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10948 lines
450 KiB
Plaintext
10948 lines
450 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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MEAN_GAMMAS
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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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Viscosity (mPa s) = 0.89002
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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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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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Viscosity (mPa s) = 0.89004
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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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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) = 165
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Density (g/cm³) = 1.00156
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Volume (L) = 1.01670
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Viscosity (mPa s) = 0.89006
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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 = 5.633688e+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 -120.321 -120.321 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 24.61
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CO3-2 5.227e-11 4.754e-11 -10.282 -10.323 -0.041 -3.86
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H(0) 1.160e-39
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H2 5.798e-40 5.798e-40 -39.237 -39.237 0.000 28.60
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O(0) 2.383e-14
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O2 1.191e-14 1.192e-14 -13.924 -13.924 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) -11.02 -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 1.249e+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 7.506e-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 = 14.793 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 25°C) = 218
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Density (g/cm³) = 1.00523
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Volume (L) = 1.02762
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Viscosity (mPa s) = 0.88995
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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) = 7.506e-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 = 5.700527e+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 -120.022 -120.022 0.000 35.49
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C(4) 7.506e-01
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CO2 7.304e-01 7.304e-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 24.66
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CO3-2 5.380e-11 4.823e-11 -10.269 -10.317 -0.047 -3.73
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H(0) 1.177e-39
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H2 5.884e-40 5.885e-40 -39.230 -39.230 0.000 28.59
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O(0) 2.227e-14
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O2 1.114e-14 1.114e-14 -13.953 -13.953 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) -117.20 -120.02 -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) -36.12 -39.23 -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) -11.05 -13.95 -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 3.726e+01 0.803 1.249e+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 5.569e-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 = 14.865 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 25°C) = 248
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Density (g/cm³) = 1.00802
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Volume (L) = 1.03574
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Viscosity (mPa s) = 0.88983
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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) = 1.216e-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) = -1.216e-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 = 5.750746e+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 -119.972 -119.972 0.000 35.51
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C(4) 1.002e+00
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CO2 9.669e-01 9.670e-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 24.70
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CO3-2 5.494e-11 4.887e-11 -10.260 -10.311 -0.051 -3.61
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H(0) 1.117e-39
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H2 5.584e-40 5.585e-40 -39.253 -39.253 0.000 28.59
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O(0) 2.393e-14
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O2 1.197e-14 1.197e-14 -13.922 -13.922 0.000 30.35
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------------------------------Saturation indices-------------------------------
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|
|
Phase SI** log IAP log K(298 K, 37 atm)
|
|
|
|
CH4(g) -117.15 -119.97 -2.82 CH4
|
|
CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803
|
|
H2(g) -36.13 -39.25 -3.12 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666
|
|
O2(g) -11.01 -13.92 -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: 0.68101 (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 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.177e+00 1.177e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.142 Charge balance
|
|
pe = 14.877 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 267
|
|
Density (g/cm³) = 1.01002
|
|
Volume (L) = 1.04130
|
|
Viscosity (mPa s) = 0.88973
|
|
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 = 5.785627e+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 -119.727 -119.727 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 24.73
|
|
CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.52
|
|
H(0) 1.226e-39
|
|
H2 6.128e-40 6.130e-40 -39.213 -39.213 0.000 28.58
|
|
O(0) 1.936e-14
|
|
O2 9.678e-15 9.679e-15 -14.014 -14.014 0.000 30.33
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 47 atm)
|
|
|
|
CH4(g) -116.90 -119.73 -2.83 CH4
|
|
CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753
|
|
H2(g) -36.09 -39.21 -3.12 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580
|
|
O2(g) -11.10 -14.01 -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: 0.60260 (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 9.775e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.288e+00 1.288e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.122 Charge balance
|
|
pe = 14.890 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 278
|
|
Density (g/cm³) = 1.01134
|
|
Volume (L) = 1.04476
|
|
Viscosity (mPa s) = 0.88965
|
|
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 = 5.807783e+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 -119.630 -119.630 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 24.76
|
|
CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.44
|
|
H(0) 1.260e-39
|
|
H2 6.298e-40 6.299e-40 -39.201 -39.201 0.000 28.58
|
|
O(0) 1.797e-14
|
|
O2 8.983e-15 8.984e-15 -14.047 -14.047 0.000 30.32
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 55 atm)
|
|
|
|
CH4(g) -116.79 -119.63 -2.84 CH4
|
|
CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713
|
|
H2(g) -36.07 -39.20 -3.13 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507
|
|
O2(g) -11.13 -14.05 -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 = 14.943 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 284
|
|
Density (g/cm³) = 1.01215
|
|
Volume (L) = 1.04668
|
|
Viscosity (mPa s) = 0.88959
|
|
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 = 5.820425e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.989e-04 7.748e-04 -3.098 -3.111 -0.013 0.00
|
|
OH- 1.390e-11 1.347e-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 -119.948 -119.948 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 24.77
|
|
CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.39
|
|
H(0) 1.032e-39
|
|
H2 5.158e-40 5.159e-40 -39.288 -39.287 0.000 28.58
|
|
O(0) 2.643e-14
|
|
O2 1.321e-14 1.322e-14 -13.879 -13.879 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 60 atm)
|
|
|
|
CH4(g) -117.11 -119.95 -2.84 CH4
|
|
CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685
|
|
H2(g) -36.16 -39.29 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448
|
|
O2(g) -10.95 -13.88 -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: 0.46202 (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 7.089e-03 1.561e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.384e+00 1.383e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.105 Charge balance
|
|
pe = 14.977 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 287
|
|
Density (g/cm³) = 1.01257
|
|
Volume (L) = 1.04759
|
|
Viscosity (mPa s) = 0.88955
|
|
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) = 1.384e+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 = 5.826587e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.092e-04 7.847e-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 -120.171 -120.171 0.000 35.54
|
|
C(4) 1.384e+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 7.839e-04 -3.092 -3.106 -0.014 24.78
|
|
CO3-2 5.716e-11 5.035e-11 -10.243 -10.298 -0.055 -3.36
|
|
H(0) 8.998e-40
|
|
H2 4.499e-40 4.500e-40 -39.347 -39.347 0.000 28.58
|
|
O(0) 3.445e-14
|
|
O2 1.723e-14 1.723e-14 -13.764 -13.764 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 64 atm)
|
|
|
|
CH4(g) -117.33 -120.17 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667
|
|
H2(g) -36.21 -39.35 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401
|
|
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 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: 0.40194 (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 7.089e-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 = 14.980 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 289
|
|
Density (g/cm³) = 1.01273
|
|
Volume (L) = 1.04788
|
|
Viscosity (mPa s) = 0.88954
|
|
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 = 5.828699e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.131e-04 7.884e-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 -120.173 -120.173 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 7.876e-04 -3.090 -3.104 -0.014 24.79
|
|
CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35
|
|
H(0) 8.956e-40
|
|
H2 4.478e-40 4.479e-40 -39.349 -39.349 0.000 28.58
|
|
O(0) 3.466e-14
|
|
O2 1.733e-14 1.733e-14 -13.761 -13.761 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) -36.22 -39.35 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364
|
|
O2(g) -10.83 -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 = 14.928 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 289
|
|
Density (g/cm³) = 1.01275
|
|
Volume (L) = 1.04787
|
|
Viscosity (mPa s) = 0.88954
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.134e-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 = 5.828669e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.134e-04 7.888e-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 -119.759 -119.759 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- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.79
|
|
CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34
|
|
H(0) 1.136e-39
|
|
H2 5.681e-40 5.682e-40 -39.246 -39.245 0.000 28.58
|
|
O(0) 2.152e-14
|
|
O2 1.076e-14 1.076e-14 -13.968 -13.968 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -116.92 -119.76 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -36.11 -39.25 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334
|
|
O2(g) -11.04 -13.97 -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 1.389e-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 = 14.901 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 289
|
|
Density (g/cm³) = 1.01275
|
|
Volume (L) = 1.04780
|
|
Viscosity (mPa s) = 0.88954
|
|
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 = 5.828280e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.133e-04 7.886e-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 -119.538 -119.538 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 7.878e-04 -3.090 -3.104 -0.014 24.79
|
|
CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34
|
|
H(0) 1.291e-39
|
|
H2 6.453e-40 6.454e-40 -39.190 -39.190 0.000 28.58
|
|
O(0) 1.668e-14
|
|
O2 8.341e-15 8.343e-15 -14.079 -14.079 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -116.70 -119.54 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -36.06 -39.19 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306
|
|
O2(g) -11.15 -14.08 -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 1.389e-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 = 14.638 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 289
|
|
Density (g/cm³) = 1.01273
|
|
Volume (L) = 1.04770
|
|
Viscosity (mPa s) = 0.88954
|
|
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 = 47
|
|
Total H = 1.109786e+02
|
|
Total O = 5.827687e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.129e-04 7.882e-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 -117.437 -117.437 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 24.79
|
|
CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34
|
|
H(0) 4.327e-39
|
|
H2 2.163e-39 2.164e-39 -38.665 -38.665 0.000 28.58
|
|
O(0) 1.484e-15
|
|
O2 7.422e-16 7.423e-16 -15.129 -15.129 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -114.59 -117.44 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657
|
|
H2(g) -35.53 -38.66 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281
|
|
O2(g) -12.20 -15.13 -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 = 2.312 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 288
|
|
Density (g/cm³) = 1.01271
|
|
Volume (L) = 1.04756
|
|
Viscosity (mPa s) = 0.88954
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.123e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 1.217e-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 = 58
|
|
Total H = 1.109717e+02
|
|
Total O = 5.826914e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.123e-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) 1.454e-19
|
|
CH4 1.454e-19 1.455e-19 -18.837 -18.837 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- 8.123e-04 7.869e-04 -3.090 -3.104 -0.014 24.79
|
|
CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34
|
|
H(0) 1.933e-14
|
|
H2 9.667e-15 9.669e-15 -14.015 -14.015 0.000 28.58
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -64.430 -64.430 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -15.99 -18.84 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656
|
|
H2(g) -10.88 -14.01 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258
|
|
O2(g) -61.50 -64.43 -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 = 14.806 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 288
|
|
Density (g/cm³) = 1.01269
|
|
Volume (L) = 1.04741
|
|
Viscosity (mPa s) = 0.88954
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.116e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.217e-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 = 60
|
|
Total H = 1.109639e+02
|
|
Total O = 5.826024e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.116e-04 7.870e-04 -3.091 -3.104 -0.013 0.00
|
|
OH- 1.374e-11 1.331e-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 -118.793 -118.793 0.000 35.54
|
|
C(4) 1.390e+00
|
|
CO2 1.325e+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- 8.116e-04 7.863e-04 -3.091 -3.104 -0.014 24.79
|
|
CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34
|
|
H(0) 1.984e-39
|
|
H2 9.922e-40 9.923e-40 -39.003 -39.003 0.000 28.58
|
|
O(0) 7.060e-15
|
|
O2 3.530e-15 3.531e-15 -14.452 -14.452 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -115.95 -118.79 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655
|
|
H2(g) -35.87 -39.00 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237
|
|
O2(g) -11.53 -14.45 -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 = 14.718 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 288
|
|
Density (g/cm³) = 1.01267
|
|
Volume (L) = 1.04724
|
|
Viscosity (mPa s) = 0.88954
|
|
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 = 5.825096e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.110e-04 7.864e-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 -118.092 -118.092 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 7.856e-04 -3.091 -3.105 -0.014 24.79
|
|
CO3-2 5.726e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34
|
|
H(0) 2.972e-39
|
|
H2 1.486e-39 1.486e-39 -38.828 -38.828 0.000 28.58
|
|
O(0) 3.147e-15
|
|
O2 1.573e-15 1.574e-15 -14.803 -14.803 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -115.25 -118.09 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655
|
|
H2(g) -35.69 -38.83 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218
|
|
O2(g) -11.88 -14.80 -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: 0.19494 (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 = 14.909 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 288
|
|
Density (g/cm³) = 1.01265
|
|
Volume (L) = 1.04709
|
|
Viscosity (mPa s) = 0.88954
|
|
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 = 5.824211e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.105e-04 7.859e-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 -119.621 -119.621 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 24.79
|
|
CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35
|
|
H(0) 1.233e-39
|
|
H2 6.164e-40 6.165e-40 -39.210 -39.210 0.000 28.58
|
|
O(0) 1.829e-14
|
|
O2 9.147e-15 9.149e-15 -14.039 -14.039 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -116.78 -119.62 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654
|
|
H2(g) -36.08 -39.21 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200
|
|
O2(g) -11.11 -14.04 -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: 0.18149 (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 = 14.952 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 288
|
|
Density (g/cm³) = 1.01265
|
|
Volume (L) = 1.04696
|
|
Viscosity (mPa s) = 0.88954
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.102e-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 = 5.823451e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.102e-04 7.857e-04 -3.091 -3.105 -0.013 0.00
|
|
OH- 1.377e-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 -119.965 -119.965 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- 8.102e-04 7.849e-04 -3.091 -3.105 -0.014 24.79
|
|
CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35
|
|
H(0) 1.012e-39
|
|
H2 5.058e-40 5.059e-40 -39.296 -39.296 0.000 28.58
|
|
O(0) 2.717e-14
|
|
O2 1.359e-14 1.359e-14 -13.867 -13.867 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.12 -119.96 -2.84 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654
|
|
H2(g) -36.16 -39.30 -3.13 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185
|
|
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 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 1.394e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.102 Charge balance
|
|
pe = 14.961 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 290
|
|
Density (g/cm³) = 1.01297
|
|
Volume (L) = 1.04694
|
|
Viscosity (mPa s) = 0.88947
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.154e-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 = 5.824824e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.154e-04 7.907e-04 -3.089 -3.102 -0.013 0.00
|
|
OH- 1.374e-11 1.331e-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 -120.015 -120.014 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- 8.154e-04 7.899e-04 -3.089 -3.102 -0.014 24.81
|
|
CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.30
|
|
H(0) 9.773e-40
|
|
H2 4.886e-40 4.887e-40 -39.311 -39.311 0.000 28.57
|
|
O(0) 2.878e-14
|
|
O2 1.439e-14 1.439e-14 -13.842 -13.842 0.000 30.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 70 atm)
|
|
|
|
CH4(g) -117.17 -120.01 -2.85 CH4
|
|
CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613
|
|
H2(g) -36.17 -39.31 -3.14 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159
|
|
O2(g) -10.91 -13.84 -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: 80.18 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 1.410e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.097 Charge balance
|
|
pe = 14.914 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 293
|
|
Density (g/cm³) = 1.01354
|
|
Volume (L) = 1.04694
|
|
Viscosity (mPa s) = 0.88936
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.244e-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) = 80.18
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 44
|
|
Total H = 1.109101e+02
|
|
Total O = 5.827411e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.244e-04 7.993e-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 -119.602 -119.602 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- 8.244e-04 7.985e-04 -3.084 -3.098 -0.014 24.84
|
|
CO3-2 5.830e-11 5.130e-11 -10.234 -10.290 -0.056 -3.21
|
|
H(0) 1.226e-39
|
|
H2 6.131e-40 6.132e-40 -39.212 -39.212 0.000 28.57
|
|
O(0) 1.790e-14
|
|
O2 8.949e-15 8.951e-15 -14.048 -14.048 0.000 30.29
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 80 atm)
|
|
|
|
CH4(g) -116.75 -119.60 -2.85 CH4
|
|
CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552
|
|
H2(g) -36.07 -39.21 -3.14 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132
|
|
O2(g) -11.11 -14.05 -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 = 14.977 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 297
|
|
Density (g/cm³) = 1.01434
|
|
Volume (L) = 1.04689
|
|
Viscosity (mPa s) = 0.88921
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 8.368e-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 = 49
|
|
Total H = 1.108973e+02
|
|
Total O = 5.830896e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.368e-04 8.111e-04 -3.077 -3.091 -0.014 0.00
