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10248 lines
412 KiB
Plaintext
10248 lines
412 KiB
Plaintext
Input file: ex22
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Output file: ex22.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Compare experimental CO2 solubilities at high CO2 pressure with
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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 - 100 oC
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-plot_csv_file co2.dat
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-axis_titles "Pressure / atm" "CO2 / (mol/kgw)"
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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 - 100 oC
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-headings 25.oC
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-axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm"
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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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Compare experimental CO2 solubilities at high CO2 pressure with
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Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1.
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Pure water
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----------------------------Description of solution----------------------------
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pH = 7.000
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pe = 4.000
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Specific Conductance (uS/cm, 25 oC) = 0
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Density (g/cm3) = 0.99704
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Activity of water = 1.000
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Ionic strength = 1.002e-007
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 2.208e-010
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Total carbon (mol/kg) = 0.000e+000
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Total CO2 (mol/kg) = 0.000e+000
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -2.208e-010
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
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Iterations = 0
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Total H = 1.110124e+002
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Total O = 5.550622e+001
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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- 1.003e-007 1.002e-007 -6.999 -6.999 -0.000 -4.11
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H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00
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H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07
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H(0) 1.416e-025
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H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61
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O(0) 0.000e+000
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O2 0.000e+000 0.000e+000 -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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-----------------------------------------
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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+000 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+000 liters
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Molar volume: 7.78e+002 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+000 1.000 0.000e+000 0.000e+000 0.000e+000
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H2O(g) -1.50 3.143e-002 1.000 0.000e+000 1.285e-003 1.285e-003
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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 = -1.262 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 0
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Density (g/cm3) = 0.99700
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Activity of water = 1.000
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Ionic strength = 1.001e-007
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 2.208e-010
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Total carbon (mol/kg) = 0.000e+000
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Total CO2 (mol/kg) = 0.000e+000
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Temperature (deg C) = 25.00
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Pressure (atm) = 0.03
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Electrical balance (eq) = -2.208e-010
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
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Iterations = 13
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Total H = 1.110099e+002
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Total O = 5.550493e+001
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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- 1.003e-007 1.002e-007 -6.999 -6.999 -0.000 -4.11
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H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00
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H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
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H(0) 4.725e-015
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H2 2.363e-015 2.363e-015 -14.627 -14.627 0.000 28.61
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O(0) 0.000e+000
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O2 0.000e+000 0.000e+000 -63.127 -63.127 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) -11.53 -14.63 -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) -60.23 -63.13 -2.89 O2
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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+000 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: 13.20 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+000 liters
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Molar volume: 1.71e+000 liters/mole
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P * Vm / RT: 0.92376 (Compressibility Factor Z)
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Moles in gas
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----------------------------------
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Component log P P phi Initial Final Delta
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CO2(g) 1.12 1.316e+001 0.928 0.000e+000 5.825e-001 5.825e-001
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H2O(g) -1.45 3.584e-002 0.878 1.285e-003 1.586e-003 3.006e-004
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 4.175e-001 4.175e-001
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----------------------------Description of solution----------------------------
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pH = 3.365 Charge balance
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pe = 2.369 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 171
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Density (g/cm3) = 1.00328
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Activity of water = 0.993
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Ionic strength = 4.420e-004
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 2.202e-010
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Total CO2 (mol/kg) = 4.175e-001
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Temperature (deg C) = 25.00
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Pressure (atm) = 13.20
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Electrical balance (eq) = -2.202e-010
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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+002
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Total O = 5.633966e+001
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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+ 4.420e-004 4.319e-004 -3.355 -3.365 -0.010 0.00
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OH- 2.387e-011 2.330e-011 -10.622 -10.633 -0.010 -4.04
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H2O 5.551e+001 9.929e-001 1.744 -0.003 0.000 18.06
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C(-4) 1.375e-022
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CH4 1.375e-022 1.375e-022 -21.862 -21.862 0.000 32.22
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C(4) 4.175e-001
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CO2 4.171e-001 4.171e-001 -0.380 -0.380 0.000 30.29
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HCO3- 4.420e-004 4.316e-004 -3.355 -3.365 -0.010 24.62
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CO3-2 5.229e-011 4.754e-011 -10.282 -10.323 -0.041 -3.93
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H(0) 4.756e-015
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H2 2.378e-015 2.378e-015 -14.624 -14.624 0.000 28.60
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O(0) 0.000e+000
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O2 0.000e+000 0.000e+000 -63.150 -63.150 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) -19.03 -21.86 -2.83 CH4
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CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928.
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H2(g) -11.52 -14.62 -3.10 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) -60.25 -63.15 -2.90 O2
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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+000 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: 25.88 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+000 liters
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Molar volume: 7.98e-001 liters/mole
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P * Vm / RT: 0.84357 (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 2.583e+001 0.861 5.825e-001 1.252e+000 6.693e-001
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H2O(g) -1.38 4.126e-002 0.766 1.586e-003 1.999e-003 4.132e-004
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 7.483e-001 7.483e-001
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----------------------------Description of solution----------------------------
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pH = 3.236 Charge balance
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pe = 14.748 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 231
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Density (g/cm3) = 1.00822
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Activity of water = 0.987
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Ionic strength = 5.959e-004
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 2.204e-010
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Total CO2 (mol/kg) = 7.483e-001
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Temperature (deg C) = 25.00
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Pressure (atm) = 25.88
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Electrical balance (eq) = -2.204e-010
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 38
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Total H = 1.110084e+002
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Total O = 5.700075e+001
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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+ 5.959e-004 5.802e-004 -3.225 -3.236 -0.012 0.00
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OH- 1.793e-011 1.744e-011 -10.746 -10.758 -0.012 -3.99
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H2O 5.551e+001 9.873e-001 1.744 -0.006 0.000 18.05
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C(-4) 0.000e+000
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CH4 0.000e+000 0.000e+000 -119.614 -119.614 0.000 32.22
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C(4) 7.483e-001
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CO2 7.477e-001 7.478e-001 -0.126 -0.126 0.000 30.32
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HCO3- 5.959e-004 5.798e-004 -3.225 -3.237 -0.012 24.66
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CO3-2 5.384e-011 4.824e-011 -10.269 -10.317 -0.048 -3.83
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H(0) 1.480e-039
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H2 7.401e-040 7.402e-040 -39.131 -39.131 0.000 28.59
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O(0) 1.407e-014
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O2 7.036e-015 7.037e-015 -14.153 -14.153 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) -116.80 -119.61 -2.82 CH4
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CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861.
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H2(g) -36.03 -39.13 -3.10 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) -11.24 -14.15 -2.91 O2
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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+000 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: 37.42 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+000 liters
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Molar volume: 4.98e-001 liters/mole
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P * Vm / RT: 0.76122 (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 3.737e+001 0.802 1.252e+000 2.007e+000 7.550e-001
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H2O(g) -1.32 4.771e-002 0.665 1.999e-003 2.562e-003 5.627e-004
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 9.933e-001 9.933e-001
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----------------------------Description of solution----------------------------
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pH = 3.173 Charge balance
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pe = 14.787 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 267
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Density (g/cm3) = 1.01190
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Activity of water = 0.983
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Ionic strength = 6.903e-004
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Mass of water (kg) = 9.999e-001
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Total alkalinity (eq/kg) = 2.202e-010
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Total CO2 (mol/kg) = 9.933e-001
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Temperature (deg C) = 25.00
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Pressure (atm) = 37.42
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Electrical balance (eq) = -2.202e-010
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 24
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Total H = 1.110073e+002
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Total O = 5.749019e+001
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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+ 6.903e-004 6.709e-004 -3.161 -3.173 -0.012 0.00
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OH- 1.564e-011 1.518e-011 -10.806 -10.819 -0.013 -3.95
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H2O 5.551e+001 9.831e-001 1.744 -0.007 0.000 18.04
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C(-4) 0.000e+000
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CH4 0.000e+000 0.000e+000 -119.306 -119.306 0.000 32.22
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C(4) 9.933e-001
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CO2 9.926e-001 9.928e-001 -0.003 -0.003 0.000 30.34
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HCO3- 6.903e-004 6.703e-004 -3.161 -3.174 -0.013 24.70
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CO3-2 5.499e-011 4.888e-011 -10.260 -10.311 -0.051 -3.74
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H(0) 1.628e-039
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H2 8.139e-040 8.140e-040 -39.089 -39.089 0.000 28.59
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O(0) 1.126e-014
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O2 5.631e-015 5.632e-015 -14.249 -14.249 0.000 30.35
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log K(298 K, 37 atm)
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CH4(g) -116.50 -119.31 -2.81 CH4
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CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802.
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H2(g) -35.99 -39.09 -3.10 H2
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H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665.
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O2(g) -11.33 -14.25 -2.92 O2
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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 reaction 1.
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Reaction 1.
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1.000e+000 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: 47.24 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 3.52e-001 liters/mole
|
|
P * Vm / RT: 0.67936 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.67 4.718e+001 0.752 2.007e+000 2.839e+000 8.319e-001
|
|
H2O(g) -1.26 5.512e-002 0.578 2.562e-003 3.316e-003 7.541e-004
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.161e+000 1.161e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.138 Charge balance
|
|
pe = 14.867 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 290
|
|
Density (g/cm3) = 1.01446
|
|
Activity of water = 0.980
|
|
Ionic strength = 7.498e-004
|
|
Mass of water (kg) = 9.999e-001
|
|
Total alkalinity (eq/kg) = 2.203e-010
|
|
Total CO2 (mol/kg) = 1.161e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 47.24
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.110058e+002
|
|
Total O = 5.782562e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.498e-004 7.278e-004 -3.125 -3.138 -0.013 0.00
|
|
OH- 1.451e-011 1.407e-011 -10.838 -10.852 -0.014 -3.91
|
|
H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.03
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -119.600 -119.600 0.000 32.22
|
|
C(4) 1.161e+000
|
|
CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 30.37
|
|
HCO3- 7.498e-004 7.272e-004 -3.125 -3.138 -0.013 24.73
|
|
CO3-2 5.587e-011 4.944e-011 -10.253 -10.306 -0.053 -3.66
|
|
H(0) 1.309e-039
|
|
H2 6.547e-040 6.548e-040 -39.184 -39.184 0.000 28.58
|
|
O(0) 1.695e-014
|
|
O2 8.475e-015 8.476e-015 -14.072 -14.072 0.000 30.33
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 47 atm)
|
|
|
|
CH4(g) -116.80 -119.60 -2.80 CH4
|
|
CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752.
|
|
H2(g) -36.08 -39.18 -3.10 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578.
|
|
O2(g) -11.15 -14.07 -2.92 O2
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 54.92 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 2.68e-001 liters/mole
|
|
P * Vm / RT: 0.60062 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.74 5.485e+001 0.713 2.839e+000 3.733e+000 8.941e-001
|
|
H2O(g) -1.20 6.324e-002 0.506 3.316e-003 4.304e-003 9.878e-004
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.267e+000 1.267e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.118 Charge balance
|
|
pe = 14.762 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 304
|
|
Density (g/cm3) = 1.01613
|
|
Activity of water = 0.978
|
|
Ionic strength = 7.859e-004
|
|
Mass of water (kg) = 9.999e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.267e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 54.92
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.110038e+002
|
|
Total O = 5.803643e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.859e-004 7.625e-004 -3.105 -3.118 -0.013 0.00
|
|
OH- 1.393e-011 1.350e-011 -10.856 -10.870 -0.014 -3.89
|
|
H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.03
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.565 -118.565 0.000 32.22
|
|
C(4) 1.267e+000
|
|
CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 30.38
|
|
HCO3- 7.859e-004 7.617e-004 -3.105 -3.118 -0.014 24.76
|
|
CO3-2 5.652e-011 4.987e-011 -10.248 -10.302 -0.054 -3.60
|
|
H(0) 2.309e-039
|
|
H2 1.155e-039 1.155e-039 -38.938 -38.937 0.000 28.58
|
|
O(0) 5.342e-015
|
|
O2 2.671e-015 2.671e-015 -14.573 -14.573 0.000 30.32
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 55 atm)
|
|
|
|
CH4(g) -115.78 -118.56 -2.79 CH4
|
|
CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713.
|
|
H2(g) -35.84 -38.94 -3.10 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506.
|
|
O2(g) -11.65 -14.57 -2.93 O2
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 60.33 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 2.14e-001 liters/mole
|
|
P * Vm / RT: 0.52708 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.78 6.025e+001 0.684 3.733e+000 4.672e+000 9.397e-001
|
|
H2O(g) -1.14 7.177e-002 0.447 4.304e-003 5.566e-003 1.262e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.328e+000 1.328e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.107 Charge balance
|
|
pe = 2.777 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 311
|
|
Density (g/cm3) = 1.01711
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.064e-004
|
|
Mass of water (kg) = 9.999e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 1.328e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 60.33
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 82
|
|
Total H = 1.110013e+002
|
|
Total O = 5.815578e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.064e-004 7.820e-004 -3.093 -3.107 -0.013 0.00
|
|
OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.87
|
|
H2O 5.551e+001 9.774e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 2.655e-023
|
|
CH4 2.655e-023 2.655e-023 -22.576 -22.576 0.000 32.22
|
|
C(4) 1.328e+000
|
|
CO2 1.327e+000 1.327e+000 0.123 0.123 0.000 30.40
|
|
HCO3- 8.064e-004 7.813e-004 -3.093 -3.107 -0.014 24.78
|
|
CO3-2 5.696e-011 5.018e-011 -10.244 -10.299 -0.055 -3.56
|
|
H(0) 2.257e-015
|
|
H2 1.129e-015 1.129e-015 -14.947 -14.947 0.000 28.58
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -62.559 -62.559 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 60 atm)
|
|
|
|
CH4(g) -19.79 -22.58 -2.78 CH4
|
|
CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684.
|
|
H2(g) -11.85 -14.95 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447.
|
|
O2(g) -59.63 -62.56 -2.93 O2
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 63.59 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.77e-001 liters/mole
|
|
P * Vm / RT: 0.46002 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.80 6.351e+001 0.666 4.672e+000 5.643e+000 9.703e-001
|
|
H2O(g) -1.10 8.034e-002 0.400 5.566e-003 7.138e-003 1.572e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.357e+000 1.357e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 14.851 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 315
|
|
Density (g/cm3) = 1.01762
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.166e-004
|
|
Mass of water (kg) = 9.999e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 1.357e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 63.59
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 49
|
|
Total H = 1.109982e+002
|
|
Total O = 5.821352e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.166e-004 7.918e-004 -3.088 -3.101 -0.013 0.00
|
|
OH- 1.351e-011 1.308e-011 -10.869 -10.883 -0.014 -3.85
|
|
H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -119.121 -119.121 0.000 32.22
|
|
C(4) 1.357e+000
|
|
CO2 1.357e+000 1.357e+000 0.132 0.133 0.000 30.40
|
|
HCO3- 8.166e-004 7.910e-004 -3.088 -3.102 -0.014 24.79
|
|
CO3-2 5.721e-011 5.037e-011 -10.243 -10.298 -0.055 -3.54
|
|
H(0) 1.635e-039
|
|
H2 8.177e-040 8.178e-040 -39.087 -39.087 0.000 28.58
|
|
O(0) 1.043e-014
|
|
O2 5.214e-015 5.215e-015 -14.283 -14.283 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 64 atm)
|
|
|
|
CH4(g) -116.34 -119.12 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666.
|
|
H2(g) -35.99 -39.09 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400.
|
|
O2(g) -11.35 -14.28 -2.93 O2
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.01 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.51e-001 liters/mole
|
|
P * Vm / RT: 0.40010 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.492e+001 0.658 5.643e+000 6.632e+000 9.893e-001
|
|
H2O(g) -1.05 8.863e-002 0.363 7.138e-003 9.055e-003 1.917e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.368e+000 1.368e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 14.950 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01781
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.203e-004
|
|
Mass of water (kg) = 9.998e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 1.368e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.01
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.109943e+002
|
|
Total O = 5.823291e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.203e-004 7.954e-004 -3.086 -3.099 -0.013 0.00
|
|
OH- 1.346e-011 1.303e-011 -10.871 -10.885 -0.014 -3.85
|
|
H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -119.893 -119.893 0.000 32.22
|
|
C(4) 1.368e+000
|
|
CO2 1.367e+000 1.368e+000 0.136 0.136 0.000 30.41
|
|
HCO3- 8.203e-004 7.946e-004 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.732e-011 5.045e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 1.045e-039
|
|
H2 5.227e-040 5.228e-040 -39.282 -39.282 0.000 28.58
|
|
O(0) 2.543e-014
|
|
O2 1.272e-014 1.272e-014 -13.896 -13.896 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.12 -119.89 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658.
|
|
H2(g) -36.18 -39.28 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363.
|
|
O2(g) -10.96 -13.90 -2.93 O2
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the 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+000 liters
|
|
Molar volume: 1.31e-001 liters/mole
|
|
P * Vm / RT: 0.34840 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.505e+001 0.657 6.632e+000 7.631e+000 9.992e-001
|
|
H2O(g) -1.01 9.664e-002 0.333 9.055e-003 1.134e-002 2.283e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.369e+000 1.369e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 14.965 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01782
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.207e-004
|
|
Mass of water (kg) = 9.998e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 1.369e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.15
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 50
|
|
Total H = 1.109898e+002
|
|
Total O = 5.823224e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.207e-004 7.957e-004 -3.086 -3.099 -0.013 0.00
|
|
OH- 1.346e-011 1.303e-011 -10.871 -10.885 -0.014 -3.85
|
|
H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -120.010 -120.010 0.000 32.22
|
|
C(4) 1.369e+000
|
|
CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41
|
|
HCO3- 8.207e-004 7.949e-004 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.733e-011 5.046e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 9.773e-040
|
|
H2 4.887e-040 4.887e-040 -39.311 -39.311 0.000 28.58
|
|
O(0) 2.909e-014
|
|
O2 1.455e-014 1.455e-014 -13.837 -13.837 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.23 -120.01 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
|
|
H2(g) -36.21 -39.31 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333.
