 -3.02 CH4
|
|
CO2(g) 1.88 0.20 -1.68 CO2 Pressure 348.6 atm, phi 0.215
|
|
H2(g) -38.24 -41.52 -3.28 H2
|
|
H2O(g) -1.40 -0.01 1.39 H2O Pressure 0.8 atm, phi 0.050
|
|
O2(g) -6.61 -9.68 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 27.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 439.98 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.11e-02 liters/mole
|
|
P * Vm / RT: 0.73890 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.64 4.391e+02 0.200 2.334e+01 2.429e+01 9.475e-01
|
|
H2O(g) -0.07 8.428e-01 0.050 5.296e-02 4.662e-02 -6.335e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.710e+00 1.708e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.973 Charge balance
|
|
pe = 16.121 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 431
|
|
Density (g/cm³) = 1.03139
|
|
Volume (L) = 1.04165
|
|
Activity of water = 0.972
|
|
Ionic strength (mol/kgw) = 1.101e-03
|
|
Mass of water (kg) = 9.991e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.710e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 439.98
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.109192e+02
|
|
Total O = 5.887637e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.101e-03 1.064e-03 -2.958 -2.973 -0.015 0.00
|
|
OH- 1.383e-11 1.333e-11 -10.859 -10.875 -0.016 -2.66
|
|
H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.73
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.423 -128.423 0.000 35.96
|
|
C(4) 1.710e+00
|
|
CO2 1.613e+00 1.614e+00 0.208 0.208 0.000 34.23
|
|
(CO2)2 4.778e-02 4.779e-02 -1.321 -1.321 0.000 68.46
|
|
HCO3- 1.101e-03 1.062e-03 -2.958 -2.974 -0.016 25.07
|
|
CO3-2 8.742e-11 7.568e-11 -10.058 -10.121 -0.063 -1.67
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.561 -41.560 0.000 28.42
|
|
O(0) 4.147e-10
|
|
O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 440 atm)
|
|
|
|
CH4(g) -125.34 -128.42 -3.08 CH4
|
|
CO2(g) 1.94 0.21 -1.73 CO2 Pressure 439.1 atm, phi 0.200
|
|
H2(g) -38.24 -41.56 -3.32 H2
|
|
H2O(g) -1.38 -0.01 1.36 H2O Pressure 0.8 atm, phi 0.050
|
|
O2(g) -6.56 -9.68 -3.12 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 28.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 554.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.96e-02 liters/mole
|
|
P * Vm / RT: 0.89608 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.533e+02 0.191 2.429e+01 2.524e+01 9.450e-01
|
|
H2O(g) -0.04 9.130e-01 0.050 4.662e-02 4.165e-02 -4.977e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.765e+00 1.763e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.941 Charge balance
|
|
pe = 16.151 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 464
|
|
Density (g/cm³) = 1.03647
|
|
Volume (L) = 1.03897
|
|
Activity of water = 0.971
|
|
Ionic strength (mol/kgw) = 1.188e-03
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.765e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 554.19
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.109291e+02
|
|
Total O = 5.899133e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.188e-03 1.146e-03 -2.925 -2.941 -0.016 0.00
|
|
OH- 1.399e-11 1.347e-11 -10.854 -10.871 -0.016 -2.34
|
|
H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.65
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.464 -128.464 0.000 36.06
|
|
C(4) 1.765e+00
|
|
CO2 1.662e+00 1.663e+00 0.221 0.221 0.000 34.18
|
|
(CO2)2 5.072e-02 5.074e-02 -1.295 -1.295 0.000 68.36
|
|
HCO3- 1.188e-03 1.145e-03 -2.925 -2.941 -0.016 25.16
|
|
CO3-2 9.788e-11 8.435e-11 -10.009 -10.074 -0.065 -0.86
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.613 -41.613 0.000 28.38
|
|
O(0) 4.147e-10
|
|
O2 2.073e-10 2.074e-10 -9.683 -9.683 0.000 29.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 554 atm)
|
|
|
|
CH4(g) -125.31 -128.46 -3.16 CH4
|
|
CO2(g) 2.02 0.22 -1.80 CO2 Pressure 553.3 atm, phi 0.191
|
|
H2(g) -38.23 -41.61 -3.38 H2
|
|
H2O(g) -1.34 -0.01 1.33 H2O Pressure 0.9 atm, phi 0.050
|
|
O2(g) -6.50 -9.68 -3.18 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 2.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 2
|
|
50
|
|
USER_GRAPH 2
|
|
-headings 50C
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 0.12 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.18e+02 liters/mole
|
|
P * Vm / RT: 0.99847 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 0.191 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.632 Charge balance
|
|
pe = 9.262 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 0
|
|
Density (g/cm³) = 0.98799
|
|
Volume (L) = 1.01207
|
|
Activity of water = 1.000
|
|
Ionic strength (mol/kgw) = 2.341e-07
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 0.12
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26
|
|
Iterations = 15
|
|
Total H = 1.110033e+02
|
|
Total O = 5.550163e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83
|
|
H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23
|
|
H(0) 1.838e-35
|
|
H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59
|
|
O(0) 2.744e-15
|
|
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 0 atm)
|
|
|
|
H2(g) -31.90 -35.04 -3.14 H2
|
|
H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998
|
|
O2(g) -11.83 -14.86 -3.03 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 17.11 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.43e+00 liters/mole
|
|
P * Vm / RT: 0.92337 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.23 1.697e+01 0.928 0.000e+00 6.931e-01 6.931e-01
|
|
H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 3.070e-01 3.069e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.402 Charge balance
|
|
pe = 12.493 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 217
|
|
Density (g/cm³) = 0.99137
|
|
Volume (L) = 1.02222
|
|
Activity of water = 0.995
|
|
Ionic strength (mol/kgw) = 4.059e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 3.070e-01
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 17.11
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.110010e+02
|
|
Total O = 5.611439e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 4.059e-04 3.965e-04 -3.392 -3.402 -0.010 0.00
|
|
OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83
|
|
H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -106.537 -106.537 0.000 37.34
|
|
C(4) 3.070e-01
|
|
CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64
|
|
(CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28
|
|
HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.71
|
|
CO3-2 7.500e-11 6.816e-11 -10.125 -10.166 -0.042 -5.20
|
|
H(0) 1.795e-35
|
|
H2 8.977e-36 8.978e-36 -35.047 -35.047 0.000 28.58
|
|
O(0) 2.755e-15
|
|
O2 1.378e-15 1.378e-15 -14.861 -14.861 0.000 31.89
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 17 atm)
|
|
|
|
CH4(g) -103.57 -106.54 -2.97 CH4
|
|
CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928
|
|
H2(g) -31.90 -35.05 -3.14 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872
|
|
O2(g) -11.82 -14.86 -3.04 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 32.84 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.85e-01 liters/mole
|
|
P * Vm / RT: 0.84849 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.51 3.268e+01 0.864 6.931e-01 1.452e+00 7.592e-01
|
|
H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 5.478e-01 5.477e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.277 Charge balance
|
|
pe = 12.744 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 290
|
|
Density (g/cm³) = 0.99409
|
|
Volume (L) = 1.03007
|
|
Activity of water = 0.991
|
|
Ionic strength (mol/kgw) = 5.432e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 5.478e-01
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 32.84
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.109981e+02
|
|
Total O = 5.659453e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00
|
|
OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84
|
|
H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.306 -107.306 0.000 37.35
|
|
C(4) 5.478e-01
|
|
CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62
|
|
(CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25
|
|
HCO3- 5.432e-04 5.284e-04 -3.265 -3.277 -0.012 25.73
|
|
CO3-2 7.746e-11 6.940e-11 -10.111 -10.159 -0.048 -5.04
|
|
H(0) 9.886e-36
|
|
H2 4.943e-36 4.944e-36 -35.306 -35.306 0.000 28.57
|
|
O(0) 8.738e-15
|
|
O2 4.369e-15 4.369e-15 -14.360 -14.360 0.000 31.85
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 33 atm)
|
|
|
|
CH4(g) -104.33 -107.31 -2.98 CH4
|
|
CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864
|
|
H2(g) -32.15 -35.31 -3.15 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761
|
|
O2(g) -11.31 -14.36 -3.05 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 46.93 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.38e-01 liters/mole
|
|
P * Vm / RT: 0.77604 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.67 4.675e+01 0.809 1.452e+00 2.272e+00 8.193e-01
|
|
H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.286e-01 7.284e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.215 Charge balance
|
|
pe = 12.881 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 335
|
|
Density (g/cm³) = 0.99620
|
|
Volume (L) = 1.03583
|
|
Activity of water = 0.988
|
|
Ionic strength (mol/kgw) = 6.276e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 7.286e-01
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 46.93
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.109943e+02
|
|
Total O = 5.695404e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00
|
|
OH- 9.491e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86
|
|
H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.795 -107.795 0.000 37.36
|
|
C(4) 7.286e-01
|
|
CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61
|
|
(CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22
|
|
HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.75
|
|
CO3-2 7.933e-11 7.052e-11 -10.101 -10.152 -0.051 -4.90
|
|
H(0) 6.890e-36
|
|
H2 3.445e-36 3.445e-36 -35.463 -35.463 0.000 28.57
|
|
O(0) 1.739e-14
|
|
O2 8.695e-15 8.696e-15 -14.061 -14.061 0.000 31.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 47 atm)
|
|
|
|
CH4(g) -104.81 -107.79 -2.99 CH4
|
|
CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809
|
|
H2(g) -32.30 -35.46 -3.16 H2
|
|
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665
|
|
O2(g) -11.01 -14.06 -3.05 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 59.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.17e-01 liters/mole
|
|
P * Vm / RT: 0.70756 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.77 5.894e+01 0.763 2.272e+00 3.141e+00 8.697e-01
|
|
H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.589e-01 8.587e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.178 Charge balance
|
|
pe = 12.906 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 364
|
|
Density (g/cm³) = 0.99780
|
|
Volume (L) = 1.03988
|
|
Activity of water = 0.986
|
|
Ionic strength (mol/kgw) = 6.831e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 8.589e-01
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 59.15
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.109897e+02
|
|
Total O = 5.721227e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.831e-04 6.631e-04 -3.166 -3.178 -0.013 0.00
|
|
OH- 8.811e-11 8.541e-11 -10.055 -10.068 -0.014 -3.87
|
|
H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.645 -107.645 0.000 37.37
|
|
C(4) 8.589e-01
|
|
CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60
|
|
(CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19
|
|
HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.77
|
|
CO3-2 8.082e-11 7.150e-11 -10.092 -10.146 -0.053 -4.78
|
|
H(0) 7.152e-36
|
|
H2 3.576e-36 3.576e-36 -35.447 -35.447 0.000 28.56
|
|
O(0) 1.569e-14
|
|
O2 7.844e-15 7.845e-15 -14.105 -14.105 0.000 31.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 59 atm)
|
|
|
|
CH4(g) -104.65 -107.64 -2.99 CH4
|
|
CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763
|
|
H2(g) -32.28 -35.45 -3.16 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583
|
|
O2(g) -11.05 -14.11 -3.06 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 69.44 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.46e-01 liters/mole
|
|
P * Vm / RT: 0.64427 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.84 6.920e+01 0.724 3.141e+00 4.050e+00 9.089e-01
|
|
H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.882e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.500e-01 9.498e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.156 Charge balance
|
|
pe = 12.978 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 384
|
|
Density (g/cm³) = 0.99898
|
|
Volume (L) = 1.04260
|
|
Activity of water = 0.984
|
|
Ionic strength (mol/kgw) = 7.202e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 9.500e-01
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 69.44
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.109839e+02
|
|
Total O = 5.739150e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.202e-04 6.986e-04 -3.143 -3.156 -0.013 0.00
|
|
OH- 8.429e-11 8.164e-11 -10.074 -10.088 -0.014 -3.88
|
|
H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.000 -107.999 0.000 37.37
|
|
C(4) 9.500e-01
|
|
CO2 8.898e-01 8.900e-01 -0.051 -0.051 0.000 35.58
|
|
(CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17
|
|
HCO3- 7.202e-04 6.980e-04 -3.143 -3.156 -0.014 25.78
|
|
CO3-2 8.201e-11 7.233e-11 -10.086 -10.141 -0.055 -4.68
|
|
H(0) 5.648e-36
|
|
H2 2.824e-36 2.824e-36 -35.549 -35.549 0.000 28.55
|
|
O(0) 2.457e-14
|
|
O2 1.229e-14 1.229e-14 -13.911 -13.910 0.000 31.77
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 69 atm)
|
|
|
|
CH4(g) -105.00 -108.00 -3.00 CH4
|
|
CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724
|
|
H2(g) -32.38 -35.55 -3.17 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514
|
|
O2(g) -10.84 -13.91 -3.07 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 77.91 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.00e-01 liters/mole
|
|
P * Vm / RT: 0.58695 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.89 7.763e+01 0.693 4.050e+00 4.988e+00 9.376e-01
|
|
H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.013e+00 1.012e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.141 Charge balance
|
|
pe = 12.976 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 397
|
|
Density (g/cm³) = 0.99985
|
|
Volume (L) = 1.04438
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 7.454e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.013e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 77.91
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.109769e+02
|
|
Total O = 5.751280e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.454e-04 7.227e-04 -3.128 -3.141 -0.013 0.00
|
|
OH- 8.202e-11 7.940e-11 -10.086 -10.100 -0.014 -3.89
|
|
H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.847 -107.847 0.000 37.38
|
|
C(4) 1.013e+00
|
|
CO2 9.447e-01 9.449e-01 -0.025 -0.025 0.000 35.58
|
|
(CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15
|
|
HCO3- 7.454e-04 7.220e-04 -3.128 -3.141 -0.014 25.80
|
|
CO3-2 8.296e-11 7.302e-11 -10.081 -10.137 -0.055 -4.60
|
|
H(0) 6.034e-36
|
|
H2 3.017e-36 3.017e-36 -35.520 -35.520 0.000 28.55
|
|
O(0) 2.113e-14
|
|
O2 1.056e-14 1.057e-14 -13.976 -13.976 0.000 31.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 78 atm)
|
|
|
|
CH4(g) -104.84 -107.85 -3.01 CH4
|
|
CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693
|
|
H2(g) -32.35 -35.52 -3.17 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456
|
|
O2(g) -10.91 -13.98 -3.07 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 84.81 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.68e-01 liters/mole
|
|
P * Vm / RT: 0.53598 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.93 8.450e+01 0.668 4.988e+00 5.945e+00 9.575e-01
|
|
H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.055e+00 1.055e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.131 Charge balance
|
|
pe = 13.030 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 406
|
|
Density (g/cm³) = 1.00049
|
|
Volume (L) = 1.04551
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 7.627e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.055e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 84.81
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.109687e+02
|
|
Total O = 5.759373e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.627e-04 7.392e-04 -3.118 -3.131 -0.014 0.00
|
|
OH- 8.062e-11 7.802e-11 -10.094 -10.108 -0.014 -3.90
|
|
H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.185 -108.185 0.000 37.38
|
|
C(4) 1.055e+00
|
|
CO2 9.819e-01 9.821e-01 -0.008 -0.008 0.000 35.57
|
|
(CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14
|
|
HCO3- 7.627e-04 7.385e-04 -3.118 -3.132 -0.014 25.81
|
|
CO3-2 8.372e-11 7.359e-11 -10.077 -10.133 -0.056 -4.54
|
|
H(0) 4.893e-36
|
|
H2 2.446e-36 2.447e-36 -35.611 -35.611 0.000 28.55
|
|
O(0) 3.166e-14
|
|
O2 1.583e-14 1.583e-14 -13.801 -13.801 0.000 31.74
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 85 atm)
|
|
|
|
CH4(g) -105.17 -108.19 -3.01 CH4
|
|
CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668
|
|
H2(g) -32.44 -35.61 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407
|
|
O2(g) -10.73 -13.80 -3.07 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 90.49 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.44e-01 liters/mole
|
|
P * Vm / RT: 0.49151 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.95 9.014e+01 0.648 5.945e+00 6.916e+00 9.706e-01
|
|
H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.085e+00 1.084e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.124 Charge balance
|
|
pe = 12.995 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 412
|
|
Density (g/cm³) = 1.00097
|
|
Volume (L) = 1.04621
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.749e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.085e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 90.49
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109591e+02
|
|
Total O = 5.764778e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.749e-04 7.509e-04 -3.111 -3.124 -0.014 0.00
|
|
OH- 7.973e-11 7.714e-11 -10.098 -10.113 -0.014 -3.90
|
|
H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.839 -107.839 0.000 37.38
|
|
C(4) 1.085e+00
|
|
CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56
|
|
(CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12
|
|
HCO3- 7.749e-04 7.501e-04 -3.111 -3.125 -0.014 25.81
|
|
CO3-2 8.433e-11 7.406e-11 -10.074 -10.130 -0.056 -4.49
|
|
H(0) 5.908e-36
|
|
H2 2.954e-36 2.955e-36 -35.530 -35.529 0.000 28.54
|
|
O(0) 2.144e-14
|
|
O2 1.072e-14 1.072e-14 -13.970 -13.970 0.000 31.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 90 atm)
|
|
|
|
CH4(g) -104.82 -107.84 -3.01 CH4
|
|
CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648
|
|
H2(g) -32.35 -35.53 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365
|
|
O2(g) -10.89 -13.97 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 95.32 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.26e-01 liters/mole