|
|
OH- 1.368e-11 1.324e-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 -120.056 -120.056 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- 8.368e-04 8.103e-04 -3.077 -3.091 -0.014 24.89
|
|
CO3-2 5.929e-11 5.213e-11 -10.227 -10.283 -0.056 -3.08
|
|
H(0) 9.303e-40
|
|
H2 4.651e-40 4.652e-40 -39.332 -39.332 0.000 28.56
|
|
O(0) 3.016e-14
|
|
O2 1.508e-14 1.508e-14 -13.822 -13.821 0.000 30.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 94 atm)
|
|
|
|
CH4(g) -117.20 -120.06 -2.86 CH4
|
|
CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485
|
|
H2(g) -36.18 -39.33 -3.15 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107
|
|
O2(g) -10.88 -13.82 -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 1.456e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.083 Charge balance
|
|
pe = 14.941 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 303
|
|
Density (g/cm³) = 1.01543
|
|
Volume (L) = 1.04675
|
|
Viscosity (mPa s) = 0.88900
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 8.532e-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 = 61
|
|
Total H = 1.108839e+02
|
|
Total O = 5.835300e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.532e-04 8.268e-04 -3.069 -3.083 -0.014 0.00
|
|
OH- 1.365e-11 1.321e-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 -119.713 -119.713 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- 8.532e-04 8.259e-04 -3.069 -3.083 -0.014 24.95
|
|
CO3-2 6.067e-11 5.329e-11 -10.217 -10.273 -0.056 -2.90
|
|
H(0) 1.111e-39
|
|
H2 5.555e-40 5.556e-40 -39.255 -39.255 0.000 28.55
|
|
O(0) 2.028e-14
|
|
O2 1.014e-14 1.014e-14 -13.994 -13.994 0.000 30.24
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 114 atm)
|
|
|
|
CH4(g) -116.84 -119.71 -2.87 CH4
|
|
CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420
|
|
H2(g) -36.10 -39.26 -3.16 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085
|
|
O2(g) -11.04 -13.99 -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: 0.29360 (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 1.488e+00 1.486e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.072 Charge balance
|
|
pe = 14.978 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 311
|
|
Density (g/cm³) = 1.01684
|
|
Volume (L) = 1.04648
|
|
Viscosity (mPa s) = 0.88875
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 8.742e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.488e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 140.69
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 74
|
|
Total H = 1.108703e+02
|
|
Total O = 5.840641e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.742e-04 8.470e-04 -3.058 -3.072 -0.014 0.00
|
|
OH- 1.363e-11 1.318e-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 -119.928 -119.928 0.000 35.64
|
|
C(4) 1.488e+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- 8.742e-04 8.461e-04 -3.058 -3.073 -0.014 25.03
|
|
CO3-2 6.256e-11 5.487e-11 -10.204 -10.261 -0.057 -2.66
|
|
H(0) 9.564e-40
|
|
H2 4.782e-40 4.783e-40 -39.320 -39.320 0.000 28.54
|
|
O(0) 2.585e-14
|
|
O2 1.292e-14 1.293e-14 -13.889 -13.889 0.000 30.20
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 141 atm)
|
|
|
|
CH4(g) -117.04 -119.93 -2.89 CH4
|
|
CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361
|
|
H2(g) -36.15 -39.32 -3.17 H2
|
|
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066
|
|
O2(g) -10.92 -13.89 -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: 175.50 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.86e-02 liters/mole
|
|
P * Vm / RT: 0.34894 (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 1.521e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.059 Charge balance
|
|
pe = 15.552 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 320
|
|
Density (g/cm³) = 1.01866
|
|
Volume (L) = 1.04600
|
|
Viscosity (mPa s) = 0.88844
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 9.010e-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) = 175.50
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 48 (149 overall)
|
|
Total H = 1.108565e+02
|
|
Total O = 5.846928e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.010e-04 8.725e-04 -3.045 -3.059 -0.014 0.00
|
|
OH- 1.363e-11 1.317e-11 -10.866 -10.880 -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 -124.435 -124.435 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- 9.010e-04 8.715e-04 -3.045 -3.060 -0.014 25.14
|
|
CO3-2 6.509e-11 5.700e-11 -10.186 -10.244 -0.058 -2.36
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.461 -40.461 0.000 28.53
|
|
O(0) 4.595e-12
|
|
O2 2.298e-12 2.298e-12 -11.639 -11.639 0.000 30.15
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 176 atm)
|
|
|
|
CH4(g) -121.52 -124.43 -2.91 CH4
|
|
CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310
|
|
H2(g) -37.27 -40.46 -3.19 H2
|
|
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052
|
|
O2(g) -8.65 -11.64 -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: 220.47 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.65e-02 liters/mole
|
|
P * Vm / RT: 0.41865 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.196e+02 0.270 2.048e+01 2.144e+01 9.605e-01
|
|
H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.562e+00 1.560e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.044 Charge balance
|
|
pe = 16.115 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 333
|
|
Density (g/cm³) = 1.02093
|
|
Volume (L) = 1.04525
|
|
Viscosity (mPa s) = 0.88812
|
|
Activity of water = 0.974
|
|
Ionic strength (mol/kgw) = 9.345e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.562e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 220.47
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 38 (139 overall)
|
|
Total H = 1.108430e+02
|
|
Total O = 5.854160e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.345e-04 9.045e-04 -3.029 -3.044 -0.014 0.00
|
|
OH- 1.365e-11 1.319e-11 -10.865 -10.880 -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 -128.831 -128.831 0.000 35.73
|
|
C(4) 1.562e+00
|
|
CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33
|
|
(CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66
|
|
HCO3- 9.345e-04 9.035e-04 -3.029 -3.044 -0.015 25.28
|
|
CO3-2 6.845e-11 5.982e-11 -10.165 -10.223 -0.059 -1.98
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.579 -41.578 0.000 28.51
|
|
O(0) 7.163e-10
|
|
O2 3.582e-10 3.582e-10 -9.446 -9.446 0.000 30.09
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 220 atm)
|
|
|
|
CH4(g) -125.89 -128.83 -2.94 CH4
|
|
CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270
|
|
H2(g) -38.37 -41.58 -3.21 H2
|
|
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041
|
|
O2(g) -6.44 -9.45 -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: 277.89 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.45e-02 liters/mole
|
|
P * Vm / RT: 0.50510 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.768e+02 0.238 2.144e+01 2.240e+01 9.560e-01
|
|
H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.607e+00 1.604e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.025 Charge balance
|
|
pe = 16.133 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 349
|
|
Density (g/cm³) = 1.02376
|
|
Volume (L) = 1.04415
|
|
Viscosity (mPa s) = 0.88780
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 9.763e-04
|
|
Mass of water (kg) = 9.983e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.607e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 277.89
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.108300e+02
|
|
Total O = 5.862318e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.763e-04 9.444e-04 -3.010 -3.025 -0.014 0.00
|
|
OH- 1.370e-11 1.323e-11 -10.863 -10.878 -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 -128.847 -128.846 0.000 35.80
|
|
C(4) 1.607e+00
|
|
CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30
|
|
(CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61
|
|
HCO3- 9.763e-04 9.433e-04 -3.010 -3.025 -0.015 25.45
|
|
CO3-2 7.290e-11 6.355e-11 -10.137 -10.197 -0.060 -1.51
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.605 -41.605 0.000 28.48
|
|
O(0) 7.164e-10
|
|
O2 3.582e-10 3.583e-10 -9.446 -9.446 0.000 30.02
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 278 atm)
|
|
|
|
CH4(g) -125.87 -128.85 -2.98 CH4
|
|
CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238
|
|
H2(g) -38.36 -41.60 -3.24 H2
|
|
H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033
|
|
O2(g) -6.41 -9.45 -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: 350.70 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.27e-02 liters/mole
|
|
P * Vm / RT: 0.61139 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.54 3.492e+02 0.215 2.240e+01 2.335e+01 9.518e-01
|
|
H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.655e+00 1.652e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.003 Charge balance
|
|
pe = 16.153 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 368
|
|
Density (g/cm³) = 1.02723
|
|
Volume (L) = 1.04258
|
|
Viscosity (mPa s) = 0.88755
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 1.028e-03
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.655e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 350.70
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.108178e+02
|
|
Total O = 5.871354e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.028e-03 9.942e-04 -2.988 -3.003 -0.015 0.00
|
|
OH- 1.380e-11 1.332e-11 -10.860 -10.876 -0.016 -2.93
|
|
H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.869 -128.869 0.000 35.87
|
|
C(4) 1.655e+00
|
|
CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27
|
|
(CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54
|
|
HCO3- 1.028e-03 9.930e-04 -2.988 -3.003 -0.015 25.66
|
|
CO3-2 7.880e-11 6.850e-11 -10.103 -10.164 -0.061 -0.93
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.638 -41.638 0.000 28.46
|
|
O(0) 7.165e-10
|
|
O2 3.583e-10 3.583e-10 -9.446 -9.446 0.000 29.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 351 atm)
|
|
|
|
CH4(g) -125.84 -128.87 -3.02 CH4
|
|
CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.2 atm, phi 0.215
|
|
H2(g) -38.36 -41.64 -3.28 H2
|
|
H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027
|
|
O2(g) -6.37 -9.45 -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: 442.66 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.10e-02 liters/mole
|
|
P * Vm / RT: 0.74155 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.64 4.408e+02 0.199 2.335e+01 2.430e+01 9.482e-01
|
|
H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.707e+00 1.704e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.976 Charge balance
|
|
pe = 16.178 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 393
|
|
Density (g/cm³) = 1.03147
|
|
Volume (L) = 1.04041
|
|
Viscosity (mPa s) = 0.88750
|
|
Activity of water = 0.972
|
|
Ionic strength (mol/kgw) = 1.094e-03
|
|
Mass of water (kg) = 9.981e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.707e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 442.66
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.108071e+02
|
|
Total O = 5.881180e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.094e-03 1.056e-03 -2.961 -2.976 -0.015 0.00
|
|
OH- 1.395e-11 1.345e-11 -10.855 -10.871 -0.016 -2.66
|
|
H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.900 -128.899 0.000 35.96
|
|
C(4) 1.707e+00
|
|
CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23
|
|
(CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46
|
|
HCO3- 1.094e-03 1.055e-03 -2.961 -2.977 -0.016 25.91
|
|
CO3-2 8.669e-11 7.509e-11 -10.062 -10.124 -0.062 -0.24
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.680 -41.680 0.000 28.42
|
|
O(0) 7.166e-10
|
|
O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 443 atm)
|
|
|
|
CH4(g) -125.82 -128.90 -3.08 CH4
|
|
CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199
|
|
H2(g) -38.36 -41.68 -3.32 H2
|
|
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023
|
|
O2(g) -6.32 -9.45 -3.13 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: 558.75 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.95e-02 liters/mole
|
|
P * Vm / RT: 0.90095 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.75 5.564e+02 0.191 2.430e+01 2.524e+01 9.455e-01
|
|
H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.762e+00 1.759e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.945 Charge balance
|
|
pe = 16.206 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 25°C) = 425
|
|
Density (g/cm³) = 1.03663
|
|
Volume (L) = 1.03747
|
|
Viscosity (mPa s) = 0.88783
|
|
Activity of water = 0.971
|
|
Ionic strength (mol/kgw) = 1.176e-03
|
|
Mass of water (kg) = 9.980e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.762e+00
|
|
Temperature (°C) = 25.00
|
|
Pressure (atm) = 558.75
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 37 (138 overall)
|
|
Total H = 1.107982e+02
|
|
Total O = 5.891645e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.176e-03 1.135e-03 -2.930 -2.945 -0.015 0.00
|
|
OH- 1.418e-11 1.366e-11 -10.848 -10.865 -0.016 -2.33
|
|
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -128.942 -128.941 0.000 36.07
|
|
C(4) 1.762e+00
|
|
CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18
|
|
(CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35
|
|
HCO3- 1.176e-03 1.133e-03 -2.930 -2.946 -0.016 26.21
|
|
CO3-2 9.737e-11 8.398e-11 -10.012 -10.076 -0.064 0.59
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.733 -41.733 0.000 28.38
|
|
O(0) 7.167e-10
|
|
O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(298 K, 559 atm)
|
|
|
|
CH4(g) -125.78 -128.94 -3.16 CH4
|
|
CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191
|
|
H2(g) -38.35 -41.73 -3.38 H2
|
|
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019
|
|
O2(g) -6.26 -9.45 -3.19 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
|
|
Viscosity (mPa s) = 0.54650
|
|
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
|
|
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 6.930e-01 6.930e-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 3.070e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.402 Charge balance
|
|
pe = 12.495 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 205
|
|
Density (g/cm³) = 0.99137
|
|
Volume (L) = 1.02222
|
|
Viscosity (mPa s) = 0.54698
|
|
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 = 5.611440e+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 -106.551 -106.551 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 25.62
|
|
CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.09
|
|
H(0) 1.781e-35
|
|
H2 8.907e-36 8.908e-36 -35.050 -35.050 0.000 28.58
|
|
O(0) 2.799e-15
|
|
O2 1.399e-15 1.400e-15 -14.854 -14.854 0.000 31.89
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 17 atm)
|
|
|
|
CH4(g) -103.58 -106.55 -2.97 CH4
|
|
CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928
|
|
H2(g) -31.91 -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 -14.85 -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 6.930e-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 5.478e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.277 Charge balance
|
|
pe = 2.454 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 270
|
|
Density (g/cm³) = 0.99409
|
|
Volume (L) = 1.03007
|
|
Viscosity (mPa s) = 0.54734
|
|
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 = 35
|
|
Total H = 1.109981e+02
|
|
Total O = 5.659456e+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) 1.040e-25
|
|
CH4 1.040e-25 1.040e-25 -24.983 -24.983 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 25.68
|
|
CO3-2 7.726e-11 6.922e-11 -10.112 -10.160 -0.048 -2.93
|
|
H(0) 3.765e-15
|
|
H2 1.883e-15 1.883e-15 -14.725 -14.725 0.000 28.57
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -55.521 -55.521 0.000 31.85
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 33 atm)
|
|
|
|
CH4(g) -22.00 -24.98 -2.98 CH4
|
|
CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864
|
|
H2(g) -11.57 -14.73 -3.15 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761
|
|
O2(g) -52.47 -55.52 -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 7.285e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.215 Charge balance
|
|
pe = 2.643 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 308
|
|
Density (g/cm³) = 0.99620
|
|
Volume (L) = 1.03584
|
|
Viscosity (mPa s) = 0.54765
|
|
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 = 25
|
|
Total H = 1.109943e+02
|
|
Total O = 5.695410e+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) 1.291e-26
|
|
CH4 1.291e-26 1.291e-26 -25.889 -25.889 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 25.74
|
|
CO3-2 7.904e-11 7.026e-11 -10.102 -10.153 -0.051 -2.79
|
|
H(0) 2.063e-15
|
|
H2 1.032e-15 1.032e-15 -14.986 -14.986 0.000 28.57
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -55.013 -55.013 0.000 31.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 47 atm)
|
|
|
|
CH4(g) -22.90 -25.89 -2.99 CH4
|
|
CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809
|
|
H2(g) -11.83 -14.99 -3.16 H2
|
|
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665
|
|
O2(g) -51.96 -55.01 -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: 0.70757 (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 8.588e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.178 Charge balance
|
|
pe = 12.681 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 333
|
|
Density (g/cm³) = 0.99780
|
|
Volume (L) = 1.03988
|
|
Viscosity (mPa s) = 0.54791
|
|
Activity of water = 0.986
|
|
Ionic strength (mol/kgw) = 6.831e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 8.589e-01
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 59.15
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.109897e+02
|
|
Total O = 5.721235e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.831e-04 6.630e-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 -105.840 -105.840 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 25.79
|
|
CO3-2 8.045e-11 7.117e-11 -10.094 -10.148 -0.053 -2.68
|
|
H(0) 2.022e-35
|
|
H2 1.011e-35 1.011e-35 -34.995 -34.995 0.000 28.56
|
|
O(0) 1.963e-15
|
|
O2 9.815e-16 9.816e-16 -15.008 -15.008 0.000 31.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 59 atm)
|
|
|
|
CH4(g) -102.84 -105.84 -2.99 CH4
|
|
CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763
|
|
H2(g) -31.83 -35.00 -3.16 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583
|
|
O2(g) -11.95 -15.01 -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: 0.64428 (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 2.881e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.501e-01 9.498e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.156 Charge balance
|
|
pe = 12.723 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 349
|
|
Density (g/cm³) = 0.99898
|
|
Volume (L) = 1.04261
|
|
Viscosity (mPa s) = 0.54813
|
|
Activity of water = 0.984
|
|
Ionic strength (mol/kgw) = 7.202e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 9.501e-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 = 5.739160e+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 -105.961 -105.961 0.000 37.37
|
|
C(4) 9.501e-01
|
|
CO2 8.899e-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 6.979e-04 -3.143 -3.156 -0.014 25.83
|
|
CO3-2 8.158e-11 7.195e-11 -10.088 -10.143 -0.055 -2.58
|
|
H(0) 1.826e-35
|
|
H2 9.132e-36 9.134e-36 -35.039 -35.039 0.000 28.55
|
|
O(0) 2.350e-15
|
|
O2 1.175e-15 1.175e-15 -14.930 -14.930 0.000 31.77
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 69 atm)
|
|
|
|
CH4(g) -102.96 -105.96 -3.00 CH4
|
|
CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724
|
|
H2(g) -31.87 -35.04 -3.17 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514
|
|
O2(g) -11.86 -14.93 -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 = 12.654 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 359
|
|
Density (g/cm³) = 0.99985
|
|
Volume (L) = 1.04438
|
|
Viscosity (mPa s) = 0.54831
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 7.453e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.013e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 77.91
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.109769e+02
|
|
Total O = 5.751290e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.453e-04 7.226e-04 -3.128 -3.141 -0.013 0.00
|
|
OH- 8.202e-11 7.941e-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 -105.271 -105.271 0.000 37.38
|
|
C(4) 1.013e+00
|
|
CO2 9.448e-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- 7.453e-04 7.219e-04 -3.128 -3.142 -0.014 25.86
|
|
CO3-2 8.247e-11 7.259e-11 -10.084 -10.139 -0.055 -2.50
|
|
H(0) 2.659e-35
|
|
H2 1.330e-35 1.330e-35 -34.876 -34.876 0.000 28.55
|
|
O(0) 1.088e-15
|
|
O2 5.440e-16 5.441e-16 -15.264 -15.264 0.000 31.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 78 atm)
|
|
|
|
CH4(g) -102.26 -105.27 -3.01 CH4
|
|
CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693
|
|
H2(g) -31.70 -34.88 -3.17 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456
|
|
O2(g) -12.19 -15.26 -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 = 2.402 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 367
|
|
Density (g/cm³) = 1.00049
|
|
Volume (L) = 1.04551
|
|
Viscosity (mPa s) = 0.54846
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 7.626e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.055e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 84.81
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.109687e+02
|
|
Total O = 5.759384e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.626e-04 7.391e-04 -3.118 -3.131 -0.014 0.00
|
|
OH- 8.063e-11 7.803e-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) 6.907e-24
|
|
CH4 6.907e-24 6.908e-24 -23.161 -23.161 0.000 37.38
|
|
C(4) 1.055e+00
|
|
CO2 9.820e-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- 7.626e-04 7.384e-04 -3.118 -3.132 -0.014 25.88
|
|
CO3-2 8.319e-11 7.312e-11 -10.080 -10.136 -0.056 -2.44
|
|
H(0) 8.826e-15
|
|
H2 4.413e-15 4.414e-15 -14.355 -14.355 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.313 -56.313 0.000 31.74
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 85 atm)