|
|
O2(g) -10.90 -13.84 -2.93 O2
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.13 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.16e-001 liters/mole
|
|
P * Vm / RT: 0.30790 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.503e+001 0.657 7.631e+000 8.632e+000 1.001e+000
|
|
H2O(g) -0.98 1.053e-001 0.306 1.134e-002 1.398e-002 2.639e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.368e+000 1.368e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 14.961 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01782
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.205e-004
|
|
Mass of water (kg) = 9.997e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 1.368e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.13
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 49
|
|
Total H = 1.109845e+002
|
|
Total O = 5.822836e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.205e-004 7.955e-004 -3.086 -3.099 -0.013 0.00
|
|
OH- 1.346e-011 1.303e-011 -10.871 -10.885 -0.014 -3.85
|
|
H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -119.975 -119.975 0.000 32.22
|
|
C(4) 1.368e+000
|
|
CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41
|
|
HCO3- 8.205e-004 7.947e-004 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.733e-011 5.046e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 9.970e-040
|
|
H2 4.985e-040 4.986e-040 -39.302 -39.302 0.000 28.58
|
|
O(0) 2.796e-014
|
|
O2 1.398e-014 1.398e-014 -13.855 -13.854 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.20 -119.98 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
|
|
H2(g) -36.20 -39.30 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306.
|
|
O2(g) -10.92 -13.85 -2.93 O2
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the 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+000 liters
|
|
Molar volume: 1.04e-001 liters/mole
|
|
P * Vm / RT: 0.27579 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.500e+001 0.657 8.632e+000 9.633e+000 1.001e+000
|
|
H2O(g) -0.94 1.148e-001 0.280 1.398e-002 1.701e-002 3.030e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.367e+000 1.367e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 14.962 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01780
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.201e-004
|
|
Mass of water (kg) = 9.997e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.367e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.12
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 45
|
|
Total H = 1.109784e+002
|
|
Total O = 5.822254e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.201e-004 7.951e-004 -3.086 -3.100 -0.013 0.00
|
|
OH- 1.347e-011 1.304e-011 -10.871 -10.885 -0.014 -3.85
|
|
H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -119.989 -119.989 0.000 32.22
|
|
C(4) 1.367e+000
|
|
CO2 1.366e+000 1.367e+000 0.136 0.136 0.000 30.41
|
|
HCO3- 8.201e-004 7.943e-004 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.733e-011 5.046e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 9.892e-040
|
|
H2 4.946e-040 4.947e-040 -39.306 -39.306 0.000 28.58
|
|
O(0) 2.840e-014
|
|
O2 1.420e-014 1.420e-014 -13.848 -13.848 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.21 -119.99 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
|
|
H2(g) -36.20 -39.31 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280.
|
|
O2(g) -10.91 -13.85 -2.93 O2
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the 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+000 liters
|
|
Molar volume: 9.38e-002 liters/mole
|
|
P * Vm / RT: 0.24970 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.497e+001 0.656 9.633e+000 1.064e+001 1.002e+000
|
|
H2O(g) -0.90 1.250e-001 0.257 1.701e-002 2.047e-002 3.462e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.365e+000 1.365e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 14.966 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01777
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.195e-004
|
|
Mass of water (kg) = 9.996e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.365e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.10
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 49
|
|
Total H = 1.109715e+002
|
|
Total O = 5.821501e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.195e-004 7.946e-004 -3.086 -3.100 -0.013 0.00
|
|
OH- 1.348e-011 1.305e-011 -10.870 -10.884 -0.014 -3.85
|
|
H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -120.024 -120.024 0.000 32.22
|
|
C(4) 1.365e+000
|
|
CO2 1.364e+000 1.365e+000 0.135 0.135 0.000 30.41
|
|
HCO3- 8.195e-004 7.938e-004 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.732e-011 5.046e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 9.701e-040
|
|
H2 4.850e-040 4.851e-040 -39.314 -39.314 0.000 28.58
|
|
O(0) 2.953e-014
|
|
O2 1.477e-014 1.477e-014 -13.831 -13.831 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.25 -120.02 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656.
|
|
H2(g) -36.21 -39.31 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257.
|
|
O2(g) -10.90 -13.83 -2.93 O2
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.08 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 8.57e-002 liters/mole
|
|
P * Vm / RT: 0.22810 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.495e+001 0.655 1.064e+001 1.164e+001 1.002e+000
|
|
H2O(g) -0.87 1.362e-001 0.236 2.047e-002 2.440e-002 3.933e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.363e+000 1.362e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 14.978 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01774
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.188e-004
|
|
Mass of water (kg) = 9.995e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.363e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.08
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 44
|
|
Total H = 1.109636e+002
|
|
Total O = 5.820638e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.188e-004 7.939e-004 -3.087 -3.100 -0.013 0.00
|
|
OH- 1.349e-011 1.306e-011 -10.870 -10.884 -0.014 -3.85
|
|
H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -120.127 -120.127 0.000 32.22
|
|
C(4) 1.363e+000
|
|
CO2 1.362e+000 1.362e+000 0.134 0.134 0.000 30.41
|
|
HCO3- 8.188e-004 7.931e-004 -3.087 -3.101 -0.014 24.79
|
|
CO3-2 5.732e-011 5.046e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 9.147e-040
|
|
H2 4.573e-040 4.574e-040 -39.340 -39.340 0.000 28.58
|
|
O(0) 3.322e-014
|
|
O2 1.661e-014 1.661e-014 -13.780 -13.780 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.35 -120.13 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655.
|
|
H2(g) -36.24 -39.34 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236.
|
|
O2(g) -10.85 -13.78 -2.93 O2
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.06 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 7.89e-002 liters/mole
|
|
P * Vm / RT: 0.20991 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.491e+001 0.655 1.164e+001 1.264e+001 1.002e+000
|
|
H2O(g) -0.83 1.481e-001 0.217 2.440e-002 2.884e-002 4.442e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.361e+000 1.360e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 14.954 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01772
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.182e-004
|
|
Mass of water (kg) = 9.995e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.361e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.06
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 48
|
|
Total H = 1.109547e+002
|
|
Total O = 5.819739e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.182e-004 7.933e-004 -3.087 -3.101 -0.013 0.00
|
|
OH- 1.350e-011 1.307e-011 -10.870 -10.884 -0.014 -3.85
|
|
H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -119.933 -119.933 0.000 32.22
|
|
C(4) 1.361e+000
|
|
CO2 1.360e+000 1.360e+000 0.134 0.134 0.000 30.41
|
|
HCO3- 8.182e-004 7.925e-004 -3.087 -3.101 -0.014 24.79
|
|
CO3-2 5.732e-011 5.046e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 1.023e-039
|
|
H2 5.116e-040 5.117e-040 -39.291 -39.291 0.000 28.58
|
|
O(0) 2.655e-014
|
|
O2 1.327e-014 1.328e-014 -13.877 -13.877 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -117.16 -119.93 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655.
|
|
H2(g) -36.19 -39.29 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217.
|
|
O2(g) -10.94 -13.88 -2.93 O2
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the 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+000 liters
|
|
Molar volume: 7.31e-002 liters/mole
|
|
P * Vm / RT: 0.19439 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.488e+001 0.654 1.264e+001 1.364e+001 1.002e+000
|
|
H2O(g) -0.79 1.609e-001 0.200 2.884e-002 3.383e-002 4.986e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.359e+000 1.358e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 14.905 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01770
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.177e-004
|
|
Mass of water (kg) = 9.994e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.359e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.04
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 48
|
|
Total H = 1.109448e+002
|
|
Total O = 5.818879e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.177e-004 7.928e-004 -3.087 -3.101 -0.013 0.00
|
|
OH- 1.351e-011 1.308e-011 -10.869 -10.884 -0.014 -3.85
|
|
H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -119.544 -119.544 0.000 32.22
|
|
C(4) 1.359e+000
|
|
CO2 1.358e+000 1.358e+000 0.133 0.133 0.000 30.41
|
|
HCO3- 8.177e-004 7.920e-004 -3.087 -3.101 -0.014 24.79
|
|
CO3-2 5.731e-011 5.046e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 1.280e-039
|
|
H2 6.400e-040 6.401e-040 -39.194 -39.194 0.000 28.58
|
|
O(0) 1.697e-014
|
|
O2 8.484e-015 8.486e-015 -14.071 -14.071 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -116.77 -119.54 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654.
|
|
H2(g) -36.09 -39.19 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200.
|
|
O2(g) -11.14 -14.07 -2.93 O2
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.02 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.81e-002 liters/mole
|
|
P * Vm / RT: 0.18101 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.485e+001 0.654 1.364e+001 1.464e+001 1.001e+000
|
|
H2O(g) -0.76 1.744e-001 0.184 3.383e-002 3.939e-002 5.562e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.358e+000 1.357e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 14.670 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01768
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.174e-004
|
|
Mass of water (kg) = 9.993e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.358e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.02
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 47
|
|
Total H = 1.109337e+002
|
|
Total O = 5.818137e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.174e-004 7.926e-004 -3.088 -3.101 -0.013 0.00
|
|
OH- 1.351e-011 1.308e-011 -10.869 -10.883 -0.014 -3.85
|
|
H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -117.667 -117.667 0.000 32.22
|
|
C(4) 1.358e+000
|
|
CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 30.41
|
|
HCO3- 8.174e-004 7.918e-004 -3.088 -3.101 -0.014 24.79
|
|
CO3-2 5.731e-011 5.045e-011 -10.242 -10.297 -0.055 -3.53
|
|
H(0) 3.772e-039
|
|
H2 1.886e-039 1.887e-039 -38.724 -38.724 0.000 28.58
|
|
O(0) 1.954e-015
|
|
O2 9.769e-016 9.771e-016 -15.010 -15.010 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -114.89 -117.67 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654.
|
|
H2(g) -35.62 -38.72 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184.
|
|
O2(g) -12.08 -15.01 -2.93 O2
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 70.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.38e-002 liters/mole
|
|
P * Vm / RT: 0.18425 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.85 7.047e+001 0.611 1.464e+001 1.563e+001 9.891e-001
|
|
H2O(g) -0.69 2.037e-001 0.159 3.939e-002 4.519e-002 5.794e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.369e+000 1.368e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.098 Charge balance
|
|
pe = 14.693 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 318
|
|
Density (g/cm3) = 1.01805
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.230e-004
|
|
Mass of water (kg) = 9.992e-001
|
|
Total alkalinity (eq/kg) = 2.202e-010
|
|
Total CO2 (mol/kg) = 1.369e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 70.67
|
|
Electrical balance (eq) = -2.201e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 59
|
|
Total H = 1.109221e+002
|
|
Total O = 5.819732e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.230e-004 7.979e-004 -3.085 -3.098 -0.013 0.00
|
|
OH- 1.349e-011 1.306e-011 -10.870 -10.884 -0.014 -3.83
|
|
H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.01
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -117.825 -117.825 0.000 32.22
|
|
C(4) 1.369e+000
|
|
CO2 1.368e+000 1.369e+000 0.136 0.136 0.000 30.42
|
|
HCO3- 8.230e-004 7.971e-004 -3.085 -3.099 -0.014 24.81
|
|
CO3-2 5.770e-011 5.078e-011 -10.239 -10.294 -0.056 -3.49
|
|
H(0) 3.422e-039
|
|
H2 1.711e-039 1.712e-039 -38.767 -38.767 0.000 28.57
|
|
O(0) 2.345e-015
|
|
O2 1.172e-015 1.173e-015 -14.931 -14.931 0.000 30.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 71 atm)
|
|
|
|
CH4(g) -115.05 -117.82 -2.77 CH4
|
|
CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611.
|
|
H2(g) -35.67 -38.77 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159.
|
|
O2(g) -11.99 -14.93 -2.94 O2
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 80.58 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.00e-002 liters/mole
|
|
P * Vm / RT: 0.19762 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.90 8.033e+001 0.550 1.563e+001 1.661e+001 9.827e-001
|
|
H2O(g) -0.61 2.480e-001 0.131 4.519e-002 5.130e-002 6.116e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.387e+000 1.385e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.093 Charge balance
|
|
pe = 14.916 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 321
|
|
Density (g/cm3) = 1.01867
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.321e-004
|
|
Mass of water (kg) = 9.991e-001
|
|
Total alkalinity (eq/kg) = 2.205e-010
|
|
Total CO2 (mol/kg) = 1.387e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 80.58
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 58
|
|
Total H = 1.109098e+002
|
|
Total O = 5.822575e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.321e-004 8.066e-004 -3.080 -3.093 -0.014 0.00
|
|
OH- 1.346e-011 1.302e-011 -10.871 -10.885 -0.014 -3.79
|
|
H2O 5.551e+001 9.764e-001 1.744 -0.010 0.000 18.00
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -119.575 -119.575 0.000 32.22
|
|
C(4) 1.387e+000
|
|
CO2 1.386e+000 1.386e+000 0.142 0.142 0.000 30.44
|
|
HCO3- 8.321e-004 8.058e-004 -3.080 -3.094 -0.014 24.84
|
|
CO3-2 5.840e-011 5.136e-011 -10.234 -10.289 -0.056 -3.41
|
|
H(0) 1.236e-039
|
|
H2 6.180e-040 6.182e-040 -39.209 -39.209 0.000 28.57
|
|
O(0) 1.760e-014
|
|
O2 8.798e-015 8.799e-015 -14.056 -14.056 0.000 30.28
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 81 atm)
|
|
|
|
CH4(g) -116.81 -119.57 -2.76 CH4
|
|
CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550.
|
|
H2(g) -36.11 -39.21 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131.
|
|
O2(g) -11.11 -14.06 -2.94 O2
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 94.97 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.67e-002 liters/mole
|
|
P * Vm / RT: 0.21993 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.466e+001 0.483 1.661e+001 1.759e+001 9.774e-001
|
|
H2O(g) -0.51 3.106e-001 0.106 5.130e-002 5.772e-002 6.422e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.409e+000 1.408e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.087 Charge balance
|
|
pe = 2.254 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 326
|
|
Density (g/cm3) = 1.01954
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.447e-004
|
|
Mass of water (kg) = 9.989e-001
|
|
Total alkalinity (eq/kg) = 2.215e-010
|
|
Total CO2 (mol/kg) = 1.409e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 94.97
|
|
Electrical balance (eq) = -2.212e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 98
|
|
Total H = 1.108970e+002
|
|
Total O = 5.826447e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.447e-004 8.187e-004 -3.073 -3.087 -0.014 0.00
|
|
OH- 1.342e-011 1.299e-011 -10.872 -10.886 -0.014 -3.74
|
|
H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 17.99
|
|
C(-4) 5.924e-019
|
|
CH4 5.924e-019 5.925e-019 -18.227 -18.227 0.000 32.22
|
|
C(4) 1.409e+000
|
|
CO2 1.409e+000 1.409e+000 0.149 0.149 0.000 30.47
|
|
HCO3- 8.447e-004 8.179e-004 -3.073 -3.087 -0.014 24.88
|
|
CO3-2 5.941e-011 5.221e-011 -10.226 -10.282 -0.056 -3.31
|
|
H(0) 2.643e-014
|
|
H2 1.322e-014 1.322e-014 -13.879 -13.879 0.000 28.56
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -64.729 -64.729 0.000 30.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 95 atm)
|
|
|
|
CH4(g) -15.48 -18.23 -2.75 CH4
|
|
CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483.
|
|
H2(g) -10.78 -13.88 -3.10 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106.
|
|
O2(g) -61.78 -64.73 -2.95 O2
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 114.89 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.37e-002 liters/mole
|
|
P * Vm / RT: 0.25209 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.145e+002 0.417 1.759e+001 1.856e+001 9.719e-001
|
|
H2O(g) -0.40 3.970e-001 0.084 5.772e-002 6.438e-002 6.653e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.438e+000 1.436e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.079 Charge balance
|
|
pe = 2.082 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 332
|
|
Density (g/cm3) = 1.02070
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.614e-004
|
|
Mass of water (kg) = 9.988e-001
|
|
Total alkalinity (eq/kg) = 2.218e-010
|
|
Total CO2 (mol/kg) = 1.438e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 114.89
|
|
Electrical balance (eq) = -2.215e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 77
|
|
Total H = 1.108837e+002
|
|
Total O = 5.831412e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.614e-004 8.346e-004 -3.065 -3.079 -0.014 0.00
|
|
OH- 1.339e-011 1.296e-011 -10.873 -10.888 -0.014 -3.67
|
|
H2O 5.551e+001 9.755e-001 1.744 -0.011 0.000 17.98
|
|
C(-4) 1.616e-017
|
|
CH4 1.616e-017 1.617e-017 -16.791 -16.791 0.000 32.22
|
|
C(4) 1.438e+000
|
|
CO2 1.437e+000 1.437e+000 0.157 0.158 0.000 30.52
|
|
HCO3- 8.614e-004 8.338e-004 -3.065 -3.079 -0.014 24.95
|
|
CO3-2 6.083e-011 5.340e-011 -10.216 -10.272 -0.057 -3.17
|
|
H(0) 5.917e-014
|
|
H2 2.958e-014 2.959e-014 -13.529 -13.529 0.000 28.55
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -65.448 -65.448 0.000 30.24
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 115 atm)
|
|
|
|
CH4(g) -14.06 -16.79 -2.73 CH4
|
|
CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417.
|
|
H2(g) -10.43 -13.53 -3.10 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084.