|
|
P * Vm / RT: 0.45350 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.494e+01 0.630 6.916e+00 7.895e+00 9.787e-01
|
|
H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.511e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.106e+00 1.105e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.119 Charge balance
|
|
pe = 12.995 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 417
|
|
Density (g/cm³) = 1.00135
|
|
Volume (L) = 1.04665
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.839e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.106e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 95.32
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109481e+02
|
|
Total O = 5.768479e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.839e-04 7.595e-04 -3.106 -3.119 -0.014 0.00
|
|
OH- 7.912e-11 7.654e-11 -10.102 -10.116 -0.014 -3.91
|
|
H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.799 -107.799 0.000 37.39
|
|
C(4) 1.106e+00
|
|
CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56
|
|
(CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11
|
|
HCO3- 7.839e-04 7.588e-04 -3.106 -3.120 -0.014 25.82
|
|
CO3-2 8.484e-11 7.446e-11 -10.071 -10.128 -0.057 -4.44
|
|
H(0) 5.997e-36
|
|
H2 2.999e-36 2.999e-36 -35.523 -35.523 0.000 28.54
|
|
O(0) 2.060e-14
|
|
O2 1.030e-14 1.030e-14 -13.987 -13.987 0.000 31.71
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 95 atm)
|
|
|
|
CH4(g) -104.78 -107.80 -3.02 CH4
|
|
CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630
|
|
H2(g) -32.34 -35.52 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329
|
|
O2(g) -10.91 -13.99 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 99.75 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.12e-01 liters/mole
|
|
P * Vm / RT: 0.42188 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.00 9.932e+01 0.615 7.895e+00 8.878e+00 9.834e-01
|
|
H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.842e-02 6.243e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.123e+00 1.122e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.115 Charge balance
|
|
pe = 13.061 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 421
|
|
Density (g/cm³) = 1.00168
|
|
Volume (L) = 1.04693
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.913e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.123e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 99.75
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109356e+02
|
|
Total O = 5.771172e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.913e-04 7.665e-04 -3.102 -3.115 -0.014 0.00
|
|
OH- 7.868e-11 7.610e-11 -10.104 -10.119 -0.014 -3.91
|
|
H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.294 -108.294 0.000 37.39
|
|
C(4) 1.123e+00
|
|
CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55
|
|
(CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10
|
|
HCO3- 7.913e-04 7.657e-04 -3.102 -3.116 -0.014 25.82
|
|
CO3-2 8.531e-11 7.482e-11 -10.069 -10.126 -0.057 -4.40
|
|
H(0) 4.478e-36
|
|
H2 2.239e-36 2.240e-36 -35.650 -35.650 0.000 28.54
|
|
O(0) 3.660e-14
|
|
O2 1.830e-14 1.831e-14 -13.738 -13.737 0.000 31.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 100 atm)
|
|
|
|
CH4(g) -105.27 -108.29 -3.02 CH4
|
|
CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615
|
|
H2(g) -32.47 -35.65 -3.18 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297
|
|
O2(g) -10.66 -13.74 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 104.21 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.01e-01 liters/mole
|
|
P * Vm / RT: 0.39657 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.02 1.037e+02 0.599 8.878e+00 9.864e+00 9.856e-01
|
|
H2O(g) -0.32 4.775e-01 0.268 3.842e-02 4.540e-02 6.988e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.137e+00 1.136e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.112 Charge balance
|
|
pe = 13.041 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 424
|
|
Density (g/cm³) = 1.00199
|
|
Volume (L) = 1.04711
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 7.979e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.137e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 104.21
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109216e+02
|
|
Total O = 5.773344e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.979e-04 7.728e-04 -3.098 -3.112 -0.014 0.00
|
|
OH- 7.832e-11 7.574e-11 -10.106 -10.121 -0.015 -3.92
|
|
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.097 -108.097 0.000 37.39
|
|
C(4) 1.137e+00
|
|
CO2 1.053e+00 1.053e+00 0.022 0.023 0.000 35.55
|
|
(CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09
|
|
HCO3- 7.979e-04 7.720e-04 -3.098 -3.112 -0.014 25.83
|
|
CO3-2 8.577e-11 7.519e-11 -10.067 -10.124 -0.057 -4.36
|
|
H(0) 4.986e-36
|
|
H2 2.493e-36 2.494e-36 -35.603 -35.603 0.000 28.54
|
|
O(0) 2.925e-14
|
|
O2 1.463e-14 1.463e-14 -13.835 -13.835 0.000 31.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 104 atm)
|
|
|
|
CH4(g) -105.07 -108.10 -3.02 CH4
|
|
CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599
|
|
H2(g) -32.42 -35.60 -3.18 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268
|
|
O2(g) -10.75 -13.83 -3.08 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 109.16 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.17e-02 liters/mole
|
|
P * Vm / RT: 0.37755 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.04 1.086e+02 0.583 9.864e+00 1.085e+01 9.862e-01
|
|
H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.314e-02 7.732e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.151e+00 1.150e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.108 Charge balance
|
|
pe = 13.007 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 428
|
|
Density (g/cm³) = 1.00231
|
|
Volume (L) = 1.04724
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 8.045e-04
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.151e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 109.16
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.109062e+02
|
|
Total O = 5.775335e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.045e-04 7.791e-04 -3.094 -3.108 -0.014 0.00
|
|
OH- 7.800e-11 7.542e-11 -10.108 -10.123 -0.015 -3.92
|
|
H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.799 -107.799 0.000 37.39
|
|
C(4) 1.151e+00
|
|
CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54
|
|
(CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08
|
|
HCO3- 8.045e-04 7.783e-04 -3.094 -3.109 -0.014 25.84
|
|
CO3-2 8.629e-11 7.561e-11 -10.064 -10.121 -0.057 -4.32
|
|
H(0) 5.880e-36
|
|
H2 2.940e-36 2.941e-36 -35.532 -35.532 0.000 28.54
|
|
O(0) 2.082e-14
|
|
O2 1.041e-14 1.041e-14 -13.982 -13.982 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 109 atm)
|
|
|
|
CH4(g) -104.77 -107.80 -3.03 CH4
|
|
CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583
|
|
H2(g) -32.34 -35.53 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241
|
|
O2(g) -10.90 -13.98 -3.09 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 115.11 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.41e-02 liters/mole
|
|
P * Vm / RT: 0.36486 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.145e+02 0.564 1.085e+01 1.184e+01 9.855e-01
|
|
H2O(g) -0.22 5.960e-01 0.216 5.314e-02 6.160e-02 8.464e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.166e+00 1.165e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.105 Charge balance
|
|
pe = 13.018 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 432
|
|
Density (g/cm³) = 1.00268
|
|
Volume (L) = 1.04734
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 8.117e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.166e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 115.11
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.108892e+02
|
|
Total O = 5.777384e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.117e-04 7.861e-04 -3.091 -3.105 -0.014 0.00
|
|
OH- 7.768e-11 7.511e-11 -10.110 -10.124 -0.015 -3.93
|
|
H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.852 -107.852 0.000 37.40
|
|
C(4) 1.166e+00
|
|
CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54
|
|
(CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07
|
|
HCO3- 8.117e-04 7.853e-04 -3.091 -3.105 -0.014 25.84
|
|
CO3-2 8.690e-11 7.610e-11 -10.061 -10.119 -0.058 -4.26
|
|
H(0) 5.663e-36
|
|
H2 2.832e-36 2.832e-36 -35.548 -35.548 0.000 28.53
|
|
O(0) 2.218e-14
|
|
O2 1.109e-14 1.109e-14 -13.955 -13.955 0.000 31.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 115 atm)
|
|
|
|
CH4(g) -104.82 -107.85 -3.03 CH4
|
|
CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564
|
|
H2(g) -32.36 -35.55 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216
|
|
O2(g) -10.87 -13.96 -3.09 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 122.58 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.76e-02 liters/mole
|
|
P * Vm / RT: 0.35861 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.09 1.219e+02 0.542 1.184e+01 1.282e+01 9.840e-01
|
|
H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.182e+00 1.181e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 13.012 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 436
|
|
Density (g/cm³) = 1.00313
|
|
Volume (L) = 1.04741
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 8.201e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.182e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 122.58
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108709e+02
|
|
Total O = 5.779664e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.201e-04 7.941e-04 -3.086 -3.100 -0.014 0.00
|
|
OH- 7.737e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93
|
|
H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 18.14
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.766 -107.766 0.000 37.40
|
|
C(4) 1.182e+00
|
|
CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53
|
|
(CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05
|
|
HCO3- 8.201e-04 7.933e-04 -3.086 -3.101 -0.014 25.85
|
|
CO3-2 8.767e-11 7.673e-11 -10.057 -10.115 -0.058 -4.20
|
|
H(0) 5.898e-36
|
|
H2 2.949e-36 2.950e-36 -35.530 -35.530 0.000 28.53
|
|
O(0) 2.014e-14
|
|
O2 1.007e-14 1.007e-14 -13.997 -13.997 0.000 31.65
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 123 atm)
|
|
|
|
CH4(g) -104.73 -107.77 -3.03 CH4
|
|
CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542
|
|
H2(g) -32.34 -35.53 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192
|
|
O2(g) -10.90 -14.00 -3.09 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 132.16 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.20e-02 liters/mole
|
|
P * Vm / RT: 0.35903 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.819e-01
|
|
H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.829e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.200e+00 1.199e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.095 Charge balance
|
|
pe = 13.073 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 441
|
|
Density (g/cm³) = 1.00368
|
|
Volume (L) = 1.04745
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.302e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.200e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 132.16
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.108512e+02
|
|
Total O = 5.782300e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.302e-04 8.037e-04 -3.081 -3.095 -0.014 0.00
|
|
OH- 7.705e-11 7.447e-11 -10.113 -10.128 -0.015 -3.94
|
|
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.212 -108.211 0.000 37.41
|
|
C(4) 1.200e+00
|
|
CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52
|
|
(CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03
|
|
HCO3- 8.302e-04 8.028e-04 -3.081 -3.095 -0.015 25.87
|
|
CO3-2 8.865e-11 7.754e-11 -10.052 -10.110 -0.058 -4.11
|
|
H(0) 4.516e-36
|
|
H2 2.258e-36 2.258e-36 -35.646 -35.646 0.000 28.53
|
|
O(0) 3.368e-14
|
|
O2 1.684e-14 1.685e-14 -13.774 -13.774 0.000 31.63
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 132 atm)
|
|
|
|
CH4(g) -105.17 -108.21 -3.04 CH4
|
|
CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516
|
|
H2(g) -32.45 -35.65 -3.20 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170
|
|
O2(g) -10.68 -13.77 -3.10 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 144.52 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.72e-02 liters/mole
|
|
P * Vm / RT: 0.36646 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.16 1.436e+02 0.488 1.380e+01 1.478e+01 9.793e-01
|
|
H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.221e+00 1.219e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.089 Charge balance
|
|
pe = 13.118 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 447
|
|
Density (g/cm³) = 1.00438
|
|
Volume (L) = 1.04744
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.422e-04
|
|
Mass of water (kg) = 9.983e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.221e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 144.52
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 44
|
|
Total H = 1.108304e+02
|
|
Total O = 5.785389e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.422e-04 8.152e-04 -3.075 -3.089 -0.014 0.00
|
|
OH- 7.674e-11 7.416e-11 -10.115 -10.130 -0.015 -3.96
|
|
H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.529 -108.529 0.000 37.41
|
|
C(4) 1.221e+00
|
|
CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50
|
|
(CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01
|
|
HCO3- 8.422e-04 8.143e-04 -3.075 -3.089 -0.015 25.88
|
|
CO3-2 8.993e-11 7.859e-11 -10.046 -10.105 -0.059 -4.00
|
|
H(0) 3.713e-36
|
|
H2 1.856e-36 1.857e-36 -35.731 -35.731 0.000 28.52
|
|
O(0) 4.860e-14
|
|
O2 2.430e-14 2.431e-14 -13.614 -13.614 0.000 31.61
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 145 atm)
|
|
|
|
CH4(g) -105.48 -108.53 -3.05 CH4
|
|
CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488
|
|
H2(g) -32.53 -35.73 -3.20 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148
|
|
O2(g) -10.51 -13.61 -3.10 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 160.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.31e-02 liters/mole
|
|
P * Vm / RT: 0.38136 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.764e-01
|
|
H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.245e+00 1.243e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.081 Charge balance
|
|
pe = 13.143 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 455
|
|
Density (g/cm³) = 1.00524
|
|
Volume (L) = 1.04738
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.568e-04
|
|
Mass of water (kg) = 9.981e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.245e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 160.38
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.108085e+02
|
|
Total O = 5.789009e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.568e-04 8.291e-04 -3.067 -3.081 -0.014 0.00
|
|
OH- 7.645e-11 7.385e-11 -10.117 -10.132 -0.015 -3.97
|
|
H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.668 -108.668 0.000 37.42
|
|
C(4) 1.245e+00
|
|
CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49
|
|
(CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97
|
|
HCO3- 8.568e-04 8.282e-04 -3.067 -3.082 -0.015 25.90
|
|
CO3-2 9.157e-11 7.995e-11 -10.038 -10.097 -0.059 -3.86
|
|
H(0) 3.373e-36
|
|
H2 1.686e-36 1.687e-36 -35.773 -35.773 0.000 28.51
|
|
O(0) 5.704e-14
|
|
O2 2.852e-14 2.852e-14 -13.545 -13.545 0.000 31.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 160 atm)
|
|
|
|
CH4(g) -105.61 -108.67 -3.06 CH4
|
|
CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457
|
|
H2(g) -32.56 -35.77 -3.21 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129
|
|
O2(g) -10.43 -13.54 -3.11 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 180.61 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.94e-02 liters/mole
|
|
P * Vm / RT: 0.40435 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.25 1.794e+02 0.426 1.576e+01 1.673e+01 9.733e-01
|
|
H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.272e+00 1.270e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.073 Charge balance
|
|
pe = 13.160 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 464
|
|
Density (g/cm³) = 1.00631
|
|
Volume (L) = 1.04723
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 8.744e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.272e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 180.61
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 57
|
|
Total H = 1.107858e+02
|
|
Total O = 5.793222e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.744e-04 8.459e-04 -3.058 -3.073 -0.014 0.00
|
|
OH- 7.619e-11 7.358e-11 -10.118 -10.133 -0.015 -3.99
|
|
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.740 -108.740 0.000 37.43
|
|
C(4) 1.272e+00
|
|
CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47
|
|
(CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93
|
|
HCO3- 8.744e-04 8.450e-04 -3.058 -3.073 -0.015 25.93
|
|
CO3-2 9.369e-11 8.170e-11 -10.028 -10.088 -0.059 -3.69
|
|
H(0) 3.174e-36
|
|
H2 1.587e-36 1.587e-36 -35.799 -35.799 0.000 28.51
|
|
O(0) 6.185e-14
|
|
O2 3.092e-14 3.093e-14 -13.510 -13.510 0.000 31.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 181 atm)
|
|
|
|
CH4(g) -105.67 -108.74 -3.07 CH4
|
|
CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426
|
|
H2(g) -32.58 -35.80 -3.22 H2
|
|
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111
|
|
O2(g) -10.39 -13.51 -3.12 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 206.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.61e-02 liters/mole
|
|
P * Vm / RT: 0.43622 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.31 2.047e+02 0.394 1.673e+01 1.770e+01 9.699e-01
|
|
H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.303e+00 1.300e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.062 Charge balance
|
|
pe = 13.187 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 474
|
|
Density (g/cm³) = 1.00762
|
|
Volume (L) = 1.04697
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 8.957e-04
|
|
Mass of water (kg) = 9.977e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.303e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 206.19
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 66
|
|
Total H = 1.107626e+02
|
|
Total O = 5.798083e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.957e-04 8.663e-04 -3.048 -3.062 -0.015 0.00
|
|
OH- 7.600e-11 7.337e-11 -10.119 -10.134 -0.015 -4.02
|
|
H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.880 -108.879 0.000 37.44
|
|
C(4) 1.303e+00
|
|
CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44
|
|
(CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88
|
|
HCO3- 8.957e-04 8.653e-04 -3.048 -3.063 -0.015 25.96
|
|
CO3-2 9.640e-11 8.394e-11 -10.016 -10.076 -0.060 -3.47
|
|
H(0) 2.859e-36
|
|
H2 1.430e-36 1.430e-36 -35.845 -35.845 0.000 28.49
|
|
O(0) 7.240e-14
|
|
O2 3.620e-14 3.621e-14 -13.441 -13.441 0.000 31.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 206 atm)
|
|
|
|
CH4(g) -105.79 -108.88 -3.09 CH4
|
|
CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394
|
|
H2(g) -32.61 -35.84 -3.23 H2
|
|
H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095
|
|
O2(g) -10.31 -13.44 -3.14 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 238.32 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.32e-02 liters/mole
|
|
P * Vm / RT: 0.47796 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.37 2.366e+02 0.365 1.770e+01 1.867e+01 9.664e-01
|
|
H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.337e+00 1.333e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.050 Charge balance
|
|
pe = 13.190 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 487
|
|
Density (g/cm³) = 1.00924
|
|
Volume (L) = 1.04655
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 9.214e-04
|
|
Mass of water (kg) = 9.975e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.337e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 238.32
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 76
|
|
Total H = 1.107392e+02
|
|
Total O = 5.803639e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.214e-04 8.908e-04 -3.036 -3.050 -0.015 0.00
|
|
OH- 7.591e-11 7.325e-11 -10.120 -10.135 -0.015 -4.04
|
|
H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.815 -108.815 0.000 37.46
|
|
C(4) 1.337e+00
|
|
CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41
|
|
(CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81
|
|
HCO3- 9.214e-04 8.897e-04 -3.036 -3.051 -0.015 26.00
|
|
CO3-2 9.985e-11 8.681e-11 -10.001 -10.061 -0.061 -3.20
|
|
H(0) 2.882e-36
|
|
H2 1.441e-36 1.441e-36 -35.841 -35.841 0.000 28.48
|
|
O(0) 6.684e-14
|
|
O2 3.342e-14 3.343e-14 -13.476 -13.476 0.000 31.42
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 238 atm)
|
|
|
|
CH4(g) -105.71 -108.82 -3.10 CH4
|
|
CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365
|
|
H2(g) -32.59 -35.84 -3.25 H2
|
|
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081
|
|
O2(g) -10.32 -13.48 -3.15 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 278.39 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.06e-02 liters/mole
|
|
P * Vm / RT: 0.53082 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.763e+02 0.338 1.867e+01 1.963e+01 9.627e-01
|
|
H2O(g) 0.32 2.087e+00 0.069 1.366e-01 1.482e-01 1.162e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.374e+00 1.371e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.036 Charge balance
|
|
pe = 13.220 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 503
|
|
Density (g/cm³) = 1.01120
|
|
Volume (L) = 1.04594
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 9.524e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.374e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 278.39
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 88
|
|
Total H = 1.107160e+02
|
|
Total O = 5.809927e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.524e-04 9.203e-04 -3.021 -3.036 -0.015 0.00
|
|
OH- 7.596e-11 7.327e-11 -10.119 -10.135 -0.016 -4.08
|
|
H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -108.951 -108.951 0.000 37.48
|
|
C(4) 1.374e+00
|
|
CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37
|
|
(CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73
|
|
HCO3- 9.524e-04 9.192e-04 -3.021 -3.037 -0.015 26.04
|
|
CO3-2 1.042e-10 9.045e-11 -9.982 -10.044 -0.062 -2.86
|
|
H(0) 2.574e-36
|
|
H2 1.287e-36 1.287e-36 -35.891 -35.890 0.000 28.46
|
|
O(0) 7.740e-14
|
|
O2 3.870e-14 3.871e-14 -13.412 -13.412 0.000 31.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 278 atm)
|
|
|
|
CH4(g) -105.82 -108.95 -3.13 CH4
|
|
CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338
|
|
H2(g) -32.62 -35.89 -3.27 H2
|
|
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069
|
|
O2(g) -10.24 -13.41 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 23.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 328.13 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.82e-02 liters/mole
|
|
P * Vm / RT: 0.59639 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.51 3.256e+02 0.315 1.963e+01 2.059e+01 9.591e-01
|
|
H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.416e+00 1.412e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.020 Charge balance
|
|
pe = 14.375 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 522
|
|
Density (g/cm³) = 1.01357
|
|
Volume (L) = 1.04506
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 9.899e-04
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.416e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 328.13
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.106934e+02
|
|
Total O = 5.816978e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.899e-04 9.560e-04 -3.004 -3.020 -0.015 0.00
|
|
OH- 7.622e-11 7.347e-11 -10.118 -10.134 -0.016 -4.12
|
|
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -118.083 -118.083 0.000 37.50
|
|
C(4) 1.416e+00
|
|
CO2 1.290e+00 1.290e+00 0.110 0.111 0.000 35.32
|
|
(CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63
|
|
HCO3- 9.899e-04 9.548e-04 -3.004 -3.020 -0.016 26.10
|
|
CO3-2 1.098e-10 9.508e-11 -9.959 -10.022 -0.063 -2.46
|
|
H(0) 1.285e-38
|
|
H2 6.426e-39 6.427e-39 -38.192 -38.192 0.000 28.45
|
|
O(0) 2.812e-09
|
|
O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 31.25
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 328 atm)
|
|
|
|
CH4(g) -114.92 -118.08 -3.16 CH4
|
|
CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315
|
|
H2(g) -34.90 -38.19 -3.29 H2
|
|
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059
|
|
O2(g) -5.65 -8.85 -3.20 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 24.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 389.63 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.61e-02 liters/mole
|
|
P * Vm / RT: 0.67666 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.59 3.866e+02 0.296 2.059e+01 2.154e+01 9.555e-01
|
|
H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.461e+00 1.456e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.000 Charge balance
|
|
pe = 14.394 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 544
|
|
Density (g/cm³) = 1.01643
|
|
Volume (L) = 1.04386
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 1.035e-03
|
|
Mass of water (kg) = 9.969e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.461e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 389.63
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.106719e+02
|
|
Total O = 5.824809e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.035e-03 9.993e-04 -2.985 -3.000 -0.015 0.00
|
|
OH- 7.675e-11 7.393e-11 -10.115 -10.131 -0.016 -4.17
|
|
H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -118.100 -118.100 0.000 37.52
|
|
C(4) 1.461e+00
|
|
CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26
|
|
(CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51
|
|
HCO3- 1.035e-03 9.980e-04 -2.985 -3.001 -0.016 26.17
|
|
CO3-2 1.169e-10 1.010e-10 -9.932 -9.996 -0.064 -1.98
|
|
H(0) 1.209e-38
|
|
H2 6.047e-39 6.048e-39 -38.218 -38.218 0.000 28.42
|
|
O(0) 2.813e-09
|
|
O2 1.406e-09 1.407e-09 -8.852 -8.852 0.000 31.14
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 390 atm)
|
|
|
|
CH4(g) -114.90 -118.10 -3.20 CH4
|
|
CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296
|
|
H2(g) -34.90 -38.22 -3.32 H2
|
|
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050
|
|
O2(g) -5.62 -8.85 -3.23 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 25.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 464.74 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.41e-02 liters/mole
|
|
P * Vm / RT: 0.77367 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.615e+02 0.282 2.154e+01 2.249e+01 9.504e-01
|
|
H2O(g) 0.51 3.251e+00 0.050 1.702e-01 1.585e-01 -1.176e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.510e+00 1.506e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.978 Charge balance
|
|
pe = 14.415 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 571
|
|
Density (g/cm³) = 1.01983
|
|
Volume (L) = 1.04273
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 1.091e-03
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.510e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 464.74
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.106955e+02
|
|
Total O = 5.835905e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.091e-03 1.052e-03 -2.962 -2.978 -0.016 0.00
|
|
OH- 7.762e-11 7.471e-11 -10.110 -10.127 -0.017 -4.22
|
|
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -118.123 -118.122 0.000 37.55
|
|
C(4) 1.510e+00
|
|
CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 35.19
|
|
(CO2)2 7.030e-02 7.032e-02 -1.153 -1.153 0.000 70.37
|
|
HCO3- 1.091e-03 1.051e-03 -2.962 -2.979 -0.016 26.25
|
|
CO3-2 1.260e-10 1.084e-10 -9.900 -9.965 -0.065 -1.42
|
|
H(0) 1.123e-38
|
|
H2 5.616e-39 5.618e-39 -38.251 -38.250 0.000 28.40
|
|
O(0) 2.812e-09
|
|
O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 31.01
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 465 atm)
|
|
|
|
CH4(g) -114.88 -118.12 -3.24 CH4
|
|
CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.5 atm, phi 0.282
|
|
H2(g) -34.90 -38.25 -3.35 H2
|
|
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.3 atm, phi 0.050
|
|
O2(g) -5.59 -8.85 -3.27 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 26.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 556.93 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.24e-02 liters/mole
|
|
P * Vm / RT: 0.89038 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.535e+02 0.274 2.249e+01 2.344e+01 9.475e-01
|
|
H2O(g) 0.54 3.452e+00 0.050 1.585e-01 1.462e-01 -1.226e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.562e+00 1.558e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.952 Charge balance
|
|
pe = 14.439 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 604
|
|
Density (g/cm³) = 1.02388
|
|
Volume (L) = 1.04108
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 1.158e-03
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.562e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 556.93
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.107200e+02
|
|
Total O = 5.847637e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.158e-03 1.116e-03 -2.936 -2.952 -0.016 0.00
|
|
OH- 7.901e-11 7.597e-11 -10.102 -10.119 -0.017 -4.28
|
|
H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -118.152 -118.152 0.000 37.58
|
|
C(4) 1.562e+00
|
|
CO2 1.412e+00 1.412e+00 0.150 0.150 0.000 35.10
|
|
(CO2)2 7.482e-02 7.484e-02 -1.126 -1.126 0.000 70.20
|
|
HCO3- 1.158e-03 1.115e-03 -2.936 -2.953 -0.017 26.35
|
|
CO3-2 1.375e-10 1.180e-10 -9.862 -9.928 -0.067 -0.75
|
|
H(0) 1.026e-38
|
|
H2 5.131e-39 5.133e-39 -38.290 -38.290 0.000 28.36
|
|
O(0) 2.811e-09
|
|
O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 30.86
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 557 atm)
|
|
|
|
CH4(g) -114.85 -118.15 -3.30 CH4
|
|
CO2(g) 2.18 0.15 -2.03 CO2 Pressure 553.5 atm, phi 0.274
|
|
H2(g) -34.90 -38.29 -3.39 H2
|
|
H2O(g) -0.76 -0.01 0.75 H2O Pressure 3.5 atm, phi 0.050
|
|
O2(g) -5.54 -8.85 -3.31 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 27.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 670.45 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.08e-02 liters/mole
|
|
P * Vm / RT: 1.03100 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.82 6.667e+02 0.272 2.344e+01 2.439e+01 9.452e-01
|
|
H2O(g) 0.57 3.716e+00 0.050 1.462e-01 1.359e-01 -1.032e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.617e+00 1.613e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.923 Charge balance
|
|
pe = 14.466 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 644
|
|
Density (g/cm³) = 1.02870
|
|
Volume (L) = 1.03873
|
|
Activity of water = 0.974
|
|
Ionic strength (mol/kgw) = 1.241e-03
|
|
Mass of water (kg) = 9.975e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.617e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 670.45
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.107406e+02
|
|
Total O = 5.859638e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.241e-03 1.195e-03 -2.906 -2.923 -0.016 0.00
|
|
OH- 8.110e-11 7.790e-11 -10.091 -10.108 -0.017 -4.35
|
|
H2O 5.551e+01 9.738e-01 1.744 -0.012 0.000 17.74
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -118.192 -118.192 0.000 37.61
|
|
C(4) 1.617e+00
|
|
CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 35.00
|
|
(CO2)2 7.966e-02 7.968e-02 -1.099 -1.099 0.000 70.00
|
|
HCO3- 1.241e-03 1.193e-03 -2.906 -2.923 -0.017 26.46
|
|
CO3-2 1.525e-10 1.303e-10 -9.817 -9.885 -0.068 0.03
|
|
H(0) 9.186e-39
|
|
H2 4.593e-39 4.594e-39 -38.338 -38.338 0.000 28.33
|
|
O(0) 2.811e-09
|
|
O2 1.405e-09 1.406e-09 -8.852 -8.852 0.000 30.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 670 atm)
|
|
|
|
CH4(g) -114.82 -118.19 -3.37 CH4
|
|
CO2(g) 2.26 0.16 -2.09 CO2 Pressure 666.7 atm, phi 0.272
|
|
H2(g) -34.89 -38.34 -3.45 H2
|
|
H2O(g) -0.73 -0.01 0.72 H2O Pressure 3.7 atm, phi 0.050
|
|
O2(g) -5.49 -8.85 -3.37 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 28.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 810.89 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.93e-02 liters/mole
|
|
P * Vm / RT: 1.20116 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.91 8.068e+02 0.278 2.439e+01 2.533e+01 9.436e-01
|
|
H2O(g) 0.61 4.066e+00 0.050 1.359e-01 1.277e-01 -8.238e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.673e+00 1.669e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.888 Charge balance
|
|
pe = 14.498 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 693
|
|
Density (g/cm³) = 1.03445
|
|
Volume (L) = 1.03551
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 1.346e-03
|
|
Mass of water (kg) = 9.977e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.673e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 810.89
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.107571e+02
|
|
Total O = 5.871749e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.346e-03 1.294e-03 -2.871 -2.888 -0.017 0.00
|
|
OH- 8.418e-11 8.075e-11 -10.075 -10.093 -0.018 -4.42
|
|
H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.65
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -118.243 -118.243 0.000 37.65
|
|
C(4) 1.673e+00
|
|
CO2 1.502e+00 1.503e+00 0.177 0.177 0.000 34.88
|
|
(CO2)2 8.477e-02 8.480e-02 -1.072 -1.072 0.000 69.77
|
|
HCO3- 1.346e-03 1.292e-03 -2.871 -2.889 -0.018 26.60
|
|
CO3-2 1.722e-10 1.463e-10 -9.764 -9.835 -0.071 0.93
|
|
H(0) 8.012e-39
|
|
H2 4.006e-39 4.007e-39 -38.397 -38.397 0.000 28.29
|
|
O(0) 2.811e-09
|
|
O2 1.405e-09 1.406e-09 -8.852 -8.852 0.000 30.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 811 atm)
|
|
|
|
CH4(g) -114.78 -118.24 -3.46 CH4
|
|
CO2(g) 2.35 0.18 -2.17 CO2 Pressure 806.8 atm, phi 0.278
|
|
H2(g) -34.89 -38.40 -3.51 H2
|
|
H2O(g) -0.69 -0.01 0.68 H2O Pressure 4.1 atm, phi 0.050
|
|
O2(g) -5.42 -8.85 -3.43 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 3.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 3
|
|
75
|
|
USER_GRAPH 2
|
|
-headings 75C
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 0.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.50e+01 liters/mole
|
|
P * Vm / RT: 0.99605 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.344 Charge balance
|
|
pe = 7.913 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 0
|
|
Density (g/cm³) = 0.97481
|
|
Volume (L) = 1.02560
|
|
Activity of water = 1.000
|
|
Ionic strength (mol/kgw) = 4.534e-07
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 0.38
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13
|
|
Iterations = 18
|
|
Total H = 1.109858e+02
|
|
Total O = 5.549289e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48
|
|
H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48
|
|
H(0) 2.829e-32
|
|
H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58
|
|
O(0) 2.745e-15
|
|
O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 0 atm)
|
|
|
|
H2(g) -28.72 -31.85 -3.13 H2
|
|
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996
|
|
O2(g) -11.76 -14.86 -3.10 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 20.33 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.30e+00 liters/mole
|
|
P * Vm / RT: 0.92840 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.30 1.989e+01 0.933 0.000e+00 7.501e-01 7.501e-01
|
|
H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.500e-01 2.499e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.465 Charge balance
|
|
pe = 10.803 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 234
|
|
Density (g/cm³) = 0.97762
|
|
Volume (L) = 1.03384
|
|
Activity of water = 0.996
|
|
Ionic strength (mol/kgw) = 3.505e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 2.500e-01
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 20.33
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.109796e+02
|
|
Total O = 5.598961e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 3.505e-04 3.425e-04 -3.455 -3.465 -0.010 0.00
|
|
OH- 6.207e-10 6.061e-10 -9.207 -9.217 -0.010 -4.53
|
|
H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -96.569 -96.569 0.000 39.08
|
|
C(4) 2.500e-01
|
|
CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04
|
|
(CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08
|
|
HCO3- 3.505e-04 3.423e-04 -3.455 -3.466 -0.010 25.64
|
|
CO3-2 8.420e-11 7.664e-11 -10.075 -10.116 -0.041 -8.14
|
|
H(0) 2.640e-32
|
|
H2 1.320e-32 1.320e-32 -31.879 -31.879 0.000 28.57
|
|
O(0) 3.016e-15
|
|
O2 1.508e-15 1.508e-15 -14.822 -14.822 0.000 32.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 20 atm)
|
|
|
|
CH4(g) -93.54 -96.57 -3.02 CH4
|
|
CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933
|
|
H2(g) -28.74 -31.88 -3.14 H2
|
|
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874
|
|
O2(g) -11.71 -14.82 -3.11 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 38.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.37e-01 liters/mole
|
|
P * Vm / RT: 0.86253 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.58 3.821e+01 0.875 7.501e-01 1.551e+00 8.005e-01
|
|
H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 4.496e-01 4.494e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.339 Charge balance
|
|
pe = 2.398 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 314
|
|
Density (g/cm³) = 0.97995
|
|
Volume (L) = 1.04028
|
|
Activity of water = 0.993
|
|
Ionic strength (mol/kgw) = 4.702e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 4.496e-01
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 38.71
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109719e+02
|
|
Total O = 5.638483e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 4.702e-04 4.579e-04 -3.328 -3.339 -0.011 0.00
|
|
OH- 4.713e-10 4.586e-10 -9.327 -9.339 -0.012 -4.59
|
|
H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45
|
|
C(-4) 8.173e-29
|
|
CH4 8.173e-29 8.174e-29 -28.088 -28.088 0.000 39.07
|
|
C(4) 4.496e-01
|
|
CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01
|
|
(CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01
|
|
HCO3- 4.702e-04 4.576e-04 -3.328 -3.339 -0.012 25.68