|
|
|
|
CH4(g) -20.15 -23.16 -3.01 CH4
|
|
CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668
|
|
H2(g) -11.18 -14.36 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407
|
|
O2(g) -53.24 -56.31 -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 = 3.125 Charge balance
|
|
pe = 12.650 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 372
|
|
Density (g/cm³) = 1.00098
|
|
Volume (L) = 1.04621
|
|
Viscosity (mPa s) = 0.54858
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.747e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.085e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 90.49
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 54
|
|
Total H = 1.109591e+02
|
|
Total O = 5.764790e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.747e-04 7.507e-04 -3.111 -3.125 -0.014 0.00
|
|
OH- 7.974e-11 7.715e-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 -105.082 -105.082 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- 7.747e-04 7.500e-04 -3.111 -3.125 -0.014 25.90
|
|
CO3-2 8.376e-11 7.356e-11 -10.077 -10.133 -0.056 -2.39
|
|
H(0) 2.889e-35
|
|
H2 1.445e-35 1.445e-35 -34.840 -34.840 0.000 28.54
|
|
O(0) 8.968e-16
|
|
O2 4.484e-16 4.485e-16 -15.348 -15.348 0.000 31.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 90 atm)
|
|
|
|
CH4(g) -102.07 -105.08 -3.01 CH4
|
|
CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648
|
|
H2(g) -31.66 -34.84 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365
|
|
O2(g) -12.27 -15.35 -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 5.510e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.106e+00 1.105e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.120 Charge balance
|
|
pe = 12.901 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 376
|
|
Density (g/cm³) = 1.00135
|
|
Volume (L) = 1.04665
|
|
Viscosity (mPa s) = 0.54868
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.838e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.106e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 95.32
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109481e+02
|
|
Total O = 5.768491e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.838e-04 7.594e-04 -3.106 -3.120 -0.014 0.00
|
|
OH- 7.914e-11 7.655e-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 -107.050 -107.050 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- 7.838e-04 7.586e-04 -3.106 -3.120 -0.014 25.92
|
|
CO3-2 8.424e-11 7.393e-11 -10.074 -10.131 -0.057 -2.34
|
|
H(0) 9.229e-36
|
|
H2 4.615e-36 4.615e-36 -35.336 -35.336 0.000 28.54
|
|
O(0) 8.699e-15
|
|
O2 4.350e-15 4.351e-15 -14.362 -14.361 0.000 31.71
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 95 atm)
|
|
|
|
CH4(g) -104.03 -107.05 -3.02 CH4
|
|
CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630
|
|
H2(g) -32.16 -35.34 -3.18 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329
|
|
O2(g) -11.28 -14.36 -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 3.841e-02 6.243e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.123e+00 1.122e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.116 Charge balance
|
|
pe = 12.991 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 379
|
|
Density (g/cm³) = 1.00168
|
|
Volume (L) = 1.04693
|
|
Viscosity (mPa s) = 0.54877
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.911e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.123e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 99.75
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109356e+02
|
|
Total O = 5.771184e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.911e-04 7.664e-04 -3.102 -3.116 -0.014 0.00
|
|
OH- 7.869e-11 7.611e-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 -107.730 -107.730 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- 7.911e-04 7.656e-04 -3.102 -3.116 -0.014 25.94
|
|
CO3-2 8.468e-11 7.427e-11 -10.072 -10.129 -0.057 -2.30
|
|
H(0) 6.199e-36
|
|
H2 3.100e-36 3.100e-36 -35.509 -35.509 0.000 28.54
|
|
O(0) 1.910e-14
|
|
O2 9.552e-15 9.553e-15 -14.020 -14.020 0.000 31.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 100 atm)
|
|
|
|
CH4(g) -104.71 -107.73 -3.02 CH4
|
|
CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615
|
|
H2(g) -32.33 -35.51 -3.18 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297
|
|
O2(g) -10.94 -14.02 -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: 0.39658 (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 3.841e-02 4.540e-02 6.987e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.137e+00 1.136e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.112 Charge balance
|
|
pe = 12.971 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 382
|
|
Density (g/cm³) = 1.00199
|
|
Volume (L) = 1.04712
|
|
Viscosity (mPa s) = 0.54887
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 7.977e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.137e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 104.21
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109216e+02
|
|
Total O = 5.773357e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.977e-04 7.726e-04 -3.098 -3.112 -0.014 0.00
|
|
OH- 7.834e-11 7.576e-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 -107.544 -107.544 0.000 37.39
|
|
C(4) 1.137e+00
|
|
CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55
|
|
(CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09
|
|
HCO3- 7.977e-04 7.718e-04 -3.098 -3.112 -0.014 25.96
|
|
CO3-2 8.511e-11 7.462e-11 -10.070 -10.127 -0.057 -2.26
|
|
H(0) 6.854e-36
|
|
H2 3.427e-36 3.428e-36 -35.465 -35.465 0.000 28.54
|
|
O(0) 1.548e-14
|
|
O2 7.742e-15 7.744e-15 -14.111 -14.111 0.000 31.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 104 atm)
|
|
|
|
CH4(g) -104.52 -107.54 -3.02 CH4
|
|
CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599
|
|
H2(g) -32.28 -35.47 -3.18 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268
|
|
O2(g) -11.03 -14.11 -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: 0.37756 (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 5.313e-02 7.732e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.151e+00 1.150e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.109 Charge balance
|
|
pe = 12.832 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 385
|
|
Density (g/cm³) = 1.00231
|
|
Volume (L) = 1.04725
|
|
Viscosity (mPa s) = 0.54897
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 8.043e-04
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.151e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 109.16
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 37
|
|
Total H = 1.109062e+02
|
|
Total O = 5.775348e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.043e-04 7.789e-04 -3.095 -3.109 -0.014 0.00
|
|
OH- 7.802e-11 7.544e-11 -10.108 -10.122 -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 -106.401 -106.401 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- 8.043e-04 7.781e-04 -3.095 -3.109 -0.014 25.97
|
|
CO3-2 8.560e-11 7.500e-11 -10.068 -10.125 -0.057 -2.22
|
|
H(0) 1.315e-35
|
|
H2 6.574e-36 6.575e-36 -35.182 -35.182 0.000 28.54
|
|
O(0) 4.165e-15
|
|
O2 2.083e-15 2.083e-15 -14.681 -14.681 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 109 atm)
|
|
|
|
CH4(g) -103.38 -106.40 -3.03 CH4
|
|
CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583
|
|
H2(g) -32.00 -35.18 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241
|
|
O2(g) -11.60 -14.68 -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: 115.10 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 5.313e-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 = 12.852 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 388
|
|
Density (g/cm³) = 1.00268
|
|
Volume (L) = 1.04734
|
|
Viscosity (mPa s) = 0.54910
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 8.115e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.222e-09
|
|
Total CO2 (mol/kg) = 1.166e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 115.10
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.108892e+02
|
|
Total O = 5.777398e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.115e-04 7.858e-04 -3.091 -3.105 -0.014 0.00
|
|
OH- 7.771e-11 7.513e-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 -106.526 -106.526 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- 8.115e-04 7.850e-04 -3.091 -3.105 -0.014 25.99
|
|
CO3-2 8.617e-11 7.547e-11 -10.065 -10.122 -0.058 -2.16
|
|
H(0) 1.215e-35
|
|
H2 6.074e-36 6.075e-36 -35.217 -35.216 0.000 28.53
|
|
O(0) 4.819e-15
|
|
O2 2.410e-15 2.410e-15 -14.618 -14.618 0.000 31.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 115 atm)
|
|
|
|
CH4(g) -103.50 -106.53 -3.03 CH4
|
|
CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564
|
|
H2(g) -32.03 -35.22 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216
|
|
O2(g) -11.53 -14.62 -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 = 12.941 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 391
|
|
Density (g/cm³) = 1.00313
|
|
Volume (L) = 1.04741
|
|
Viscosity (mPa s) = 0.54926
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 8.198e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.221e-09
|
|
Total CO2 (mol/kg) = 1.182e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 122.58
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108709e+02
|
|
Total O = 5.779678e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.198e-04 7.938e-04 -3.086 -3.100 -0.014 0.00
|
|
OH- 7.740e-11 7.482e-11 -10.111 -10.126 -0.015 -3.93
|
|
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.201 -107.201 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- 8.198e-04 7.930e-04 -3.086 -3.101 -0.014 26.02
|
|
CO3-2 8.689e-11 7.606e-11 -10.061 -10.119 -0.058 -2.10
|
|
H(0) 8.166e-36
|
|
H2 4.083e-36 4.084e-36 -35.389 -35.389 0.000 28.53
|
|
O(0) 1.051e-14
|
|
O2 5.253e-15 5.254e-15 -14.280 -14.280 0.000 31.65
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 123 atm)
|
|
|
|
CH4(g) -104.17 -107.20 -3.03 CH4
|
|
CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542
|
|
H2(g) -32.20 -35.39 -3.19 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192
|
|
O2(g) -11.19 -14.28 -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 9.828e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.201e+00 1.199e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.095 Charge balance
|
|
pe = 13.004 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 396
|
|
Density (g/cm³) = 1.00368
|
|
Volume (L) = 1.04745
|
|
Viscosity (mPa s) = 0.54946
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.298e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 1.222e-09
|
|
Total CO2 (mol/kg) = 1.201e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 132.16
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.108512e+02
|
|
Total O = 5.782314e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.298e-04 8.033e-04 -3.081 -3.095 -0.014 0.00
|
|
OH- 7.709e-11 7.451e-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 -107.663 -107.662 0.000 37.41
|
|
C(4) 1.201e+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- 8.298e-04 8.024e-04 -3.081 -3.096 -0.015 26.06
|
|
CO3-2 8.782e-11 7.681e-11 -10.056 -10.115 -0.058 -2.01
|
|
H(0) 6.194e-36
|
|
H2 3.097e-36 3.098e-36 -35.509 -35.509 0.000 28.53
|
|
O(0) 1.790e-14
|
|
O2 8.951e-15 8.953e-15 -14.048 -14.048 0.000 31.63
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 132 atm)
|
|
|
|
CH4(g) -104.62 -107.66 -3.04 CH4
|
|
CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516
|
|
H2(g) -32.31 -35.51 -3.20 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170
|
|
O2(g) -10.95 -14.05 -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 = 13.053 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 401
|
|
Density (g/cm³) = 1.00438
|
|
Volume (L) = 1.04745
|
|
Viscosity (mPa s) = 0.54972
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.417e-04
|
|
Mass of water (kg) = 9.983e-01
|
|
Total alkalinity (eq/kg) = 1.222e-09
|
|
Total CO2 (mol/kg) = 1.221e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 144.52
|
|
Electrical balance (eq) = -1.220e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 44
|
|
Total H = 1.108304e+02
|
|
Total O = 5.785404e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00
|
|
OH- 7.679e-11 7.420e-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 -108.005 -108.005 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- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 26.10
|
|
CO3-2 8.902e-11 7.780e-11 -10.051 -10.109 -0.059 -1.91
|
|
H(0) 5.019e-36
|
|
H2 2.510e-36 2.510e-36 -35.600 -35.600 0.000 28.52
|
|
O(0) 2.659e-14
|
|
O2 1.330e-14 1.330e-14 -13.876 -13.876 0.000 31.61
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 145 atm)
|
|
|
|
CH4(g) -104.96 -108.01 -3.05 CH4
|
|
CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488
|
|
H2(g) -32.40 -35.60 -3.20 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148
|
|
O2(g) -10.77 -13.88 -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 = 3.082 Charge balance
|
|
pe = 12.930 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 408
|
|
Density (g/cm³) = 1.00524
|
|
Volume (L) = 1.04738
|
|
Viscosity (mPa s) = 0.55006
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.561e-04
|
|
Mass of water (kg) = 9.981e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.245e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 160.38
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.108085e+02
|
|
Total O = 5.789024e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.561e-04 8.285e-04 -3.067 -3.082 -0.014 0.00
|
|
OH- 7.651e-11 7.391e-11 -10.116 -10.131 -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 -106.970 -106.970 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- 8.561e-04 8.276e-04 -3.067 -3.082 -0.015 26.16
|
|
CO3-2 9.056e-11 7.907e-11 -10.043 -10.102 -0.059 -1.77
|
|
H(0) 8.964e-36
|
|
H2 4.482e-36 4.483e-36 -35.349 -35.348 0.000 28.51
|
|
O(0) 8.076e-15
|
|
O2 4.038e-15 4.039e-15 -14.394 -14.394 0.000 31.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 160 atm)
|
|
|
|
CH4(g) -103.91 -106.97 -3.06 CH4
|
|
CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457
|
|
H2(g) -32.14 -35.35 -3.21 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129
|
|
O2(g) -11.28 -14.39 -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: 180.60 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 = 12.959 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 416
|
|
Density (g/cm³) = 1.00631
|
|
Volume (L) = 1.04724
|
|
Viscosity (mPa s) = 0.55049
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 8.735e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.272e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 180.60
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 56
|
|
Total H = 1.107858e+02
|
|
Total O = 5.793238e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.735e-04 8.451e-04 -3.059 -3.073 -0.014 0.00
|
|
OH- 7.627e-11 7.366e-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 -107.134 -107.134 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- 8.735e-04 8.441e-04 -3.059 -3.074 -0.015 26.23
|
|
CO3-2 9.255e-11 8.072e-11 -10.034 -10.093 -0.059 -1.59
|
|
H(0) 7.998e-36
|
|
H2 3.999e-36 4.000e-36 -35.398 -35.398 0.000 28.51
|
|
O(0) 9.740e-15
|
|
O2 4.870e-15 4.871e-15 -14.312 -14.312 0.000 31.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 181 atm)
|
|
|
|
CH4(g) -104.06 -107.13 -3.07 CH4
|
|
CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426
|
|
H2(g) -32.18 -35.40 -3.22 H2
|
|
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111
|
|
O2(g) -11.19 -14.31 -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: 0.43621 (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 = 3.063 Charge balance
|
|
pe = 13.006 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 425
|
|
Density (g/cm³) = 1.00763
|
|
Volume (L) = 1.04697
|
|
Viscosity (mPa s) = 0.55104
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 8.944e-04
|
|
Mass of water (kg) = 9.977e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.303e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 206.19
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 65
|
|
Total H = 1.107626e+02
|
|
Total O = 5.798099e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.944e-04 8.650e-04 -3.048 -3.063 -0.015 0.00
|
|
OH- 7.611e-11 7.347e-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 -107.434 -107.434 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- 8.944e-04 8.641e-04 -3.048 -3.063 -0.015 26.32
|
|
CO3-2 9.511e-11 8.283e-11 -10.022 -10.082 -0.060 -1.38
|
|
H(0) 6.572e-36
|
|
H2 3.286e-36 3.287e-36 -35.483 -35.483 0.000 28.49
|
|
O(0) 1.370e-14
|
|
O2 6.852e-15 6.853e-15 -14.164 -14.164 0.000 31.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 206 atm)
|
|
|
|
CH4(g) -104.35 -107.43 -3.09 CH4
|
|
CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394
|
|
H2(g) -32.25 -35.48 -3.23 H2
|
|
H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095
|
|
O2(g) -11.03 -14.16 -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: 238.31 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.32e-02 liters/mole
|
|
P * Vm / RT: 0.47795 (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 = 3.051 Charge balance
|
|
pe = 13.077 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 437
|
|
Density (g/cm³) = 1.00924
|
|
Volume (L) = 1.04656
|
|
Viscosity (mPa s) = 0.55174
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 9.196e-04
|
|
Mass of water (kg) = 9.975e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.337e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 238.31
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 75
|
|
Total H = 1.107392e+02
|
|
Total O = 5.803656e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.196e-04 8.890e-04 -3.036 -3.051 -0.015 0.00
|
|
OH- 7.605e-11 7.339e-11 -10.119 -10.134 -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 -107.915 -107.915 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- 9.196e-04 8.880e-04 -3.036 -3.052 -0.015 26.43
|
|
CO3-2 9.837e-11 8.553e-11 -10.007 -10.068 -0.061 -1.11
|
|
H(0) 4.838e-36
|
|
H2 2.419e-36 2.419e-36 -35.616 -35.616 0.000 28.48
|
|
O(0) 2.372e-14
|
|
O2 1.186e-14 1.186e-14 -13.926 -13.926 0.000 31.42
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 238 atm)
|
|
|
|
CH4(g) -104.81 -107.92 -3.10 CH4
|
|
CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365
|
|
H2(g) -32.37 -35.62 -3.25 H2
|
|
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081
|
|
O2(g) -10.77 -13.93 -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 2.086e+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 = 3.037 Charge balance
|
|
pe = 13.058 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 451
|
|
Density (g/cm³) = 1.01120
|
|
Volume (L) = 1.04594
|
|
Viscosity (mPa s) = 0.55262
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 9.498e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.374e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 278.39
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 86
|
|
Total H = 1.107160e+02
|
|
Total O = 5.809945e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.498e-04 9.178e-04 -3.022 -3.037 -0.015 0.00
|
|
OH- 7.616e-11 7.346e-11 -10.118 -10.134 -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 -107.667 -107.667 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- 9.498e-04 9.167e-04 -3.022 -3.038 -0.015 26.56
|
|
CO3-2 1.025e-10 8.898e-11 -9.989 -10.051 -0.062 -0.79
|
|
H(0) 5.390e-36
|
|
H2 2.695e-36 2.695e-36 -35.569 -35.569 0.000 28.46
|
|
O(0) 1.765e-14
|
|
O2 8.823e-15 8.825e-15 -14.054 -14.054 0.000 31.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 278 atm)
|
|
|
|
CH4(g) -104.54 -107.67 -3.13 CH4
|
|
CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338
|
|
H2(g) -32.30 -35.57 -3.27 H2
|
|
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069
|
|
O2(g) -10.88 -14.05 -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: 328.12 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 = 3.021 Charge balance
|
|
pe = 14.519 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 467
|
|
Density (g/cm³) = 1.01357
|
|
Volume (L) = 1.04507
|
|
Viscosity (mPa s) = 0.55373
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 9.860e-04
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.416e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 328.12
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43 (144 overall)
|
|
Total H = 1.106934e+02
|
|
Total O = 5.816996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.860e-04 9.524e-04 -3.006 -3.021 -0.015 0.00
|
|
OH- 7.650e-11 7.375e-11 -10.116 -10.132 -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 -119.243 -119.243 0.000 37.50
|
|
C(4) 1.416e+00
|
|
CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32
|
|
(CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63
|
|
HCO3- 9.860e-04 9.512e-04 -3.006 -3.022 -0.016 26.72
|
|
CO3-2 1.078e-10 9.339e-11 -9.967 -10.030 -0.062 -0.39
|
|
H(0) 6.592e-39
|
|
H2 3.296e-39 3.297e-39 -38.482 -38.482 0.000 28.45
|
|
O(0) 1.069e-08
|
|
O2 5.344e-09 5.345e-09 -8.272 -8.272 0.000 31.25
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 328 atm)
|
|
|
|
CH4(g) -116.08 -119.24 -3.16 CH4
|
|
CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315
|
|
H2(g) -35.19 -38.48 -3.29 H2
|
|
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059
|
|
O2(g) -5.07 -8.27 -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: 389.62 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.61e-02 liters/mole
|
|
P * Vm / RT: 0.67665 (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 = 3.003 Charge balance
|
|
pe = 14.536 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 488
|
|
Density (g/cm³) = 1.01643
|
|
Volume (L) = 1.04387
|
|
Viscosity (mPa s) = 0.55513
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 1.030e-03
|
|
Mass of water (kg) = 9.969e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.461e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 389.62
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35 (136 overall)
|
|
Total H = 1.106719e+02
|
|
Total O = 5.824829e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.030e-03 9.938e-04 -2.987 -3.003 -0.015 0.00