|
|
O2(g) -62.48 -65.45 -2.97 O2
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 141.57 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.10e-002 liters/mole
|
|
P * Vm / RT: 0.29521 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.15 1.411e+002 0.359 1.856e+001 1.953e+001 9.660e-001
|
|
H2O(g) -0.29 5.140e-001 0.066 6.438e-002 7.117e-002 6.790e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.472e+000 1.470e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.068 Charge balance
|
|
pe = 2.114 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 341
|
|
Density (g/cm3) = 1.02219
|
|
Activity of water = 0.975
|
|
Ionic strength = 8.827e-004
|
|
Mass of water (kg) = 9.987e-001
|
|
Total alkalinity (eq/kg) = 2.220e-010
|
|
Total CO2 (mol/kg) = 1.472e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 141.57
|
|
Electrical balance (eq) = -2.217e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 90
|
|
Total H = 1.108701e+002
|
|
Total O = 5.837528e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.827e-004 8.550e-004 -3.054 -3.068 -0.014 0.00
|
|
OH- 1.337e-011 1.293e-011 -10.874 -10.888 -0.015 -3.58
|
|
H2O 5.551e+001 9.750e-001 1.744 -0.011 0.000 17.96
|
|
C(-4) 1.075e-017
|
|
CH4 1.075e-017 1.076e-017 -16.968 -16.968 0.000 32.22
|
|
C(4) 1.472e+000
|
|
CO2 1.471e+000 1.471e+000 0.168 0.168 0.000 30.58
|
|
HCO3- 8.827e-004 8.541e-004 -3.054 -3.068 -0.014 25.03
|
|
CO3-2 6.277e-011 5.503e-011 -10.202 -10.259 -0.057 -2.99
|
|
H(0) 5.201e-014
|
|
H2 2.600e-014 2.601e-014 -13.585 -13.585 0.000 28.54
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -65.361 -65.360 0.000 30.20
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 142 atm)
|
|
|
|
CH4(g) -14.27 -16.97 -2.70 CH4
|
|
CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359.
|
|
H2(g) -10.48 -13.58 -3.10 H2
|
|
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066.
|
|
O2(g) -62.38 -65.36 -2.98 O2
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 176.48 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.86e-002 liters/mole
|
|
P * Vm / RT: 0.35071 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.25 1.758e+002 0.309 1.953e+001 2.049e+001 9.600e-001
|
|
H2O(g) -0.17 6.691e-001 0.052 7.117e-002 7.798e-002 6.812e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.512e+000 1.510e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.055 Charge balance
|
|
pe = 1.572 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 351
|
|
Density (g/cm3) = 1.02408
|
|
Activity of water = 0.974
|
|
Ionic strength = 9.097e-004
|
|
Mass of water (kg) = 9.986e-001
|
|
Total alkalinity (eq/kg) = 2.224e-010
|
|
Total CO2 (mol/kg) = 1.512e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 176.48
|
|
Electrical balance (eq) = -2.220e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.108565e+002
|
|
Total O = 5.844853e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.097e-004 8.808e-004 -3.041 -3.055 -0.014 0.00
|
|
OH- 1.337e-011 1.292e-011 -10.874 -10.889 -0.015 -3.46
|
|
H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.93
|
|
C(-4) 2.877e-013
|
|
CH4 2.877e-013 2.878e-013 -12.541 -12.541 0.000 32.22
|
|
C(4) 1.512e+000
|
|
CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 30.65
|
|
HCO3- 9.097e-004 8.799e-004 -3.041 -3.056 -0.014 25.13
|
|
CO3-2 6.538e-011 5.722e-011 -10.185 -10.242 -0.058 -2.75
|
|
H(0) 6.425e-013
|
|
H2 3.213e-013 3.213e-013 -12.493 -12.493 0.000 28.53
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -67.577 -67.577 0.000 30.15
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 176 atm)
|
|
|
|
CH4(g) -9.87 -12.54 -2.67 CH4
|
|
CO2(g) 1.58 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309.
|
|
H2(g) -9.39 -12.49 -3.10 H2
|
|
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052.
|
|
O2(g) -64.57 -67.58 -3.00 O2
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 221.42 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.65e-002 liters/mole
|
|
P * Vm / RT: 0.42038 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.206e+002 0.269 2.049e+001 2.144e+001 9.538e-001
|
|
H2O(g) -0.06 8.709e-001 0.041 7.798e-002 8.468e-002 6.698e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.559e+000 1.556e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.039 Charge balance
|
|
pe = 0.885 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 364
|
|
Density (g/cm3) = 1.02642
|
|
Activity of water = 0.973
|
|
Ionic strength = 9.435e-004
|
|
Mass of water (kg) = 9.985e-001
|
|
Total alkalinity (eq/kg) = 2.223e-010
|
|
Total CO2 (mol/kg) = 1.559e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 221.42
|
|
Electrical balance (eq) = -2.220e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.108431e+002
|
|
Total O = 5.853427e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.435e-004 9.131e-004 -3.025 -3.039 -0.014 0.00
|
|
OH- 1.339e-011 1.293e-011 -10.873 -10.888 -0.015 -3.32
|
|
H2O 5.551e+001 9.735e-001 1.744 -0.012 0.000 17.89
|
|
C(-4) 1.150e-007
|
|
CH4 1.150e-007 1.150e-007 -6.939 -6.939 0.000 32.22
|
|
C(4) 1.559e+000
|
|
CO2 1.558e+000 1.558e+000 0.193 0.193 0.000 30.75
|
|
HCO3- 9.435e-004 9.121e-004 -3.025 -3.040 -0.015 25.26
|
|
CO3-2 6.885e-011 6.013e-011 -10.162 -10.221 -0.059 -2.45
|
|
H(0) 1.547e-011
|
|
H2 7.735e-012 7.737e-012 -11.112 -11.111 0.000 28.51
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -70.381 -70.381 0.000 30.09
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 221 atm)
|
|
|
|
CH4(g) -4.32 -6.94 -2.62 CH4
|
|
CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269.
|
|
H2(g) -8.01 -11.11 -3.10 H2
|
|
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041.
|
|
O2(g) -67.35 -70.38 -3.03 O2
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 278.60 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.45e-002 liters/mole
|
|
P * Vm / RT: 0.50649 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.775e+002 0.238 2.144e+001 2.239e+001 9.476e-001
|
|
H2O(g) 0.05 1.129e+000 0.033 8.468e-002 9.110e-002 6.422e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.611e+000 1.609e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.021 Charge balance
|
|
pe = 0.901 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 380
|
|
Density (g/cm3) = 1.02928
|
|
Activity of water = 0.973
|
|
Ionic strength = 9.854e-004
|
|
Mass of water (kg) = 9.983e-001
|
|
Total alkalinity (eq/kg) = 2.222e-010
|
|
Total CO2 (mol/kg) = 1.611e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 278.60
|
|
Electrical balance (eq) = -2.218e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.108302e+002
|
|
Total O = 5.863266e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.854e-004 9.532e-004 -3.006 -3.021 -0.014 0.00
|
|
OH- 1.344e-011 1.297e-011 -10.872 -10.887 -0.015 -3.13
|
|
H2O 5.551e+001 9.726e-001 1.744 -0.012 0.000 17.85
|
|
C(-4) 1.150e-007
|
|
CH4 1.150e-007 1.150e-007 -6.939 -6.939 0.000 32.22
|
|
C(4) 1.611e+000
|
|
CO2 1.610e+000 1.611e+000 0.207 0.207 0.000 30.86
|
|
HCO3- 9.854e-004 9.521e-004 -3.006 -3.021 -0.015 25.43
|
|
CO3-2 7.346e-011 6.400e-011 -10.134 -10.194 -0.060 -2.08
|
|
H(0) 1.466e-011
|
|
H2 7.329e-012 7.331e-012 -11.135 -11.135 0.000 28.48
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -70.387 -70.387 0.000 30.02
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 279 atm)
|
|
|
|
CH4(g) -4.37 -6.94 -2.57 CH4
|
|
CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238.
|
|
H2(g) -8.03 -11.13 -3.10 H2
|
|
H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033.
|
|
O2(g) -67.32 -70.39 -3.07 O2
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 350.78 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.27e-002 liters/mole
|
|
P * Vm / RT: 0.61193 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.54 3.493e+002 0.215 2.239e+001 2.333e+001 9.416e-001
|
|
H2O(g) 0.16 1.453e+000 0.027 9.110e-002 9.706e-002 5.959e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.670e+000 1.667e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.999 Charge balance
|
|
pe = 0.920 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 400
|
|
Density (g/cm3) = 1.03276
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.038e-003
|
|
Mass of water (kg) = 9.982e-001
|
|
Total alkalinity (eq/kg) = 2.220e-010
|
|
Total CO2 (mol/kg) = 1.670e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 350.78
|
|
Electrical balance (eq) = -2.216e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 18
|
|
Total H = 1.108183e+002
|
|
Total O = 5.874340e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.038e-003 1.003e-003 -2.984 -2.999 -0.015 0.00
|
|
OH- 1.353e-011 1.305e-011 -10.869 -10.884 -0.016 -2.91
|
|
H2O 5.551e+001 9.716e-001 1.744 -0.013 0.000 17.79
|
|
C(-4) 1.150e-007
|
|
CH4 1.150e-007 1.151e-007 -6.939 -6.939 0.000 32.22
|
|
C(4) 1.670e+000
|
|
CO2 1.669e+000 1.669e+000 0.222 0.223 0.000 31.00
|
|
HCO3- 1.038e-003 1.002e-003 -2.984 -2.999 -0.015 25.62
|
|
CO3-2 7.961e-011 6.916e-011 -10.099 -10.160 -0.061 -1.63
|
|
H(0) 1.371e-011
|
|
H2 6.857e-012 6.858e-012 -11.164 -11.164 0.000 28.46
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -70.396 -70.396 0.000 29.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 351 atm)
|
|
|
|
CH4(g) -4.44 -6.94 -2.50 CH4
|
|
CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215.
|
|
H2(g) -8.06 -11.16 -3.10 H2
|
|
H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027.
|
|
O2(g) -67.28 -70.40 -3.11 O2
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 441.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.10e-002 liters/mole
|
|
P * Vm / RT: 0.74053 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.64 4.397e+002 0.199 2.333e+001 2.427e+001 9.364e-001
|
|
H2O(g) 0.27 1.854e+000 0.023 9.706e-002 1.023e-001 5.280e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.734e+000 1.731e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.973 Charge balance
|
|
pe = 0.941 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 425
|
|
Density (g/cm3) = 1.03693
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.103e-003
|
|
Mass of water (kg) = 9.981e-001
|
|
Total alkalinity (eq/kg) = 2.213e-010
|
|
Total CO2 (mol/kg) = 1.734e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 441.56
|
|
Electrical balance (eq) = -2.209e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108078e+002
|
|
Total O = 5.886539e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.103e-003 1.065e-003 -2.958 -2.973 -0.015 0.00
|
|
OH- 1.367e-011 1.318e-011 -10.864 -10.880 -0.016 -2.64
|
|
H2O 5.551e+001 9.705e-001 1.744 -0.013 0.000 17.73
|
|
C(-4) 1.150e-007
|
|
CH4 1.150e-007 1.151e-007 -6.939 -6.939 0.000 32.22
|
|
C(4) 1.734e+000
|
|
CO2 1.733e+000 1.733e+000 0.239 0.239 0.000 31.16
|
|
HCO3- 1.103e-003 1.064e-003 -2.958 -2.973 -0.016 25.86
|
|
CO3-2 8.791e-011 7.610e-011 -10.056 -10.119 -0.063 -1.09
|
|
H(0) 1.263e-011
|
|
H2 6.316e-012 6.318e-012 -11.200 -11.199 0.000 28.42
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -70.408 -70.408 0.000 29.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 442 atm)
|
|
|
|
CH4(g) -4.52 -6.94 -2.42 CH4
|
|
CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199.
|
|
H2(g) -8.10 -11.20 -3.10 H2
|
|
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023.
|
|
O2(g) -67.24 -70.41 -3.17 O2
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 555.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 3.95e-002 liters/mole
|
|
P * Vm / RT: 0.89740 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.533e+002 0.191 2.427e+001 2.520e+001 9.324e-001
|
|
H2O(g) 0.37 2.342e+000 0.019 1.023e-001 1.067e-001 4.352e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.802e+000 1.798e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.942 Charge balance
|
|
pe = 0.965 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 456
|
|
Density (g/cm3) = 1.04192
|
|
Activity of water = 0.969
|
|
Ionic strength = 1.184e-003
|
|
Mass of water (kg) = 9.981e-001
|
|
Total alkalinity (eq/kg) = 2.209e-010
|
|
Total CO2 (mol/kg) = 1.802e+000
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 555.67
|
|
Electrical balance (eq) = -2.204e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.107991e+002
|
|
Total O = 5.899625e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.184e-003 1.143e-003 -2.927 -2.942 -0.016 0.00
|
|
OH- 1.389e-011 1.337e-011 -10.857 -10.874 -0.016 -2.33
|
|
H2O 5.551e+001 9.693e-001 1.744 -0.014 0.000 17.65
|
|
C(-4) 1.151e-007
|
|
CH4 1.151e-007 1.151e-007 -6.939 -6.939 0.000 32.22
|
|
C(4) 1.802e+000
|
|
CO2 1.801e+000 1.801e+000 0.255 0.256 0.000 31.35
|
|
HCO3- 1.184e-003 1.141e-003 -2.927 -2.943 -0.016 26.15
|
|
CO3-2 9.929e-011 8.559e-011 -10.003 -10.068 -0.064 -0.45
|
|
H(0) 1.142e-011
|
|
H2 5.708e-012 5.709e-012 -11.244 -11.243 0.000 28.38
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -70.424 -70.424 0.000 29.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 556 atm)
|
|
|
|
CH4(g) -4.62 -6.94 -2.32 CH4
|
|
CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191.
|
|
H2(g) -8.14 -11.24 -3.10 H2
|
|
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019.
|
|
O2(g) -67.18 -70.42 -3.24 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 2.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 2
|
|
50
|
|
USER_GRAPH 2
|
|
-headings 50.oC
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+000 moles of the 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+000 liters
|
|
Molar volume: 2.18e+002 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+000 1.000 0.000e+000 0.000e+000 0.000e+000
|
|
H2O(g) -0.92 1.216e-001 0.998 0.000e+000 4.591e-003 4.591e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.631 Charge balance
|
|
pe = -0.943 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 0
|
|
Density (g/cm3) = 0.98799
|
|
Activity of water = 1.000
|
|
Ionic strength = 2.341e-007
|
|
Mass of water (kg) = 9.999e-001
|
|
Total alkalinity (eq/kg) = 2.208e-010
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 0.12
|
|
Electrical balance (eq) = -2.208e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
|
|
Iterations = 17
|
|
Total H = 1.110033e+002
|
|
Total O = 5.550163e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 2.342e-007 2.341e-007 -6.630 -6.631 -0.000 -3.72
|
|
H+ 2.340e-007 2.339e-007 -6.631 -6.631 -0.000 0.00
|
|
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.23
|
|
H(0) 4.726e-015
|
|
H2 2.363e-015 2.363e-015 -14.627 -14.627 0.000 28.59
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -55.683 -55.683 0.000 31.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 0 atm)
|
|
|
|
H2(g) -11.49 -14.63 -3.14 H2
|
|
H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998.
|
|
O2(g) -52.65 -55.68 -3.03 O2
|
|
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 17.01 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.44e+000 liters/mole
|
|
P * Vm / RT: 0.92377 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.23 1.687e+001 0.928 0.000e+000 6.887e-001 6.887e-001
|
|
H2O(g) -0.85 1.398e-001 0.873 4.591e-003 5.709e-003 1.118e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 3.114e-001 3.113e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.395 Charge balance
|
|
pe = 2.249 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 260
|
|
Density (g/cm3) = 0.99447
|
|
Activity of water = 0.995
|
|
Ionic strength = 4.122e-004
|
|
Mass of water (kg) = 9.999e-001
|
|
Total alkalinity (eq/kg) = 2.204e-010
|
|
Total CO2 (mol/kg) = 3.114e-001
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 17.01
|
|
Electrical balance (eq) = -2.204e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.110010e+002
|
|
Total O = 5.612319e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.122e-004 4.026e-004 -3.385 -3.395 -0.010 0.00
|
|
OH- 1.405e-010 1.371e-010 -9.852 -9.863 -0.011 -3.64
|
|
H2O 5.551e+001 9.947e-001 1.744 -0.002 0.000 18.22
|
|
C(-4) 3.014e-025
|
|
CH4 3.014e-025 3.015e-025 -24.521 -24.521 0.000 32.22
|
|
C(4) 3.114e-001
|
|
CO2 3.110e-001 3.110e-001 -0.507 -0.507 0.000 25.53
|
|
HCO3- 4.122e-004 4.024e-004 -3.385 -3.395 -0.010 25.24
|
|
CO3-2 7.492e-011 6.804e-011 -10.125 -10.167 -0.042 -2.97
|
|
H(0) 5.684e-015
|
|
H2 2.842e-015 2.842e-015 -14.546 -14.546 0.000 28.58
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -55.862 -55.862 0.000 31.89
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 17 atm)
|
|
|
|
CH4(g) -21.55 -24.52 -2.97 CH4
|
|
CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928.
|
|
H2(g) -11.41 -14.55 -3.14 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873.