|
|
CO3-2 8.724e-11 7.829e-11 -10.059 -10.106 -0.047 -7.92
|
|
H(0) 2.982e-15
|
|
H2 1.491e-15 1.491e-15 -14.826 -14.826 0.000 28.56
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -48.945 -48.945 0.000 32.88
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 39 atm)
|
|
|
|
CH4(g) -25.05 -28.09 -3.04 CH4
|
|
CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875
|
|
H2(g) -11.68 -14.83 -3.15 H2
|
|
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769
|
|
O2(g) -45.83 -48.95 -3.12 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 55.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.13e-01 liters/mole
|
|
P * Vm / RT: 0.80090 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.74 5.481e+01 0.825 1.551e+00 2.395e+00 8.448e-01
|
|
H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 6.050e-01 6.047e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.275 Charge balance
|
|
pe = 10.947 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 364
|
|
Density (g/cm³) = 0.98185
|
|
Volume (L) = 1.04514
|
|
Activity of water = 0.990
|
|
Ionic strength (mol/kgw) = 5.460e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 6.050e-01
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 55.38
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.109626e+02
|
|
Total O = 5.669062e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.460e-04 5.308e-04 -3.263 -3.275 -0.012 0.00
|
|
OH- 4.120e-10 4.000e-10 -9.385 -9.398 -0.013 -4.64
|
|
H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -95.848 -95.848 0.000 39.07
|
|
C(4) 6.050e-01
|
|
CO2 5.639e-01 5.640e-01 -0.249 -0.249 0.000 36.98
|
|
(CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95
|
|
HCO3- 5.460e-04 5.304e-04 -3.263 -3.275 -0.013 25.71
|
|
CO3-2 8.964e-11 7.981e-11 -10.048 -10.098 -0.050 -7.73
|
|
H(0) 3.153e-32
|
|
H2 1.576e-32 1.577e-32 -31.802 -31.802 0.000 28.55
|
|
O(0) 1.958e-15
|
|
O2 9.789e-16 9.790e-16 -15.009 -15.009 0.000 32.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 55 atm)
|
|
|
|
CH4(g) -92.80 -95.85 -3.05 CH4
|
|
CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825
|
|
H2(g) -28.65 -31.80 -3.16 H2
|
|
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679
|
|
O2(g) -11.88 -15.01 -3.13 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 70.32 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.02e-01 liters/mole
|
|
P * Vm / RT: 0.74428 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.84 6.967e+01 0.782 2.395e+00 3.277e+00 8.813e-01
|
|
H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.238e-01 7.234e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.236 Charge balance
|
|
pe = 11.250 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 398
|
|
Density (g/cm³) = 0.98339
|
|
Volume (L) = 1.04871
|
|
Activity of water = 0.988
|
|
Ionic strength (mol/kgw) = 5.984e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 7.238e-01
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 70.32
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.109513e+02
|
|
Total O = 5.692245e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.984e-04 5.810e-04 -3.223 -3.236 -0.013 0.00
|
|
OH- 3.807e-10 3.692e-10 -9.419 -9.433 -0.013 -4.69
|
|
H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -97.898 -97.898 0.000 39.07
|
|
C(4) 7.238e-01
|
|
CO2 6.666e-01 6.667e-01 -0.176 -0.176 0.000 36.95
|
|
(CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90
|
|
HCO3- 5.984e-04 5.805e-04 -3.223 -3.236 -0.013 25.74
|
|
CO3-2 9.165e-11 8.118e-11 -10.038 -10.091 -0.053 -7.56
|
|
H(0) 9.191e-33
|
|
H2 4.596e-33 4.596e-33 -32.338 -32.338 0.000 28.54
|
|
O(0) 2.232e-14
|
|
O2 1.116e-14 1.116e-14 -13.952 -13.952 0.000 32.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 70 atm)
|
|
|
|
CH4(g) -94.84 -97.90 -3.05 CH4
|
|
CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782
|
|
H2(g) -29.17 -32.34 -3.16 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601
|
|
O2(g) -10.82 -13.95 -3.13 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 83.65 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.37e-01 liters/mole
|
|
P * Vm / RT: 0.69321 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.92 8.291e+01 0.746 3.277e+00 4.186e+00 9.098e-01
|
|
H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.142e-01 8.136e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.210 Charge balance
|
|
pe = 11.308 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 423
|
|
Density (g/cm³) = 0.98464
|
|
Volume (L) = 1.05128
|
|
Activity of water = 0.987
|
|
Ionic strength (mol/kgw) = 6.362e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 8.142e-01
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 83.65
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.109381e+02
|
|
Total O = 5.709623e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.362e-04 6.173e-04 -3.196 -3.210 -0.013 0.00
|
|
OH- 3.621e-10 3.508e-10 -9.441 -9.455 -0.014 -4.73
|
|
H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.112 -98.112 0.000 39.07
|
|
C(4) 8.142e-01
|
|
CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92
|
|
(CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85
|
|
HCO3- 6.362e-04 6.167e-04 -3.196 -3.210 -0.014 25.76
|
|
CO3-2 9.337e-11 8.242e-11 -10.030 -10.084 -0.054 -7.41
|
|
H(0) 7.835e-33
|
|
H2 3.917e-33 3.918e-33 -32.407 -32.407 0.000 28.54
|
|
O(0) 2.989e-14
|
|
O2 1.494e-14 1.494e-14 -13.826 -13.826 0.000 32.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 84 atm)
|
|
|
|
CH4(g) -95.05 -98.11 -3.06 CH4
|
|
CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746
|
|
H2(g) -29.24 -32.41 -3.17 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534
|
|
O2(g) -10.69 -13.83 -3.14 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 95.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.94e-01 liters/mole
|
|
P * Vm / RT: 0.64796 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.473e+01 0.714 4.186e+00 5.117e+00 9.311e-01
|
|
H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.832e-01 8.825e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.191 Charge balance
|
|
pe = 11.357 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 441
|
|
Density (g/cm³) = 0.98567
|
|
Volume (L) = 1.05312
|
|
Activity of water = 0.986
|
|
Ionic strength (mol/kgw) = 6.646e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 8.832e-01
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 95.56
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.109227e+02
|
|
Total O = 5.722634e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.646e-04 6.443e-04 -3.177 -3.191 -0.013 0.00
|
|
OH- 3.501e-10 3.390e-10 -9.456 -9.470 -0.014 -4.77
|
|
H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.327 -98.327 0.000 39.06
|
|
C(4) 8.832e-01
|
|
CO2 8.009e-01 8.010e-01 -0.096 -0.096 0.000 36.90
|
|
(CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80
|
|
HCO3- 6.646e-04 6.437e-04 -3.177 -3.191 -0.014 25.79
|
|
CO3-2 9.488e-11 8.354e-11 -10.023 -10.078 -0.055 -7.28
|
|
H(0) 6.735e-33
|
|
H2 3.368e-33 3.368e-33 -32.473 -32.473 0.000 28.53
|
|
O(0) 3.947e-14
|
|
O2 1.974e-14 1.974e-14 -13.705 -13.705 0.000 32.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 96 atm)
|
|
|
|
CH4(g) -95.26 -98.33 -3.07 CH4
|
|
CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714
|
|
H2(g) -29.30 -32.47 -3.17 H2
|
|
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476
|
|
O2(g) -10.56 -13.70 -3.15 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 106.37 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.63e-01 liters/mole
|
|
P * Vm / RT: 0.60864 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.02 1.054e+02 0.687 5.117e+00 6.064e+00 9.464e-01
|
|
H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.370e-01 9.361e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.177 Charge balance
|
|
pe = 11.396 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 456
|
|
Density (g/cm³) = 0.98654
|
|
Volume (L) = 1.05442
|
|
Activity of water = 0.985
|
|
Ionic strength (mol/kgw) = 6.865e-04
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 9.370e-01
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 106.37
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.109050e+02
|
|
Total O = 5.732466e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.865e-04 6.653e-04 -3.163 -3.177 -0.014 0.00
|
|
OH- 3.420e-10 3.309e-10 -9.466 -9.480 -0.014 -4.81
|
|
H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.511 -98.511 0.000 39.06
|
|
C(4) 9.370e-01
|
|
CO2 8.453e-01 8.455e-01 -0.073 -0.073 0.000 36.88
|
|
(CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77
|
|
HCO3- 6.865e-04 6.647e-04 -3.163 -3.177 -0.014 25.81
|
|
CO3-2 9.622e-11 8.456e-11 -10.017 -10.073 -0.056 -7.16
|
|
H(0) 5.935e-33
|
|
H2 2.967e-33 2.968e-33 -32.528 -32.528 0.000 28.53
|
|
O(0) 4.975e-14
|
|
O2 2.488e-14 2.488e-14 -13.604 -13.604 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 106 atm)
|
|
|
|
CH4(g) -95.43 -98.51 -3.08 CH4
|
|
CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687
|
|
H2(g) -29.35 -32.53 -3.18 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426
|
|
O2(g) -10.45 -13.60 -3.15 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 116.43 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.41e-01 liters/mole
|
|
P * Vm / RT: 0.57523 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.154e+02 0.662 6.064e+00 7.021e+00 9.571e-01
|
|
H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.801e-01 9.790e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.166 Charge balance
|
|
pe = 11.379 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 467
|
|
Density (g/cm³) = 0.98730
|
|
Volume (L) = 1.05534
|
|
Activity of water = 0.984
|
|
Ionic strength (mol/kgw) = 7.043e-04
|
|
Mass of water (kg) = 9.988e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 9.801e-01
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 116.43
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108851e+02
|
|
Total O = 5.740053e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.043e-04 6.824e-04 -3.152 -3.166 -0.014 0.00
|
|
OH- 3.361e-10 3.251e-10 -9.473 -9.488 -0.014 -4.84
|
|
H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -98.275 -98.275 0.000 39.06
|
|
C(4) 9.801e-01
|
|
CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87
|
|
(CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73
|
|
HCO3- 7.043e-04 6.817e-04 -3.152 -3.166 -0.014 25.82
|
|
CO3-2 9.745e-11 8.551e-11 -10.011 -10.068 -0.057 -7.06
|
|
H(0) 6.680e-33
|
|
H2 3.340e-33 3.341e-33 -32.476 -32.476 0.000 28.52
|
|
O(0) 3.849e-14
|
|
O2 1.925e-14 1.925e-14 -13.716 -13.716 0.000 32.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 116 atm)
|
|
|
|
CH4(g) -95.19 -98.28 -3.08 CH4
|
|
CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662
|
|
H2(g) -29.29 -32.48 -3.18 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383
|
|
O2(g) -10.56 -13.72 -3.16 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 126.11 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.24e-01 liters/mole
|
|
P * Vm / RT: 0.54767 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.10 1.249e+02 0.640 7.021e+00 7.985e+00 9.642e-01
|
|
H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.016e+00 1.015e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.157 Charge balance
|
|
pe = 11.334 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 477
|
|
Density (g/cm³) = 0.98799
|
|
Volume (L) = 1.05600
|
|
Activity of water = 0.984
|
|
Ionic strength (mol/kgw) = 7.195e-04
|
|
Mass of water (kg) = 9.986e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.016e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 126.11
|
|
Electrical balance (eq) = -1.218e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.108629e+02
|
|
Total O = 5.746101e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.195e-04 6.968e-04 -3.143 -3.157 -0.014 0.00
|
|
OH- 3.317e-10 3.208e-10 -9.479 -9.494 -0.015 -4.87
|
|
H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -97.826 -97.826 0.000 39.06
|
|
C(4) 1.016e+00
|
|
CO2 9.100e-01 9.102e-01 -0.041 -0.041 0.000 36.85
|
|
(CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70
|
|
HCO3- 7.195e-04 6.962e-04 -3.143 -3.157 -0.014 25.84
|
|
CO3-2 9.863e-11 8.644e-11 -10.006 -10.063 -0.057 -6.95
|
|
H(0) 8.526e-33
|
|
H2 4.263e-33 4.264e-33 -32.370 -32.370 0.000 28.52
|
|
O(0) 2.318e-14
|
|
O2 1.159e-14 1.159e-14 -13.936 -13.936 0.000 32.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 126 atm)
|
|
|
|
CH4(g) -94.74 -97.83 -3.09 CH4
|
|
CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640
|
|
H2(g) -29.18 -32.37 -3.19 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344
|
|
O2(g) -10.78 -13.94 -3.16 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 135.84 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.11e-01 liters/mole
|
|
P * Vm / RT: 0.52593 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.13 1.345e+02 0.618 7.985e+00 8.954e+00 9.687e-01
|
|
H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.048e+00 1.046e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.149 Charge balance
|
|
pe = 11.266 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 486
|
|
Density (g/cm³) = 0.98864
|
|
Volume (L) = 1.05647
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 7.332e-04
|
|
Mass of water (kg) = 9.984e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.048e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 135.84
|
|
Electrical balance (eq) = -1.218e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108384e+02
|
|
Total O = 5.751141e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.332e-04 7.099e-04 -3.135 -3.149 -0.014 0.00
|
|
OH- 3.282e-10 3.172e-10 -9.484 -9.499 -0.015 -4.90
|
|
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -97.213 -97.213 0.000 39.06
|
|
C(4) 1.048e+00
|
|
CO2 9.356e-01 9.358e-01 -0.029 -0.029 0.000 36.83
|
|
(CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66
|
|
HCO3- 7.332e-04 7.092e-04 -3.135 -3.149 -0.014 25.86
|
|
CO3-2 9.981e-11 8.737e-11 -10.001 -10.059 -0.058 -6.85
|
|
H(0) 1.197e-32
|
|
H2 5.983e-33 5.984e-33 -32.223 -32.223 0.000 28.51
|
|
O(0) 1.155e-14
|
|
O2 5.774e-15 5.775e-15 -14.239 -14.238 0.000 32.62
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 136 atm)
|
|
|
|
CH4(g) -94.12 -97.21 -3.09 CH4
|
|
CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618
|
|
H2(g) -29.03 -32.22 -3.19 H2
|
|
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310
|
|
O2(g) -11.07 -14.24 -3.16 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 146.06 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.97e-02 liters/mole
|
|
P * Vm / RT: 0.50996 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.16 1.446e+02 0.598 8.954e+00 9.925e+00 9.712e-01
|
|
H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.077e+00 1.075e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.141 Charge balance
|
|
pe = 11.270 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 494
|
|
Density (g/cm³) = 0.98930
|
|
Volume (L) = 1.05681
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 7.461e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.077e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 146.06
|
|
Electrical balance (eq) = -1.218e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.108116e+02
|
|
Total O = 5.755567e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.461e-04 7.223e-04 -3.127 -3.141 -0.014 0.00
|
|
OH- 3.252e-10 3.143e-10 -9.488 -9.503 -0.015 -4.94
|
|
H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -97.179 -97.179 0.000 39.05
|
|
C(4) 1.077e+00
|
|
CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81
|
|
(CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63
|
|
HCO3- 7.461e-04 7.215e-04 -3.127 -3.142 -0.015 25.88
|
|
CO3-2 1.010e-10 8.836e-11 -9.996 -10.054 -0.058 -6.74
|
|
H(0) 1.205e-32
|
|
H2 6.023e-33 6.024e-33 -32.220 -32.220 0.000 28.51
|
|
O(0) 1.117e-14
|
|
O2 5.587e-15 5.588e-15 -14.253 -14.253 0.000 32.59
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 146 atm)
|
|
|
|
CH4(g) -94.08 -97.18 -3.10 CH4
|
|
CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598
|
|
H2(g) -29.02 -32.22 -3.20 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278
|
|
O2(g) -11.08 -14.25 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 157.24 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.08e-02 liters/mole
|
|
P * Vm / RT: 0.49981 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.19 1.556e+02 0.577 9.925e+00 1.090e+01 9.722e-01
|
|
H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.105e+00 1.103e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.134 Charge balance
|
|
pe = 11.336 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 502
|
|
Density (g/cm³) = 0.98999
|
|
Volume (L) = 1.05704
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.591e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.105e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 157.24
|
|
Electrical balance (eq) = -1.218e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.107827e+02
|
|
Total O = 5.759673e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.591e-04 7.346e-04 -3.120 -3.134 -0.014 0.00
|
|
OH- 3.226e-10 3.117e-10 -9.491 -9.506 -0.015 -4.97
|
|
H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -97.643 -97.643 0.000 39.05
|
|
C(4) 1.105e+00
|
|
CO2 9.816e-01 9.818e-01 -0.008 -0.008 0.000 36.79
|
|
(CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59
|
|
HCO3- 7.591e-04 7.339e-04 -3.120 -3.134 -0.015 25.90
|
|
CO3-2 1.024e-10 8.944e-11 -9.990 -10.048 -0.059 -6.63
|
|
H(0) 9.099e-33
|
|
H2 4.549e-33 4.550e-33 -32.342 -32.342 0.000 28.50
|
|
O(0) 1.917e-14
|
|
O2 9.584e-15 9.586e-15 -14.018 -14.018 0.000 32.56
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 157 atm)
|
|
|
|
CH4(g) -94.54 -97.64 -3.11 CH4
|
|
CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577
|
|
H2(g) -29.14 -32.34 -3.20 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250
|
|
O2(g) -10.84 -14.02 -3.18 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 169.89 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.33e-02 liters/mole
|
|
P * Vm / RT: 0.49557 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.23 1.680e+02 0.555 1.090e+01 1.187e+01 9.722e-01
|
|
H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.133e+00 1.130e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.126 Charge balance
|
|
pe = 11.317 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 510
|
|
Density (g/cm³) = 0.99075
|
|
Volume (L) = 1.05719
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.726e-04
|
|
Mass of water (kg) = 9.976e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.133e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 169.89
|
|
Electrical balance (eq) = -1.218e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.107517e+02
|
|
Total O = 5.763684e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.726e-04 7.476e-04 -3.112 -3.126 -0.014 0.00
|
|
OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01
|
|
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -97.430 -97.430 0.000 39.05