|
|
OH- 7.716e-11 7.434e-11 -10.113 -10.129 -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 -119.260 -119.260 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- 1.030e-03 9.926e-04 -2.987 -3.003 -0.016 26.91
|
|
CO3-2 1.147e-10 9.905e-11 -9.941 -10.004 -0.064 0.08
|
|
H(0) 6.203e-39
|
|
H2 3.102e-39 3.102e-39 -38.508 -38.508 0.000 28.42
|
|
O(0) 1.069e-08
|
|
O2 5.345e-09 5.346e-09 -8.272 -8.272 0.000 31.14
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 390 atm)
|
|
|
|
CH4(g) -116.06 -119.26 -3.20 CH4
|
|
CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296
|
|
H2(g) -35.19 -38.51 -3.32 H2
|
|
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050
|
|
O2(g) -5.04 -8.27 -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: 465.50 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.41e-02 liters/mole
|
|
P * Vm / RT: 0.77414 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.618e+02 0.282 2.154e+01 2.250e+01 9.520e-01
|
|
H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.509e+00 1.504e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.981 Charge balance
|
|
pe = 14.556 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 512
|
|
Density (g/cm³) = 1.01986
|
|
Volume (L) = 1.04226
|
|
Viscosity (mPa s) = 0.55689
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 1.082e-03
|
|
Mass of water (kg) = 9.967e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.509e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 465.50
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.106523e+02
|
|
Total O = 5.833442e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.082e-03 1.044e-03 -2.966 -2.981 -0.016 0.00
|
|
OH- 7.827e-11 7.534e-11 -10.106 -10.123 -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 -119.283 -119.283 0.000 37.55
|
|
C(4) 1.509e+00
|
|
CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18
|
|
(CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37
|
|
HCO3- 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 27.14
|
|
CO3-2 1.235e-10 1.063e-10 -9.909 -9.973 -0.065 0.64
|
|
H(0) 5.756e-39
|
|
H2 2.878e-39 2.879e-39 -38.541 -38.541 0.000 28.39
|
|
O(0) 1.069e-08
|
|
O2 5.346e-09 5.347e-09 -8.272 -8.272 0.000 31.01
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 466 atm)
|
|
|
|
CH4(g) -116.04 -119.28 -3.25 CH4
|
|
CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282
|
|
H2(g) -35.19 -38.54 -3.35 H2
|
|
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044
|
|
O2(g) -5.01 -8.27 -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: 559.09 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.23e-02 liters/mole
|
|
P * Vm / RT: 0.89211 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01
|
|
H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.561e+00 1.555e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.957 Charge balance
|
|
pe = 14.579 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 542
|
|
Density (g/cm³) = 1.02395
|
|
Volume (L) = 1.04014
|
|
Viscosity (mPa s) = 0.55913
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 1.146e-03
|
|
Mass of water (kg) = 9.966e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.561e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 559.09
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.106352e+02
|
|
Total O = 5.842814e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.146e-03 1.104e-03 -2.941 -2.957 -0.016 0.00
|
|
OH- 7.998e-11 7.693e-11 -10.097 -10.114 -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 -119.314 -119.314 0.000 37.58
|
|
C(4) 1.561e+00
|
|
CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10
|
|
(CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20
|
|
HCO3- 1.146e-03 1.103e-03 -2.941 -2.958 -0.017 27.41
|
|
CO3-2 1.349e-10 1.158e-10 -9.870 -9.936 -0.066 1.29
|
|
H(0) 5.251e-39
|
|
H2 2.626e-39 2.626e-39 -38.581 -38.581 0.000 28.36
|
|
O(0) 1.069e-08
|
|
O2 5.347e-09 5.348e-09 -8.272 -8.272 0.000 30.85
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 559 atm)
|
|
|
|
CH4(g) -116.01 -119.31 -3.30 CH4
|
|
CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274
|
|
H2(g) -35.19 -38.58 -3.40 H2
|
|
H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039
|
|
O2(g) -4.96 -8.27 -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: 674.65 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.07e-02 liters/mole
|
|
P * Vm / RT: 1.03479 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.83 6.693e+02 0.272 2.344e+01 2.439e+01 9.462e-01
|
|
H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.615e+00 1.609e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.929 Charge balance
|
|
pe = 14.605 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 579
|
|
Density (g/cm³) = 1.02885
|
|
Volume (L) = 1.03737
|
|
Viscosity (mPa s) = 0.56199
|
|
Activity of water = 0.974
|
|
Ionic strength (mol/kgw) = 1.223e-03
|
|
Mass of water (kg) = 9.965e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.615e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 674.65
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.106213e+02
|
|
Total O = 5.852887e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.223e-03 1.178e-03 -2.913 -2.929 -0.016 0.00
|
|
OH- 8.256e-11 7.933e-11 -10.083 -10.101 -0.017 -4.35
|
|
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.355 -119.355 0.000 37.61
|
|
C(4) 1.615e+00
|
|
CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00
|
|
(CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99
|
|
HCO3- 1.223e-03 1.176e-03 -2.913 -2.930 -0.017 27.73
|
|
CO3-2 1.500e-10 1.283e-10 -9.824 -9.892 -0.068 2.06
|
|
H(0) 4.690e-39
|
|
H2 2.345e-39 2.346e-39 -38.630 -38.630 0.000 28.33
|
|
O(0) 1.069e-08
|
|
O2 5.347e-09 5.349e-09 -8.272 -8.272 0.000 30.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 675 atm)
|
|
|
|
CH4(g) -115.98 -119.35 -3.37 CH4
|
|
CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272
|
|
H2(g) -35.18 -38.63 -3.45 H2
|
|
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035
|
|
O2(g) -4.90 -8.27 -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: 817.86 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.92e-02 liters/mole
|
|
P * Vm / RT: 1.20781 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.443e-01
|
|
H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.671e+00 1.665e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.897 Charge balance
|
|
pe = 14.634 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 50°C) = 623
|
|
Density (g/cm³) = 1.03468
|
|
Volume (L) = 1.03381
|
|
Viscosity (mPa s) = 0.56567
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 1.318e-03
|
|
Mass of water (kg) = 9.964e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.671e+00
|
|
Temperature (°C) = 50.00
|
|
Pressure (atm) = 817.86
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.106117e+02
|
|
Total O = 5.863555e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.318e-03 1.268e-03 -2.880 -2.897 -0.017 0.00
|
|
OH- 8.639e-11 8.290e-11 -10.064 -10.081 -0.018 -4.43
|
|
H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.408 -119.408 0.000 37.65
|
|
C(4) 1.671e+00
|
|
CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88
|
|
(CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76
|
|
HCO3- 1.318e-03 1.266e-03 -2.880 -2.898 -0.017 28.09
|
|
CO3-2 1.703e-10 1.450e-10 -9.769 -9.839 -0.070 2.95
|
|
H(0) 4.080e-39
|
|
H2 2.040e-39 2.041e-39 -38.690 -38.690 0.000 28.28
|
|
O(0) 1.070e-08
|
|
O2 5.348e-09 5.349e-09 -8.272 -8.272 0.000 30.47
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(323 K, 818 atm)
|
|
|
|
CH4(g) -115.94 -119.41 -3.46 CH4
|
|
CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278
|
|
H2(g) -35.18 -38.69 -3.51 H2
|
|
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032
|
|
O2(g) -4.83 -8.27 -3.44 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.
|
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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 temperature 3.
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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: 0.38 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 7.50e+01 liters/mole
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P * Vm / RT: 0.99605 (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 0.278 0.000e+00 0.000e+00 0.000e+00
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H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02
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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 = 6.344 Charge balance
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pe = 7.913 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 75°C) = 0
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Density (g/cm³) = 0.97481
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Volume (L) = 1.02560
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Viscosity (mPa s) = 0.37740
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Activity of water = 1.000
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Ionic strength (mol/kgw) = 4.534e-07
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Mass of water (kg) = 9.998e-01
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Total alkalinity (eq/kg) = 1.217e-09
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Temperature (°C) = 75.00
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Pressure (atm) = 0.38
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Electrical balance (eq) = -1.217e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13
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Iterations = 18
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Total H = 1.109858e+02
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Total O = 5.549289e+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- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48
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H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00
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H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48
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H(0) 2.829e-32
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H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58
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O(0) 2.745e-15
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O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(348 K, 0 atm)
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H2(g) -28.72 -31.85 -3.13 H2
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H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996
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O2(g) -11.76 -14.86 -3.10 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 temperature 3.
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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: 20.33 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 1.30e+00 liters/mole
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P * Vm / RT: 0.92840 (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) 1.30 1.989e+01 0.933 0.000e+00 7.501e-01 7.501e-01
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H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 2.500e-01 2.499e-01
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----------------------------Description of solution----------------------------
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pH = 3.465 Charge balance
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pe = 10.797 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 75°C) = 215
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Density (g/cm³) = 0.97762
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Volume (L) = 1.03384
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Viscosity (mPa s) = 0.37804
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Activity of water = 0.996
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Ionic strength (mol/kgw) = 3.505e-04
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Mass of water (kg) = 9.997e-01
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Total alkalinity (eq/kg) = 1.217e-09
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Total CO2 (mol/kg) = 2.500e-01
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Temperature (°C) = 75.00
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Pressure (atm) = 20.33
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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 = 33
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Total H = 1.109796e+02
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Total O = 5.598962e+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+ 3.505e-04 3.426e-04 -3.455 -3.465 -0.010 0.00
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OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53
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H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46
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C(-4) 0.000e+00
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CH4 0.000e+00 0.000e+00 -96.527 -96.527 0.000 39.08
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C(4) 2.500e-01
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CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04
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(CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08
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HCO3- 3.505e-04 3.424e-04 -3.455 -3.465 -0.010 25.25
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CO3-2 8.398e-11 7.645e-11 -10.076 -10.117 -0.041 -4.80
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H(0) 2.704e-32
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H2 1.352e-32 1.352e-32 -31.869 -31.869 0.000 28.57
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O(0) 2.875e-15
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O2 1.437e-15 1.437e-15 -14.842 -14.842 0.000 32.93
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(348 K, 20 atm)
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CH4(g) -93.50 -96.53 -3.02 CH4
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CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933
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H2(g) -28.73 -31.87 -3.14 H2
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H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874
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O2(g) -11.73 -14.84 -3.11 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 temperature 3.
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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: 38.71 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 6.37e-01 liters/mole
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P * Vm / RT: 0.86253 (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) 1.58 3.821e+01 0.875 7.501e-01 1.551e+00 8.005e-01
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H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 4.496e-01 4.494e-01
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----------------------------Description of solution----------------------------
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pH = 3.339 Charge balance
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pe = 2.019 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 75°C) = 285
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Density (g/cm³) = 0.97995
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Volume (L) = 1.04028
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Viscosity (mPa s) = 0.37856
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Activity of water = 0.993
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Ionic strength (mol/kgw) = 4.703e-04
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Mass of water (kg) = 9.996e-01
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Total alkalinity (eq/kg) = 1.217e-09
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Total CO2 (mol/kg) = 4.496e-01
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Temperature (°C) = 75.00
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Pressure (atm) = 38.71
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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 = 35
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Total H = 1.109719e+02
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Total O = 5.638485e+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+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00
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OH- 4.712e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59
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H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45
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C(-4) 8.775e-26
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CH4 8.775e-26 8.775e-26 -25.057 -25.057 0.000 39.07
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C(4) 4.496e-01
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CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01
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(CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01
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HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.34
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CO3-2 8.682e-11 7.791e-11 -10.061 -10.108 -0.047 -4.59
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H(0) 1.707e-14
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H2 8.536e-15 8.537e-15 -14.069 -14.069 0.000 28.56
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -50.461 -50.461 0.000 32.88
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(348 K, 39 atm)
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CH4(g) -22.02 -25.06 -3.04 CH4
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CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875
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H2(g) -10.92 -14.07 -3.15 H2
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H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769
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O2(g) -47.34 -50.46 -3.12 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 temperature 3.
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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: 55.38 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 4.13e-01 liters/mole
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P * Vm / RT: 0.80090 (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) 1.74 5.481e+01 0.825 1.551e+00 2.395e+00 8.448e-01
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H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 6.050e-01 6.047e-01
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----------------------------Description of solution----------------------------
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pH = 3.275 Charge balance
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pe = 1.995 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 75°C) = 327
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Density (g/cm³) = 0.98185
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Volume (L) = 1.04514
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Viscosity (mPa s) = 0.37903
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Activity of water = 0.990
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Ionic strength (mol/kgw) = 5.462e-04
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Mass of water (kg) = 9.995e-01
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Total alkalinity (eq/kg) = 1.217e-09
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Total CO2 (mol/kg) = 6.050e-01
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Temperature (°C) = 75.00
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Pressure (atm) = 55.38
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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 = 26
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Total H = 1.109626e+02
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Total O = 5.669067e+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+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00
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OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64
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H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43
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C(-4) 5.788e-25
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CH4 5.788e-25 5.789e-25 -24.237 -24.237 0.000 39.07
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C(4) 6.050e-01
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CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98
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(CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95
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HCO3- 5.462e-04 5.305e-04 -3.263 -3.275 -0.013 25.42
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CO3-2 8.903e-11 7.926e-11 -10.050 -10.101 -0.050 -4.41
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H(0) 2.520e-14
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H2 1.260e-14 1.260e-14 -13.900 -13.900 0.000 28.55
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -50.815 -50.815 0.000 32.83
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(348 K, 55 atm)
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CH4(g) -21.19 -24.24 -3.05 CH4
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CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825
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H2(g) -10.74 -13.90 -3.16 H2
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H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679
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O2(g) -47.69 -50.81 -3.13 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 5.