|
|
O2(g) -52.82 -55.86 -3.04 O2
|
|
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 32.76 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.87e-001 liters/mole
|
|
P * Vm / RT: 0.84874 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.51 3.260e+001 0.864 6.887e-001 1.448e+000 7.598e-001
|
|
H2O(g) -0.79 1.613e-001 0.762 5.709e-003 7.169e-003 1.460e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 5.516e-001 5.516e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.269 Charge balance
|
|
pe = 2.163 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 348
|
|
Density (g/cm3) = 0.99943
|
|
Activity of water = 0.991
|
|
Ionic strength = 5.526e-004
|
|
Mass of water (kg) = 9.999e-001
|
|
Total alkalinity (eq/kg) = 2.206e-010
|
|
Total CO2 (mol/kg) = 5.516e-001
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 32.76
|
|
Electrical balance (eq) = -2.206e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.109981e+002
|
|
Total O = 5.660216e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.526e-004 5.379e-004 -3.258 -3.269 -0.012 0.00
|
|
OH- 1.065e-010 1.035e-010 -9.973 -9.985 -0.012 -3.58
|
|
H2O 5.551e+001 9.906e-001 1.744 -0.004 0.000 18.21
|
|
C(-4) 2.595e-023
|
|
CH4 2.595e-023 2.595e-023 -22.586 -22.586 0.000 32.22
|
|
C(4) 5.516e-001
|
|
CO2 5.511e-001 5.511e-001 -0.259 -0.259 0.000 25.68
|
|
HCO3- 5.526e-004 5.375e-004 -3.258 -3.270 -0.012 25.29
|
|
CO3-2 7.728e-011 6.917e-011 -10.112 -10.160 -0.048 -2.83
|
|
H(0) 1.482e-014
|
|
H2 7.408e-015 7.409e-015 -14.130 -14.130 0.000 28.57
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -56.711 -56.711 0.000 31.85
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 33 atm)
|
|
|
|
CH4(g) -19.63 -22.59 -2.96 CH4
|
|
CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864.
|
|
H2(g) -10.99 -14.13 -3.14 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762.
|
|
O2(g) -53.66 -56.71 -3.05 O2
|
|
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 46.91 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.39e-001 liters/mole
|
|
P * Vm / RT: 0.77598 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.67 4.672e+001 0.809 1.448e+000 2.270e+000 8.220e-001
|
|
H2O(g) -0.73 1.860e-001 0.665 7.169e-003 9.040e-003 1.871e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.297e-001 7.295e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.207 Charge balance
|
|
pe = 2.177 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 403
|
|
Density (g/cm3) = 1.00312
|
|
Activity of water = 0.988
|
|
Ionic strength = 6.390e-004
|
|
Mass of water (kg) = 9.998e-001
|
|
Total alkalinity (eq/kg) = 2.205e-010
|
|
Total CO2 (mol/kg) = 7.297e-001
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 46.91
|
|
Electrical balance (eq) = -2.205e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.109944e+002
|
|
Total O = 5.695624e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.390e-004 6.209e-004 -3.194 -3.207 -0.013 0.00
|
|
OH- 9.320e-011 9.043e-011 -10.031 -10.044 -0.013 -3.53
|
|
H2O 5.551e+001 9.876e-001 1.744 -0.005 0.000 18.20
|
|
C(-4) 8.220e-023
|
|
CH4 8.220e-023 8.221e-023 -22.085 -22.085 0.000 32.22
|
|
C(4) 7.297e-001
|
|
CO2 7.290e-001 7.291e-001 -0.137 -0.137 0.000 25.82
|
|
HCO3- 6.390e-004 6.203e-004 -3.194 -3.207 -0.013 25.34
|
|
CO3-2 7.905e-011 7.020e-011 -10.102 -10.154 -0.052 -2.71
|
|
H(0) 1.823e-014
|
|
H2 9.114e-015 9.115e-015 -14.040 -14.040 0.000 28.57
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -56.906 -56.906 0.000 31.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 47 atm)
|
|
|
|
CH4(g) -19.14 -22.09 -2.94 CH4
|
|
CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809.
|
|
H2(g) -10.90 -14.04 -3.14 H2
|
|
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665.
|
|
O2(g) -53.85 -56.91 -3.06 O2
|
|
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 59.16 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 3.17e-001 liters/mole
|
|
P * Vm / RT: 0.70724 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.77 5.895e+001 0.763 2.270e+000 3.143e+000 8.727e-001
|
|
H2O(g) -0.67 2.136e-001 0.583 9.040e-003 1.139e-002 2.350e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.571e-001 8.569e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.171 Charge balance
|
|
pe = 2.268 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 438
|
|
Density (g/cm3) = 1.00578
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.957e-004
|
|
Mass of water (kg) = 9.998e-001
|
|
Total alkalinity (eq/kg) = 2.208e-010
|
|
Total CO2 (mol/kg) = 8.571e-001
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 59.16
|
|
Electrical balance (eq) = -2.208e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.109897e+002
|
|
Total O = 5.720858e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.957e-004 6.752e-004 -3.158 -3.171 -0.013 0.00
|
|
OH- 8.648e-011 8.380e-011 -10.063 -10.077 -0.014 -3.48
|
|
H2O 5.551e+001 9.854e-001 1.744 -0.006 0.000 18.19
|
|
C(-4) 3.522e-023
|
|
CH4 3.522e-023 3.522e-023 -22.453 -22.453 0.000 32.22
|
|
C(4) 8.571e-001
|
|
CO2 8.564e-001 8.565e-001 -0.067 -0.067 0.000 25.93
|
|
HCO3- 6.957e-004 6.745e-004 -3.158 -3.171 -0.013 25.37
|
|
CO3-2 8.045e-011 7.110e-011 -10.094 -10.148 -0.054 -2.62
|
|
H(0) 1.403e-014
|
|
H2 7.016e-015 7.017e-015 -14.154 -14.154 0.000 28.56
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -56.691 -56.691 0.000 31.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 59 atm)
|
|
|
|
CH4(g) -19.52 -22.45 -2.93 CH4
|
|
CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763.
|
|
H2(g) -11.02 -14.15 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583.
|
|
O2(g) -53.63 -56.69 -3.06 O2
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 69.46 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 2.46e-001 liters/mole
|
|
P * Vm / RT: 0.64379 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.84 6.921e+001 0.724 3.143e+000 4.054e+000 9.112e-001
|
|
H2O(g) -0.61 2.438e-001 0.513 1.139e-002 1.428e-002 2.890e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.459e-001 9.456e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.148 Charge balance
|
|
pe = 2.239 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 462
|
|
Density (g/cm3) = 1.00768
|
|
Activity of water = 0.984
|
|
Ionic strength = 7.336e-004
|
|
Mass of water (kg) = 9.997e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 9.459e-001
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 69.46
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.109839e+002
|
|
Total O = 5.738322e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.336e-004 7.114e-004 -3.135 -3.148 -0.013 0.00
|
|
OH- 8.269e-011 8.007e-011 -10.083 -10.097 -0.014 -3.45
|
|
H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.18
|
|
C(-4) 9.979e-023
|
|
CH4 9.979e-023 9.981e-023 -22.001 -22.001 0.000 32.22
|
|
C(4) 9.459e-001
|
|
CO2 9.452e-001 9.453e-001 -0.024 -0.024 0.000 26.03
|
|
HCO3- 7.336e-004 7.107e-004 -3.135 -3.148 -0.014 25.41
|
|
CO3-2 8.157e-011 7.186e-011 -10.088 -10.143 -0.055 -2.53
|
|
H(0) 1.762e-014
|
|
H2 8.812e-015 8.814e-015 -14.055 -14.055 0.000 28.55
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -56.899 -56.899 0.000 31.77
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 69 atm)
|
|
|
|
CH4(g) -19.08 -22.00 -2.92 CH4
|
|
CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724.
|
|
H2(g) -10.92 -14.05 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513.
|
|
O2(g) -53.83 -56.90 -3.07 O2
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 77.92 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 2.00e-001 liters/mole
|
|
P * Vm / RT: 0.58640 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.89 7.765e+001 0.693 4.054e+000 4.993e+000 9.391e-001
|
|
H2O(g) -0.56 2.762e-001 0.455 1.428e-002 1.776e-002 3.484e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.007e+000 1.007e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.133 Charge balance
|
|
pe = 2.139 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 478
|
|
Density (g/cm3) = 1.00901
|
|
Activity of water = 0.983
|
|
Ionic strength = 7.592e-004
|
|
Mass of water (kg) = 9.997e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 1.007e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 77.92
|
|
Electrical balance (eq) = -2.199e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.109769e+002
|
|
Total O = 5.750161e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.592e-004 7.359e-004 -3.120 -3.133 -0.014 0.00
|
|
OH- 8.044e-011 7.785e-011 -10.095 -10.109 -0.014 -3.42
|
|
H2O 5.551e+001 9.829e-001 1.744 -0.008 0.000 18.17
|
|
C(-4) 8.561e-022
|
|
CH4 8.561e-022 8.563e-022 -21.067 -21.067 0.000 32.22
|
|
C(4) 1.007e+000
|
|
CO2 1.006e+000 1.006e+000 0.003 0.003 0.000 26.11
|
|
HCO3- 7.592e-004 7.352e-004 -3.120 -3.134 -0.014 25.43
|
|
CO3-2 8.246e-011 7.250e-011 -10.084 -10.140 -0.056 -2.47
|
|
H(0) 2.951e-014
|
|
H2 1.475e-014 1.476e-014 -13.831 -13.831 0.000 28.55
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.355 -57.355 0.000 31.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 78 atm)
|
|
|
|
CH4(g) -18.15 -21.07 -2.92 CH4
|
|
CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693.
|
|
H2(g) -10.69 -13.83 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455.
|
|
O2(g) -54.28 -57.36 -3.08 O2
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the 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+000 liters
|
|
Molar volume: 1.67e-001 liters/mole
|
|
P * Vm / RT: 0.53543 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.93 8.450e+001 0.668 4.993e+000 5.952e+000 9.582e-001
|
|
H2O(g) -0.51 3.108e-001 0.406 1.776e-002 2.189e-002 4.125e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.049e+000 1.048e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.123 Charge balance
|
|
pe = 2.215 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 489
|
|
Density (g/cm3) = 1.00995
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.768e-004
|
|
Mass of water (kg) = 9.996e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.049e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 84.81
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.109687e+002
|
|
Total O = 5.758104e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.768e-004 7.527e-004 -3.110 -3.123 -0.014 0.00
|
|
OH- 7.906e-011 7.649e-011 -10.102 -10.116 -0.014 -3.39
|
|
H2O 5.551e+001 9.822e-001 1.744 -0.008 0.000 18.17
|
|
C(-4) 2.611e-022
|
|
CH4 2.611e-022 2.612e-022 -21.583 -21.583 0.000 32.22
|
|
C(4) 1.049e+000
|
|
CO2 1.048e+000 1.048e+000 0.020 0.020 0.000 26.18
|
|
HCO3- 7.768e-004 7.519e-004 -3.110 -3.124 -0.014 25.45
|
|
CO3-2 8.316e-011 7.302e-011 -10.080 -10.137 -0.056 -2.42
|
|
H(0) 2.160e-014
|
|
H2 1.080e-014 1.080e-014 -13.967 -13.967 0.000 28.55
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.091 -57.091 0.000 31.74
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 85 atm)
|
|
|
|
CH4(g) -18.67 -21.58 -2.91 CH4
|
|
CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668.
|
|
H2(g) -10.83 -13.97 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406.
|
|
O2(g) -54.01 -57.09 -3.08 O2
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 90.48 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.44e-001 liters/mole
|
|
P * Vm / RT: 0.49099 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.95 9.013e+001 0.648 5.952e+000 6.922e+000 9.708e-001
|
|
H2O(g) -0.46 3.475e-001 0.365 2.189e-002 2.669e-002 4.804e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.078e+000 1.078e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.117 Charge balance
|
|
pe = 2.101 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 496
|
|
Density (g/cm3) = 1.01063
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.891e-004
|
|
Mass of water (kg) = 9.995e-001
|
|
Total alkalinity (eq/kg) = 2.201e-010
|
|
Total CO2 (mol/kg) = 1.078e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 90.48
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 39
|
|
Total H = 1.109590e+002
|
|
Total O = 5.763458e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.891e-004 7.645e-004 -3.103 -3.117 -0.014 0.00
|
|
OH- 7.817e-011 7.560e-011 -10.107 -10.121 -0.014 -3.37
|
|
H2O 5.551e+001 9.817e-001 1.744 -0.008 0.000 18.16
|
|
C(-4) 2.470e-021
|
|
CH4 2.470e-021 2.471e-021 -20.607 -20.607 0.000 32.22
|
|
C(4) 1.078e+000
|
|
CO2 1.077e+000 1.077e+000 0.032 0.032 0.000 26.23
|
|
HCO3- 7.891e-004 7.637e-004 -3.103 -3.117 -0.014 25.47
|
|
CO3-2 8.373e-011 7.344e-011 -10.077 -10.134 -0.057 -2.37
|
|
H(0) 3.746e-014
|
|
H2 1.873e-014 1.873e-014 -13.727 -13.727 0.000 28.54
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.574 -57.574 0.000 31.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 90 atm)
|
|
|
|
CH4(g) -17.70 -20.61 -2.90 CH4
|
|
CO2(g) 1.70 0.03 -1.67 CO2 Pressure 90.1 atm, phi 0.648.
|
|
H2(g) -10.59 -13.73 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365.
|
|
O2(g) -54.49 -57.57 -3.08 O2
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 95.31 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.26e-001 liters/mole
|
|
P * Vm / RT: 0.45304 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.492e+001 0.630 6.922e+000 7.901e+000 9.787e-001
|
|
H2O(g) -0.41 3.869e-001 0.328 2.669e-002 3.221e-002 5.513e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.100e+000 1.099e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.112 Charge balance
|
|
pe = 2.137 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 502
|
|
Density (g/cm3) = 1.01115
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.983e-004
|
|
Mass of water (kg) = 9.994e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 1.100e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 95.31
|
|
Electrical balance (eq) = -2.199e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 39
|
|
Total H = 1.109480e+002
|
|
Total O = 5.767171e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.983e-004 7.733e-004 -3.098 -3.112 -0.014 0.00
|
|
OH- 7.756e-011 7.501e-011 -10.110 -10.125 -0.015 -3.36
|
|
H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.16
|
|
C(-4) 1.427e-021
|
|
CH4 1.427e-021 1.428e-021 -20.845 -20.845 0.000 32.22
|
|
C(4) 1.100e+000
|
|
CO2 1.099e+000 1.099e+000 0.041 0.041 0.000 26.27
|
|
HCO3- 7.983e-004 7.725e-004 -3.098 -3.112 -0.014 25.49
|
|
CO3-2 8.420e-011 7.381e-011 -10.075 -10.132 -0.057 -2.34
|
|
H(0) 3.239e-014
|
|
H2 1.619e-014 1.620e-014 -13.791 -13.791 0.000 28.54
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.452 -57.452 0.000 31.71
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 95 atm)
|
|
|
|
CH4(g) -17.95 -20.85 -2.90 CH4
|
|
CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630.
|
|
H2(g) -10.65 -13.79 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328.
|
|
O2(g) -54.37 -57.45 -3.09 O2
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 99.73 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.12e-001 liters/mole
|
|
P * Vm / RT: 0.42149 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.00 9.930e+001 0.614 7.901e+000 8.884e+000 9.831e-001
|
|
H2O(g) -0.37 4.297e-001 0.296 3.221e-002 3.845e-002 6.244e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.117e+000 1.116e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.108 Charge balance
|
|
pe = 2.119 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 507
|
|
Density (g/cm3) = 1.01158
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.058e-004
|
|
Mass of water (kg) = 9.993e-001
|
|
Total alkalinity (eq/kg) = 2.200e-010
|
|
Total CO2 (mol/kg) = 1.117e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 99.73
|
|
Electrical balance (eq) = -2.199e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 39
|
|
Total H = 1.109355e+002
|
|
Total O = 5.769921e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.058e-004 7.804e-004 -3.094 -3.108 -0.014 0.00
|
|
OH- 7.711e-011 7.456e-011 -10.113 -10.127 -0.015 -3.34
|
|
H2O 5.551e+001 9.810e-001 1.744 -0.008 0.000 18.16
|
|
C(-4) 2.166e-021
|
|
CH4 2.166e-021 2.166e-021 -20.664 -20.664 0.000 32.22
|
|
C(4) 1.117e+000
|
|
CO2 1.116e+000 1.116e+000 0.048 0.048 0.000 26.31
|
|
HCO3- 8.058e-004 7.796e-004 -3.094 -3.108 -0.014 25.50
|
|
CO3-2 8.463e-011 7.415e-011 -10.072 -10.130 -0.057 -2.30
|
|
H(0) 3.569e-014
|
|
H2 1.785e-014 1.785e-014 -13.748 -13.748 0.000 28.54
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.541 -57.541 0.000 31.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 100 atm)
|
|
|
|
CH4(g) -17.77 -20.66 -2.90 CH4
|
|
CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614.
|
|
H2(g) -10.61 -13.75 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296.