|
|
C(4) 1.133e+00
|
|
CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77
|
|
(CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54
|
|
HCO3- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92
|
|
CO3-2 1.039e-10 9.068e-11 -9.983 -10.042 -0.059 -6.50
|
|
H(0) 1.014e-32
|
|
H2 5.071e-33 5.072e-33 -32.295 -32.295 0.000 28.50
|
|
O(0) 1.506e-14
|
|
O2 7.530e-15 7.531e-15 -14.123 -14.123 0.000 32.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 170 atm)
|
|
|
|
CH4(g) -94.32 -97.43 -3.11 CH4
|
|
CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555
|
|
H2(g) -29.09 -32.29 -3.21 H2
|
|
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224
|
|
O2(g) -10.94 -14.12 -3.18 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 184.57 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.70e-02 liters/mole
|
|
P * Vm / RT: 0.49743 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.26 1.825e+02 0.533 1.187e+01 1.284e+01 9.714e-01
|
|
H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.162e+00 1.159e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.118 Charge balance
|
|
pe = 11.270 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 519
|
|
Density (g/cm³) = 0.99159
|
|
Volume (L) = 1.05726
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 7.872e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.162e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 184.57
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.107190e+02
|
|
Total O = 5.767774e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.872e-04 7.615e-04 -3.104 -3.118 -0.014 0.00
|
|
OH- 3.183e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05
|
|
H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -96.990 -96.990 0.000 39.05
|
|
C(4) 1.162e+00
|
|
CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75
|
|
(CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49
|
|
HCO3- 7.872e-04 7.607e-04 -3.104 -3.119 -0.015 25.95
|
|
CO3-2 1.057e-10 9.213e-11 -9.976 -10.036 -0.060 -6.35
|
|
H(0) 1.286e-32
|
|
H2 6.432e-33 6.433e-33 -32.192 -32.192 0.000 28.49
|
|
O(0) 9.102e-15
|
|
O2 4.551e-15 4.552e-15 -14.342 -14.342 0.000 32.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 185 atm)
|
|
|
|
CH4(g) -93.87 -96.99 -3.12 CH4
|
|
CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533
|
|
H2(g) -28.98 -32.19 -3.21 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200
|
|
O2(g) -11.15 -14.34 -3.19 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 201.89 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.16e-02 liters/mole
|
|
P * Vm / RT: 0.50567 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.30 1.995e+02 0.510 1.284e+01 1.381e+01 9.699e-01
|
|
H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.193e+00 1.189e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.110 Charge balance
|
|
pe = 11.175 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 529
|
|
Density (g/cm³) = 0.99256
|
|
Volume (L) = 1.05725
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 8.033e-04
|
|
Mass of water (kg) = 9.970e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.193e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 201.89
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.106846e+02
|
|
Total O = 5.772083e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.033e-04 7.768e-04 -3.095 -3.110 -0.015 0.00
|
|
OH- 3.165e-10 3.056e-10 -9.500 -9.515 -0.015 -5.11
|
|
H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -96.158 -96.158 0.000 39.04
|
|
C(4) 1.193e+00
|
|
CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72
|
|
(CO2)2 7.034e-02 7.036e-02 -1.153 -1.153 0.000 73.43
|
|
HCO3- 8.033e-04 7.760e-04 -3.095 -3.110 -0.015 25.98
|
|
CO3-2 1.078e-10 9.385e-11 -9.967 -10.028 -0.060 -6.17
|
|
H(0) 2.041e-32
|
|
H2 1.020e-32 1.021e-32 -31.991 -31.991 0.000 28.49
|
|
O(0) 3.500e-15
|
|
O2 1.750e-15 1.750e-15 -14.757 -14.757 0.000 32.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 202 atm)
|
|
|
|
CH4(g) -93.03 -96.16 -3.13 CH4
|
|
CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510
|
|
H2(g) -28.77 -31.99 -3.22 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178
|
|
O2(g) -11.56 -14.76 -3.20 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 222.54 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.68e-02 liters/mole
|
|
P * Vm / RT: 0.52068 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.198e+02 0.487 1.381e+01 1.478e+01 9.679e-01
|
|
H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.225e+00 1.221e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 11.276 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 540
|
|
Density (g/cm³) = 0.99368
|
|
Volume (L) = 1.05716
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.214e-04
|
|
Mass of water (kg) = 9.967e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.225e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 222.54
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 54
|
|
Total H = 1.106489e+02
|
|
Total O = 5.776726e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.214e-04 7.941e-04 -3.085 -3.100 -0.015 0.00
|
|
OH- 3.150e-10 3.040e-10 -9.502 -9.517 -0.015 -5.17
|
|
H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -96.894 -96.894 0.000 39.04
|
|
C(4) 1.225e+00
|
|
CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68
|
|
(CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37
|
|
HCO3- 8.214e-04 7.932e-04 -3.085 -3.101 -0.015 26.01
|
|
CO3-2 1.103e-10 9.593e-11 -9.957 -10.018 -0.061 -5.97
|
|
H(0) 1.310e-32
|
|
H2 6.550e-33 6.551e-33 -32.184 -32.184 0.000 28.48
|
|
O(0) 8.172e-15
|
|
O2 4.086e-15 4.087e-15 -14.389 -14.389 0.000 32.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 223 atm)
|
|
|
|
CH4(g) -93.75 -96.89 -3.14 CH4
|
|
CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487
|
|
H2(g) -28.96 -32.18 -3.23 H2
|
|
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158
|
|
O2(g) -11.18 -14.39 -3.21 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 247.32 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.27e-02 liters/mole
|
|
P * Vm / RT: 0.54296 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.655e-01
|
|
H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.260e+00 1.256e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.090 Charge balance
|
|
pe = 11.224 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 553
|
|
Density (g/cm³) = 0.99500
|
|
Volume (L) = 1.05696
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.420e-04
|
|
Mass of water (kg) = 9.964e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.260e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 247.32
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 62
|
|
Total H = 1.106123e+02
|
|
Total O = 5.781801e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.420e-04 8.138e-04 -3.075 -3.090 -0.015 0.00
|
|
OH- 3.138e-10 3.027e-10 -9.503 -9.519 -0.016 -5.24
|
|
H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -96.398 -96.398 0.000 39.03
|
|
C(4) 1.260e+00
|
|
CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64
|
|
(CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28
|
|
HCO3- 8.420e-04 8.128e-04 -3.075 -3.090 -0.015 26.05
|
|
CO3-2 1.134e-10 9.845e-11 -9.945 -10.007 -0.061 -5.72
|
|
H(0) 1.703e-32
|
|
H2 8.516e-33 8.518e-33 -32.070 -32.070 0.000 28.47
|
|
O(0) 4.614e-15
|
|
O2 2.307e-15 2.307e-15 -14.637 -14.637 0.000 32.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 247 atm)
|
|
|
|
CH4(g) -93.24 -96.40 -3.16 CH4
|
|
CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464
|
|
H2(g) -28.83 -32.07 -3.24 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140
|
|
O2(g) -11.42 -14.64 -3.22 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 277.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.91e-02 liters/mole
|
|
P * Vm / RT: 0.57316 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.736e+02 0.441 1.574e+01 1.671e+01 9.628e-01
|
|
H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.298e+00 1.293e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.078 Charge balance
|
|
pe = 11.662 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 567
|
|
Density (g/cm³) = 0.99654
|
|
Volume (L) = 1.05663
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 8.657e-04
|
|
Mass of water (kg) = 9.960e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.298e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 277.15
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 90
|
|
Total H = 1.105752e+02
|
|
Total O = 5.787395e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.657e-04 8.363e-04 -3.063 -3.078 -0.015 0.00
|
|
OH- 3.130e-10 3.019e-10 -9.504 -9.520 -0.016 -5.33
|
|
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.808 -99.808 0.000 39.03
|
|
C(4) 1.298e+00
|
|
CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59
|
|
(CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19
|
|
HCO3- 8.657e-04 8.353e-04 -3.063 -3.078 -0.016 26.10
|
|
CO3-2 1.171e-10 1.015e-10 -9.931 -9.993 -0.062 -5.43
|
|
H(0) 2.330e-33
|
|
H2 1.165e-33 1.165e-33 -32.934 -32.934 0.000 28.45
|
|
O(0) 2.332e-13
|
|
O2 1.166e-13 1.166e-13 -12.933 -12.933 0.000 32.27
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 277 atm)
|
|
|
|
CH4(g) -96.63 -99.81 -3.18 CH4
|
|
CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441
|
|
H2(g) -29.68 -32.93 -3.25 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123
|
|
O2(g) -9.70 -12.93 -3.23 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 313.08 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.59e-02 liters/mole
|
|
P * Vm / RT: 0.61209 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.49 3.089e+02 0.420 1.671e+01 1.767e+01 9.598e-01
|
|
H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.339e+00 1.333e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.064 Charge balance
|
|
pe = 11.676 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 584
|
|
Density (g/cm³) = 0.99835
|
|
Volume (L) = 1.05615
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 8.931e-04
|
|
Mass of water (kg) = 9.957e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.339e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 313.08
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 78
|
|
Total H = 1.105382e+02
|
|
Total O = 5.793584e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.931e-04 8.624e-04 -3.049 -3.064 -0.015 0.00
|
|
OH- 3.129e-10 3.016e-10 -9.505 -9.521 -0.016 -5.43
|
|
H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.821 -99.821 0.000 39.02
|
|
C(4) 1.339e+00
|
|
CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53
|
|
(CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07
|
|
HCO3- 8.931e-04 8.614e-04 -3.049 -3.065 -0.016 26.16
|
|
CO3-2 1.217e-10 1.053e-10 -9.915 -9.978 -0.063 -5.09
|
|
H(0) 2.244e-33
|
|
H2 1.122e-33 1.122e-33 -32.950 -32.950 0.000 28.44
|
|
O(0) 2.352e-13
|
|
O2 1.176e-13 1.176e-13 -12.930 -12.929 0.000 32.18
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 313 atm)
|
|
|
|
CH4(g) -96.62 -99.82 -3.20 CH4
|
|
CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420
|
|
H2(g) -29.68 -32.95 -3.27 H2
|
|
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109
|
|
O2(g) -9.68 -12.93 -3.25 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 356.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.30e-02 liters/mole
|
|
P * Vm / RT: 0.66077 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.55 3.516e+02 0.401 1.767e+01 1.862e+01 9.566e-01
|
|
H2O(g) 0.68 4.820e+00 0.096 2.371e-01 2.553e-01 1.819e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.383e+00 1.377e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.049 Charge balance
|
|
pe = 11.690 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 603
|
|
Density (g/cm³) = 1.00048
|
|
Volume (L) = 1.05549
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 9.250e-04
|
|
Mass of water (kg) = 9.954e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.383e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 356.38
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 88
|
|
Total H = 1.105018e+02
|
|
Total O = 5.800438e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.250e-04 8.928e-04 -3.034 -3.049 -0.015 0.00
|
|
OH- 3.136e-10 3.021e-10 -9.504 -9.520 -0.016 -5.54
|
|
H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.830 -99.830 0.000 39.01
|
|
C(4) 1.383e+00
|
|
CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47
|
|
(CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93
|
|
HCO3- 9.250e-04 8.917e-04 -3.034 -3.050 -0.016 26.23
|
|
CO3-2 1.273e-10 1.100e-10 -9.895 -9.959 -0.064 -4.69
|
|
H(0) 2.154e-33
|
|
H2 1.077e-33 1.077e-33 -32.968 -32.968 0.000 28.42
|
|
O(0) 2.356e-13
|
|
O2 1.178e-13 1.178e-13 -12.929 -12.929 0.000 32.08
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 356 atm)
|
|
|
|
CH4(g) -96.61 -99.83 -3.22 CH4
|
|
CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401
|
|
H2(g) -29.68 -32.97 -3.29 H2
|
|
H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096
|
|
O2(g) -9.66 -12.93 -3.27 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 408.57 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.04e-02 liters/mole
|
|
P * Vm / RT: 0.72047 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.61 4.030e+02 0.385 1.862e+01 1.958e+01 9.533e-01
|
|
H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.430e+00 1.423e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.032 Charge balance
|
|
pe = 11.711 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 625
|
|
Density (g/cm³) = 1.00298
|
|
Volume (L) = 1.05459
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 9.623e-04
|
|
Mass of water (kg) = 9.951e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.430e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 408.57
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 99
|
|
Total H = 1.104668e+02
|
|
Total O = 5.808018e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.623e-04 9.283e-04 -3.017 -3.032 -0.016 0.00
|
|
OH- 3.154e-10 3.036e-10 -9.501 -9.518 -0.016 -5.68
|
|
H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.875 -99.875 0.000 39.00
|
|
C(4) 1.430e+00
|
|
CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39
|
|
(CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77
|
|
HCO3- 9.623e-04 9.271e-04 -3.017 -3.033 -0.016 26.31
|
|
CO3-2 1.343e-10 1.157e-10 -9.872 -9.937 -0.065 -4.21
|
|
H(0) 2.012e-33
|
|
H2 1.006e-33 1.006e-33 -32.997 -32.997 0.000 28.40
|
|
O(0) 2.450e-13
|
|
O2 1.225e-13 1.225e-13 -12.912 -12.912 0.000 31.97
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 409 atm)
|
|
|
|
CH4(g) -96.62 -99.88 -3.25 CH4
|
|
CO2(g) 2.19 0.09 -2.10 CO2 Pressure 403.0 atm, phi 0.385
|
|
H2(g) -29.69 -33.00 -3.31 H2
|
|
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085
|
|
O2(g) -9.62 -12.91 -3.30 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 23.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 471.45 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.80e-02 liters/mole
|
|
P * Vm / RT: 0.79277 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.67 4.649e+02 0.372 1.958e+01 2.053e+01 9.500e-01
|
|
H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.481e+00 1.473e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.013 Charge balance
|
|
pe = 12.361 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 650
|
|
Density (g/cm³) = 1.00591
|
|
Volume (L) = 1.05341
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 1.006e-03
|
|
Mass of water (kg) = 9.948e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.481e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 471.45
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.104339e+02
|
|
Total O = 5.816380e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.006e-03 9.701e-04 -2.997 -3.013 -0.016 0.00
|
|
OH- 3.186e-10 3.065e-10 -9.497 -9.514 -0.017 -5.84
|
|
H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -104.949 -104.949 0.000 38.98
|
|
C(4) 1.481e+00
|
|
CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29
|
|
(CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58
|
|
HCO3- 1.006e-03 9.688e-04 -2.997 -3.014 -0.016 26.41
|
|
CO3-2 1.429e-10 1.228e-10 -9.845 -9.911 -0.066 -3.66
|
|
H(0) 1.033e-34
|
|
H2 5.165e-35 5.166e-35 -34.287 -34.287 0.000 28.38
|
|
O(0) 8.283e-11
|
|
O2 4.141e-11 4.142e-11 -10.383 -10.383 0.000 31.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 471 atm)
|
|
|
|
CH4(g) -101.66 -104.95 -3.29 CH4
|
|
CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372
|
|
H2(g) -30.95 -34.29 -3.34 H2
|
|
H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076
|
|
O2(g) -7.06 -10.38 -3.33 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 24.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 547.26 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.59e-02 liters/mole
|
|
P * Vm / RT: 0.87961 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.73 5.396e+02 0.364 2.053e+01 2.147e+01 9.466e-01
|
|
H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.535e+00 1.527e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.992 Charge balance
|
|
pe = 12.382 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 680
|
|
Density (g/cm³) = 1.00936
|
|
Volume (L) = 1.05188
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 1.058e-03
|
|
Mass of water (kg) = 9.945e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.535e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 547.26
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 18
|
|
Total H = 1.104039e+02
|
|
Total O = 5.825566e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.058e-03 1.020e-03 -2.975 -2.992 -0.016 0.00
|
|
OH- 3.237e-10 3.112e-10 -9.490 -9.507 -0.017 -6.01
|
|
H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 18.05
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -104.970 -104.970 0.000 38.96
|
|
C(4) 1.535e+00
|
|
CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18
|
|
(CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36
|
|
HCO3- 1.058e-03 1.018e-03 -2.975 -2.992 -0.017 26.52
|
|
CO3-2 1.537e-10 1.316e-10 -9.813 -9.881 -0.067 -3.02
|
|
H(0) 9.636e-35
|
|
H2 4.818e-35 4.819e-35 -34.317 -34.317 0.000 28.36
|
|
O(0) 8.286e-11
|
|
O2 4.143e-11 4.144e-11 -10.383 -10.383 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 547 atm)
|
|
|
|
CH4(g) -101.63 -104.97 -3.34 CH4
|
|
CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364
|
|
H2(g) -30.95 -34.32 -3.37 H2
|
|
H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068
|
|
O2(g) -7.02 -10.38 -3.36 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 25.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 638.76 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.40e-02 liters/mole
|
|
P * Vm / RT: 0.98350 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.80 6.298e+02 0.360 2.147e+01 2.242e+01 9.433e-01
|
|
H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.593e+00 1.584e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.967 Charge balance
|
|
pe = 12.405 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 716
|
|
Density (g/cm³) = 1.01339
|
|
Volume (L) = 1.04992