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Using solution 1.
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Using gas phase 1.
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Using temperature 3.
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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: 70.32 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 3.02e-01 liters/mole
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P * Vm / RT: 0.74429 (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) 1.84 6.967e+01 0.782 2.395e+00 3.277e+00 8.813e-01
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H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 7.238e-01 7.234e-01
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----------------------------Description of solution----------------------------
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pH = 3.236 Charge balance
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pe = 2.005 Adjusted to redox equilibrium
|
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Specific Conductance (µS/cm, 75°C) = 356
|
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Density (g/cm³) = 0.98339
|
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Volume (L) = 1.04871
|
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Viscosity (mPa s) = 0.37944
|
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Activity of water = 0.988
|
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Ionic strength (mol/kgw) = 5.986e-04
|
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Mass of water (kg) = 9.994e-01
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Total alkalinity (eq/kg) = 1.217e-09
|
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Total CO2 (mol/kg) = 7.238e-01
|
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Temperature (°C) = 75.00
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Pressure (atm) = 70.32
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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 = 23
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Total H = 1.109513e+02
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Total O = 5.692251e+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+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00
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OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69
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H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42
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C(-4) 1.164e-24
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CH4 1.164e-24 1.164e-24 -23.934 -23.934 0.000 39.07
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C(4) 7.238e-01
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CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95
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(CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90
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HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.49
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CO3-2 9.086e-11 8.049e-11 -10.042 -10.094 -0.053 -4.25
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H(0) 2.847e-14
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H2 1.423e-14 1.424e-14 -13.847 -13.847 0.000 28.54
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -50.934 -50.934 0.000 32.79
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(348 K, 70 atm)
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|
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CH4(g) -20.88 -23.93 -3.05 CH4
|
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CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782
|
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H2(g) -10.68 -13.85 -3.16 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601
|
|
O2(g) -47.80 -50.93 -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 = 3.209 Charge balance
|
|
pe = 1.984 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 376
|
|
Density (g/cm³) = 0.98464
|
|
Volume (L) = 1.05128
|
|
Viscosity (mPa s) = 0.37980
|
|
Activity of water = 0.987
|
|
Ionic strength (mol/kgw) = 6.364e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.216e-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 = 20
|
|
Total H = 1.109381e+02
|
|
Total O = 5.709630e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.364e-04 6.174e-04 -3.196 -3.209 -0.013 0.00
|
|
OH- 3.620e-10 3.507e-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) 3.073e-24
|
|
CH4 3.073e-24 3.073e-24 -23.512 -23.512 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- 6.364e-04 6.169e-04 -3.196 -3.210 -0.014 25.55
|
|
CO3-2 9.243e-11 8.159e-11 -10.034 -10.088 -0.054 -4.11
|
|
H(0) 3.498e-14
|
|
H2 1.749e-14 1.749e-14 -13.757 -13.757 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.125 -51.125 0.000 32.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 84 atm)
|
|
|
|
CH4(g) -20.45 -23.51 -3.06 CH4
|
|
CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746
|
|
H2(g) -10.59 -13.76 -3.17 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534
|
|
O2(g) -47.99 -51.13 -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 8.833e-01 8.825e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.191 Charge balance
|
|
pe = 1.945 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 391
|
|
Density (g/cm³) = 0.98568
|
|
Volume (L) = 1.05312
|
|
Viscosity (mPa s) = 0.38013
|
|
Activity of water = 0.986
|
|
Ionic strength (mol/kgw) = 6.648e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 8.833e-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 = 24
|
|
Total H = 1.109227e+02
|
|
Total O = 5.722642e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.648e-04 6.445e-04 -3.177 -3.191 -0.013 0.00
|
|
OH- 3.500e-10 3.389e-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) 9.441e-24
|
|
CH4 9.441e-24 9.442e-24 -23.025 -23.025 0.000 39.06
|
|
C(4) 8.833e-01
|
|
CO2 8.010e-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- 6.648e-04 6.439e-04 -3.177 -3.191 -0.014 25.60
|
|
CO3-2 9.379e-11 8.258e-11 -10.028 -10.083 -0.055 -3.99
|
|
H(0) 4.508e-14
|
|
H2 2.254e-14 2.254e-14 -13.647 -13.647 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.356 -51.356 0.000 32.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 96 atm)
|
|
|
|
CH4(g) -19.96 -23.02 -3.07 CH4
|
|
CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714
|
|
H2(g) -10.47 -13.65 -3.17 H2
|
|
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476
|
|
O2(g) -48.21 -51.36 -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 = 1.879 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 402
|
|
Density (g/cm³) = 0.98654
|
|
Volume (L) = 1.05442
|
|
Viscosity (mPa s) = 0.38042
|
|
Activity of water = 0.985
|
|
Ionic strength (mol/kgw) = 6.867e-04
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 1.218e-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 = 5.732475e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.867e-04 6.655e-04 -3.163 -3.177 -0.014 0.00
|
|
OH- 3.419e-10 3.308e-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) 4.230e-23
|
|
CH4 4.230e-23 4.231e-23 -22.374 -22.374 0.000 39.06
|
|
C(4) 9.370e-01
|
|
CO2 8.454e-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- 6.867e-04 6.649e-04 -3.163 -3.177 -0.014 25.65
|
|
CO3-2 9.501e-11 8.349e-11 -10.022 -10.078 -0.056 -3.88
|
|
H(0) 6.421e-14
|
|
H2 3.211e-14 3.211e-14 -13.493 -13.493 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.673 -51.673 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 106 atm)
|
|
|
|
CH4(g) -19.30 -22.37 -3.08 CH4
|
|
CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687
|
|
H2(g) -10.31 -13.49 -3.18 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426
|
|
O2(g) -48.52 -51.67 -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 9.802e-01 9.790e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.166 Charge balance
|
|
pe = 1.968 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 411
|
|
Density (g/cm³) = 0.98730
|
|
Volume (L) = 1.05534
|
|
Viscosity (mPa s) = 0.38069
|
|
Activity of water = 0.984
|
|
Ionic strength (mol/kgw) = 7.045e-04
|
|
Mass of water (kg) = 9.988e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 9.802e-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 = 5.740062e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.045e-04 6.825e-04 -3.152 -3.166 -0.014 0.00
|
|
OH- 3.360e-10 3.251e-10 -9.474 -9.488 -0.014 -4.84
|
|
H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38
|
|
C(-4) 1.039e-23
|
|
CH4 1.039e-23 1.039e-23 -22.983 -22.983 0.000 39.06
|
|
C(4) 9.802e-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- 7.045e-04 6.819e-04 -3.152 -3.166 -0.014 25.70
|
|
CO3-2 9.612e-11 8.434e-11 -10.017 -10.074 -0.057 -3.78
|
|
H(0) 4.444e-14
|
|
H2 2.222e-14 2.222e-14 -13.653 -13.653 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.362 -51.362 0.000 32.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 116 atm)
|
|
|
|
CH4(g) -19.90 -22.98 -3.08 CH4
|
|
CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662
|
|
H2(g) -10.47 -13.65 -3.18 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383
|
|
O2(g) -48.21 -51.36 -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: 0.54768 (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 = 2.153 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 419
|
|
Density (g/cm³) = 0.98799
|
|
Volume (L) = 1.05600
|
|
Viscosity (mPa s) = 0.38095
|
|
Activity of water = 0.984
|
|
Ionic strength (mol/kgw) = 7.197e-04
|
|
Mass of water (kg) = 9.986e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.016e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 126.11
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108629e+02
|
|
Total O = 5.746111e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.197e-04 6.970e-04 -3.143 -3.157 -0.014 0.00
|
|
OH- 3.316e-10 3.207e-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) 4.141e-25
|
|
CH4 4.141e-25 4.141e-25 -24.383 -24.383 0.000 39.06
|
|
C(4) 1.016e+00
|
|
CO2 9.101e-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- 7.197e-04 6.963e-04 -3.143 -3.157 -0.014 25.74
|
|
CO3-2 9.718e-11 8.517e-11 -10.012 -10.070 -0.057 -3.68
|
|
H(0) 1.956e-14
|
|
H2 9.781e-15 9.783e-15 -14.010 -14.010 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 126 atm)
|
|
|
|
CH4(g) -21.30 -24.38 -3.09 CH4
|
|
CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640
|
|
H2(g) -10.82 -14.01 -3.19 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344
|
|
O2(g) -47.50 -50.66 -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 = 2.246 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 426
|
|
Density (g/cm³) = 0.98864
|
|
Volume (L) = 1.05647
|
|
Viscosity (mPa s) = 0.38121
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 7.333e-04
|
|
Mass of water (kg) = 9.984e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.048e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 135.84
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108384e+02
|
|
Total O = 5.751152e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.333e-04 7.100e-04 -3.135 -3.149 -0.014 0.00
|
|
OH- 3.281e-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) 8.872e-26
|
|
CH4 8.872e-26 8.874e-26 -25.052 -25.052 0.000 39.06
|
|
C(4) 1.048e+00
|
|
CO2 9.357e-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- 7.333e-04 7.093e-04 -3.135 -3.149 -0.014 25.78
|
|
CO3-2 9.824e-11 8.600e-11 -10.008 -10.065 -0.058 -3.59
|
|
H(0) 1.313e-14
|
|
H2 6.565e-15 6.566e-15 -14.183 -14.183 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.319 -50.319 0.000 32.62
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 136 atm)
|
|
|
|
CH4(g) -21.96 -25.05 -3.09 CH4
|
|
CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618
|
|
H2(g) -10.99 -14.18 -3.19 H2
|
|
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310
|
|
O2(g) -47.15 -50.32 -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 = 2.060 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 433
|
|
Density (g/cm³) = 0.98930
|
|
Volume (L) = 1.05681
|
|
Viscosity (mPa s) = 0.38149
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 7.462e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.077e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 146.06
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.108116e+02
|
|
Total O = 5.755578e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.462e-04 7.224e-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) 3.179e-24
|
|
CH4 3.179e-24 3.180e-24 -23.498 -23.498 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- 7.462e-04 7.216e-04 -3.127 -3.142 -0.015 25.82
|
|
CO3-2 9.935e-11 8.688e-11 -10.003 -10.061 -0.058 -3.49
|
|
H(0) 3.171e-14
|
|
H2 1.585e-14 1.586e-14 -13.800 -13.800 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.093 -51.093 0.000 32.59
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 146 atm)
|
|
|
|
CH4(g) -20.40 -23.50 -3.10 CH4
|
|
CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598
|
|
H2(g) -10.60 -13.80 -3.20 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278
|
|
O2(g) -47.92 -51.09 -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 = 1.950 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 440
|
|
Density (g/cm³) = 0.98999
|
|
Volume (L) = 1.05704
|
|
Viscosity (mPa s) = 0.38179
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.592e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.105e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 157.24
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.107827e+02
|
|
Total O = 5.759684e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.591e-04 7.347e-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) 2.777e-23
|
|
CH4 2.777e-23 2.777e-23 -22.556 -22.556 0.000 39.05
|
|
C(4) 1.105e+00
|
|
CO2 9.817e-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- 7.592e-04 7.339e-04 -3.120 -3.134 -0.015 25.87
|
|
CO3-2 1.006e-10 8.786e-11 -9.998 -10.056 -0.059 -3.38
|
|
H(0) 5.378e-14
|
|
H2 2.689e-14 2.690e-14 -13.570 -13.570 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.562 -51.562 0.000 32.56
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 157 atm)
|
|
|
|
CH4(g) -19.45 -22.56 -3.11 CH4
|
|
CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577
|
|
H2(g) -10.37 -13.57 -3.20 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250
|
|
O2(g) -48.39 -51.56 -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 1.131e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.126 Charge balance
|
|
pe = 1.990 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 447
|
|
Density (g/cm³) = 0.99075
|
|
Volume (L) = 1.05719
|
|
Viscosity (mPa s) = 0.38213
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 7.726e-04
|
|
Mass of water (kg) = 9.976e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.133e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 169.89
|
|
Electrical balance (eq) = -1.217e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.107517e+02
|
|
Total O = 5.763695e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.726e-04 7.475e-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) 1.540e-23
|
|
CH4 1.540e-23 1.540e-23 -22.812 -22.812 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 1.019e-10 8.896e-11 -9.992 -10.051 -0.059 -3.26
|
|
H(0) 4.576e-14
|
|
H2 2.288e-14 2.288e-14 -13.641 -13.640 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.432 -51.432 0.000 32.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 170 atm)
|
|
|
|
CH4(g) -19.70 -22.81 -3.11 CH4
|
|
CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555
|
|
H2(g) -10.43 -13.64 -3.21 H2
|
|
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224
|
|
O2(g) -48.25 -51.43 -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 = 2.109 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 454
|
|
Density (g/cm³) = 0.99159
|
|
Volume (L) = 1.05726
|
|
Viscosity (mPa s) = 0.38252
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 7.871e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.162e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 184.57
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.107190e+02
|
|
Total O = 5.767786e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.871e-04 7.614e-04 -3.104 -3.118 -0.014 0.00
|
|
OH- 3.184e-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) 1.984e-24
|
|
CH4 1.984e-24 1.984e-24 -23.703 -23.702 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- 7.871e-04 7.606e-04 -3.104 -3.119 -0.015 25.99
|
|
CO3-2 1.035e-10 9.026e-11 -9.985 -10.045 -0.060 -3.12
|
|
H(0) 2.699e-14
|
|
H2 1.350e-14 1.350e-14 -13.870 -13.870 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.986 -50.986 0.000 32.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 185 atm)
|
|
|
|
CH4(g) -20.58 -23.70 -3.12 CH4
|
|
CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533
|
|
H2(g) -10.66 -13.87 -3.21 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200
|
|
O2(g) -47.80 -50.99 -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 = 2.181 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 462
|
|
Density (g/cm³) = 0.99256
|
|
Volume (L) = 1.05726
|
|
Viscosity (mPa s) = 0.38298
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 8.031e-04
|
|
Mass of water (kg) = 9.970e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.193e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 201.89
|
|
Electrical balance (eq) = -1.213e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.106846e+02
|
|
Total O = 5.772096e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.031e-04 7.766e-04 -3.095 -3.110 -0.015 0.00
|
|
OH- 3.166e-10 3.056e-10 -9.499 -9.515 -0.015 -5.11
|
|
H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32
|
|
C(-4) 6.179e-25
|
|
CH4 6.179e-25 6.180e-25 -24.209 -24.209 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 7.035e-02 -1.153 -1.153 0.000 73.43
|
|
HCO3- 8.031e-04 7.758e-04 -3.095 -3.110 -0.015 26.06
|
|
CO3-2 1.054e-10 9.180e-11 -9.977 -10.037 -0.060 -2.95
|
|
H(0) 1.982e-14
|
|
H2 9.909e-15 9.911e-15 -14.004 -14.004 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.731 -50.731 0.000 32.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 202 atm)
|
|
|
|
CH4(g) -21.08 -24.21 -3.13 CH4
|
|
CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510
|
|
H2(g) -10.78 -14.00 -3.22 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178
|
|
O2(g) -47.53 -50.73 -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 1.226e+00 1.221e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 2.157 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 472
|
|
Density (g/cm³) = 0.99369
|
|
Volume (L) = 1.05716
|
|
Viscosity (mPa s) = 0.38353
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.210e-04
|
|
Mass of water (kg) = 9.967e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.226e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 222.54
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 52