|
|
O2(g) -54.45 -57.54 -3.09 O2
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 104.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.01e-001 liters/mole
|
|
P * Vm / RT: 0.39627 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.02 1.037e+002 0.599 8.884e+000 9.869e+000 9.852e-001
|
|
H2O(g) -0.32 4.774e-001 0.268 3.845e-002 4.543e-002 6.985e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.131e+000 1.131e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.104 Charge balance
|
|
pe = 2.195 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 511
|
|
Density (g/cm3) = 1.01198
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.125e-004
|
|
Mass of water (kg) = 9.992e-001
|
|
Total alkalinity (eq/kg) = 2.203e-010
|
|
Total CO2 (mol/kg) = 1.131e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 104.19
|
|
Electrical balance (eq) = -2.201e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.109216e+002
|
|
Total O = 5.772189e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.125e-004 7.868e-004 -3.090 -3.104 -0.014 0.00
|
|
OH- 7.675e-011 7.420e-011 -10.115 -10.130 -0.015 -3.33
|
|
H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.15
|
|
C(-4) 5.709e-022
|
|
CH4 5.709e-022 5.710e-022 -21.243 -21.243 0.000 32.22
|
|
C(4) 1.131e+000
|
|
CO2 1.131e+000 1.131e+000 0.053 0.053 0.000 26.35
|
|
HCO3- 8.125e-004 7.860e-004 -3.090 -3.105 -0.014 25.51
|
|
CO3-2 8.507e-011 7.449e-011 -10.070 -10.128 -0.058 -2.27
|
|
H(0) 2.541e-014
|
|
H2 1.270e-014 1.271e-014 -13.896 -13.896 0.000 28.54
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.250 -57.250 0.000 31.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 104 atm)
|
|
|
|
CH4(g) -18.35 -21.24 -2.89 CH4
|
|
CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599.
|
|
H2(g) -10.76 -13.90 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268.
|
|
O2(g) -54.16 -57.25 -3.09 O2
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 109.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 9.17e-002 liters/mole
|
|
P * Vm / RT: 0.37734 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.04 1.086e+002 0.582 9.869e+000 1.085e+001 9.855e-001
|
|
H2O(g) -0.27 5.319e-001 0.241 4.543e-002 5.316e-002 7.726e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.146e+000 1.145e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 2.087 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 515
|
|
Density (g/cm3) = 1.01238
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.193e-004
|
|
Mass of water (kg) = 9.990e-001
|
|
Total alkalinity (eq/kg) = 2.205e-010
|
|
Total CO2 (mol/kg) = 1.146e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 109.15
|
|
Electrical balance (eq) = -2.202e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.109061e+002
|
|
Total O = 5.774322e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.193e-004 7.933e-004 -3.087 -3.101 -0.014 0.00
|
|
OH- 7.641e-011 7.386e-011 -10.117 -10.132 -0.015 -3.31
|
|
H2O 5.551e+001 9.805e-001 1.744 -0.009 0.000 18.15
|
|
C(-4) 4.499e-021
|
|
CH4 4.499e-021 4.500e-021 -20.347 -20.347 0.000 32.22
|
|
C(4) 1.146e+000
|
|
CO2 1.145e+000 1.146e+000 0.059 0.059 0.000 26.40
|
|
HCO3- 8.193e-004 7.924e-004 -3.087 -3.101 -0.014 25.53
|
|
CO3-2 8.554e-011 7.487e-011 -10.068 -10.126 -0.058 -2.23
|
|
H(0) 4.229e-014
|
|
H2 2.114e-014 2.115e-014 -13.675 -13.675 0.000 28.54
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.697 -57.697 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 109 atm)
|
|
|
|
CH4(g) -17.46 -20.35 -2.89 CH4
|
|
CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582.
|
|
H2(g) -10.54 -13.67 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241.
|
|
O2(g) -54.60 -57.70 -3.09 O2
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 115.11 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 8.40e-002 liters/mole
|
|
P * Vm / RT: 0.36473 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.145e+002 0.563 1.085e+001 1.184e+001 9.845e-001
|
|
H2O(g) -0.22 5.959e-001 0.216 5.316e-002 6.161e-002 8.453e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.162e+000 1.161e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.097 Charge balance
|
|
pe = 2.020 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 520
|
|
Density (g/cm3) = 1.01284
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.267e-004
|
|
Mass of water (kg) = 9.989e-001
|
|
Total alkalinity (eq/kg) = 2.206e-010
|
|
Total CO2 (mol/kg) = 1.162e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 115.11
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.108892e+002
|
|
Total O = 5.776576e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.267e-004 8.003e-004 -3.083 -3.097 -0.014 0.00
|
|
OH- 7.608e-011 7.354e-011 -10.119 -10.133 -0.015 -3.29
|
|
H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.14
|
|
C(-4) 1.643e-020
|
|
CH4 1.643e-020 1.643e-020 -19.784 -19.784 0.000 32.22
|
|
C(4) 1.162e+000
|
|
CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 26.45
|
|
HCO3- 8.267e-004 7.995e-004 -3.083 -3.097 -0.015 25.55
|
|
CO3-2 8.611e-011 7.533e-011 -10.065 -10.123 -0.058 -2.19
|
|
H(0) 5.801e-014
|
|
H2 2.900e-014 2.901e-014 -13.538 -13.537 0.000 28.53
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.977 -57.977 0.000 31.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 115 atm)
|
|
|
|
CH4(g) -16.90 -19.78 -2.88 CH4
|
|
CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563.
|
|
H2(g) -10.40 -13.54 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216.
|
|
O2(g) -54.88 -57.98 -3.10 O2
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 122.59 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 7.76e-002 liters/mole
|
|
P * Vm / RT: 0.35858 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.09 1.219e+002 0.541 1.184e+001 1.282e+001 9.826e-001
|
|
H2O(g) -0.17 6.729e-001 0.192 6.161e-002 7.076e-002 9.149e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.180e+000 1.178e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.092 Charge balance
|
|
pe = 2.061 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 525
|
|
Density (g/cm3) = 1.01337
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.352e-004
|
|
Mass of water (kg) = 9.987e-001
|
|
Total alkalinity (eq/kg) = 2.205e-010
|
|
Total CO2 (mol/kg) = 1.180e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 122.59
|
|
Electrical balance (eq) = -2.202e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.108709e+002
|
|
Total O = 5.779145e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.352e-004 8.085e-004 -3.078 -3.092 -0.014 0.00
|
|
OH- 7.575e-011 7.320e-011 -10.121 -10.135 -0.015 -3.26
|
|
H2O 5.551e+001 9.799e-001 1.744 -0.009 0.000 18.14
|
|
C(-4) 8.553e-021
|
|
CH4 8.553e-021 8.554e-021 -20.068 -20.068 0.000 32.22
|
|
C(4) 1.180e+000
|
|
CO2 1.179e+000 1.179e+000 0.071 0.071 0.000 26.52
|
|
HCO3- 8.352e-004 8.076e-004 -3.078 -3.093 -0.015 25.57
|
|
CO3-2 8.683e-011 7.591e-011 -10.061 -10.120 -0.058 -2.13
|
|
H(0) 4.883e-014
|
|
H2 2.441e-014 2.442e-014 -13.612 -13.612 0.000 28.53
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.834 -57.834 0.000 31.65
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 123 atm)
|
|
|
|
CH4(g) -17.19 -20.07 -2.88 CH4
|
|
CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541.
|
|
H2(g) -10.48 -13.61 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192.
|
|
O2(g) -54.73 -57.83 -3.10 O2
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 132.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 7.20e-002 liters/mole
|
|
P * Vm / RT: 0.35909 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.12 1.314e+002 0.516 1.282e+001 1.380e+001 9.799e-001
|
|
H2O(g) -0.12 7.671e-001 0.170 7.076e-002 8.056e-002 9.798e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.200e+000 1.198e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.087 Charge balance
|
|
pe = 2.129 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 532
|
|
Density (g/cm3) = 1.01401
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.454e-004
|
|
Mass of water (kg) = 9.985e-001
|
|
Total alkalinity (eq/kg) = 2.205e-010
|
|
Total CO2 (mol/kg) = 1.200e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 132.19
|
|
Electrical balance (eq) = -2.201e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.108513e+002
|
|
Total O = 5.782185e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.454e-004 8.182e-004 -3.073 -3.087 -0.014 0.00
|
|
OH- 7.540e-011 7.286e-011 -10.123 -10.138 -0.015 -3.23
|
|
H2O 5.551e+001 9.796e-001 1.744 -0.009 0.000 18.13
|
|
C(-4) 2.676e-021
|
|
CH4 2.676e-021 2.677e-021 -20.572 -20.572 0.000 32.22
|
|
C(4) 1.200e+000
|
|
CO2 1.199e+000 1.199e+000 0.079 0.079 0.000 26.61
|
|
HCO3- 8.454e-004 8.173e-004 -3.073 -3.088 -0.015 25.60
|
|
CO3-2 8.775e-011 7.666e-011 -10.057 -10.115 -0.059 -2.06
|
|
H(0) 3.612e-014
|
|
H2 1.806e-014 1.806e-014 -13.743 -13.743 0.000 28.53
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.580 -57.580 0.000 31.63
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 132 atm)
|
|
|
|
CH4(g) -17.71 -20.57 -2.87 CH4
|
|
CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516.
|
|
H2(g) -10.61 -13.74 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170.
|
|
O2(g) -54.47 -57.58 -3.11 O2
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 144.55 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.73e-002 liters/mole
|
|
P * Vm / RT: 0.36659 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.16 1.437e+002 0.488 1.380e+001 1.478e+001 9.766e-001
|
|
H2O(g) -0.05 8.840e-001 0.148 8.056e-002 9.094e-002 1.038e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.224e+000 1.221e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.081 Charge balance
|
|
pe = 2.136 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 539
|
|
Density (g/cm3) = 1.01478
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.577e-004
|
|
Mass of water (kg) = 9.983e-001
|
|
Total alkalinity (eq/kg) = 2.208e-010
|
|
Total CO2 (mol/kg) = 1.224e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 144.55
|
|
Electrical balance (eq) = -2.204e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 61
|
|
Total H = 1.108306e+002
|
|
Total O = 5.785824e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.577e-004 8.299e-004 -3.067 -3.081 -0.014 0.00
|
|
OH- 7.505e-011 7.250e-011 -10.125 -10.140 -0.015 -3.19
|
|
H2O 5.551e+001 9.792e-001 1.744 -0.009 0.000 18.12
|
|
C(-4) 2.616e-021
|
|
CH4 2.616e-021 2.616e-021 -20.582 -20.582 0.000 32.22
|
|
C(4) 1.224e+000
|
|
CO2 1.223e+000 1.223e+000 0.087 0.087 0.000 26.72
|
|
HCO3- 8.577e-004 8.290e-004 -3.067 -3.081 -0.015 25.63
|
|
CO3-2 8.893e-011 7.763e-011 -10.051 -10.110 -0.059 -1.97
|
|
H(0) 3.542e-014
|
|
H2 1.771e-014 1.772e-014 -13.752 -13.752 0.000 28.52
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.574 -57.574 0.000 31.61
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 145 atm)
|
|
|
|
CH4(g) -17.73 -20.58 -2.86 CH4
|
|
CO2(g) 1.74 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488.
|
|
H2(g) -10.62 -13.75 -3.14 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148.
|
|
O2(g) -54.46 -57.57 -3.12 O2
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the 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+000 liters
|
|
Molar volume: 6.31e-002 liters/mole
|
|
P * Vm / RT: 0.38152 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.20 1.594e+002 0.457 1.478e+001 1.575e+001 9.728e-001
|
|
H2O(g) 0.01 1.030e+000 0.129 9.094e-002 1.018e-001 1.087e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.251e+000 1.249e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.074 Charge balance
|
|
pe = 2.173 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 548
|
|
Density (g/cm3) = 1.01572
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.725e-004
|
|
Mass of water (kg) = 9.982e-001
|
|
Total alkalinity (eq/kg) = 2.277e-010
|
|
Total CO2 (mol/kg) = 1.251e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 160.38
|
|
Electrical balance (eq) = -2.273e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 55
|
|
Total H = 1.108088e+002
|
|
Total O = 5.790177e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.725e-004 8.440e-004 -3.059 -3.074 -0.014 0.00
|
|
OH- 7.469e-011 7.214e-011 -10.127 -10.142 -0.015 -3.14
|
|
H2O 5.551e+001 9.787e-001 1.744 -0.009 0.000 18.11
|
|
C(-4) 1.515e-021
|
|
CH4 1.515e-021 1.515e-021 -20.820 -20.820 0.000 32.22
|
|
C(4) 1.251e+000
|
|
CO2 1.250e+000 1.250e+000 0.097 0.097 0.000 26.86
|
|
HCO3- 8.725e-004 8.431e-004 -3.059 -3.074 -0.015 25.68
|
|
CO3-2 9.046e-011 7.889e-011 -10.044 -10.103 -0.059 -1.86
|
|
H(0) 3.039e-014
|
|
H2 1.519e-014 1.520e-014 -13.818 -13.818 0.000 28.51
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.455 -57.455 0.000 31.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 160 atm)
|
|
|
|
CH4(g) -17.98 -20.82 -2.84 CH4
|
|
CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457.
|
|
H2(g) -10.68 -13.82 -3.14 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129.
|
|
O2(g) -54.33 -57.46 -3.12 O2
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 180.54 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.94e-002 liters/mole
|
|
P * Vm / RT: 0.40446 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.25 1.793e+002 0.426 1.575e+001 1.672e+001 9.686e-001
|
|
H2O(g) 0.08 1.213e+000 0.111 1.018e-001 1.131e-001 1.125e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.283e+000 1.280e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.065 Charge balance
|
|
pe = 2.294 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 560
|
|
Density (g/cm3) = 1.01686
|
|
Activity of water = 0.978
|
|
Ionic strength = 8.903e-004
|
|
Mass of water (kg) = 9.979e-001
|
|
Total alkalinity (eq/kg) = 2.282e-010
|
|
Total CO2 (mol/kg) = 1.283e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 180.54
|
|
Electrical balance (eq) = -2.277e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 70
|
|
Total H = 1.107863e+002
|
|
Total O = 5.795340e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.903e-004 8.610e-004 -3.050 -3.065 -0.015 0.00
|
|
OH- 7.435e-011 7.178e-011 -10.129 -10.144 -0.015 -3.07
|
|
H2O 5.551e+001 9.782e-001 1.744 -0.010 0.000 18.09
|
|
C(-4) 1.926e-022
|
|
CH4 1.926e-022 1.927e-022 -21.715 -21.715 0.000 32.22
|
|
C(4) 1.283e+000
|
|
CO2 1.282e+000 1.282e+000 0.108 0.108 0.000 27.03
|
|
HCO3- 8.903e-004 8.601e-004 -3.050 -3.065 -0.015 25.74
|
|
CO3-2 9.243e-011 8.051e-011 -10.034 -10.094 -0.060 -1.71
|
|
H(0) 1.778e-014
|
|
H2 8.888e-015 8.890e-015 -14.051 -14.051 0.000 28.51
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -57.007 -57.007 0.000 31.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 181 atm)
|
|
|
|
CH4(g) -18.89 -21.72 -2.82 CH4
|
|
CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426.
|
|
H2(g) -10.91 -14.05 -3.14 H2
|
|
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111.
|
|
O2(g) -53.87 -57.01 -3.14 O2
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 205.97 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.62e-002 liters/mole
|
|
P * Vm / RT: 0.43616 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.31 2.045e+002 0.395 1.672e+001 1.768e+001 9.640e-001
|
|
H2O(g) 0.16 1.441e+000 0.095 1.131e-001 1.246e-001 1.149e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.319e+000 1.316e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.055 Charge balance
|
|
pe = 14.350 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 573
|
|
Density (g/cm3) = 1.01821
|
|
Activity of water = 0.978
|
|
Ionic strength = 9.117e-004
|
|
Mass of water (kg) = 9.977e-001
|
|
Total alkalinity (eq/kg) = 2.282e-010
|
|
Total CO2 (mol/kg) = 1.319e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 205.97
|
|
Electrical balance (eq) = -2.277e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 64
|
|
Total H = 1.107633e+002
|
|
Total O = 5.801399e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.117e-004 8.815e-004 -3.040 -3.055 -0.015 0.00
|
|
OH- 7.404e-011 7.145e-011 -10.131 -10.146 -0.015 -2.99
|
|
H2O 5.551e+001 9.776e-001 1.744 -0.010 0.000 18.07
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.086 -118.086 0.000 32.22
|
|
C(4) 1.319e+000
|
|
CO2 1.318e+000 1.319e+000 0.120 0.120 0.000 27.25
|
|
HCO3- 9.117e-004 8.805e-004 -3.040 -3.055 -0.015 25.81
|
|
CO3-2 9.494e-011 8.258e-011 -10.023 -10.083 -0.061 -1.54
|
|
H(0) 1.400e-038
|
|
H2 7.002e-039 7.003e-039 -38.155 -38.155 0.000 28.49
|
|
O(0) 3.012e-009
|
|
O2 1.506e-009 1.506e-009 -8.822 -8.822 0.000 31.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 206 atm)
|
|
|
|
CH4(g) -115.29 -118.09 -2.80 CH4
|
|
CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395.
|
|
H2(g) -35.02 -38.15 -3.14 H2
|
|
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095.
|
|
O2(g) -5.67 -8.82 -3.15 O2
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 237.81 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.33e-002 liters/mole
|
|
P * Vm / RT: 0.47756 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.37 2.361e+002 0.365 1.768e+001 1.864e+001 9.591e-001
|
|
H2O(g) 0.24 1.724e+000 0.081 1.246e-001 1.361e-001 1.157e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.360e+000 1.357e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.043 Charge balance
|
|
pe = 14.361 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 589
|
|
Density (g/cm3) = 1.01982
|
|
Activity of water = 0.977
|
|
Ionic strength = 9.375e-004
|
|
Mass of water (kg) = 9.975e-001
|
|
Total alkalinity (eq/kg) = 2.282e-010
|
|
Total CO2 (mol/kg) = 1.360e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 237.81
|
|
Electrical balance (eq) = -2.276e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 15
|
|
Total H = 1.107402e+002
|
|
Total O = 5.808417e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.375e-004 9.060e-004 -3.028 -3.043 -0.015 0.00
|
|
OH- 7.377e-011 7.117e-011 -10.132 -10.148 -0.016 -2.89
|
|
H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.05
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.089 -118.089 0.000 32.22
|
|
C(4) 1.360e+000
|
|
CO2 1.359e+000 1.360e+000 0.133 0.133 0.000 27.52
|
|
HCO3- 9.375e-004 9.050e-004 -3.028 -3.043 -0.015 25.90
|
|
CO3-2 9.815e-011 8.524e-011 -10.008 -10.069 -0.061 -1.32
|
|
H(0) 1.356e-038
|
|
H2 6.781e-039 6.782e-039 -38.169 -38.169 0.000 28.48
|
|
O(0) 3.013e-009
|
|
O2 1.506e-009 1.507e-009 -8.822 -8.822 0.000 31.42
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 238 atm)
|
|
|
|
CH4(g) -115.32 -118.09 -2.77 CH4
|
|
CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365.