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 1.121e-03
|
|
Mass of water (kg) = 9.943e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.593e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 638.76
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.103780e+02
|
|
Total O = 5.835609e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.121e-03 1.079e-03 -2.950 -2.967 -0.017 0.00
|
|
OH- 3.315e-10 3.184e-10 -9.480 -9.497 -0.018 -6.22
|
|
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -104.998 -104.998 0.000 38.94
|
|
C(4) 1.593e+00
|
|
CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05
|
|
(CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11
|
|
HCO3- 1.121e-03 1.077e-03 -2.950 -2.968 -0.017 26.64
|
|
CO3-2 1.672e-10 1.427e-10 -9.777 -9.845 -0.069 -2.28
|
|
H(0) 8.863e-35
|
|
H2 4.432e-35 4.433e-35 -34.353 -34.353 0.000 28.33
|
|
O(0) 8.288e-11
|
|
O2 4.144e-11 4.145e-11 -10.383 -10.382 0.000 31.50
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 639 atm)
|
|
|
|
CH4(g) -101.61 -105.00 -3.39 CH4
|
|
CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360
|
|
H2(g) -30.95 -34.35 -3.41 H2
|
|
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062
|
|
O2(g) -6.98 -10.38 -3.40 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 26.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 749.42 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.22e-02 liters/mole
|
|
P * Vm / RT: 1.10757 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.87 7.391e+02 0.363 2.242e+01 2.336e+01 9.402e-01
|
|
H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.653e+00 1.643e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.939 Charge balance
|
|
pe = 12.431 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 758
|
|
Density (g/cm³) = 1.01812
|
|
Volume (L) = 1.04744
|
|
Activity of water = 0.974
|
|
Ionic strength (mol/kgw) = 1.196e-03
|
|
Mass of water (kg) = 9.941e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.653e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 749.42
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.103571e+02
|
|
Total O = 5.846520e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.196e-03 1.150e-03 -2.922 -2.939 -0.017 0.00
|
|
OH- 3.429e-10 3.290e-10 -9.465 -9.483 -0.018 -6.44
|
|
H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -105.034 -105.034 0.000 38.91
|
|
C(4) 1.653e+00
|
|
CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91
|
|
(CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82
|
|
HCO3- 1.196e-03 1.148e-03 -2.922 -2.940 -0.018 26.79
|
|
CO3-2 1.843e-10 1.567e-10 -9.734 -9.805 -0.070 -1.43
|
|
H(0) 8.015e-35
|
|
H2 4.007e-35 4.009e-35 -34.397 -34.397 0.000 28.29
|
|
O(0) 8.291e-11
|
|
O2 4.145e-11 4.146e-11 -10.382 -10.382 0.000 31.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 749 atm)
|
|
|
|
CH4(g) -101.58 -105.03 -3.46 CH4
|
|
CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.1 atm, phi 0.363
|
|
H2(g) -30.94 -34.40 -3.45 H2
|
|
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057
|
|
O2(g) -6.93 -10.38 -3.45 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 27.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 883.69 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.06e-02 liters/mole
|
|
P * Vm / RT: 1.25589 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.94 8.717e+02 0.375 2.336e+01 2.429e+01 9.375e-01
|
|
H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.290e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.716e+00 1.706e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.908 Charge balance
|
|
pe = 12.460 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 808
|
|
Density (g/cm³) = 1.02365
|
|
Volume (L) = 1.04434
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 1.288e-03
|
|
Mass of water (kg) = 9.939e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.716e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 883.69
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.103426e+02
|
|
Total O = 5.858289e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.288e-03 1.237e-03 -2.890 -2.908 -0.017 0.00
|
|
OH- 3.594e-10 3.444e-10 -9.444 -9.463 -0.019 -6.70
|
|
H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -105.080 -105.079 0.000 38.88
|
|
C(4) 1.716e+00
|
|
CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74
|
|
(CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48
|
|
HCO3- 1.288e-03 1.235e-03 -2.890 -2.908 -0.018 26.96
|
|
CO3-2 2.062e-10 1.746e-10 -9.686 -9.758 -0.072 -0.46
|
|
H(0) 7.098e-35
|
|
H2 3.549e-35 3.550e-35 -34.450 -34.450 0.000 28.26
|
|
O(0) 8.292e-11
|
|
O2 4.146e-11 4.147e-11 -10.382 -10.382 0.000 31.07
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 884 atm)
|
|
|
|
CH4(g) -101.54 -105.08 -3.53 CH4
|
|
CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375
|
|
H2(g) -30.94 -34.45 -3.51 H2
|
|
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053
|
|
O2(g) -6.87 -10.38 -3.52 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 28.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1047.35 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.91e-02 liters/mole
|
|
P * Vm / RT: 1.43383 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.01 1.033e+03 0.398 2.429e+01 2.523e+01 9.354e-01
|
|
H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.492e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.781e+00 1.770e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.872 Charge balance
|
|
pe = 12.493 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 869
|
|
Density (g/cm³) = 1.03011
|
|
Volume (L) = 1.04049
|
|
Activity of water = 0.972
|
|
Ionic strength (mol/kgw) = 1.401e-03
|
|
Mass of water (kg) = 9.939e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.781e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 1047.35
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.103356e+02
|
|
Total O = 5.870864e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.401e-03 1.344e-03 -2.854 -2.872 -0.018 0.00
|
|
OH- 3.833e-10 3.668e-10 -9.416 -9.436 -0.019 -6.98
|
|
H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -105.138 -105.138 0.000 38.84
|
|
C(4) 1.781e+00
|
|
CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55
|
|
(CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10
|
|
HCO3- 1.401e-03 1.342e-03 -2.854 -2.872 -0.019 27.15
|
|
CO3-2 2.347e-10 1.976e-10 -9.630 -9.704 -0.075 0.64
|
|
H(0) 6.125e-35
|
|
H2 3.063e-35 3.064e-35 -34.514 -34.514 0.000 28.21
|
|
O(0) 8.292e-11
|
|
O2 4.146e-11 4.147e-11 -10.382 -10.382 0.000 30.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 1047 atm)
|
|
|
|
CH4(g) -101.51 -105.14 -3.63 CH4
|
|
CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398
|
|
H2(g) -30.93 -34.51 -3.58 H2
|
|
H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051
|
|
O2(g) -6.79 -10.38 -3.59 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 4.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 4
|
|
100
|
|
USER_GRAPH 2
|
|
-headings 100C
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1.00 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.04e+01 liters/mole
|
|
P * Vm / RT: 0.99132 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 0.398 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.120 Charge balance
|
|
pe = 6.720 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 0
|
|
Density (g/cm³) = 0.95835
|
|
Volume (L) = 1.04285
|
|
Activity of water = 1.000
|
|
Ionic strength (mol/kgw) = 7.610e-07
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 1.00
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08
|
|
Iterations = 23
|
|
Total H = 1.109467e+02
|
|
Total O = 5.547337e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96
|
|
H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80
|
|
H(0) 1.629e-29
|
|
H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57
|
|
O(0) 2.746e-15
|
|
O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 1 atm)
|
|
|
|
H2(g) -25.99 -29.09 -3.10 H2
|
|
H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991
|
|
O2(g) -11.75 -14.86 -3.11 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 23.39 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.22e+00 liters/mole
|
|
P * Vm / RT: 0.93368 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.35 2.225e+01 0.939 0.000e+00 7.783e-01 7.783e-01
|
|
H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.218e-01 2.217e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.545 Charge balance
|
|
pe = 9.293 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 231
|
|
Density (g/cm³) = 0.96086
|
|
Volume (L) = 1.05014
|
|
Activity of water = 0.996
|
|
Ionic strength (mol/kgw) = 2.919e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 2.218e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 23.39
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.109328e+02
|
|
Total O = 5.590968e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 2.919e-04 2.854e-04 -3.535 -3.545 -0.010 0.00
|
|
OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03
|
|
H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.885 -87.885 0.000 41.03
|
|
C(4) 2.218e-01
|
|
CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83
|
|
(CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65
|
|
HCO3- 2.919e-04 2.853e-04 -3.535 -3.545 -0.010 24.74
|
|
CO3-2 7.879e-11 7.191e-11 -10.104 -10.143 -0.040 -13.79
|
|
H(0) 1.613e-29
|
|
H2 8.066e-30 8.066e-30 -29.093 -29.093 0.000 28.56
|
|
O(0) 2.673e-15
|
|
O2 1.336e-15 1.336e-15 -14.874 -14.874 0.000 33.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 23 atm)
|
|
|
|
CH4(g) -84.87 -87.88 -3.02 CH4
|
|
CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939
|
|
H2(g) -25.98 -29.09 -3.11 H2
|
|
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877
|
|
O2(g) -11.75 -14.87 -3.13 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 44.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.08e-01 liters/mole
|
|
P * Vm / RT: 0.87719 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.63 4.285e+01 0.888 7.783e-01 1.595e+00 8.171e-01
|
|
H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 4.049e-01 4.045e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.416 Charge balance
|
|
pe = 9.452 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 311
|
|
Density (g/cm³) = 0.96303
|
|
Volume (L) = 1.05598
|
|
Activity of water = 0.993
|
|
Ionic strength (mol/kgw) = 3.938e-04
|
|
Mass of water (kg) = 9.991e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 4.049e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 44.15
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.109161e+02
|
|
Total O = 5.626716e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 3.938e-04 3.838e-04 -3.405 -3.416 -0.011 0.00
|
|
OH- 1.590e-09 1.548e-09 -8.799 -8.810 -0.012 -6.11
|
|
H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.885 -87.885 0.000 41.01
|
|
C(4) 4.049e-01
|
|
CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77
|
|
(CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53
|
|
HCO3- 3.938e-04 3.836e-04 -3.405 -3.416 -0.011 24.81
|
|
CO3-2 8.198e-11 7.378e-11 -10.086 -10.132 -0.046 -13.47
|
|
H(0) 1.378e-29
|
|
H2 6.889e-30 6.889e-30 -29.162 -29.162 0.000 28.55
|
|
O(0) 3.513e-15
|
|
O2 1.757e-15 1.757e-15 -14.755 -14.755 0.000 33.76
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 44 atm)
|
|
|
|
CH4(g) -84.86 -87.89 -3.03 CH4
|
|
CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888
|
|
H2(g) -26.04 -29.16 -3.12 H2
|
|
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779
|
|
O2(g) -11.62 -14.76 -3.14 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 63.31 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.99e-01 liters/mole
|
|
P * Vm / RT: 0.82548 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.79 6.185e+01 0.844 1.595e+00 2.447e+00 8.514e-01
|
|
H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 5.538e-01 5.532e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.349 Charge balance
|
|
pe = 9.639 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 363
|
|
Density (g/cm³) = 0.96489
|
|
Volume (L) = 1.06054
|
|
Activity of water = 0.991
|
|
Ionic strength (mol/kgw) = 4.606e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 5.538e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 63.31
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.108965e+02
|
|
Total O = 5.655461e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 4.606e-04 4.480e-04 -3.337 -3.349 -0.012 0.00
|
|
OH- 1.384e-09 1.344e-09 -8.859 -8.872 -0.013 -6.19
|
|
H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.732 -88.732 0.000 40.98
|
|
C(4) 5.538e-01
|
|
CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71
|
|
(CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42
|
|
HCO3- 4.606e-04 4.477e-04 -3.337 -3.349 -0.012 24.86
|
|
CO3-2 8.461e-11 7.552e-11 -10.073 -10.122 -0.049 -13.18
|
|
H(0) 7.767e-30
|
|
H2 3.883e-30 3.884e-30 -29.411 -29.411 0.000 28.54
|
|
O(0) 1.064e-14
|
|
O2 5.320e-15 5.321e-15 -14.274 -14.274 0.000 33.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 63 atm)
|
|
|
|
CH4(g) -85.69 -88.73 -3.04 CH4
|
|
CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844
|
|
H2(g) -26.28 -29.41 -3.13 H2
|
|
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695
|
|
O2(g) -11.13 -14.27 -3.14 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 81.00 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.94e-01 liters/mole
|
|
P * Vm / RT: 0.77892 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.90 7.935e+01 0.805 2.447e+00 3.327e+00 8.800e-01
|
|
H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 6.740e-01 6.731e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.306 Charge balance
|
|
pe = 9.728 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 400
|
|
Density (g/cm³) = 0.96649
|
|
Volume (L) = 1.06404
|
|
Activity of water = 0.989
|
|
Ionic strength (mol/kgw) = 5.088e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 6.740e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 81.00
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.108738e+02
|
|
Total O = 5.678319e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.088e-04 4.943e-04 -3.293 -3.306 -0.013 0.00
|
|
OH- 1.272e-09 1.234e-09 -8.896 -8.909 -0.013 -6.27
|
|
H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -89.029 -89.029 0.000 40.96
|
|
C(4) 6.740e-01
|
|
CO2 6.054e-01 6.055e-01 -0.218 -0.218 0.000 38.66
|
|
(CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32
|
|
HCO3- 5.088e-04 4.939e-04 -3.293 -3.306 -0.013 24.91
|
|
CO3-2 8.690e-11 7.715e-11 -10.061 -10.113 -0.052 -12.92
|
|
H(0) 6.186e-30
|
|
H2 3.093e-30 3.093e-30 -29.510 -29.510 0.000 28.53
|
|
O(0) 1.621e-14
|
|
O2 8.103e-15 8.103e-15 -14.091 -14.091 0.000 33.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 81 atm)
|
|
|
|
CH4(g) -85.98 -89.03 -3.05 CH4
|
|
CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805
|
|
H2(g) -26.38 -29.51 -3.13 H2
|
|
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621
|
|
O2(g) -10.94 -14.09 -3.15 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 97.41 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.32e-01 liters/mole
|
|
P * Vm / RT: 0.73772 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.555e+01 0.771 3.327e+00 4.230e+00 9.029e-01
|
|
H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.714e-01 7.702e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.276 Charge balance
|
|
pe = 9.750 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 429
|
|
Density (g/cm³) = 0.96788
|
|
Volume (L) = 1.06668
|
|
Activity of water = 0.988
|
|
Ionic strength (mol/kgw) = 5.455e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 7.714e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 97.41
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108478e+02
|
|
Total O = 5.696437e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.455e-04 5.295e-04 -3.263 -3.276 -0.013 0.00
|
|
OH- 1.203e-09 1.166e-09 -8.920 -8.933 -0.014 -6.33
|
|
H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.923 -88.923 0.000 40.94
|
|
C(4) 7.714e-01
|
|
CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62
|
|
(CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23
|
|
HCO3- 5.455e-04 5.290e-04 -3.263 -3.277 -0.013 24.96
|
|
CO3-2 8.897e-11 7.868e-11 -10.051 -10.104 -0.053 -12.68
|
|
H(0) 6.311e-30
|
|
H2 3.155e-30 3.156e-30 -29.501 -29.501 0.000 28.52
|
|
O(0) 1.509e-14
|
|
O2 7.544e-15 7.545e-15 -14.122 -14.122 0.000 33.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 97 atm)
|
|
|
|
CH4(g) -85.86 -88.92 -3.06 CH4
|
|
CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771
|
|
H2(g) -26.36 -29.50 -3.14 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557
|
|
O2(g) -10.96 -14.12 -3.16 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 112.79 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.91e-01 liters/mole
|
|
P * Vm / RT: 0.70196 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.04 1.107e+02 0.741 4.230e+00 5.150e+00 9.205e-01
|
|
H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.512e-01 8.497e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.254 Charge balance
|
|
pe = 9.727 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 451
|
|
Density (g/cm³) = 0.96910
|
|
Volume (L) = 1.06867
|
|
Activity of water = 0.986
|
|
Ionic strength (mol/kgw) = 5.747e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 8.512e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 112.79
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108184e+02
|
|
Total O = 5.710863e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.747e-04 5.574e-04 -3.241 -3.254 -0.013 0.00
|
|
OH- 1.157e-09 1.120e-09 -8.937 -8.951 -0.014 -6.40
|
|
H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.525 -88.525 0.000 40.93
|
|
C(4) 8.512e-01
|
|
CO2 7.470e-01 7.471e-01 -0.127 -0.127 0.000 38.57
|
|
(CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15
|
|
HCO3- 5.747e-04 5.569e-04 -3.241 -3.254 -0.014 25.00
|
|
CO3-2 9.088e-11 8.013e-11 -10.042 -10.096 -0.055 -12.47
|
|
H(0) 7.686e-30
|
|
H2 3.843e-30 3.844e-30 -29.415 -29.415 0.000 28.52
|
|
O(0) 9.880e-15
|
|
O2 4.940e-15 4.941e-15 -14.306 -14.306 0.000 33.54
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 113 atm)
|
|
|
|
CH4(g) -85.46 -88.52 -3.07 CH4
|
|
CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741
|
|
H2(g) -26.27 -29.42 -3.15 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501
|
|
O2(g) -11.14 -14.31 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 127.46 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.61e-01 liters/mole
|
|
P * Vm / RT: 0.67165 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.10 1.251e+02 0.714 5.150e+00 6.084e+00 9.337e-01
|
|
H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.179e-01 9.161e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.236 Charge balance
|
|
pe = 9.618 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 469
|
|
Density (g/cm³) = 0.97021
|
|
Volume (L) = 1.07015
|
|
Activity of water = 0.985
|
|