|
|
Total H = 1.106489e+02
|
|
Total O = 5.776739e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.210e-04 7.937e-04 -3.086 -3.100 -0.015 0.00
|
|
OH- 3.151e-10 3.041e-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) 1.149e-24
|
|
CH4 1.149e-24 1.149e-24 -23.940 -23.940 0.000 39.04
|
|
C(4) 1.226e+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- 8.210e-04 7.928e-04 -3.086 -3.101 -0.015 26.14
|
|
CO3-2 1.077e-10 9.367e-11 -9.968 -10.028 -0.061 -2.76
|
|
H(0) 2.269e-14
|
|
H2 1.134e-14 1.135e-14 -13.945 -13.945 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.866 -50.866 0.000 32.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 223 atm)
|
|
|
|
CH4(g) -20.80 -23.94 -3.14 CH4
|
|
CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487
|
|
H2(g) -10.72 -13.95 -3.23 H2
|
|
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158
|
|
O2(g) -47.66 -50.87 -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 1.261e+00 1.256e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.090 Charge balance
|
|
pe = 2.124 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 482
|
|
Density (g/cm³) = 0.99500
|
|
Volume (L) = 1.05696
|
|
Viscosity (mPa s) = 0.38420
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 8.413e-04
|
|
Mass of water (kg) = 9.964e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.261e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 247.32
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 60
|
|
Total H = 1.106123e+02
|
|
Total O = 5.781815e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.413e-04 8.131e-04 -3.075 -3.090 -0.015 0.00
|
|
OH- 3.140e-10 3.030e-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) 2.508e-24
|
|
CH4 2.508e-24 2.509e-24 -23.601 -23.601 0.000 39.03
|
|
C(4) 1.261e+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- 8.413e-04 8.122e-04 -3.075 -3.090 -0.015 26.24
|
|
CO3-2 1.105e-10 9.594e-11 -9.957 -10.018 -0.061 -2.53
|
|
H(0) 2.696e-14
|
|
H2 1.348e-14 1.348e-14 -13.870 -13.870 0.000 28.47
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.036 -51.036 0.000 32.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 247 atm)
|
|
|
|
CH4(g) -20.44 -23.60 -3.16 CH4
|
|
CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464
|
|
H2(g) -10.63 -13.87 -3.24 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140
|
|
O2(g) -47.82 -51.04 -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: 277.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.91e-02 liters/mole
|
|
P * Vm / RT: 0.57315 (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 = 2.151 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 495
|
|
Density (g/cm³) = 0.99654
|
|
Volume (L) = 1.05664
|
|
Viscosity (mPa s) = 0.38499
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 8.646e-04
|
|
Mass of water (kg) = 9.960e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.298e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 277.14
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 67
|
|
Total H = 1.105752e+02
|
|
Total O = 5.787410e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.646e-04 8.353e-04 -3.063 -3.078 -0.015 0.00
|
|
OH- 3.134e-10 3.023e-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) 1.866e-24
|
|
CH4 1.866e-24 1.866e-24 -23.729 -23.729 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- 8.646e-04 8.343e-04 -3.063 -3.079 -0.015 26.36
|
|
CO3-2 1.139e-10 9.872e-11 -9.944 -10.006 -0.062 -2.26
|
|
H(0) 2.439e-14
|
|
H2 1.219e-14 1.220e-14 -13.914 -13.914 0.000 28.45
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.973 -50.973 0.000 32.27
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 277 atm)
|
|
|
|
CH4(g) -20.55 -23.73 -3.18 CH4
|
|
CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441
|
|
H2(g) -10.66 -13.91 -3.25 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123
|
|
O2(g) -47.74 -50.97 -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: 0.61208 (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 = 3.065 Charge balance
|
|
pe = 2.230 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 509
|
|
Density (g/cm³) = 0.99835
|
|
Volume (L) = 1.05616
|
|
Viscosity (mPa s) = 0.38595
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 8.914e-04
|
|
Mass of water (kg) = 9.957e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.339e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 313.08
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 76
|
|
Total H = 1.105382e+02
|
|
Total O = 5.793600e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.914e-04 8.608e-04 -3.050 -3.065 -0.015 0.00
|
|
OH- 3.135e-10 3.022e-10 -9.504 -9.520 -0.016 -5.43
|
|
H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23
|
|
C(-4) 5.452e-25
|
|
CH4 5.452e-25 5.453e-25 -24.263 -24.263 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- 8.914e-04 8.598e-04 -3.050 -3.066 -0.016 26.50
|
|
CO3-2 1.180e-10 1.021e-10 -9.928 -9.991 -0.063 -1.94
|
|
H(0) 1.739e-14
|
|
H2 8.695e-15 8.697e-15 -14.061 -14.061 0.000 28.44
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.708 -50.708 0.000 32.18
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 313 atm)
|
|
|
|
CH4(g) -21.07 -24.26 -3.20 CH4
|
|
CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420
|
|
H2(g) -10.79 -14.06 -3.27 H2
|
|
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109
|
|
O2(g) -47.46 -50.71 -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 4.819e+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 = 3.050 Charge balance
|
|
pe = 2.295 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 525
|
|
Density (g/cm³) = 1.00048
|
|
Volume (L) = 1.05549
|
|
Viscosity (mPa s) = 0.38711
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 9.224e-04
|
|
Mass of water (kg) = 9.954e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.383e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 356.38
|
|
Electrical balance (eq) = -1.212e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 86
|
|
Total H = 1.105018e+02
|
|
Total O = 5.800454e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.224e-04 8.903e-04 -3.035 -3.050 -0.015 0.00
|
|
OH- 3.144e-10 3.029e-10 -9.502 -9.519 -0.016 -5.54
|
|
H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20
|
|
C(-4) 2.089e-25
|
|
CH4 2.089e-25 2.090e-25 -24.680 -24.680 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- 9.224e-04 8.892e-04 -3.035 -3.051 -0.016 26.67
|
|
CO3-2 1.231e-10 1.064e-10 -9.910 -9.973 -0.064 -1.57
|
|
H(0) 1.320e-14
|
|
H2 6.602e-15 6.603e-15 -14.180 -14.180 0.000 28.42
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.504 -50.504 0.000 32.08
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 356 atm)
|
|
|
|
CH4(g) -21.46 -24.68 -3.22 CH4
|
|
CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401
|
|
H2(g) -10.89 -14.18 -3.29 H2
|
|
H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096
|
|
O2(g) -47.23 -50.50 -3.27 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 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: 408.56 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 4.029e+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 1.431e+00 1.423e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.034 Charge balance
|
|
pe = 12.341 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 544
|
|
Density (g/cm³) = 1.00298
|
|
Volume (L) = 1.05459
|
|
Viscosity (mPa s) = 0.38850
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 9.585e-04
|
|
Mass of water (kg) = 9.951e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.431e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 408.56
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 122 (223 overall)
|
|
Total H = 1.104668e+02
|
|
Total O = 5.808036e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.585e-04 9.247e-04 -3.018 -3.034 -0.016 0.00
|
|
OH- 3.166e-10 3.048e-10 -9.500 -9.516 -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 -104.932 -104.932 0.000 39.00
|
|
C(4) 1.431e+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- 9.585e-04 9.235e-04 -3.018 -3.035 -0.016 26.86
|
|
CO3-2 1.295e-10 1.116e-10 -9.888 -9.952 -0.065 -1.13
|
|
H(0) 1.096e-34
|
|
H2 5.478e-35 5.479e-35 -34.261 -34.261 0.000 28.40
|
|
O(0) 8.268e-11
|
|
O2 4.134e-11 4.135e-11 -10.384 -10.384 0.000 31.97
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 409 atm)
|
|
|
|
CH4(g) -101.68 -104.93 -3.25 CH4
|
|
CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385
|
|
H2(g) -30.95 -34.26 -3.31 H2
|
|
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085
|
|
O2(g) -7.09 -10.38 -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: 471.44 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.80e-02 liters/mole
|
|
P * Vm / RT: 0.79276 (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 1.474e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.016 Charge balance
|
|
pe = 12.359 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 567
|
|
Density (g/cm³) = 1.00591
|
|
Volume (L) = 1.05341
|
|
Viscosity (mPa s) = 0.39018
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 1.001e-03
|
|
Mass of water (kg) = 9.948e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.481e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 471.44
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35 (136 overall)
|
|
Total H = 1.104339e+02
|
|
Total O = 5.816398e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.001e-03 9.647e-04 -3.000 -3.016 -0.016 0.00
|
|
OH- 3.203e-10 3.082e-10 -9.494 -9.511 -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 -104.948 -104.948 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- 1.001e-03 9.634e-04 -3.000 -3.016 -0.016 27.09
|
|
CO3-2 1.374e-10 1.181e-10 -9.862 -9.928 -0.066 -0.62
|
|
H(0) 1.034e-34
|
|
H2 5.169e-35 5.170e-35 -34.287 -34.286 0.000 28.38
|
|
O(0) 8.270e-11
|
|
O2 4.135e-11 4.136e-11 -10.384 -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: 547.25 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.59e-02 liters/mole
|
|
P * Vm / RT: 0.87960 (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 = 2.995 Charge balance
|
|
pe = 12.378 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 593
|
|
Density (g/cm³) = 1.00936
|
|
Volume (L) = 1.05188
|
|
Viscosity (mPa s) = 0.39221
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 1.050e-03
|
|
Mass of water (kg) = 9.945e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.535e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 547.25
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.104039e+02
|
|
Total O = 5.825586e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 0.00
|
|
OH- 3.262e-10 3.137e-10 -9.486 -9.504 -0.017 -6.01
|
|
H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -104.969 -104.969 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- 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 27.35
|
|
CO3-2 1.474e-10 1.263e-10 -9.832 -9.899 -0.067 -0.02
|
|
H(0) 9.645e-35
|
|
H2 4.822e-35 4.824e-35 -34.317 -34.317 0.000 28.36
|
|
O(0) 8.270e-11
|
|
O2 4.135e-11 4.136e-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: 638.75 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.40e-02 liters/mole
|
|
P * Vm / RT: 0.98348 (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 = 2.972 Charge balance
|
|
pe = 12.400 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 624
|
|
Density (g/cm³) = 1.01339
|
|
Volume (L) = 1.04992
|
|
Viscosity (mPa s) = 0.39467
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 1.108e-03
|
|
Mass of water (kg) = 9.943e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.593e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 638.75
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.103780e+02
|
|
Total O = 5.835630e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.108e-03 1.067e-03 -2.955 -2.972 -0.016 0.00
|
|
OH- 3.351e-10 3.220e-10 -9.475 -9.492 -0.017 -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 -104.996 -104.996 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- 1.108e-03 1.065e-03 -2.955 -2.973 -0.017 27.65
|
|
CO3-2 1.600e-10 1.367e-10 -9.796 -9.864 -0.068 0.66
|
|
H(0) 8.872e-35
|
|
H2 4.436e-35 4.437e-35 -34.353 -34.353 0.000 28.33
|
|
O(0) 8.272e-11
|
|
O2 4.136e-11 4.137e-11 -10.383 -10.383 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: 749.41 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.22e-02 liters/mole
|
|
P * Vm / RT: 1.10755 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.87 7.390e+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 = 2.946 Charge balance
|
|
pe = 12.424 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 660
|
|
Density (g/cm³) = 1.01812
|
|
Volume (L) = 1.04745
|
|
Viscosity (mPa s) = 0.39767
|
|
Activity of water = 0.974
|
|
Ionic strength (mol/kgw) = 1.177e-03
|
|
Mass of water (kg) = 9.941e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.653e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 749.41
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33 (134 overall)
|
|
Total H = 1.103572e+02
|
|
Total O = 5.846543e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.177e-03 1.132e-03 -2.929 -2.946 -0.017 0.00
|
|
OH- 3.482e-10 3.342e-10 -9.458 -9.476 -0.018 -6.45
|
|
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 -105.032 -105.032 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- 1.177e-03 1.131e-03 -2.929 -2.947 -0.017 27.99
|
|
CO3-2 1.762e-10 1.500e-10 -9.754 -9.824 -0.070 1.44
|
|
H(0) 8.024e-35
|
|
H2 4.012e-35 4.013e-35 -34.397 -34.397 0.000 28.29
|
|
O(0) 8.272e-11
|
|
O2 4.136e-11 4.137e-11 -10.383 -10.383 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 739.0 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: 883.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.06e-02 liters/mole
|
|
P * Vm / RT: 1.25587 (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 7.291e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.716e+00 1.706e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.917 Charge balance
|
|
pe = 12.450 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 704
|
|
Density (g/cm³) = 1.02365
|
|
Volume (L) = 1.04435
|
|
Viscosity (mPa s) = 0.40132
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 1.259e-03
|
|
Mass of water (kg) = 9.939e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.716e+00
|
|
Temperature (°C) = 75.00
|
|
Pressure (atm) = 883.67
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.103426e+02
|
|
Total O = 5.858312e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 0.00
|
|
OH- 3.673e-10 3.521e-10 -9.435 -9.453 -0.018 -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 -105.078 -105.077 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- 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 28.38
|
|
CO3-2 1.974e-10 1.673e-10 -9.705 -9.776 -0.072 2.33
|
|
H(0) 7.106e-35
|
|
H2 3.553e-35 3.554e-35 -34.449 -34.449 0.000 28.26
|
|
O(0) 8.273e-11
|
|
O2 4.137e-11 4.138e-11 -10.383 -10.383 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: 1047.32 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.91e-02 liters/mole
|
|
P * Vm / RT: 1.43380 (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 3.493e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.781e+00 1.771e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.885 Charge balance
|
|
pe = 12.480 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 75°C) = 756
|
|
Density (g/cm³) = 1.03011
|
|
Volume (L) = 1.04050
|
|
Viscosity (mPa s) = 0.40581
|
|
Activity of water = 0.972
|
|
Ionic strength (mol/kgw) = 1.357e-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) = 1047.32
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34 (135 overall)
|
|
Total H = 1.103356e+02
|
|
Total O = 5.870889e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.357e-03 1.303e-03 -2.867 -2.885 -0.018 0.00
|
|
OH- 3.950e-10 3.783e-10 -9.403 -9.422 -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 -105.136 -105.136 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- 1.357e-03 1.301e-03 -2.867 -2.886 -0.018 28.83
|
|
CO3-2 2.254e-10 1.903e-10 -9.647 -9.721 -0.074 3.34
|
|
H(0) 6.132e-35
|
|
H2 3.066e-35 3.067e-35 -34.513 -34.513 0.000 28.21
|
|
O(0) 8.274e-11
|
|
O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 30.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(348 K, 1047 atm)
|
|
|
|
CH4(g) -101.50 -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
|
|
Viscosity (mPa s) = 0.28158
|
|
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
|
|
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 = 3.544 Charge balance
|
|
pe = 9.305 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 206
|
|
Density (g/cm³) = 0.96086
|
|
Volume (L) = 1.05014
|
|
Viscosity (mPa s) = 0.28228
|
|
Activity of water = 0.996
|
|
Ionic strength (mol/kgw) = 2.920e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 1.217e-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 = 5.590969e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 2.920e-04 2.855e-04 -3.535 -3.544 -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 -87.982 -87.982 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- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 23.81
|
|
CO3-2 7.845e-11 7.159e-11 -10.105 -10.145 -0.040 -8.64
|
|
H(0) 1.525e-29
|
|
H2 7.627e-30 7.628e-30 -29.118 -29.118 0.000 28.56
|
|
O(0) 2.989e-15
|
|
O2 1.494e-15 1.494e-15 -14.826 -14.826 0.000 33.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 23 atm)
|
|
|
|
CH4(g) -84.96 -87.98 -3.02 CH4
|
|
CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939
|
|
H2(g) -26.01 -29.12 -3.11 H2
|
|
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877
|
|
O2(g) -11.70 -14.83 -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 4.046e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.416 Charge balance
|
|
pe = 2.060 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 273
|
|
Density (g/cm³) = 0.96303
|
|
Volume (L) = 1.05598
|
|
Viscosity (mPa s) = 0.28288
|
|
Activity of water = 0.993
|
|
Ionic strength (mol/kgw) = 3.941e-04
|
|
Mass of water (kg) = 9.991e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 4.049e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 44.15
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.109161e+02
|
|
Total O = 5.626718e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 3.941e-04 3.841e-04 -3.404 -3.416 -0.011 0.00
|
|
OH- 1.589e-09 1.547e-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) 1.776e-29
|
|
CH4 1.776e-29 1.776e-29 -28.751 -28.751 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- 3.941e-04 3.838e-04 -3.404 -3.416 -0.011 23.93
|
|
CO3-2 8.130e-11 7.316e-11 -10.090 -10.136 -0.046 -8.35
|
|
H(0) 8.372e-15
|
|
H2 4.186e-15 4.186e-15 -14.378 -14.378 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.323 -44.323 0.000 33.76
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 44 atm)
|
|
|
|
CH4(g) -25.72 -28.75 -3.03 CH4
|
|
CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888
|
|
H2(g) -11.26 -14.38 -3.12 H2
|
|
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779
|
|