|
|
H2(g) -35.03 -38.17 -3.14 H2
|
|
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081.
|
|
O2(g) -5.65 -8.82 -3.17 O2
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 277.42 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.06e-002 liters/mole
|
|
P * Vm / RT: 0.52985 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.753e+002 0.338 1.864e+001 1.960e+001 9.542e-001
|
|
H2O(g) 0.32 2.074e+000 0.069 1.361e-001 1.476e-001 1.146e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.407e+000 1.403e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.029 Charge balance
|
|
pe = 14.375 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 608
|
|
Density (g/cm3) = 1.02170
|
|
Activity of water = 0.976
|
|
Ionic strength = 9.683e-004
|
|
Mass of water (kg) = 9.973e-001
|
|
Total alkalinity (eq/kg) = 2.281e-010
|
|
Total CO2 (mol/kg) = 1.407e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 277.42
|
|
Electrical balance (eq) = -2.275e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.107173e+002
|
|
Total O = 5.816425e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.683e-004 9.355e-004 -3.014 -3.029 -0.015 0.00
|
|
OH- 7.358e-011 7.095e-011 -10.133 -10.149 -0.016 -2.76
|
|
H2O 5.551e+001 9.761e-001 1.744 -0.011 0.000 18.02
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.094 -118.093 0.000 32.22
|
|
C(4) 1.407e+000
|
|
CO2 1.406e+000 1.406e+000 0.148 0.148 0.000 27.84
|
|
HCO3- 9.683e-004 9.343e-004 -3.014 -3.029 -0.016 26.01
|
|
CO3-2 1.022e-010 8.862e-011 -9.990 -10.052 -0.062 -1.05
|
|
H(0) 1.303e-038
|
|
H2 6.517e-039 6.518e-039 -38.186 -38.186 0.000 28.47
|
|
O(0) 3.014e-009
|
|
O2 1.507e-009 1.507e-009 -8.822 -8.822 0.000 31.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 277 atm)
|
|
|
|
CH4(g) -115.36 -118.09 -2.74 CH4
|
|
CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338.
|
|
H2(g) -35.05 -38.19 -3.14 H2
|
|
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069.
|
|
O2(g) -5.63 -8.82 -3.19 O2
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 326.43 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.83e-002 liters/mole
|
|
P * Vm / RT: 0.59453 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.51 3.239e+002 0.315 1.960e+001 2.055e+001 9.496e-001
|
|
H2O(g) 0.40 2.502e+000 0.059 1.476e-001 1.587e-001 1.113e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.457e+000 1.453e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.013 Charge balance
|
|
pe = 14.390 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 631
|
|
Density (g/cm3) = 1.02390
|
|
Activity of water = 0.975
|
|
Ionic strength = 1.005e-003
|
|
Mass of water (kg) = 9.971e-001
|
|
Total alkalinity (eq/kg) = 2.281e-010
|
|
Total CO2 (mol/kg) = 1.457e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 326.43
|
|
Electrical balance (eq) = -2.274e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.106950e+002
|
|
Total O = 5.825401e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.005e-003 9.708e-004 -2.998 -3.013 -0.015 0.00
|
|
OH- 7.349e-011 7.082e-011 -10.134 -10.150 -0.016 -2.62
|
|
H2O 5.551e+001 9.752e-001 1.744 -0.011 0.000 17.98
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.101 -118.101 0.000 32.22
|
|
C(4) 1.457e+000
|
|
CO2 1.456e+000 1.457e+000 0.163 0.163 0.000 28.23
|
|
HCO3- 1.005e-003 9.696e-004 -2.998 -3.013 -0.016 26.14
|
|
CO3-2 1.075e-010 9.294e-011 -9.969 -10.032 -0.063 -0.72
|
|
H(0) 1.241e-038
|
|
H2 6.206e-039 6.207e-039 -38.207 -38.207 0.000 28.45
|
|
O(0) 3.014e-009
|
|
O2 1.507e-009 1.507e-009 -8.822 -8.822 0.000 31.25
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 326 atm)
|
|
|
|
CH4(g) -115.40 -118.10 -2.70 CH4
|
|
CO2(g) 1.76 0.16 -1.60 CO2 Pressure 323.9 atm, phi 0.315.
|
|
H2(g) -35.07 -38.21 -3.14 H2
|
|
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059.
|
|
O2(g) -5.60 -8.82 -3.22 O2
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 386.88 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.62e-002 liters/mole
|
|
P * Vm / RT: 0.67352 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.58 3.839e+002 0.296 2.055e+001 2.149e+001 9.455e-001
|
|
H2O(g) 0.48 3.023e+000 0.051 1.587e-001 1.693e-001 1.055e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.512e+000 1.508e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.994 Charge balance
|
|
pe = 14.408 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 659
|
|
Density (g/cm3) = 1.02643
|
|
Activity of water = 0.974
|
|
Ionic strength = 1.050e-003
|
|
Mass of water (kg) = 9.969e-001
|
|
Total alkalinity (eq/kg) = 2.280e-010
|
|
Total CO2 (mol/kg) = 1.512e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 386.88
|
|
Electrical balance (eq) = -2.273e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.106739e+002
|
|
Total O = 5.835241e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.050e-003 1.013e-003 -2.979 -2.994 -0.015 0.00
|
|
OH- 7.353e-011 7.082e-011 -10.134 -10.150 -0.016 -2.44
|
|
H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.94
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.113 -118.113 0.000 32.22
|
|
C(4) 1.512e+000
|
|
CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 28.69
|
|
HCO3- 1.050e-003 1.012e-003 -2.979 -2.995 -0.016 26.30
|
|
CO3-2 1.142e-010 9.848e-011 -9.942 -10.007 -0.064 -0.34
|
|
H(0) 1.169e-038
|
|
H2 5.844e-039 5.845e-039 -38.233 -38.233 0.000 28.42
|
|
O(0) 3.015e-009
|
|
O2 1.507e-009 1.508e-009 -8.822 -8.822 0.000 31.14
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 387 atm)
|
|
|
|
CH4(g) -115.47 -118.11 -2.65 CH4
|
|
CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296.
|
|
H2(g) -35.10 -38.23 -3.14 H2
|
|
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051.
|
|
O2(g) -5.56 -8.82 -3.26 O2
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 461.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.42e-002 liters/mole
|
|
P * Vm / RT: 0.76939 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.577e+002 0.282 2.149e+001 2.244e+001 9.428e-001
|
|
H2O(g) 0.56 3.651e+000 0.044 1.693e-001 1.789e-001 9.688e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.570e+000 1.565e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.973 Charge balance
|
|
pe = 14.428 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 693
|
|
Density (g/cm3) = 1.02933
|
|
Activity of water = 0.973
|
|
Ionic strength = 1.104e-003
|
|
Mass of water (kg) = 9.968e-001
|
|
Total alkalinity (eq/kg) = 2.279e-010
|
|
Total CO2 (mol/kg) = 1.570e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 461.38
|
|
Electrical balance (eq) = -2.271e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.106545e+002
|
|
Total O = 5.845704e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.104e-003 1.065e-003 -2.957 -2.973 -0.016 0.00
|
|
OH- 7.376e-011 7.097e-011 -10.132 -10.149 -0.017 -2.23
|
|
H2O 5.551e+001 9.733e-001 1.744 -0.012 0.000 17.89
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.129 -118.129 0.000 32.22
|
|
C(4) 1.570e+000
|
|
CO2 1.569e+000 1.569e+000 0.196 0.196 0.000 29.24
|
|
HCO3- 1.104e-003 1.063e-003 -2.957 -2.973 -0.016 26.48
|
|
CO3-2 1.228e-010 1.056e-010 -9.911 -9.976 -0.065 0.12
|
|
H(0) 1.086e-038
|
|
H2 5.429e-039 5.430e-039 -38.265 -38.265 0.000 28.40
|
|
O(0) 3.015e-009
|
|
O2 1.508e-009 1.508e-009 -8.822 -8.822 0.000 31.01
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 461 atm)
|
|
|
|
CH4(g) -115.54 -118.13 -2.58 CH4
|
|
CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282.
|
|
H2(g) -35.13 -38.27 -3.14 H2
|
|
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044.
|
|
O2(g) -5.52 -8.82 -3.30 O2
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 553.39 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.24e-002 liters/mole
|
|
P * Vm / RT: 0.88558 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.490e+002 0.274 2.244e+001 2.338e+001 9.426e-001
|
|
H2O(g) 0.64 4.402e+000 0.039 1.789e-001 1.875e-001 8.515e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.628e+000 1.622e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.948 Charge balance
|
|
pe = 14.451 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 734
|
|
Density (g/cm3) = 1.03265
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.170e-003
|
|
Mass of water (kg) = 9.966e-001
|
|
Total alkalinity (eq/kg) = 2.275e-010
|
|
Total CO2 (mol/kg) = 1.628e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 553.39
|
|
Electrical balance (eq) = -2.267e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.106375e+002
|
|
Total O = 5.856342e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.170e-003 1.127e-003 -2.932 -2.948 -0.016 0.00
|
|
OH- 7.420e-011 7.134e-011 -10.130 -10.147 -0.017 -1.98
|
|
H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.82
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.151 -118.151 0.000 32.22
|
|
C(4) 1.628e+000
|
|
CO2 1.627e+000 1.627e+000 0.211 0.211 0.000 29.87
|
|
HCO3- 1.170e-003 1.126e-003 -2.932 -2.949 -0.017 26.70
|
|
CO3-2 1.341e-010 1.150e-010 -9.872 -9.939 -0.067 0.66
|
|
H(0) 9.919e-039
|
|
H2 4.959e-039 4.961e-039 -38.305 -38.304 0.000 28.36
|
|
O(0) 3.016e-009
|
|
O2 1.508e-009 1.508e-009 -8.822 -8.822 0.000 30.86
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 553 atm)
|
|
|
|
CH4(g) -115.64 -118.15 -2.51 CH4
|
|
CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274.
|
|
H2(g) -35.17 -38.30 -3.14 H2
|
|
H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039.
|
|
O2(g) -5.47 -8.82 -3.35 O2
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 667.73 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.08e-002 liters/mole
|
|
P * Vm / RT: 1.02701 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.82 6.624e+002 0.272 2.338e+001 2.432e+001 9.463e-001
|
|
H2O(g) 0.72 5.295e+000 0.035 1.875e-001 1.944e-001 6.976e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.682e+000 1.676e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.919 Charge balance
|
|
pe = 14.478 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 784
|
|
Density (g/cm3) = 1.03642
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.251e-003
|
|
Mass of water (kg) = 9.965e-001
|
|
Total alkalinity (eq/kg) = 2.273e-010
|
|
Total CO2 (mol/kg) = 1.682e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 667.73
|
|
Electrical balance (eq) = -2.265e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.106236e+002
|
|
Total O = 5.866377e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.251e-003 1.204e-003 -2.903 -2.919 -0.017 0.00
|
|
OH- 7.494e-011 7.198e-011 -10.125 -10.143 -0.018 -1.68
|
|
H2O 5.551e+001 9.714e-001 1.744 -0.013 0.000 17.74
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.181 -118.180 0.000 32.22
|
|
C(4) 1.682e+000
|
|
CO2 1.681e+000 1.681e+000 0.225 0.226 0.000 30.61
|
|
HCO3- 1.251e-003 1.202e-003 -2.903 -2.920 -0.017 26.97
|
|
CO3-2 1.493e-010 1.274e-010 -9.826 -9.895 -0.069 1.29
|
|
H(0) 8.869e-039
|
|
H2 4.434e-039 4.436e-039 -38.353 -38.353 0.000 28.33
|
|
O(0) 3.016e-009
|
|
O2 1.508e-009 1.509e-009 -8.822 -8.821 0.000 30.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 668 atm)
|
|
|
|
CH4(g) -115.76 -118.18 -2.42 CH4
|
|
CO2(g) 1.74 0.23 -1.52 CO2 Pressure 662.4 atm, phi 0.272.
|
|
H2(g) -35.22 -38.35 -3.14 H2
|
|
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035.
|
|
O2(g) -5.40 -8.82 -3.42 O2
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 811.50 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 3.92e-002 liters/mole
|
|
P * Vm / RT: 1.20102 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.91 8.051e+002 0.278 2.432e+001 2.528e+001 9.569e-001
|
|
H2O(g) 0.80 6.351e+000 0.032 1.944e-001 1.994e-001 4.991e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.725e+000 1.719e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.886 Charge balance
|
|
pe = 14.509 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 848
|
|
Density (g/cm3) = 1.04075
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.353e-003
|
|
Mass of water (kg) = 9.964e-001
|
|
Total alkalinity (eq/kg) = 2.269e-010
|
|
Total CO2 (mol/kg) = 1.725e+000
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 811.50
|
|
Electrical balance (eq) = -2.260e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.106136e+002
|
|
Total O = 5.874502e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.353e-003 1.301e-003 -2.869 -2.886 -0.017 0.00
|
|
OH- 7.608e-011 7.297e-011 -10.119 -10.137 -0.018 -1.34
|
|
H2O 5.551e+001 9.706e-001 1.744 -0.013 0.000 17.65
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -118.221 -118.221 0.000 32.22
|
|
C(4) 1.725e+000
|
|
CO2 1.724e+000 1.725e+000 0.237 0.237 0.000 31.47
|
|
HCO3- 1.353e-003 1.299e-003 -2.869 -2.886 -0.018 27.27
|
|
CO3-2 1.701e-010 1.445e-010 -9.769 -9.840 -0.071 2.04
|
|
H(0) 7.711e-039
|
|
H2 3.856e-039 3.857e-039 -38.414 -38.414 0.000 28.29
|
|
O(0) 3.016e-009
|
|
O2 1.508e-009 1.509e-009 -8.822 -8.821 0.000 30.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 811 atm)
|
|
|
|
CH4(g) -115.91 -118.22 -2.31 CH4
|
|
CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278.
|
|
H2(g) -35.28 -38.41 -3.14 H2
|
|
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032.
|
|
O2(g) -5.32 -8.82 -3.50 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 3.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 3
|
|
75
|
|
USER_GRAPH 2
|
|
-headings 75.oC
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 0.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 7.51e+001 liters/mole
|
|
P * Vm / RT: 0.99605 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000
|
|
H2O(g) -0.42 3.792e-001 0.996 0.000e+000 1.332e-002 1.332e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.344 Charge balance
|
|
pe = -0.699 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 0
|
|
Density (g/cm3) = 0.97481
|
|
Activity of water = 1.000
|
|
Ionic strength = 4.532e-007
|
|
Mass of water (kg) = 9.998e-001
|
|
Total alkalinity (eq/kg) = 2.209e-010
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 0.38
|
|
Electrical balance (eq) = -2.208e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
|
|
Iterations = 21
|
|
Total H = 1.109858e+002
|
|
Total O = 5.549289e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 4.533e-007 4.529e-007 -6.344 -6.344 -0.000 -4.48
|
|
H+ 4.531e-007 4.527e-007 -6.344 -6.344 -0.000 0.00
|
|
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.48
|
|
H(0) 4.726e-015
|
|
H2 2.363e-015 2.363e-015 -14.627 -14.627 0.000 28.58
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -49.308 -49.308 0.000 32.99
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 0 atm)
|
|
|
|
H2(g) -11.49 -14.63 -3.13 H2
|
|
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996.
|
|
O2(g) -46.21 -49.31 -3.10 O2
|
|
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 20.22 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.31e+000 liters/mole
|
|
P * Vm / RT: 0.92873 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.30 1.978e+001 0.933 0.000e+000 7.456e-001 7.456e-001
|
|
H2O(g) -0.36 4.352e-001 0.875 1.332e-002 1.640e-002 3.078e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.544e-001 2.544e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.457 Charge balance
|
|
pe = 2.178 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 327
|
|
Density (g/cm3) = 0.98108
|
|
Activity of water = 0.996
|
|
Ionic strength = 3.574e-004
|
|
Mass of water (kg) = 9.997e-001
|
|
Total alkalinity (eq/kg) = 2.203e-010
|
|
Total CO2 (mol/kg) = 2.544e-001
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 20.22
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.109796e+002
|
|
Total O = 5.599852e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 3.574e-004 3.492e-004 -3.447 -3.457 -0.010 0.00
|
|
OH- 6.080e-010 5.936e-010 -9.216 -9.227 -0.010 -4.37
|
|
H2O 5.551e+001 9.957e-001 1.744 -0.002 0.000 18.46
|
|
C(-4) 3.264e-028
|
|
CH4 3.264e-028 3.265e-028 -27.486 -27.486 0.000 32.22
|
|
C(4) 2.544e-001
|
|
CO2 2.541e-001 2.541e-001 -0.595 -0.595 0.000 22.79
|
|
HCO3- 3.574e-004 3.490e-004 -3.447 -3.457 -0.010 24.57
|
|
CO3-2 8.398e-011 7.637e-011 -10.076 -10.117 -0.041 -4.26
|
|
H(0) 4.870e-015
|
|
H2 2.435e-015 2.435e-015 -14.613 -14.613 0.000 28.57
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -49.354 -49.354 0.000 32.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 20 atm)
|
|
|
|
CH4(g) -24.45 -27.49 -3.04 CH4
|
|
CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933.