Ionic strength (mol/kgw) = 5.989e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 9.179e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 127.46
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.107856e+02
|
|
Total O = 5.722490e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.989e-04 5.805e-04 -3.223 -3.236 -0.014 0.00
|
|
OH- 1.124e-09 1.088e-09 -8.949 -8.963 -0.014 -6.46
|
|
H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.493 -87.493 0.000 40.91
|
|
C(4) 9.179e-01
|
|
CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53
|
|
(CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07
|
|
HCO3- 5.989e-04 5.800e-04 -3.223 -3.237 -0.014 25.04
|
|
CO3-2 9.268e-11 8.152e-11 -10.033 -10.089 -0.056 -12.26
|
|
H(0) 1.356e-29
|
|
H2 6.781e-30 6.782e-30 -29.169 -29.169 0.000 28.51
|
|
O(0) 3.088e-15
|
|
O2 1.544e-15 1.544e-15 -14.811 -14.811 0.000 33.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 127 atm)
|
|
|
|
CH4(g) -84.42 -87.49 -3.08 CH4
|
|
CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714
|
|
H2(g) -26.02 -29.17 -3.15 H2
|
|
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451
|
|
O2(g) -11.64 -14.81 -3.17 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 141.77 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.40e-01 liters/mole
|
|
P * Vm / RT: 0.64676 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.14 1.392e+02 0.689 6.084e+00 7.027e+00 9.432e-01
|
|
H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.752e-01 9.729e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.222 Charge balance
|
|
pe = 9.676 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 485
|
|
Density (g/cm³) = 0.97124
|
|
Volume (L) = 1.07126
|
|
Activity of water = 0.985
|
|
Ionic strength (mol/kgw) = 6.197e-04
|
|
Mass of water (kg) = 9.976e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 9.752e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 141.77
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.107494e+02
|
|
Total O = 5.732045e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.197e-04 6.004e-04 -3.208 -3.222 -0.014 0.00
|
|
OH- 1.099e-09 1.064e-09 -8.959 -8.973 -0.014 -6.51
|
|
H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.822 -87.822 0.000 40.89
|
|
C(4) 9.752e-01
|
|
CO2 8.427e-01 8.429e-01 -0.074 -0.074 0.000 38.49
|
|
(CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99
|
|
HCO3- 6.197e-04 5.998e-04 -3.208 -3.222 -0.014 25.08
|
|
CO3-2 9.442e-11 8.289e-11 -10.025 -10.081 -0.057 -12.07
|
|
H(0) 1.097e-29
|
|
H2 5.487e-30 5.487e-30 -29.261 -29.261 0.000 28.50
|
|
O(0) 4.593e-15
|
|
O2 2.297e-15 2.297e-15 -14.639 -14.639 0.000 33.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 142 atm)
|
|
|
|
CH4(g) -84.74 -87.82 -3.09 CH4
|
|
CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689
|
|
H2(g) -26.10 -29.26 -3.16 H2
|
|
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407
|
|
O2(g) -11.46 -14.64 -3.18 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 156.12 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.23e-01 liters/mole
|
|
P * Vm / RT: 0.62725 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.19 1.532e+02 0.666 7.027e+00 7.977e+00 9.498e-01
|
|
H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.026e+00 1.023e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.209 Charge balance
|
|
pe = 9.776 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 498
|
|
Density (g/cm³) = 0.97222
|
|
Volume (L) = 1.07208
|
|
Activity of water = 0.984
|
|
Ionic strength (mol/kgw) = 6.383e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.026e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 156.12
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.107098e+02
|
|
Total O = 5.740106e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.383e-04 6.181e-04 -3.195 -3.209 -0.014 0.00
|
|
OH- 1.080e-09 1.045e-09 -8.966 -8.981 -0.015 -6.57
|
|
H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.507 -88.507 0.000 40.88
|
|
C(4) 1.026e+00
|
|
CO2 8.811e-01 8.812e-01 -0.055 -0.055 0.000 38.46
|
|
(CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91
|
|
HCO3- 6.383e-04 6.176e-04 -3.195 -3.209 -0.014 25.11
|
|
CO3-2 9.617e-11 8.428e-11 -10.017 -10.074 -0.057 -11.87
|
|
H(0) 7.247e-30
|
|
H2 3.624e-30 3.624e-30 -29.441 -29.441 0.000 28.50
|
|
O(0) 1.026e-14
|
|
O2 5.129e-15 5.130e-15 -14.290 -14.290 0.000 33.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 156 atm)
|
|
|
|
CH4(g) -85.41 -88.51 -3.09 CH4
|
|
CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666
|
|
H2(g) -26.28 -29.44 -3.16 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368
|
|
O2(g) -11.10 -14.29 -3.19 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 170.91 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.10e-01 liters/mole
|
|
P * Vm / RT: 0.61310 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.22 1.677e+02 0.645 7.977e+00 8.931e+00 9.542e-01
|
|
H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.072e+00 1.069e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.197 Charge balance
|
|
pe = 9.830 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 511
|
|
Density (g/cm³) = 0.97320
|
|
Volume (L) = 1.07268
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 6.556e-04
|
|
Mass of water (kg) = 9.969e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.072e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 170.91
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.106671e+02
|
|
Total O = 5.747128e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.556e-04 6.347e-04 -3.183 -3.197 -0.014 0.00
|
|
OH- 1.065e-09 1.029e-09 -8.973 -8.987 -0.015 -6.63
|
|
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.838 -88.838 0.000 40.86
|
|
C(4) 1.072e+00
|
|
CO2 9.158e-01 9.160e-01 -0.038 -0.038 0.000 38.42
|
|
(CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83
|
|
HCO3- 6.556e-04 6.341e-04 -3.183 -3.198 -0.014 25.15
|
|
CO3-2 9.797e-11 8.572e-11 -10.009 -10.067 -0.058 -11.67
|
|
H(0) 5.877e-30
|
|
H2 2.939e-30 2.939e-30 -29.532 -29.532 0.000 28.49
|
|
O(0) 1.518e-14
|
|
O2 7.591e-15 7.592e-15 -14.120 -14.120 0.000 33.36
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 171 atm)
|
|
|
|
CH4(g) -85.74 -88.84 -3.10 CH4
|
|
CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645
|
|
H2(g) -26.36 -29.53 -3.17 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332
|
|
O2(g) -10.92 -14.12 -3.20 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 186.59 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.92e-02 liters/mole
|
|
P * Vm / RT: 0.60432 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.26 1.830e+02 0.624 8.931e+00 9.888e+00 9.569e-01
|
|
H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.116e+00 1.112e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.187 Charge balance
|
|
pe = 9.809 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 523
|
|
Density (g/cm³) = 0.97420
|
|
Volume (L) = 1.07310
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 6.725e-04
|
|
Mass of water (kg) = 9.965e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.116e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 186.59
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.106213e+02
|
|
Total O = 5.753469e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.725e-04 6.508e-04 -3.172 -3.187 -0.014 0.00
|
|
OH- 1.052e-09 1.017e-09 -8.978 -8.993 -0.015 -6.69
|
|
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.580 -88.580 0.000 40.84
|
|
C(4) 1.116e+00
|
|
CO2 9.483e-01 9.485e-01 -0.023 -0.023 0.000 38.38
|
|
(CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75
|
|
HCO3- 6.725e-04 6.501e-04 -3.172 -3.187 -0.015 25.19
|
|
CO3-2 9.987e-11 8.726e-11 -10.001 -10.059 -0.059 -11.46
|
|
H(0) 6.695e-30
|
|
H2 3.347e-30 3.348e-30 -29.475 -29.475 0.000 28.48
|
|
O(0) 1.137e-14
|
|
O2 5.687e-15 5.688e-15 -14.245 -14.245 0.000 33.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 187 atm)
|
|
|
|
CH4(g) -85.47 -88.58 -3.11 CH4
|
|
CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624
|
|
H2(g) -26.30 -29.48 -3.18 H2
|
|
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300
|
|
O2(g) -11.04 -14.25 -3.20 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 203.65 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.04e-02 liters/mole
|
|
P * Vm / RT: 0.60101 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.30 1.996e+02 0.603 9.888e+00 1.085e+01 9.582e-01
|
|
H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.158e+00 1.154e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.176 Charge balance
|
|
pe = 9.705 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 536
|
|
Density (g/cm³) = 0.97525
|
|
Volume (L) = 1.07339
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 6.893e-04
|
|
Mass of water (kg) = 9.960e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.158e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 203.65
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.105729e+02
|
|
Total O = 5.759412e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.893e-04 6.669e-04 -3.162 -3.176 -0.014 0.00
|
|
OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.75
|
|
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.659 -87.659 0.000 40.82
|
|
C(4) 1.158e+00
|
|
CO2 9.796e-01 9.798e-01 -0.009 -0.009 0.000 38.33
|
|
(CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66
|
|
HCO3- 6.893e-04 6.662e-04 -3.162 -3.176 -0.015 25.24
|
|
CO3-2 1.020e-10 8.895e-11 -9.992 -10.051 -0.059 -11.24
|
|
H(0) 1.116e-29
|
|
H2 5.582e-30 5.583e-30 -29.253 -29.253 0.000 28.48
|
|
O(0) 3.967e-15
|
|
O2 1.984e-15 1.984e-15 -14.703 -14.702 0.000 33.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 204 atm)
|
|
|
|
CH4(g) -84.54 -87.66 -3.12 CH4
|
|
CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603
|
|
H2(g) -26.07 -29.25 -3.18 H2
|
|
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271
|
|
O2(g) -11.49 -14.70 -3.21 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 222.60 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.30e-02 liters/mole
|
|
P * Vm / RT: 0.60330 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.181e+02 0.583 1.085e+01 1.180e+01 9.584e-01
|
|
H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.201e+00 1.195e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.165 Charge balance
|
|
pe = 9.737 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 548
|
|
Density (g/cm³) = 0.97639
|
|
Volume (L) = 1.07354
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 7.068e-04
|
|
Mass of water (kg) = 9.956e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.201e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 222.60
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.105220e+02
|
|
Total O = 5.765186e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.068e-04 6.835e-04 -3.151 -3.165 -0.015 0.00
|
|
OH- 1.032e-09 9.968e-10 -8.986 -9.001 -0.015 -6.83
|
|
H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.824 -87.824 0.000 40.80
|
|
C(4) 1.201e+00
|
|
CO2 1.010e+00 1.011e+00 0.005 0.005 0.000 38.28
|
|
(CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56
|
|
HCO3- 7.068e-04 6.828e-04 -3.151 -3.166 -0.015 25.28
|
|
CO3-2 1.043e-10 9.085e-11 -9.982 -10.042 -0.060 -10.99
|
|
H(0) 9.954e-30
|
|
H2 4.977e-30 4.978e-30 -29.303 -29.303 0.000 28.47
|
|
O(0) 4.824e-15
|
|
O2 2.412e-15 2.413e-15 -14.618 -14.618 0.000 33.21
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 223 atm)
|
|
|
|
CH4(g) -84.69 -87.82 -3.13 CH4
|
|
CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583
|
|
H2(g) -26.11 -29.30 -3.19 H2
|
|
H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245
|
|
O2(g) -11.40 -14.62 -3.22 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 244.03 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.67e-02 liters/mole
|
|
P * Vm / RT: 0.61142 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.38 2.389e+02 0.563 1.180e+01 1.276e+01 9.578e-01
|
|
H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.244e+00 1.238e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.154 Charge balance
|
|
pe = 9.846 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 561
|
|
Density (g/cm³) = 0.97763
|
|
Volume (L) = 1.07359
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 7.252e-04
|
|
Mass of water (kg) = 9.951e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.244e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 244.03
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 39
|
|
Total H = 1.104690e+02
|
|
Total O = 5.770981e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.252e-04 7.011e-04 -3.140 -3.154 -0.015 0.00
|
|
OH- 1.025e-09 9.891e-10 -8.989 -9.005 -0.015 -6.91
|
|
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.609 -88.609 0.000 40.78
|
|
C(4) 1.244e+00
|
|
CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23
|
|
(CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46
|
|
HCO3- 7.252e-04 7.004e-04 -3.140 -3.155 -0.015 25.34
|
|
CO3-2 1.069e-10 9.302e-11 -9.971 -10.031 -0.061 -10.71
|
|
H(0) 6.207e-30
|
|
H2 3.103e-30 3.104e-30 -29.508 -29.508 0.000 28.46
|
|
O(0) 1.195e-14
|
|
O2 5.973e-15 5.974e-15 -14.224 -14.224 0.000 33.15
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 244 atm)
|
|
|
|
CH4(g) -85.46 -88.61 -3.14 CH4
|
|
CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563
|
|
H2(g) -26.31 -29.51 -3.20 H2
|
|
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221
|
|
O2(g) -10.99 -14.22 -3.23 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 268.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.13e-02 liters/mole
|
|
P * Vm / RT: 0.62568 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.42 2.628e+02 0.544 1.276e+01 1.372e+01 9.565e-01
|
|
H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.288e+00 1.281e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.143 Charge balance
|
|
pe = 9.726 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 575
|
|
Density (g/cm³) = 0.97902
|
|
Volume (L) = 1.07352
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 7.451e-04
|
|
Mass of water (kg) = 9.946e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.288e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 268.56
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 45
|
|
Total H = 1.104146e+02
|
|
Total O = 5.776956e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.451e-04 7.201e-04 -3.128 -3.143 -0.015 0.00
|
|
OH- 1.019e-09 9.828e-10 -8.992 -9.008 -0.016 -7.00
|
|
H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.553 -87.553 0.000 40.75
|
|
C(4) 1.288e+00
|
|
CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17
|
|
(CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33
|
|
HCO3- 7.451e-04 7.193e-04 -3.128 -3.143 -0.015 25.40
|
|
CO3-2 1.100e-10 9.553e-11 -9.959 -10.020 -0.061 -10.40
|
|
H(0) 1.114e-29
|
|
H2 5.571e-30 5.572e-30 -29.254 -29.254 0.000 28.45
|
|
O(0) 3.550e-15
|
|
O2 1.775e-15 1.775e-15 -14.751 -14.751 0.000 33.08
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 269 atm)
|
|
|
|
CH4(g) -84.39 -87.55 -3.16 CH4
|
|
CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544
|
|
H2(g) -26.05 -29.25 -3.21 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199
|
|
O2(g) -11.51 -14.75 -3.24 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 296.94 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.67e-02 liters/mole
|
|
P * Vm / RT: 0.64648 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.46 2.905e+02 0.525 1.372e+01 1.467e+01 9.547e-01
|
|
H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.334e+00 1.326e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.130 Charge balance
|
|
pe = 9.731 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 591
|
|
Density (g/cm³) = 0.98059
|
|
Volume (L) = 1.07332
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 7.670e-04
|
|
Mass of water (kg) = 9.941e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.334e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 296.94
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 67
|
|
Total H = 1.103592e+02
|
|
Total O = 5.783251e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.670e-04 7.409e-04 -3.115 -3.130 -0.015 0.00
|
|
OH- 1.014e-09 9.781e-10 -8.994 -9.010 -0.016 -7.10
|
|
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.497 -87.497 0.000 40.72
|
|
C(4) 1.334e+00
|
|
CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10
|
|
(CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19
|
|
HCO3- 7.670e-04 7.401e-04 -3.115 -3.131 -0.015 25.46
|
|
CO3-2 1.136e-10 9.848e-11 -9.945 -10.007 -0.062 -10.05
|
|
H(0) 1.123e-29
|
|
H2 5.613e-30 5.614e-30 -29.251 -29.251 0.000 28.44
|
|
O(0) 3.327e-15
|
|
O2 1.663e-15 1.664e-15 -14.779 -14.779 0.000 33.00
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 297 atm)
|
|
|
|
CH4(g) -84.32 -87.50 -3.18 CH4
|
|
CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525
|
|
H2(g) -26.03 -29.25 -3.22 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179
|
|
O2(g) -11.53 -14.78 -3.25 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 329.98 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.26e-02 liters/mole
|
|
P * Vm / RT: 0.67435 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.51 3.227e+02 0.507 1.467e+01 1.563e+01 9.524e-01
|
|
H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.545e-01 2.783e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.383e+00 1.374e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.117 Charge balance
|
|
pe = 1.957 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 607
|
|
Density (g/cm³) = 0.98238
|
|
Volume (L) = 1.07300
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 7.912e-04
|
|
Mass of water (kg) = 9.936e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.383e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 329.98
|
|
Electrical balance (eq) = -1.209e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 80
|
|
Total H = 1.103035e+02
|
|
Total O = 5.789991e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.912e-04 7.640e-04 -3.102 -3.117 -0.015 0.00
|
|
OH- 1.012e-09 9.753e-10 -8.995 -9.011 -0.016 -7.21
|
|
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51
|
|
C(-4) 6.267e-26
|
|
CH4 6.267e-26 6.268e-26 -25.203 -25.203 0.000 40.69
|
|
C(4) 1.383e+00
|
|
CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02
|
|
(CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03
|
|
HCO3- 7.912e-04 7.632e-04 -3.102 -3.117 -0.016 25.54
|
|
CO3-2 1.178e-10 1.020e-10 -9.929 -9.992 -0.063 -9.65
|
|
H(0) 4.089e-14
|
|
H2 2.044e-14 2.045e-14 -13.689 -13.689 0.000 28.43
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.927 -45.927 0.000 32.91
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 330 atm)
|
|
|
|
CH4(g) -22.01 -25.20 -3.19 CH4
|
|
CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507
|
|
H2(g) -10.46 -13.69 -3.23 H2
|
|
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161
|
|
O2(g) -42.66 -45.93 -3.27 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 368.63 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.90e-02 liters/mole
|
|
P * Vm / RT: 0.70992 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.56 3.603e+02 0.491 1.563e+01 1.658e+01 9.497e-01