O2(g) -41.19 -44.32 -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 = 3.348 Charge balance
|
|
pe = 9.623 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 316
|
|
Density (g/cm³) = 0.96489
|
|
Volume (L) = 1.06054
|
|
Viscosity (mPa s) = 0.28342
|
|
Activity of water = 0.991
|
|
Ionic strength (mol/kgw) = 4.610e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 5.538e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 63.31
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.108965e+02
|
|
Total O = 5.655464e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 4.610e-04 4.484e-04 -3.336 -3.348 -0.012 0.00
|
|
OH- 1.382e-09 1.343e-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 -88.598 -88.598 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- 4.610e-04 4.481e-04 -3.336 -3.349 -0.012 24.05
|
|
CO3-2 8.360e-11 7.462e-11 -10.078 -10.127 -0.049 -8.10
|
|
H(0) 8.388e-30
|
|
H2 4.194e-30 4.195e-30 -29.377 -29.377 0.000 28.54
|
|
O(0) 9.122e-15
|
|
O2 4.561e-15 4.562e-15 -14.341 -14.341 0.000 33.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 63 atm)
|
|
|
|
CH4(g) -85.56 -88.60 -3.04 CH4
|
|
CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844
|
|
H2(g) -26.25 -29.38 -3.13 H2
|
|
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695
|
|
O2(g) -11.20 -14.34 -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 6.732e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.306 Charge balance
|
|
pe = 9.528 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 346
|
|
Density (g/cm³) = 0.96649
|
|
Volume (L) = 1.06404
|
|
Viscosity (mPa s) = 0.28391
|
|
Activity of water = 0.989
|
|
Ionic strength (mol/kgw) = 5.093e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 6.740e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 81.00
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.108738e+02
|
|
Total O = 5.678324e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.093e-04 4.948e-04 -3.293 -3.306 -0.013 0.00
|
|
OH- 1.271e-09 1.233e-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 -87.422 -87.422 0.000 40.96
|
|
C(4) 6.740e-01
|
|
CO2 6.055e-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- 5.093e-04 4.944e-04 -3.293 -3.306 -0.013 24.15
|
|
CO3-2 8.560e-11 7.599e-11 -10.068 -10.119 -0.052 -7.87
|
|
H(0) 1.560e-29
|
|
H2 7.802e-30 7.803e-30 -29.108 -29.108 0.000 28.53
|
|
O(0) 2.547e-15
|
|
O2 1.274e-15 1.274e-15 -14.895 -14.895 0.000 33.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 81 atm)
|
|
|
|
CH4(g) -84.37 -87.42 -3.05 CH4
|
|
CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805
|
|
H2(g) -25.97 -29.11 -3.13 H2
|
|
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621
|
|
O2(g) -11.74 -14.89 -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 7.703e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.276 Charge balance
|
|
pe = 2.016 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 369
|
|
Density (g/cm³) = 0.96788
|
|
Volume (L) = 1.06668
|
|
Viscosity (mPa s) = 0.28436
|
|
Activity of water = 0.988
|
|
Ionic strength (mol/kgw) = 5.462e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 7.714e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 97.41
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.108478e+02
|
|
Total O = 5.696443e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.462e-04 5.301e-04 -3.263 -3.276 -0.013 0.00
|
|
OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33
|
|
H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71
|
|
C(-4) 8.959e-28
|
|
CH4 8.959e-28 8.960e-28 -27.048 -27.048 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- 5.462e-04 5.296e-04 -3.263 -3.276 -0.013 24.24
|
|
CO3-2 8.739e-11 7.727e-11 -10.059 -10.112 -0.053 -7.66
|
|
H(0) 1.857e-14
|
|
H2 9.286e-15 9.287e-15 -14.032 -14.032 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.060 -45.060 0.000 33.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 97 atm)
|
|
|
|
CH4(g) -23.99 -27.05 -3.06 CH4
|
|
CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771
|
|
H2(g) -10.89 -14.03 -3.14 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557
|
|
O2(g) -41.90 -45.06 -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 = 3.253 Charge balance
|
|
pe = 1.941 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 386
|
|
Density (g/cm³) = 0.96910
|
|
Volume (L) = 1.06867
|
|
Viscosity (mPa s) = 0.28479
|
|
Activity of water = 0.986
|
|
Ionic strength (mol/kgw) = 5.755e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 8.512e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 112.79
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.108184e+02
|
|
Total O = 5.710870e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.755e-04 5.581e-04 -3.240 -3.253 -0.013 0.00
|
|
OH- 1.155e-09 1.119e-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) 5.827e-27
|
|
CH4 5.827e-27 5.827e-27 -26.235 -26.235 0.000 40.93
|
|
C(4) 8.512e-01
|
|
CO2 7.471e-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- 5.755e-04 5.576e-04 -3.240 -3.254 -0.014 24.33
|
|
CO3-2 8.902e-11 7.849e-11 -10.050 -10.105 -0.055 -7.47
|
|
H(0) 2.872e-14
|
|
H2 1.436e-14 1.436e-14 -13.843 -13.843 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.451 -45.451 0.000 33.54
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 113 atm)
|
|
|
|
CH4(g) -23.17 -26.23 -3.07 CH4
|
|
CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741
|
|
H2(g) -10.70 -13.84 -3.15 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501
|
|
O2(g) -42.28 -45.45 -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 9.180e-01 9.161e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.236 Charge balance
|
|
pe = 1.889 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 400
|
|
Density (g/cm³) = 0.97021
|
|
Volume (L) = 1.07015
|
|
Viscosity (mPa s) = 0.28519
|
|
Activity of water = 0.985
|
|
Ionic strength (mol/kgw) = 5.997e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 9.180e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 127.46
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.107856e+02
|
|
Total O = 5.722497e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 5.997e-04 5.813e-04 -3.222 -3.236 -0.014 0.00
|
|
OH- 1.122e-09 1.086e-09 -8.950 -8.964 -0.014 -6.46
|
|
H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68
|
|
C(-4) 2.189e-26
|
|
CH4 2.189e-26 2.190e-26 -25.660 -25.660 0.000 40.91
|
|
C(4) 9.180e-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- 5.997e-04 5.807e-04 -3.222 -3.236 -0.014 24.41
|
|
CO3-2 9.057e-11 7.966e-11 -10.043 -10.099 -0.056 -7.29
|
|
H(0) 3.896e-14
|
|
H2 1.948e-14 1.948e-14 -13.710 -13.710 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.728 -45.728 0.000 33.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 127 atm)
|
|
|
|
CH4(g) -22.58 -25.66 -3.08 CH4
|
|
CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714
|
|
H2(g) -10.56 -13.71 -3.15 H2
|
|
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451
|
|
O2(g) -42.55 -45.73 -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 = 3.221 Charge balance
|
|
pe = 1.824 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 413
|
|
Density (g/cm³) = 0.97124
|
|
Volume (L) = 1.07126
|
|
Viscosity (mPa s) = 0.28558
|
|
Activity of water = 0.985
|
|
Ionic strength (mol/kgw) = 6.205e-04
|
|
Mass of water (kg) = 9.976e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 9.752e-01
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 141.77
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.107494e+02
|
|
Total O = 5.732053e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.205e-04 6.012e-04 -3.207 -3.221 -0.014 0.00
|
|
OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51
|
|
H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67
|
|
C(-4) 9.904e-26
|
|
CH4 9.904e-26 9.905e-26 -25.004 -25.004 0.000 40.89
|
|
C(4) 9.752e-01
|
|
CO2 8.428e-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- 6.205e-04 6.006e-04 -3.207 -3.221 -0.014 24.49
|
|
CO3-2 9.206e-11 8.081e-11 -10.036 -10.093 -0.057 -7.11
|
|
H(0) 5.556e-14
|
|
H2 2.778e-14 2.778e-14 -13.556 -13.556 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.048 -46.048 0.000 33.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 142 atm)
|
|
|
|
CH4(g) -21.92 -25.00 -3.09 CH4
|
|
CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689
|
|
H2(g) -10.40 -13.56 -3.16 H2
|
|
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407
|
|
O2(g) -42.87 -46.05 -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 = 3.208 Charge balance
|
|
pe = 1.845 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 423
|
|
Density (g/cm³) = 0.97222
|
|
Volume (L) = 1.07208
|
|
Viscosity (mPa s) = 0.28597
|
|
Activity of water = 0.984
|
|
Ionic strength (mol/kgw) = 6.392e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.026e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 156.12
|
|
Electrical balance (eq) = -1.216e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.107098e+02
|
|
Total O = 5.740115e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.392e-04 6.190e-04 -3.194 -3.208 -0.014 0.00
|
|
OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57
|
|
H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66
|
|
C(-4) 8.725e-26
|
|
CH4 8.725e-26 8.726e-26 -25.059 -25.059 0.000 40.88
|
|
C(4) 1.026e+00
|
|
CO2 8.812e-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- 6.392e-04 6.184e-04 -3.194 -3.209 -0.014 24.57
|
|
CO3-2 9.355e-11 8.197e-11 -10.029 -10.086 -0.057 -6.94
|
|
H(0) 5.275e-14
|
|
H2 2.637e-14 2.638e-14 -13.579 -13.579 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.014 -46.014 0.000 33.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 156 atm)
|
|
|
|
CH4(g) -21.96 -25.06 -3.09 CH4
|
|
CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666
|
|
H2(g) -10.42 -13.58 -3.16 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368
|
|
O2(g) -42.83 -46.01 -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 = 1.796 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 434
|
|
Density (g/cm³) = 0.97320
|
|
Volume (L) = 1.07268
|
|
Viscosity (mPa s) = 0.28637
|
|
Activity of water = 0.983
|
|
Ionic strength (mol/kgw) = 6.566e-04
|
|
Mass of water (kg) = 9.969e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.072e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 170.91
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.106671e+02
|
|
Total O = 5.747138e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00
|
|
OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63
|
|
H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64
|
|
C(-4) 2.742e-25
|
|
CH4 2.742e-25 2.743e-25 -24.562 -24.562 0.000 40.86
|
|
C(4) 1.072e+00
|
|
CO2 9.159e-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- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.65
|
|
CO3-2 9.508e-11 8.318e-11 -10.022 -10.080 -0.058 -6.76
|
|
H(0) 6.891e-14
|
|
H2 3.446e-14 3.446e-14 -13.463 -13.463 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.258 -46.258 0.000 33.36
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 171 atm)
|
|
|
|
CH4(g) -21.46 -24.56 -3.10 CH4
|
|
CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645
|
|
H2(g) -10.29 -13.46 -3.17 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332
|
|
O2(g) -43.06 -46.26 -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 = 3.186 Charge balance
|
|
pe = 1.849 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 443
|
|
Density (g/cm³) = 0.97420
|
|
Volume (L) = 1.07311
|
|
Viscosity (mPa s) = 0.28679
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 6.734e-04
|
|
Mass of water (kg) = 9.965e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.116e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 186.59
|
|
Electrical balance (eq) = -1.215e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.106214e+02
|
|
Total O = 5.753479e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.734e-04 6.517e-04 -3.172 -3.186 -0.014 0.00
|
|
OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69
|
|
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63
|
|
C(-4) 1.283e-25
|
|
CH4 1.283e-25 1.283e-25 -24.892 -24.892 0.000 40.84
|
|
C(4) 1.116e+00
|
|
CO2 9.484e-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- 6.734e-04 6.511e-04 -3.172 -3.186 -0.015 24.73
|
|
CO3-2 9.670e-11 8.448e-11 -10.015 -10.073 -0.059 -6.58
|
|
H(0) 5.594e-14
|
|
H2 2.797e-14 2.798e-14 -13.553 -13.553 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.089 -46.089 0.000 33.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 187 atm)
|
|
|
|
CH4(g) -21.78 -24.89 -3.11 CH4
|
|
CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624
|
|
H2(g) -10.38 -13.55 -3.18 H2
|
|
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300
|
|
O2(g) -42.89 -46.09 -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 = 3.175 Charge balance
|
|
pe = 1.832 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 453
|
|
Density (g/cm³) = 0.97525
|
|
Volume (L) = 1.07339
|
|
Viscosity (mPa s) = 0.28725
|
|
Activity of water = 0.982
|
|
Ionic strength (mol/kgw) = 6.903e-04
|
|
Mass of water (kg) = 9.960e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.158e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 203.65
|
|
Electrical balance (eq) = -1.214e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.105729e+02
|
|
Total O = 5.759422e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 6.903e-04 6.678e-04 -3.161 -3.175 -0.014 0.00
|
|
OH- 1.040e-09 1.005e-09 -8.983 -8.998 -0.015 -6.75
|
|
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62
|
|
C(-4) 2.155e-25
|
|
CH4 2.155e-25 2.156e-25 -24.666 -24.666 0.000 40.82
|
|
C(4) 1.158e+00
|
|
CO2 9.797e-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- 6.903e-04 6.671e-04 -3.161 -3.176 -0.015 24.82
|
|
CO3-2 9.847e-11 8.590e-11 -10.007 -10.066 -0.059 -6.38
|
|
H(0) 6.252e-14
|
|
H2 3.126e-14 3.126e-14 -13.505 -13.505 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.199 -46.199 0.000 33.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 204 atm)
|
|
|
|
CH4(g) -21.54 -24.67 -3.12 CH4
|
|
CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603
|
|
H2(g) -10.32 -13.50 -3.18 H2
|
|
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271
|
|
O2(g) -42.99 -46.20 -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 = 1.850 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 463
|
|
Density (g/cm³) = 0.97639
|
|
Volume (L) = 1.07355
|
|
Viscosity (mPa s) = 0.28776
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 7.077e-04
|
|
Mass of water (kg) = 9.956e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.201e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 222.60
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.105220e+02
|
|
Total O = 5.765197e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.077e-04 6.844e-04 -3.150 -3.165 -0.015 0.00
|
|
OH- 1.031e-09 9.955e-10 -8.987 -9.002 -0.015 -6.83
|
|
H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60
|
|
C(-4) 1.890e-25
|
|
CH4 1.890e-25 1.890e-25 -24.724 -24.724 0.000 40.80
|
|
C(4) 1.201e+00
|
|
CO2 1.011e+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- 7.077e-04 6.837e-04 -3.150 -3.165 -0.015 24.92
|
|
CO3-2 1.004e-10 8.750e-11 -9.998 -10.058 -0.060 -6.16
|
|
H(0) 5.932e-14
|
|
H2 2.966e-14 2.967e-14 -13.528 -13.528 0.000 28.47
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.168 -46.168 0.000 33.21
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 223 atm)
|
|
|
|
CH4(g) -21.59 -24.72 -3.13 CH4
|
|
CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583
|
|
H2(g) -10.34 -13.53 -3.19 H2
|
|
H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245
|
|
O2(g) -42.95 -46.17 -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: 244.02 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 = 1.840 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 474
|
|
Density (g/cm³) = 0.97763
|
|
Volume (L) = 1.07359
|
|
Viscosity (mPa s) = 0.28833
|
|
Activity of water = 0.981
|
|
Ionic strength (mol/kgw) = 7.261e-04
|
|
Mass of water (kg) = 9.951e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.244e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 244.02
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 37
|
|
Total H = 1.104690e+02
|
|
Total O = 5.770992e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.261e-04 7.020e-04 -3.139 -3.154 -0.015 0.00
|
|
OH- 1.024e-09 9.879e-10 -8.990 -9.005 -0.015 -6.91
|
|
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58
|
|
C(-4) 2.769e-25
|
|
CH4 2.769e-25 2.769e-25 -24.558 -24.558 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- 7.261e-04 7.012e-04 -3.139 -3.154 -0.015 25.03
|
|
CO3-2 1.027e-10 8.933e-11 -9.988 -10.049 -0.061 -5.92
|
|
H(0) 6.392e-14
|
|
H2 3.196e-14 3.197e-14 -13.495 -13.495 0.000 28.46
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.249 -46.249 0.000 33.15
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 244 atm)
|
|
|
|
CH4(g) -21.41 -24.56 -3.14 CH4
|
|
CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563
|
|
H2(g) -10.30 -13.50 -3.20 H2
|
|
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221
|
|
O2(g) -43.02 -46.25 -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 = 3.142 Charge balance
|
|
pe = 1.755 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 485
|
|
Density (g/cm³) = 0.97902
|
|
Volume (L) = 1.07352
|
|
Viscosity (mPa s) = 0.28899
|
|
Activity of water = 0.980
|
|
Ionic strength (mol/kgw) = 7.459e-04
|
|
Mass of water (kg) = 9.946e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 1.288e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 268.56
|
|
Electrical balance (eq) = -1.211e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.104146e+02
|
|
Total O = 5.776968e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.459e-04 7.209e-04 -3.127 -3.142 -0.015 0.00
|
|
OH- 1.018e-09 9.817e-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) 1.641e-24
|
|
CH4 1.641e-24 1.641e-24 -23.785 -23.785 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- 7.459e-04 7.201e-04 -3.127 -3.143 -0.015 25.15
|
|
CO3-2 1.053e-10 9.145e-11 -9.978 -10.039 -0.061 -5.65
|
|
H(0) 9.751e-14
|
|
H2 4.875e-14 4.876e-14 -13.312 -13.312 0.000 28.45
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.635 -46.635 0.000 33.08
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 269 atm)
|
|
|
|
CH4(g) -20.63 -23.78 -3.16 CH4
|
|
CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544
|
|
H2(g) -10.10 -13.31 -3.21 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199
|
|
O2(g) -43.39 -46.63 -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 1.327e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.130 Charge balance
|
|
pe = 1.795 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 497
|
|
Density (g/cm³) = 0.98059
|
|
Volume (L) = 1.07333
|
|
Viscosity (mPa s) = 0.28974
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 7.676e-04
|
|
Mass of water (kg) = 9.941e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.334e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 296.94
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 63