|
|
H2(g) -11.48 -14.61 -3.13 H2
|
|
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875.
|
|
O2(g) -46.24 -49.35 -3.11 O2
|
|
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 38.63 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.38e-001 liters/mole
|
|
P * Vm / RT: 0.86269 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.58 3.813e+001 0.875 7.456e-001 1.547e+000 8.016e-001
|
|
H2O(g) -0.30 4.989e-001 0.770 1.640e-002 2.024e-002 3.840e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 4.529e-001 4.528e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.330 Charge balance
|
|
pe = 2.118 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 438
|
|
Density (g/cm3) = 0.98595
|
|
Activity of water = 0.992
|
|
Ionic strength = 4.805e-004
|
|
Mass of water (kg) = 9.996e-001
|
|
Total alkalinity (eq/kg) = 2.206e-010
|
|
Total CO2 (mol/kg) = 4.529e-001
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 38.63
|
|
Electrical balance (eq) = -2.205e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.109719e+002
|
|
Total O = 5.639151e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.805e-004 4.678e-004 -3.318 -3.330 -0.012 0.00
|
|
OH- 4.607e-010 4.481e-010 -9.337 -9.349 -0.012 -4.29
|
|
H2O 5.551e+001 9.923e-001 1.744 -0.003 0.000 18.45
|
|
C(-4) 1.787e-026
|
|
CH4 1.787e-026 1.787e-026 -25.748 -25.748 0.000 32.22
|
|
C(4) 4.529e-001
|
|
CO2 4.525e-001 4.525e-001 -0.344 -0.344 0.000 23.05
|
|
HCO3- 4.805e-004 4.675e-004 -3.318 -3.330 -0.012 24.64
|
|
CO3-2 8.677e-011 7.778e-011 -10.062 -10.109 -0.047 -4.07
|
|
H(0) 1.132e-014
|
|
H2 5.661e-015 5.662e-015 -14.247 -14.247 0.000 28.56
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.104 -50.104 0.000 32.88
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 39 atm)
|
|
|
|
CH4(g) -22.73 -25.75 -3.02 CH4
|
|
CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875.
|
|
H2(g) -11.11 -14.25 -3.13 H2
|
|
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770.
|
|
O2(g) -46.99 -50.10 -3.12 O2
|
|
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 55.37 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.13e-001 liters/mole
|
|
P * Vm / RT: 0.80076 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.74 5.480e+001 0.825 1.547e+000 2.395e+000 8.481e-001
|
|
H2O(g) -0.24 5.705e-001 0.679 2.024e-002 2.494e-002 4.695e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 6.049e-001 6.047e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.265 Charge balance
|
|
pe = 2.052 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 509
|
|
Density (g/cm3) = 0.98968
|
|
Activity of water = 0.990
|
|
Ionic strength = 5.585e-004
|
|
Mass of water (kg) = 9.995e-001
|
|
Total alkalinity (eq/kg) = 2.204e-010
|
|
Total CO2 (mol/kg) = 6.049e-001
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 55.37
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.109626e+002
|
|
Total O = 5.669061e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.585e-004 5.428e-004 -3.253 -3.265 -0.012 0.00
|
|
OH- 4.021e-010 3.903e-010 -9.396 -9.409 -0.013 -4.23
|
|
H2O 5.551e+001 9.897e-001 1.744 -0.004 0.000 18.43
|
|
C(-4) 2.597e-025
|
|
CH4 2.597e-025 2.598e-025 -24.585 -24.585 0.000 32.22
|
|
C(4) 6.049e-001
|
|
CO2 6.044e-001 6.045e-001 -0.219 -0.219 0.000 23.28
|
|
HCO3- 5.585e-004 5.424e-004 -3.253 -3.266 -0.013 24.71
|
|
CO3-2 8.893e-011 7.908e-011 -10.051 -10.102 -0.051 -3.92
|
|
H(0) 2.033e-014
|
|
H2 1.017e-014 1.017e-014 -13.993 -13.993 0.000 28.55
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.628 -50.628 0.000 32.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 55 atm)
|
|
|
|
CH4(g) -21.58 -24.59 -3.01 CH4
|
|
CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825.
|
|
H2(g) -10.86 -13.99 -3.13 H2
|
|
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679.
|
|
O2(g) -47.50 -50.63 -3.13 O2
|
|
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 70.36 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 3.02e-001 liters/mole
|
|
P * Vm / RT: 0.74391 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.84 6.971e+001 0.782 2.395e+000 3.280e+000 8.849e-001
|
|
H2O(g) -0.19 6.498e-001 0.600 2.494e-002 3.057e-002 5.638e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.202e-001 7.198e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.226 Charge balance
|
|
pe = 2.089 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 558
|
|
Density (g/cm3) = 0.99253
|
|
Activity of water = 0.988
|
|
Ionic strength = 6.124e-004
|
|
Mass of water (kg) = 9.994e-001
|
|
Total alkalinity (eq/kg) = 2.208e-010
|
|
Total CO2 (mol/kg) = 7.202e-001
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 70.36
|
|
Electrical balance (eq) = -2.207e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 18
|
|
Total H = 1.109513e+002
|
|
Total O = 5.691516e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.124e-004 5.944e-004 -3.213 -3.226 -0.013 0.00
|
|
OH- 3.712e-010 3.599e-010 -9.430 -9.444 -0.014 -4.17
|
|
H2O 5.551e+001 9.877e-001 1.744 -0.005 0.000 18.42
|
|
C(-4) 3.146e-025
|
|
CH4 3.146e-025 3.147e-025 -24.502 -24.502 0.000 32.22
|
|
C(4) 7.202e-001
|
|
CO2 7.196e-001 7.197e-001 -0.143 -0.143 0.000 23.48
|
|
HCO3- 6.124e-004 5.939e-004 -3.213 -3.226 -0.013 24.76
|
|
CO3-2 9.072e-011 8.025e-011 -10.042 -10.096 -0.053 -3.78
|
|
H(0) 2.021e-014
|
|
H2 1.011e-014 1.011e-014 -13.995 -13.995 0.000 28.54
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.637 -50.637 0.000 32.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 70 atm)
|
|
|
|
CH4(g) -21.51 -24.50 -2.99 CH4
|
|
CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782.
|
|
H2(g) -10.86 -14.00 -3.13 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600.
|
|
O2(g) -47.50 -50.64 -3.14 O2
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 83.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 2.36e-001 liters/mole
|
|
P * Vm / RT: 0.69269 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.92 8.298e+001 0.745 3.280e+000 4.193e+000 9.128e-001
|
|
H2O(g) -0.13 7.367e-001 0.533 3.057e-002 3.723e-002 6.652e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.075e-001 8.069e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.200 Charge balance
|
|
pe = 2.034 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 593
|
|
Density (g/cm3) = 0.99472
|
|
Activity of water = 0.986
|
|
Ionic strength = 6.513e-004
|
|
Mass of water (kg) = 9.993e-001
|
|
Total alkalinity (eq/kg) = 2.207e-010
|
|
Total CO2 (mol/kg) = 8.075e-001
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 83.71
|
|
Electrical balance (eq) = -2.206e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.109380e+002
|
|
Total O = 5.708286e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.513e-004 6.317e-004 -3.186 -3.200 -0.013 0.00
|
|
OH- 3.528e-010 3.417e-010 -9.452 -9.466 -0.014 -4.11
|
|
H2O 5.551e+001 9.863e-001 1.744 -0.006 0.000 18.41
|
|
C(-4) 1.556e-024
|
|
CH4 1.556e-024 1.557e-024 -23.808 -23.808 0.000 32.22
|
|
C(4) 8.075e-001
|
|
CO2 8.068e-001 8.070e-001 -0.093 -0.093 0.000 23.66
|
|
HCO3- 6.513e-004 6.311e-004 -3.186 -3.200 -0.014 24.81
|
|
CO3-2 9.224e-011 8.131e-011 -10.035 -10.090 -0.055 -3.66
|
|
H(0) 2.904e-014
|
|
H2 1.452e-014 1.452e-014 -13.838 -13.838 0.000 28.54
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.964 -50.964 0.000 32.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 84 atm)
|
|
|
|
CH4(g) -20.83 -23.81 -2.98 CH4
|
|
CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745.
|
|
H2(g) -10.71 -13.84 -3.13 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533.
|
|
O2(g) -47.82 -50.96 -3.14 O2
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 95.64 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.93e-001 liters/mole
|
|
P * Vm / RT: 0.64738 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.481e+001 0.714 4.193e+000 5.126e+000 9.333e-001
|
|
H2O(g) -0.08 8.313e-001 0.476 3.723e-002 4.495e-002 7.722e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.744e-001 8.737e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.181 Charge balance
|
|
pe = 2.587 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 619
|
|
Density (g/cm3) = 0.99642
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.804e-004
|
|
Mass of water (kg) = 9.992e-001
|
|
Total alkalinity (eq/kg) = 2.197e-010
|
|
Total CO2 (mol/kg) = 8.744e-001
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 95.64
|
|
Electrical balance (eq) = -2.195e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.109225e+002
|
|
Total O = 5.720860e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.804e-004 6.594e-004 -3.167 -3.181 -0.014 0.00
|
|
OH- 3.409e-010 3.299e-010 -9.467 -9.482 -0.014 -4.07
|
|
H2O 5.551e+001 9.851e-001 1.744 -0.007 0.000 18.40
|
|
C(-4) 8.796e-029
|
|
CH4 8.796e-029 8.798e-029 -28.056 -28.056 0.000 32.22
|
|
C(4) 8.744e-001
|
|
CO2 8.737e-001 8.738e-001 -0.059 -0.059 0.000 23.82
|
|
HCO3- 6.804e-004 6.588e-004 -3.167 -3.181 -0.014 24.85
|
|
CO3-2 9.356e-011 8.226e-011 -10.029 -10.085 -0.056 -3.55
|
|
H(0) 2.449e-015
|
|
H2 1.224e-015 1.224e-015 -14.912 -14.912 0.000 28.53
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -48.826 -48.826 0.000 32.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 96 atm)
|
|
|
|
CH4(g) -25.09 -28.06 -2.97 CH4
|
|
CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714.
|
|
H2(g) -11.78 -14.91 -3.13 H2
|
|
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476.
|
|
O2(g) -45.68 -48.83 -3.15 O2
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 106.45 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.63e-001 liters/mole
|
|
P * Vm / RT: 0.60806 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.02 1.055e+002 0.686 5.126e+000 6.074e+000 9.478e-001
|
|
H2O(g) -0.03 9.343e-001 0.426 4.495e-002 5.378e-002 8.833e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.268e-001 9.259e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.167 Charge balance
|
|
pe = 11.101 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 639
|
|
Density (g/cm3) = 0.99779
|
|
Activity of water = 0.984
|
|
Ionic strength = 7.029e-004
|
|
Mass of water (kg) = 9.990e-001
|
|
Total alkalinity (eq/kg) = 2.197e-010
|
|
Total CO2 (mol/kg) = 9.268e-001
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 106.45
|
|
Electrical balance (eq) = -2.195e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.109049e+002
|
|
Total O = 5.730418e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.029e-004 6.810e-004 -3.153 -3.167 -0.014 0.00
|
|
OH- 3.328e-010 3.219e-010 -9.478 -9.492 -0.014 -4.02
|
|
H2O 5.551e+001 9.842e-001 1.744 -0.007 0.000 18.39
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -96.036 -96.036 0.000 32.22
|
|
C(4) 9.268e-001
|
|
CO2 9.261e-001 9.262e-001 -0.033 -0.033 0.000 23.97
|
|
HCO3- 7.029e-004 6.803e-004 -3.153 -3.167 -0.014 24.89
|
|
CO3-2 9.474e-011 8.313e-011 -10.023 -10.080 -0.057 -3.46
|
|
H(0) 2.423e-032
|
|
H2 1.211e-032 1.212e-032 -31.917 -31.917 0.000 28.53
|
|
O(0) 2.981e-015
|
|
O2 1.490e-015 1.491e-015 -14.827 -14.827 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 106 atm)
|
|
|
|
CH4(g) -93.08 -96.04 -2.96 CH4
|
|
CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686.
|
|
H2(g) -28.78 -31.92 -3.13 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426.
|
|
O2(g) -11.67 -14.83 -3.16 O2
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 116.50 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.41e-001 liters/mole
|
|
P * Vm / RT: 0.57471 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.155e+002 0.662 6.074e+000 7.032e+000 9.578e-001
|
|
H2O(g) 0.02 1.047e+000 0.382 5.378e-002 6.375e-002 9.970e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.692e-001 9.681e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.156 Charge balance
|
|
pe = 2.635 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 656
|
|
Density (g/cm3) = 0.99892
|
|
Activity of water = 0.984
|
|
Ionic strength = 7.212e-004
|
|
Mass of water (kg) = 9.988e-001
|
|
Total alkalinity (eq/kg) = 2.198e-010
|
|
Total CO2 (mol/kg) = 9.692e-001
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 116.50
|
|
Electrical balance (eq) = -2.195e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 39
|
|
Total H = 1.108849e+002
|
|
Total O = 5.737868e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.212e-004 6.984e-004 -3.142 -3.156 -0.014 0.00
|
|
OH- 3.268e-010 3.160e-010 -9.486 -9.500 -0.015 -3.98
|
|
H2O 5.551e+001 9.835e-001 1.744 -0.007 0.000 18.38
|
|
C(-4) 6.227e-029
|
|
CH4 6.227e-029 6.229e-029 -28.206 -28.206 0.000 32.22
|
|
C(4) 9.692e-001
|
|
CO2 9.685e-001 9.687e-001 -0.014 -0.014 0.000 24.10
|
|
HCO3- 7.212e-004 6.977e-004 -3.142 -3.156 -0.014 24.92
|
|
CO3-2 9.581e-011 8.395e-011 -10.019 -10.076 -0.057 -3.37
|
|
H(0) 2.159e-015
|
|
H2 1.080e-015 1.080e-015 -14.967 -14.967 0.000 28.52
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -48.735 -48.735 0.000 32.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 117 atm)
|
|
|
|
CH4(g) -25.25 -28.21 -2.95 CH4
|
|
CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662.
|
|
H2(g) -11.83 -14.97 -3.13 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382.
|
|
O2(g) -45.57 -48.74 -3.16 O2
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 126.18 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.24e-001 liters/mole
|
|
P * Vm / RT: 0.54724 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.10 1.250e+002 0.639 7.032e+000 7.996e+000 9.643e-001
|
|
H2O(g) 0.07 1.170e+000 0.344 6.375e-002 7.487e-002 1.112e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.005e+000 1.004e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.147 Charge balance
|
|
pe = 2.228 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 670
|
|
Density (g/cm3) = 0.99991
|
|
Activity of water = 0.983
|
|
Ionic strength = 7.367e-004
|
|
Mass of water (kg) = 9.986e-001
|
|
Total alkalinity (eq/kg) = 2.206e-010
|
|
Total CO2 (mol/kg) = 1.005e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 126.18
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.108627e+002
|
|
Total O = 5.743891e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.367e-004 7.133e-004 -3.133 -3.147 -0.014 0.00
|
|
OH- 3.223e-010 3.116e-010 -9.492 -9.506 -0.015 -3.95
|
|
H2O 5.551e+001 9.829e-001 1.744 -0.007 0.000 18.38
|
|
C(-4) 1.360e-025
|
|
CH4 1.360e-025 1.361e-025 -24.866 -24.866 0.000 32.22
|
|
C(4) 1.005e+000
|
|
CO2 1.004e+000 1.005e+000 0.002 0.002 0.000 24.22
|
|
HCO3- 7.367e-004 7.126e-004 -3.133 -3.147 -0.014 24.96
|
|
CO3-2 9.683e-011 8.473e-011 -10.014 -10.072 -0.058 -3.29
|
|
H(0) 1.454e-014
|
|
H2 7.268e-015 7.269e-015 -14.139 -14.139 0.000 28.52
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.400 -50.400 0.000 32.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 126 atm)
|
|
|
|
CH4(g) -21.92 -24.87 -2.94 CH4
|
|
CO2(g) 1.82 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639.
|
|
H2(g) -11.01 -14.14 -3.13 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344.
|
|
O2(g) -47.23 -50.40 -3.17 O2
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 135.92 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.10e-001 liters/mole
|
|
P * Vm / RT: 0.52559 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.13 1.346e+002 0.618 7.996e+000 8.965e+000 9.683e-001
|
|
H2O(g) 0.12 1.308e+000 0.309 7.487e-002 8.712e-002 1.226e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.037e+000 1.035e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.139 Charge balance
|
|
pe = 2.170 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 683
|
|
Density (g/cm3) = 1.00081
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.508e-004
|
|
Mass of water (kg) = 9.984e-001
|
|
Total alkalinity (eq/kg) = 2.205e-010
|
|
Total CO2 (mol/kg) = 1.037e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 135.92
|
|
Electrical balance (eq) = -2.202e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.108382e+002
|
|
Total O = 5.749000e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.508e-004 7.267e-004 -3.125 -3.139 -0.014 0.00
|
|
OH- 3.186e-010 3.079e-010 -9.497 -9.512 -0.015 -3.91
|
|
H2O 5.551e+001 9.824e-001 1.744 -0.008 0.000 18.37
|
|
C(-4) 4.665e-025
|
|
CH4 4.665e-025 4.666e-025 -24.331 -24.331 0.000 32.22
|
|
C(4) 1.037e+000
|
|
CO2 1.036e+000 1.037e+000 0.016 0.016 0.000 24.35
|
|
HCO3- 7.508e-004 7.259e-004 -3.125 -3.139 -0.015 24.99
|
|
CO3-2 9.785e-011 8.553e-011 -10.009 -10.068 -0.058 -3.21
|
|
H(0) 1.950e-014
|
|
H2 9.751e-015 9.753e-015 -14.011 -14.011 0.000 28.51
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.664 -50.663 0.000 32.62
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 136 atm)
|
|
|
|
CH4(g) -21.40 -24.33 -2.93 CH4
|
|
CO2(g) 1.83 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618.