|
|
H2O(g) 0.92 8.305e+00 0.145 3.545e-01 3.820e-01 2.758e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.434e+00 1.424e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.102 Charge balance
|
|
pe = 2.686 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 626
|
|
Density (g/cm³) = 0.98441
|
|
Volume (L) = 1.07252
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 8.185e-04
|
|
Mass of water (kg) = 9.931e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.434e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 368.63
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 80
|
|
Total H = 1.102484e+02
|
|
Total O = 5.797289e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.185e-04 7.900e-04 -3.087 -3.102 -0.015 0.00
|
|
OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.35
|
|
H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48
|
|
C(-4) 1.180e-31
|
|
CH4 1.180e-31 1.180e-31 -30.928 -30.928 0.000 40.65
|
|
C(4) 1.434e+00
|
|
CO2 1.176e+00 1.177e+00 0.071 0.071 0.000 37.92
|
|
(CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85
|
|
HCO3- 8.185e-04 7.891e-04 -3.087 -3.103 -0.016 25.63
|
|
CO3-2 1.229e-10 1.061e-10 -9.911 -9.974 -0.064 -9.19
|
|
H(0) 1.468e-15
|
|
H2 7.339e-16 7.340e-16 -15.134 -15.134 0.000 28.41
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -43.066 -43.066 0.000 32.81
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 369 atm)
|
|
|
|
CH4(g) -27.71 -30.93 -3.22 CH4
|
|
CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491
|
|
H2(g) -11.89 -15.13 -3.25 H2
|
|
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145
|
|
O2(g) -39.78 -43.07 -3.29 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 414.01 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.58e-02 liters/mole
|
|
P * Vm / RT: 0.75402 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.61 4.046e+02 0.477 1.658e+01 1.752e+01 9.467e-01
|
|
H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.489e+00 1.478e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.087 Charge balance
|
|
pe = 2.182 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 647
|
|
Density (g/cm³) = 0.98675
|
|
Volume (L) = 1.07187
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.494e-04
|
|
Mass of water (kg) = 9.926e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.489e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 414.01
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 89
|
|
Total H = 1.101946e+02
|
|
Total O = 5.805251e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.494e-04 8.194e-04 -3.071 -3.087 -0.016 0.00
|
|
OH- 1.015e-09 9.773e-10 -8.994 -9.010 -0.016 -7.50
|
|
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44
|
|
C(-4) 1.663e-27
|
|
CH4 1.663e-27 1.663e-27 -26.779 -26.779 0.000 40.60
|
|
C(4) 1.489e+00
|
|
CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82
|
|
(CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64
|
|
HCO3- 8.494e-04 8.184e-04 -3.071 -3.087 -0.016 25.73
|
|
CO3-2 1.289e-10 1.111e-10 -9.890 -9.954 -0.065 -8.66
|
|
H(0) 1.544e-14
|
|
H2 7.718e-15 7.719e-15 -14.113 -14.112 0.000 28.40
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.144 -45.144 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 414 atm)
|
|
|
|
CH4(g) -23.54 -26.78 -3.24 CH4
|
|
CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477
|
|
H2(g) -10.85 -14.11 -3.27 H2
|
|
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131
|
|
O2(g) -41.84 -45.14 -3.31 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 467.40 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.29e-02 liters/mole
|
|
P * Vm / RT: 0.80761 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.567e+02 0.465 1.752e+01 1.847e+01 9.435e-01
|
|
H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.546e+00 1.534e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.069 Charge balance
|
|
pe = 1.967 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 670
|
|
Density (g/cm³) = 0.98942
|
|
Volume (L) = 1.07101
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 8.846e-04
|
|
Mass of water (kg) = 9.922e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.546e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 467.40
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 98
|
|
Total H = 1.101431e+02
|
|
Total O = 5.813977e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.846e-04 8.529e-04 -3.053 -3.069 -0.016 0.00
|
|
OH- 1.022e-09 9.834e-10 -8.991 -9.007 -0.017 -7.67
|
|
H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40
|
|
C(-4) 1.161e-25
|
|
CH4 1.161e-25 1.162e-25 -24.935 -24.935 0.000 40.55
|
|
C(4) 1.546e+00
|
|
CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70
|
|
(CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40
|
|
HCO3- 8.846e-04 8.518e-04 -3.053 -3.070 -0.016 25.85
|
|
CO3-2 1.362e-10 1.171e-10 -9.866 -9.932 -0.066 -8.06
|
|
H(0) 4.285e-14
|
|
H2 2.143e-14 2.143e-14 -13.669 -13.669 0.000 28.38
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.071 -46.071 0.000 32.56
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 467 atm)
|
|
|
|
CH4(g) -21.66 -24.93 -3.27 CH4
|
|
CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.7 atm, phi 0.465
|
|
H2(g) -10.38 -13.67 -3.29 H2
|
|
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119
|
|
O2(g) -42.74 -46.07 -3.33 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 22.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 530.36 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.03e-02 liters/mole
|
|
P * Vm / RT: 0.87192 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.71 5.181e+02 0.456 1.847e+01 1.941e+01 9.401e-01
|
|
H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.607e+00 1.594e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.050 Charge balance
|
|
pe = 2.038 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 697
|
|
Density (g/cm³) = 0.99250
|
|
Volume (L) = 1.06991
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 9.252e-04
|
|
Mass of water (kg) = 9.917e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.607e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 530.36
|
|
Electrical balance (eq) = -1.208e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 49
|
|
Total H = 1.100951e+02
|
|
Total O = 5.823559e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.252e-04 8.915e-04 -3.034 -3.050 -0.016 0.00
|
|
OH- 1.034e-09 9.942e-10 -8.986 -9.003 -0.017 -7.86
|
|
H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35
|
|
C(-4) 4.237e-26
|
|
CH4 4.237e-26 4.238e-26 -25.373 -25.373 0.000 40.49
|
|
C(4) 1.607e+00
|
|
CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56
|
|
(CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12
|
|
HCO3- 9.252e-04 8.903e-04 -3.034 -3.050 -0.017 25.98
|
|
CO3-2 1.450e-10 1.243e-10 -9.839 -9.905 -0.067 -7.37
|
|
H(0) 3.180e-14
|
|
H2 1.590e-14 1.590e-14 -13.799 -13.799 0.000 28.35
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.859 -45.859 0.000 32.41
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 530 atm)
|
|
|
|
CH4(g) -22.06 -25.37 -3.31 CH4
|
|
CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456
|
|
H2(g) -10.48 -13.80 -3.31 H2
|
|
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108
|
|
O2(g) -42.50 -45.86 -3.36 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 23.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 604.72 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.80e-02 liters/mole
|
|
P * Vm / RT: 0.94842 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.77 5.908e+02 0.452 1.941e+01 2.034e+01 9.365e-01
|
|
H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.672e+00 1.658e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.029 Charge balance
|
|
pe = 1.947 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 728
|
|
Density (g/cm³) = 0.99605
|
|
Volume (L) = 1.06852
|
|
Activity of water = 0.974
|
|
Ionic strength (mol/kgw) = 9.721e-04
|
|
Mass of water (kg) = 9.913e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.672e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 604.72
|
|
Electrical balance (eq) = -1.207e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.100517e+02
|
|
Total O = 5.834087e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.721e-04 9.361e-04 -3.012 -3.029 -0.016 0.00
|
|
OH- 1.052e-09 1.011e-09 -8.978 -8.995 -0.017 -8.07
|
|
H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29
|
|
C(-4) 3.145e-25
|
|
CH4 3.145e-25 3.146e-25 -24.502 -24.502 0.000 40.42
|
|
C(4) 1.672e+00
|
|
CO2 1.338e+00 1.339e+00 0.127 0.127 0.000 37.41
|
|
(CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81
|
|
HCO3- 9.721e-04 9.348e-04 -3.012 -3.029 -0.017 26.13
|
|
CO3-2 1.557e-10 1.331e-10 -9.808 -9.876 -0.068 -6.59
|
|
H(0) 4.977e-14
|
|
H2 2.488e-14 2.489e-14 -13.604 -13.604 0.000 28.33
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.303 -46.303 0.000 32.23
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 605 atm)
|
|
|
|
CH4(g) -21.15 -24.50 -3.35 CH4
|
|
CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452
|
|
H2(g) -10.26 -13.60 -3.34 H2
|
|
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099
|
|
O2(g) -42.91 -46.30 -3.39 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 24.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 692.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.59e-02 liters/mole
|
|
P * Vm / RT: 1.03895 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.83 6.768e+02 0.452 2.034e+01 2.128e+01 9.329e-01
|
|
H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.740e+00 1.725e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.005 Charge balance
|
|
pe = 1.883 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 762
|
|
Density (g/cm³) = 1.00012
|
|
Volume (L) = 1.06678
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 1.027e-03
|
|
Mass of water (kg) = 9.910e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.740e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 692.71
|
|
Electrical balance (eq) = -1.207e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.100142e+02
|
|
Total O = 5.845641e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.027e-03 9.881e-04 -2.988 -3.005 -0.017 0.00
|
|
OH- 1.080e-09 1.037e-09 -8.967 -8.984 -0.018 -8.32
|
|
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23
|
|
C(-4) 1.478e-24
|
|
CH4 1.478e-24 1.478e-24 -23.830 -23.830 0.000 40.34
|
|
C(4) 1.740e+00
|
|
CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23
|
|
(CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46
|
|
HCO3- 1.027e-03 9.866e-04 -2.988 -3.006 -0.017 26.30
|
|
CO3-2 1.689e-10 1.439e-10 -9.772 -9.842 -0.069 -5.71
|
|
H(0) 6.891e-14
|
|
H2 3.445e-14 3.446e-14 -13.463 -13.463 0.000 28.30
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.651 -46.651 0.000 32.04
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 693 atm)
|
|
|
|
CH4(g) -20.43 -23.83 -3.40 CH4
|
|
CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452
|
|
H2(g) -10.08 -13.46 -3.38 H2
|
|
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091
|
|
O2(g) -43.22 -46.65 -3.43 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 25.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 797.07 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.40e-02 liters/mole
|
|
P * Vm / RT: 1.14578 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.89 7.790e+02 0.459 2.128e+01 2.220e+01 9.292e-01
|
|
H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.812e+00 1.795e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.979 Charge balance
|
|
pe = 1.818 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 803
|
|
Density (g/cm³) = 1.00480
|
|
Volume (L) = 1.06465
|
|
Activity of water = 0.972
|
|
Ionic strength (mol/kgw) = 1.091e-03
|
|
Mass of water (kg) = 9.907e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.812e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 797.07
|
|
Electrical balance (eq) = -1.207e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.099840e+02
|
|
Total O = 5.858298e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.091e-03 1.049e-03 -2.962 -2.979 -0.017 0.00
|
|
OH- 1.119e-09 1.073e-09 -8.951 -8.969 -0.018 -8.59
|
|
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15
|
|
C(-4) 7.099e-24
|
|
CH4 7.099e-24 7.101e-24 -23.149 -23.149 0.000 40.25
|
|
C(4) 1.812e+00
|
|
CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03
|
|
(CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06
|
|
HCO3- 1.091e-03 1.048e-03 -2.962 -2.980 -0.018 26.49
|
|
CO3-2 1.852e-10 1.572e-10 -9.732 -9.803 -0.071 -4.72
|
|
H(0) 9.501e-14
|
|
H2 4.751e-14 4.752e-14 -13.323 -13.323 0.000 28.27
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -47.007 -47.006 0.000 31.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 797 atm)
|
|
|
|
CH4(g) -19.69 -23.15 -3.46 CH4
|
|
CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459
|
|
H2(g) -9.90 -13.32 -3.42 H2
|
|
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085
|
|
O2(g) -43.53 -47.01 -3.47 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 26.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 921.17 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.23e-02 liters/mole
|
|
P * Vm / RT: 1.27175 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.95 9.007e+02 0.474 2.220e+01 2.313e+01 9.255e-01
|
|
H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.888e+00 1.870e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.950 Charge balance
|
|
pe = 1.804 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 850
|
|
Density (g/cm³) = 1.01017
|
|
Volume (L) = 1.06204
|
|
Activity of water = 0.971
|
|
Ionic strength (mol/kgw) = 1.168e-03
|
|
Mass of water (kg) = 9.905e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.888e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 921.17
|
|
Electrical balance (eq) = -1.206e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 38
|
|
Total H = 1.099625e+02
|
|
Total O = 5.872118e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.168e-03 1.121e-03 -2.933 -2.950 -0.018 0.00
|
|
OH- 1.174e-09 1.125e-09 -8.930 -8.949 -0.019 -8.89
|
|
H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07
|
|
C(-4) 1.390e-23
|
|
CH4 1.390e-23 1.391e-23 -22.857 -22.857 0.000 40.15
|
|
C(4) 1.888e+00
|
|
CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81
|
|
(CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62
|
|
HCO3- 1.168e-03 1.120e-03 -2.933 -2.951 -0.018 26.70
|
|
CO3-2 2.054e-10 1.737e-10 -9.687 -9.760 -0.073 -3.62
|
|
H(0) 1.035e-13
|
|
H2 5.173e-14 5.174e-14 -13.286 -13.286 0.000 28.24
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -47.171 -47.171 0.000 31.59
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 921 atm)
|
|
|
|
CH4(g) -19.33 -22.86 -3.53 CH4
|
|
CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474
|
|
H2(g) -9.82 -13.29 -3.47 H2
|
|
H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081
|
|
O2(g) -43.64 -47.17 -3.53 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 27.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1069.25 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.07e-02 liters/mole
|
|
P * Vm / RT: 1.42049 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.02 1.046e+03 0.500 2.313e+01 2.405e+01 9.220e-01
|
|
H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.632e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.967e+00 1.948e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.918 Charge balance
|
|
pe = 1.838 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 905
|
|
Density (g/cm³) = 1.01630
|
|
Volume (L) = 1.05891
|
|
Activity of water = 0.970
|
|
Ionic strength (mol/kgw) = 1.259e-03
|
|
Mass of water (kg) = 9.904e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.967e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 1069.25
|
|
Electrical balance (eq) = -1.206e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.099512e+02
|
|
Total O = 5.887150e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 0.00
|
|
OH- 1.252e-09 1.198e-09 -8.903 -8.922 -0.019 -9.21
|
|
H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97
|
|
C(-4) 1.154e-23
|
|
CH4 1.154e-23 1.154e-23 -22.938 -22.938 0.000 40.04
|
|
C(4) 1.967e+00
|
|
CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56
|
|
(CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13
|
|
HCO3- 1.259e-03 1.206e-03 -2.900 -2.919 -0.019 26.93
|
|
CO3-2 2.308e-10 1.943e-10 -9.637 -9.712 -0.075 -2.39
|
|
H(0) 8.961e-14
|
|
H2 4.481e-14 4.482e-14 -13.349 -13.349 0.000 28.20
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -47.155 -47.154 0.000 31.32
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 1069 atm)
|
|
|
|
CH4(g) -19.33 -22.94 -3.61 CH4
|
|
CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500
|
|
H2(g) -9.82 -13.35 -3.53 H2
|
|
H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078
|
|
O2(g) -43.57 -47.15 -3.59 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
Reaction step 28.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1246.77 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.92e-02 liters/mole
|
|
P * Vm / RT: 1.59665 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01
|
|
H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.400e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.049e+00 2.029e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.882 Charge balance
|
|
pe = 1.944 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 970
|
|
Density (g/cm³) = 1.02323
|
|
Volume (L) = 1.05523
|
|
Activity of water = 0.969
|
|
Ionic strength (mol/kgw) = 1.370e-03
|
|
Mass of water (kg) = 9.904e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 2.049e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 1246.77
|
|
Electrical balance (eq) = -1.207e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.099517e+02
|
|
Total O = 5.903410e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.370e-03 1.313e-03 -2.863 -2.882 -0.018 0.00
|
|
OH- 1.362e-09 1.302e-09 -8.866 -8.885 -0.020 -9.57
|
|
H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86
|
|
C(-4) 2.645e-24
|
|
CH4 2.645e-24 2.646e-24 -23.578 -23.577 0.000 39.91
|
|
C(4) 2.049e+00
|
|
CO2 1.582e+00 1.583e+00 0.199 0.199 0.000 36.29
|
|
(CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59
|
|
HCO3- 1.370e-03 1.310e-03 -2.863 -2.883 -0.019 27.20
|
|
CO3-2 2.631e-10 2.202e-10 -9.580 -9.657 -0.077 -1.04
|
|
H(0) 5.530e-14
|
|
H2 2.765e-14 2.766e-14 -13.558 -13.558 0.000 28.16
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.864 -46.864 0.000 31.03
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 1247 atm)
|
|
|
|
CH4(g) -19.87 -23.58 -3.71 CH4
|
|
CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541
|
|
H2(g) -9.96 -13.56 -3.60 H2
|
|
H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076
|
|
O2(g) -43.20 -46.86 -3.66 O2
|
|
|
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
|
For ideal gases, phi = 1.
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 5.
|
|
------------------------------------
|
|
|
|
-----------------------------
|
|
End of Run after 0.1 Seconds.
|
|
-----------------------------
|
|
|