|
|
Total H = 1.103592e+02
|
|
Total O = 5.783264e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.676e-04 7.415e-04 -3.115 -3.130 -0.015 0.00
|
|
OH- 1.013e-09 9.773e-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) 9.754e-25
|
|
CH4 9.754e-25 9.756e-25 -24.011 -24.011 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- 7.676e-04 7.407e-04 -3.115 -3.130 -0.015 25.29
|
|
CO3-2 1.084e-10 9.394e-11 -9.965 -10.027 -0.062 -5.34
|
|
H(0) 8.350e-14
|
|
H2 4.175e-14 4.176e-14 -13.379 -13.379 0.000 28.44
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.522 -46.522 0.000 33.00
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 297 atm)
|
|
|
|
CH4(g) -20.84 -24.01 -3.18 CH4
|
|
CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525
|
|
H2(g) -10.16 -13.38 -3.22 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179
|
|
O2(g) -43.27 -46.52 -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: 329.97 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.26e-02 liters/mole
|
|
P * Vm / RT: 0.67434 (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 3.544e-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 = 1.787 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 511
|
|
Density (g/cm³) = 0.98238
|
|
Volume (L) = 1.07300
|
|
Viscosity (mPa s) = 0.29062
|
|
Activity of water = 0.979
|
|
Ionic strength (mol/kgw) = 7.916e-04
|
|
Mass of water (kg) = 9.936e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.383e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 329.97
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 70
|
|
Total H = 1.103035e+02
|
|
Total O = 5.790005e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 7.916e-04 7.644e-04 -3.101 -3.117 -0.015 0.00
|
|
OH- 1.011e-09 9.749e-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) 1.444e-24
|
|
CH4 1.444e-24 1.444e-24 -23.840 -23.840 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- 7.916e-04 7.635e-04 -3.101 -3.117 -0.016 25.46
|
|
CO3-2 1.120e-10 9.689e-11 -9.951 -10.014 -0.063 -4.98
|
|
H(0) 8.958e-14
|
|
H2 4.479e-14 4.480e-14 -13.349 -13.349 0.000 28.43
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.608 -46.608 0.000 32.91
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 330 atm)
|
|
|
|
CH4(g) -20.65 -23.84 -3.19 CH4
|
|
CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507
|
|
H2(g) -10.12 -13.35 -3.23 H2
|
|
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161
|
|
O2(g) -43.34 -46.61 -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 3.544e-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 = 1.799 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 526
|
|
Density (g/cm³) = 0.98441
|
|
Volume (L) = 1.07253
|
|
Viscosity (mPa s) = 0.29164
|
|
Activity of water = 0.978
|
|
Ionic strength (mol/kgw) = 8.184e-04
|
|
Mass of water (kg) = 9.931e-01
|
|
Total alkalinity (eq/kg) = 1.218e-09
|
|
Total CO2 (mol/kg) = 1.434e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 368.63
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 77
|
|
Total H = 1.102484e+02
|
|
Total O = 5.797304e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.184e-04 7.899e-04 -3.087 -3.102 -0.015 0.00
|
|
OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.34
|
|
H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48
|
|
C(-4) 1.481e-24
|
|
CH4 1.481e-24 1.481e-24 -23.830 -23.830 0.000 40.65
|
|
C(4) 1.434e+00
|
|
CO2 1.177e+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- 8.184e-04 7.890e-04 -3.087 -3.103 -0.016 25.64
|
|
CO3-2 1.163e-10 1.004e-10 -9.935 -9.998 -0.064 -4.58
|
|
H(0) 8.736e-14
|
|
H2 4.368e-14 4.369e-14 -13.360 -13.360 0.000 28.41
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.615 -46.615 0.000 32.81
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 369 atm)
|
|
|
|
CH4(g) -20.61 -23.83 -3.22 CH4
|
|
CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491
|
|
H2(g) -10.11 -13.36 -3.25 H2
|
|
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145
|
|
O2(g) -43.33 -46.62 -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: 414.00 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.58e-02 liters/mole
|
|
P * Vm / RT: 0.75401 (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 = 1.822 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 544
|
|
Density (g/cm³) = 0.98675
|
|
Volume (L) = 1.07187
|
|
Viscosity (mPa s) = 0.29284
|
|
Activity of water = 0.977
|
|
Ionic strength (mol/kgw) = 8.487e-04
|
|
Mass of water (kg) = 9.926e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.489e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 414.00
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 85
|
|
Total H = 1.101946e+02
|
|
Total O = 5.805267e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.487e-04 8.187e-04 -3.071 -3.087 -0.016 0.00
|
|
OH- 1.016e-09 9.781e-10 -8.993 -9.010 -0.016 -7.50
|
|
H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44
|
|
C(-4) 1.248e-24
|
|
CH4 1.248e-24 1.248e-24 -23.904 -23.904 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- 8.487e-04 8.177e-04 -3.071 -3.087 -0.016 25.85
|
|
CO3-2 1.214e-10 1.047e-10 -9.916 -9.980 -0.065 -4.12
|
|
H(0) 8.078e-14
|
|
H2 4.039e-14 4.040e-14 -13.394 -13.394 0.000 28.40
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.582 -46.582 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 414 atm)
|
|
|
|
CH4(g) -20.66 -23.90 -3.24 CH4
|
|
CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477
|
|
H2(g) -10.13 -13.39 -3.27 H2
|
|
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131
|
|
O2(g) -43.28 -46.58 -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: 0.80760 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.566e+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 = 3.070 Charge balance
|
|
pe = 1.820 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 563
|
|
Density (g/cm³) = 0.98942
|
|
Volume (L) = 1.07102
|
|
Viscosity (mPa s) = 0.29424
|
|
Activity of water = 0.976
|
|
Ionic strength (mol/kgw) = 8.829e-04
|
|
Mass of water (kg) = 9.922e-01
|
|
Total alkalinity (eq/kg) = 1.219e-09
|
|
Total CO2 (mol/kg) = 1.546e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 467.40
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 95
|
|
Total H = 1.101431e+02
|
|
Total O = 5.813993e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 8.829e-04 8.513e-04 -3.054 -3.070 -0.016 0.00
|
|
OH- 1.024e-09 9.852e-10 -8.990 -9.006 -0.017 -7.67
|
|
H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40
|
|
C(-4) 1.728e-24
|
|
CH4 1.728e-24 1.728e-24 -23.762 -23.762 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- 8.829e-04 8.503e-04 -3.054 -3.070 -0.016 26.09
|
|
CO3-2 1.277e-10 1.098e-10 -9.894 -9.959 -0.066 -3.59
|
|
H(0) 8.416e-14
|
|
H2 4.208e-14 4.209e-14 -13.376 -13.376 0.000 28.38
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.657 -46.657 0.000 32.56
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 467 atm)
|
|
|
|
CH4(g) -20.49 -23.76 -3.27 CH4
|
|
CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465
|
|
H2(g) -10.09 -13.38 -3.29 H2
|
|
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119
|
|
O2(g) -43.33 -46.66 -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: 530.35 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.03e-02 liters/mole
|
|
P * Vm / RT: 0.87191 (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 = 3.051 Charge balance
|
|
pe = 1.790 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 586
|
|
Density (g/cm³) = 0.99250
|
|
Volume (L) = 1.06991
|
|
Viscosity (mPa s) = 0.29588
|
|
Activity of water = 0.975
|
|
Ionic strength (mol/kgw) = 9.220e-04
|
|
Mass of water (kg) = 9.917e-01
|
|
Total alkalinity (eq/kg) = 1.220e-09
|
|
Total CO2 (mol/kg) = 1.607e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 530.35
|
|
Electrical balance (eq) = -1.210e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 38 (139 overall)
|
|
Total H = 1.100951e+02
|
|
Total O = 5.823576e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.220e-04 8.885e-04 -3.035 -3.051 -0.016 0.00
|
|
OH- 1.037e-09 9.976e-10 -8.984 -9.001 -0.017 -7.86
|
|
H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35
|
|
C(-4) 4.003e-24
|
|
CH4 4.003e-24 4.004e-24 -23.398 -23.397 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- 9.220e-04 8.873e-04 -3.035 -3.052 -0.017 26.36
|
|
CO3-2 1.353e-10 1.160e-10 -9.869 -9.935 -0.067 -2.99
|
|
H(0) 9.914e-14
|
|
H2 4.957e-14 4.958e-14 -13.305 -13.305 0.000 28.35
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.846 -46.846 0.000 32.41
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 530 atm)
|
|
|
|
CH4(g) -20.09 -23.40 -3.31 CH4
|
|
CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456
|
|
H2(g) -9.99 -13.30 -3.31 H2
|
|
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108
|
|
O2(g) -43.49 -46.85 -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: 604.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.80e-02 liters/mole
|
|
P * Vm / RT: 0.94841 (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 = 3.031 Charge balance
|
|
pe = 1.764 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 611
|
|
Density (g/cm³) = 0.99605
|
|
Volume (L) = 1.06852
|
|
Viscosity (mPa s) = 0.29782
|
|
Activity of water = 0.974
|
|
Ionic strength (mol/kgw) = 9.668e-04
|
|
Mass of water (kg) = 9.913e-01
|
|
Total alkalinity (eq/kg) = 1.214e-09
|
|
Total CO2 (mol/kg) = 1.672e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 604.71
|
|
Electrical balance (eq) = -1.204e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 139 (240 overall)
|
|
Total H = 1.100517e+02
|
|
Total O = 5.834105e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 9.668e-04 9.310e-04 -3.015 -3.031 -0.016 0.00
|
|
OH- 1.058e-09 1.017e-09 -8.975 -8.993 -0.017 -8.07
|
|
H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29
|
|
C(-4) 8.886e-24
|
|
CH4 8.886e-24 8.888e-24 -23.051 -23.051 0.000 40.42
|
|
C(4) 1.672e+00
|
|
CO2 1.339e+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- 9.668e-04 9.298e-04 -3.015 -3.032 -0.017 26.67
|
|
CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -2.30
|
|
H(0) 1.147e-13
|
|
H2 5.737e-14 5.738e-14 -13.241 -13.241 0.000 28.33
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -47.029 -47.029 0.000 32.23
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 605 atm)
|
|
|
|
CH4(g) -19.70 -23.05 -3.35 CH4
|
|
CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452
|
|
H2(g) -9.90 -13.24 -3.34 H2
|
|
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099
|
|
O2(g) -43.64 -47.03 -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: 692.70 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.59e-02 liters/mole
|
|
P * Vm / RT: 1.03894 (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 9.328e-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 = 3.009 Charge balance
|
|
pe = 11.341 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 640
|
|
Density (g/cm³) = 1.00012
|
|
Volume (L) = 1.06679
|
|
Viscosity (mPa s) = 0.30011
|
|
Activity of water = 0.973
|
|
Ionic strength (mol/kgw) = 1.018e-03
|
|
Mass of water (kg) = 9.910e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.740e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 692.70
|
|
Electrical balance (eq) = -1.204e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 65 (166 overall)
|
|
Total H = 1.100142e+02
|
|
Total O = 5.845661e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.018e-03 9.800e-04 -2.992 -3.009 -0.017 0.00
|
|
OH- 1.089e-09 1.045e-09 -8.963 -8.981 -0.018 -8.32
|
|
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.529 -99.529 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- 1.018e-03 9.786e-04 -2.992 -3.009 -0.017 27.02
|
|
CO3-2 1.561e-10 1.331e-10 -9.807 -9.876 -0.069 -1.53
|
|
H(0) 8.197e-33
|
|
H2 4.099e-33 4.100e-33 -32.387 -32.387 0.000 28.30
|
|
O(0) 3.158e-09
|
|
O2 1.579e-09 1.580e-09 -8.802 -8.801 0.000 32.04
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 693 atm)
|
|
|
|
CH4(g) -96.13 -99.53 -3.40 CH4
|
|
CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452
|
|
H2(g) -29.01 -32.39 -3.38 H2
|
|
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091
|
|
O2(g) -5.37 -8.80 -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: 797.06 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.40e-02 liters/mole
|
|
P * Vm / RT: 1.14576 (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 1.796e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.984 Charge balance
|
|
pe = 11.364 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 674
|
|
Density (g/cm³) = 1.00480
|
|
Volume (L) = 1.06465
|
|
Viscosity (mPa s) = 0.30281
|
|
Activity of water = 0.972
|
|
Ionic strength (mol/kgw) = 1.078e-03
|
|
Mass of water (kg) = 9.907e-01
|
|
Total alkalinity (eq/kg) = 1.215e-09
|
|
Total CO2 (mol/kg) = 1.812e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 797.06
|
|
Electrical balance (eq) = -1.204e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36 (137 overall)
|
|
Total H = 1.099840e+02
|
|
Total O = 5.858319e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.078e-03 1.036e-03 -2.967 -2.984 -0.017 0.00
|
|
OH- 1.132e-09 1.086e-09 -8.946 -8.964 -0.018 -8.59
|
|
H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.559 -99.559 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- 1.078e-03 1.035e-03 -2.967 -2.985 -0.018 27.42
|
|
CO3-2 1.706e-10 1.450e-10 -9.768 -9.839 -0.071 -0.67
|
|
H(0) 7.503e-33
|
|
H2 3.751e-33 3.752e-33 -32.426 -32.426 0.000 28.27
|
|
O(0) 3.159e-09
|
|
O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 797 atm)
|
|
|
|
CH4(g) -96.10 -99.56 -3.46 CH4
|
|
CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459
|
|
H2(g) -29.01 -32.43 -3.42 H2
|
|
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085
|
|
O2(g) -5.33 -8.80 -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: 921.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.23e-02 liters/mole
|
|
P * Vm / RT: 1.27174 (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 = 2.958 Charge balance
|
|
pe = 11.389 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 713
|
|
Density (g/cm³) = 1.01017
|
|
Volume (L) = 1.06205
|
|
Viscosity (mPa s) = 0.30601
|
|
Activity of water = 0.971
|
|
Ionic strength (mol/kgw) = 1.147e-03
|
|
Mass of water (kg) = 9.905e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.888e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 921.15
|
|
Electrical balance (eq) = -1.204e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 44 (145 overall)
|
|
Total H = 1.099625e+02
|
|
Total O = 5.872141e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.147e-03 1.102e-03 -2.940 -2.958 -0.017 0.00
|
|
OH- 1.194e-09 1.144e-09 -8.923 -8.941 -0.018 -8.89
|
|
H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.597 -99.597 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- 1.147e-03 1.100e-03 -2.940 -2.958 -0.018 27.86
|
|
CO3-2 1.888e-10 1.599e-10 -9.724 -9.796 -0.072 0.29
|
|
H(0) 6.757e-33
|
|
H2 3.379e-33 3.379e-33 -32.471 -32.471 0.000 28.24
|
|
O(0) 3.160e-09
|
|
O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.59
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 921 atm)
|
|
|
|
CH4(g) -96.07 -99.60 -3.53 CH4
|
|
CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474
|
|
H2(g) -29.00 -32.47 -3.47 H2
|
|
H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081
|
|
O2(g) -5.27 -8.80 -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: 1069.23 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.07e-02 liters/mole
|
|
P * Vm / RT: 1.42047 (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 5.633e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.967e+00 1.948e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.929 Charge balance
|
|
pe = 11.416 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 758
|
|
Density (g/cm³) = 1.01630
|
|
Volume (L) = 1.05892
|
|
Viscosity (mPa s) = 0.30979
|
|
Activity of water = 0.970
|
|
Ionic strength (mol/kgw) = 1.228e-03
|
|
Mass of water (kg) = 9.904e-01
|
|
Total alkalinity (eq/kg) = 1.216e-09
|
|
Total CO2 (mol/kg) = 1.967e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 1069.23
|
|
Electrical balance (eq) = -1.205e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 37 (138 overall)
|
|
Total H = 1.099512e+02
|
|
Total O = 5.887174e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.228e-03 1.179e-03 -2.911 -2.929 -0.018 0.00
|
|
OH- 1.282e-09 1.227e-09 -8.892 -8.911 -0.019 -9.21
|
|
H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.644 -99.644 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- 1.228e-03 1.177e-03 -2.911 -2.929 -0.018 28.34
|
|
CO3-2 2.122e-10 1.790e-10 -9.673 -9.747 -0.074 1.36
|
|
H(0) 5.967e-33
|
|
H2 2.984e-33 2.985e-33 -32.525 -32.525 0.000 28.20
|
|
O(0) 3.160e-09
|
|
O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.32
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 1069 atm)
|
|
|
|
CH4(g) -96.03 -99.64 -3.61 CH4
|
|
CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500
|
|
H2(g) -29.00 -32.53 -3.53 H2
|
|
H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078
|
|
O2(g) -5.21 -8.80 -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: 1246.74 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.92e-02 liters/mole
|
|
P * Vm / RT: 1.59663 (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 -2.391e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.049e+00 2.029e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.897 Charge balance
|
|
pe = 11.445 Adjusted to redox equilibrium
|
|
Specific Conductance (µS/cm, 100°C) = 810
|
|
Density (g/cm³) = 1.02323
|
|
Volume (L) = 1.05524
|
|
Viscosity (mPa s) = 0.31423
|
|
Activity of water = 0.969
|
|
Ionic strength (mol/kgw) = 1.323e-03
|
|
Mass of water (kg) = 9.904e-01
|
|
Total alkalinity (eq/kg) = 1.217e-09
|
|
Total CO2 (mol/kg) = 2.049e+00
|
|
Temperature (°C) = 100.00
|
|
Pressure (atm) = 1246.74
|
|
Electrical balance (eq) = -1.205e-09
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 42 (143 overall)
|
|
Total H = 1.099517e+02
|
|
Total O = 5.903436e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
|
|
|
H+ 1.323e-03 1.268e-03 -2.879 -2.897 -0.018 0.00
|
|
OH- 1.409e-09 1.347e-09 -8.851 -8.871 -0.019 -9.57
|
|
H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.703 -99.703 0.000 39.91
|
|
C(4) 2.049e+00
|
|
CO2 1.583e+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- 1.323e-03 1.266e-03 -2.879 -2.898 -0.019 28.88
|
|
CO3-2 2.428e-10 2.039e-10 -9.615 -9.691 -0.076 2.54
|
|
H(0) 5.145e-33
|
|
H2 2.573e-33 2.573e-33 -32.590 -32.589 0.000 28.16
|
|
O(0) 3.160e-09
|
|
O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.03
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI** log IAP log K(373 K, 1247 atm)
|
|
|
|
CH4(g) -95.99 -99.70 -3.71 CH4
|
|
CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541
|
|
H2(g) -28.99 -32.59 -3.60 H2
|
|
H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076
|
|
O2(g) -5.14 -8.80 -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.
|
|
------------------------------------
|
|
|