|
|
H2(g) -10.88 -14.01 -3.13 H2
|
|
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309.
|
|
O2(g) -47.49 -50.66 -3.17 O2
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 146.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 9.96e-002 liters/mole
|
|
P * Vm / RT: 0.50973 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.16 1.447e+002 0.597 8.965e+000 9.935e+000 9.704e-001
|
|
H2O(g) 0.17 1.463e+000 0.278 8.712e-002 1.005e-001 1.337e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.067e+000 1.065e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.131 Charge balance
|
|
pe = 2.166 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 695
|
|
Density (g/cm3) = 1.00168
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.641e-004
|
|
Mass of water (kg) = 9.982e-001
|
|
Total alkalinity (eq/kg) = 2.207e-010
|
|
Total CO2 (mol/kg) = 1.067e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 146.14
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108114e+002
|
|
Total O = 5.753585e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.641e-004 7.394e-004 -3.117 -3.131 -0.014 0.00
|
|
OH- 3.155e-010 3.048e-010 -9.501 -9.516 -0.015 -3.87
|
|
H2O 5.551e+001 9.818e-001 1.744 -0.008 0.000 18.36
|
|
C(-4) 5.821e-025
|
|
CH4 5.821e-025 5.822e-025 -24.235 -24.235 0.000 32.22
|
|
C(4) 1.067e+000
|
|
CO2 1.066e+000 1.066e+000 0.028 0.028 0.000 24.48
|
|
HCO3- 7.641e-004 7.386e-004 -3.117 -3.132 -0.015 25.02
|
|
CO3-2 9.892e-011 8.638e-011 -10.005 -10.064 -0.059 -3.12
|
|
H(0) 2.033e-014
|
|
H2 1.017e-014 1.017e-014 -13.993 -13.993 0.000 28.51
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.708 -50.708 0.000 32.59
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 146 atm)
|
|
|
|
CH4(g) -21.31 -24.23 -2.93 CH4
|
|
CO2(g) 1.84 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597.
|
|
H2(g) -10.86 -13.99 -3.13 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278.
|
|
O2(g) -47.53 -50.71 -3.18 O2
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 157.33 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 9.07e-002 liters/mole
|
|
P * Vm / RT: 0.49969 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.19 1.557e+002 0.576 9.935e+000 1.091e+001 9.710e-001
|
|
H2O(g) 0.22 1.641e+000 0.250 1.005e-001 1.149e-001 1.443e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.096e+000 1.094e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.124 Charge balance
|
|
pe = 2.123 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 707
|
|
Density (g/cm3) = 1.00256
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.774e-004
|
|
Mass of water (kg) = 9.979e-001
|
|
Total alkalinity (eq/kg) = 2.202e-010
|
|
Total CO2 (mol/kg) = 1.096e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 157.33
|
|
Electrical balance (eq) = -2.198e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.107826e+002
|
|
Total O = 5.757943e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.774e-004 7.521e-004 -3.109 -3.124 -0.014 0.00
|
|
OH- 3.127e-010 3.020e-010 -9.505 -9.520 -0.015 -3.83
|
|
H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.35
|
|
C(-4) 1.485e-024
|
|
CH4 1.485e-024 1.485e-024 -23.828 -23.828 0.000 32.22
|
|
C(4) 1.096e+000
|
|
CO2 1.096e+000 1.096e+000 0.040 0.040 0.000 24.62
|
|
HCO3- 7.774e-004 7.513e-004 -3.109 -3.124 -0.015 25.06
|
|
CO3-2 1.001e-010 8.730e-011 -10.000 -10.059 -0.059 -3.03
|
|
H(0) 2.533e-014
|
|
H2 1.267e-014 1.267e-014 -13.897 -13.897 0.000 28.50
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.909 -50.909 0.000 32.56
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 157 atm)
|
|
|
|
CH4(g) -20.91 -23.83 -2.92 CH4
|
|
CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576.
|
|
H2(g) -10.76 -13.90 -3.13 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250.
|
|
O2(g) -47.72 -50.91 -3.19 O2
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 169.99 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 8.33e-002 liters/mole
|
|
P * Vm / RT: 0.49556 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.23 1.681e+002 0.555 1.091e+001 1.188e+001 9.704e-001
|
|
H2O(g) 0.27 1.846e+000 0.224 1.149e-001 1.304e-001 1.543e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.126e+000 1.124e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.116 Charge balance
|
|
pe = 2.193 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 719
|
|
Density (g/cm3) = 1.00348
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.914e-004
|
|
Mass of water (kg) = 9.976e-001
|
|
Total alkalinity (eq/kg) = 2.205e-010
|
|
Total CO2 (mol/kg) = 1.126e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 169.99
|
|
Electrical balance (eq) = -2.200e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.107517e+002
|
|
Total O = 5.762312e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.914e-004 7.654e-004 -3.102 -3.116 -0.014 0.00
|
|
OH- 3.101e-010 2.995e-010 -9.508 -9.524 -0.015 -3.78
|
|
H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.34
|
|
C(-4) 4.760e-025
|
|
CH4 4.760e-025 4.761e-025 -24.322 -24.322 0.000 32.22
|
|
C(4) 1.126e+000
|
|
CO2 1.125e+000 1.126e+000 0.051 0.051 0.000 24.78
|
|
HCO3- 7.914e-004 7.646e-004 -3.102 -3.117 -0.015 25.10
|
|
CO3-2 1.014e-010 8.836e-011 -9.994 -10.054 -0.060 -2.92
|
|
H(0) 1.878e-014
|
|
H2 9.390e-015 9.392e-015 -14.027 -14.027 0.000 28.50
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -50.659 -50.659 0.000 32.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 170 atm)
|
|
|
|
CH4(g) -21.42 -24.32 -2.91 CH4
|
|
CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555.
|
|
H2(g) -10.89 -14.03 -3.13 H2
|
|
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224.
|
|
O2(g) -47.47 -50.66 -3.19 O2
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 184.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 7.70e-002 liters/mole
|
|
P * Vm / RT: 0.49753 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.26 1.826e+002 0.532 1.188e+001 1.285e+001 9.690e-001
|
|
H2O(g) 0.32 2.085e+000 0.200 1.304e-001 1.467e-001 1.633e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.158e+000 1.155e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.108 Charge balance
|
|
pe = 11.204 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 733
|
|
Density (g/cm3) = 1.00448
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.064e-004
|
|
Mass of water (kg) = 9.973e-001
|
|
Total alkalinity (eq/kg) = 2.210e-010
|
|
Total CO2 (mol/kg) = 1.158e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 184.67
|
|
Electrical balance (eq) = -2.204e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.107191e+002
|
|
Total O = 5.766882e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.064e-004 7.797e-004 -3.093 -3.108 -0.015 0.00
|
|
OH- 3.077e-010 2.970e-010 -9.512 -9.527 -0.015 -3.73
|
|
H2O 5.551e+001 9.803e-001 1.744 -0.009 0.000 18.33
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -96.343 -96.342 0.000 32.22
|
|
C(4) 1.158e+000
|
|
CO2 1.157e+000 1.157e+000 0.063 0.063 0.000 24.97
|
|
HCO3- 8.064e-004 7.789e-004 -3.093 -3.109 -0.015 25.15
|
|
CO3-2 1.029e-010 8.960e-011 -9.987 -10.048 -0.060 -2.80
|
|
H(0) 1.826e-032
|
|
H2 9.131e-033 9.132e-033 -32.039 -32.039 0.000 28.49
|
|
O(0) 4.506e-015
|
|
O2 2.253e-015 2.254e-015 -14.647 -14.647 0.000 32.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 185 atm)
|
|
|
|
CH4(g) -93.45 -96.34 -2.89 CH4
|
|
CO2(g) 1.86 0.06 -1.80 CO2 Pressure 182.6 atm, phi 0.532.
|
|
H2(g) -28.91 -32.04 -3.13 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200.
|
|
O2(g) -11.45 -14.65 -3.20 O2
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 201.97 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 7.16e-002 liters/mole
|
|
P * Vm / RT: 0.50585 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.30 1.996e+002 0.510 1.285e+001 1.381e+001 9.668e-001
|
|
H2O(g) 0.37 2.367e+000 0.178 1.467e-001 1.638e-001 1.710e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.191e+000 1.188e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 11.383 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 748
|
|
Density (g/cm3) = 1.00558
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.229e-004
|
|
Mass of water (kg) = 9.970e-001
|
|
Total alkalinity (eq/kg) = 2.249e-010
|
|
Total CO2 (mol/kg) = 1.191e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 201.97
|
|
Electrical balance (eq) = -2.243e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.106849e+002
|
|
Total O = 5.771813e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.229e-004 7.955e-004 -3.085 -3.099 -0.015 0.00
|
|
OH- 3.054e-010 2.947e-010 -9.515 -9.531 -0.015 -3.67
|
|
H2O 5.551e+001 9.797e-001 1.744 -0.009 0.000 18.32
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -97.702 -97.701 0.000 32.22
|
|
C(4) 1.191e+000
|
|
CO2 1.191e+000 1.191e+000 0.076 0.076 0.000 25.18
|
|
HCO3- 8.229e-004 7.946e-004 -3.085 -3.100 -0.015 25.21
|
|
CO3-2 1.048e-010 9.108e-011 -9.980 -10.041 -0.061 -2.66
|
|
H(0) 8.199e-033
|
|
H2 4.100e-033 4.100e-033 -32.387 -32.387 0.000 28.49
|
|
O(0) 2.163e-014
|
|
O2 1.081e-014 1.082e-014 -13.966 -13.966 0.000 32.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 202 atm)
|
|
|
|
CH4(g) -94.82 -97.70 -2.88 CH4
|
|
CO2(g) 1.87 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510.
|
|
H2(g) -29.25 -32.39 -3.13 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178.
|
|
O2(g) -10.76 -13.97 -3.21 O2
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 222.59 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.69e-002 liters/mole
|
|
P * Vm / RT: 0.52089 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.199e+002 0.486 1.381e+001 1.478e+001 9.640e-001
|
|
H2O(g) 0.43 2.701e+000 0.158 1.638e-001 1.815e-001 1.771e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.228e+000 1.224e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.090 Charge balance
|
|
pe = 11.411 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 764
|
|
Density (g/cm3) = 1.00681
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.415e-004
|
|
Mass of water (kg) = 9.967e-001
|
|
Total alkalinity (eq/kg) = 2.257e-010
|
|
Total CO2 (mol/kg) = 1.228e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 222.59
|
|
Electrical balance (eq) = -2.250e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 65
|
|
Total H = 1.106495e+002
|
|
Total O = 5.777239e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.415e-004 8.132e-004 -3.075 -3.090 -0.015 0.00
|
|
OH- 3.032e-010 2.925e-010 -9.518 -9.534 -0.016 -3.59
|
|
H2O 5.551e+001 9.791e-001 1.744 -0.009 0.000 18.30
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -97.844 -97.844 0.000 32.22
|
|
C(4) 1.228e+000
|
|
CO2 1.227e+000 1.227e+000 0.089 0.089 0.000 25.43
|
|
HCO3- 8.415e-004 8.123e-004 -3.075 -3.090 -0.015 25.28
|
|
CO3-2 1.070e-010 9.285e-011 -9.971 -10.032 -0.061 -2.49
|
|
H(0) 7.398e-033
|
|
H2 3.699e-033 3.700e-033 -32.432 -32.432 0.000 28.48
|
|
O(0) 2.555e-014
|
|
O2 1.277e-014 1.278e-014 -13.894 -13.894 0.000 32.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 223 atm)
|
|
|
|
CH4(g) -94.98 -97.84 -2.86 CH4
|
|
CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486.
|
|
H2(g) -29.30 -32.43 -3.13 H2
|
|
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158.
|
|
O2(g) -10.67 -13.89 -3.22 O2
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 247.29 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.27e-002 liters/mole
|
|
P * Vm / RT: 0.54314 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.39 2.442e+002 0.463 1.478e+001 1.574e+001 9.608e-001
|
|
H2O(g) 0.49 3.098e+000 0.140 1.815e-001 1.996e-001 1.814e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.268e+000 1.263e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.079 Charge balance
|
|
pe = 11.431 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 784
|
|
Density (g/cm3) = 1.00818
|
|
Activity of water = 0.978
|
|
Ionic strength = 8.627e-004
|
|
Mass of water (kg) = 9.964e-001
|
|
Total alkalinity (eq/kg) = 2.261e-010
|
|
Total CO2 (mol/kg) = 1.268e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 247.29
|
|
Electrical balance (eq) = -2.253e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 74
|
|
Total H = 1.106132e+002
|
|
Total O = 5.783274e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.627e-004 8.334e-004 -3.064 -3.079 -0.015 0.00
|
|
OH- 3.012e-010 2.904e-010 -9.521 -9.537 -0.016 -3.50
|
|
H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.28
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -97.919 -97.919 0.000 32.22
|
|
C(4) 1.268e+000
|
|
CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 25.73
|
|
HCO3- 8.627e-004 8.324e-004 -3.064 -3.080 -0.016 25.36
|
|
CO3-2 1.096e-010 9.501e-011 -9.960 -10.022 -0.062 -2.30
|
|
H(0) 6.914e-033
|
|
H2 3.457e-033 3.458e-033 -32.461 -32.461 0.000 28.47
|
|
O(0) 2.792e-014
|
|
O2 1.396e-014 1.396e-014 -13.855 -13.855 0.000 32.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 247 atm)
|
|
|
|
CH4(g) -95.08 -97.92 -2.84 CH4
|
|
CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463.
|
|
H2(g) -29.33 -32.46 -3.13 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140.
|
|
O2(g) -10.62 -13.86 -3.23 O2
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 276.96 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.91e-002 liters/mole
|
|
P * Vm / RT: 0.57321 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.734e+002 0.441 1.574e+001 1.669e+001 9.572e-001
|
|
H2O(g) 0.55 3.570e+000 0.123 1.996e-001 2.180e-001 1.834e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.311e+000 1.306e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.067 Charge balance
|
|
pe = 11.419 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 805
|
|
Density (g/cm3) = 1.00973
|
|
Activity of water = 0.978
|
|
Ionic strength = 8.869e-004
|
|
Mass of water (kg) = 9.961e-001
|
|
Total alkalinity (eq/kg) = 2.264e-010
|
|
Total CO2 (mol/kg) = 1.311e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 276.96
|
|
Electrical balance (eq) = -2.255e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 81
|
|
Total H = 1.105765e+002
|
|
Total O = 5.790002e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.869e-004 8.564e-004 -3.052 -3.067 -0.015 0.00
|
|
OH- 2.993e-010 2.885e-010 -9.524 -9.540 -0.016 -3.40
|
|
H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.26
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -97.737 -97.737 0.000 32.22
|
|
C(4) 1.311e+000
|
|
CO2 1.310e+000 1.310e+000 0.117 0.117 0.000 26.08
|
|
HCO3- 8.869e-004 8.554e-004 -3.052 -3.068 -0.016 25.45
|
|
CO3-2 1.128e-010 9.765e-011 -9.948 -10.010 -0.063 -2.07
|
|
H(0) 7.465e-033
|
|
H2 3.733e-033 3.733e-033 -32.428 -32.428 0.000 28.45
|
|
O(0) 2.265e-014
|
|
O2 1.132e-014 1.133e-014 -13.946 -13.946 0.000 32.27
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 277 atm)
|
|
|
|
CH4(g) -94.92 -97.74 -2.82 CH4
|
|
CO2(g) 1.89 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441.
|
|
H2(g) -29.30 -32.43 -3.13 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123.
|
|
O2(g) -10.69 -13.95 -3.25 O2
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 312.64 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.59e-002 liters/mole
|
|
P * Vm / RT: 0.61190 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.49 3.085e+002 0.420 1.669e+001 1.765e+001 9.535e-001
|
|
H2O(g) 0.62 4.130e+000 0.109 2.180e-001 2.363e-001 1.829e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.358e+000 1.352e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.054 Charge balance
|
|
pe = 11.445 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 830
|
|
Density (g/cm3) = 1.01146
|
|
Activity of water = 0.977
|
|
Ionic strength = 9.148e-004
|
|
Mass of water (kg) = 9.957e-001
|
|
Total alkalinity (eq/kg) = 2.266e-010
|
|
Total CO2 (mol/kg) = 1.358e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 312.64
|
|
Electrical balance (eq) = -2.257e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 86
|
|
Total H = 1.105399e+002
|
|
Total O = 5.797480e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.148e-004 8.830e-004 -3.039 -3.054 -0.015 0.00
|
|
OH- 2.977e-010 2.868e-010 -9.526 -9.542 -0.016 -3.28
|
|
H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.23
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -97.841 -97.841 0.000 32.22
|
|
C(4) 1.358e+000
|
|
CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 26.49
|
|
HCO3- 9.148e-004 8.819e-004 -3.039 -3.055 -0.016 25.56
|
|
CO3-2 1.168e-010 1.009e-010 -9.933 -9.996 -0.064 -1.80
|
|
H(0) 6.807e-033
|
|
H2 3.403e-033 3.404e-033 -32.468 -32.468 0.000 28.44
|
|
O(0) 2.548e-014
|
|
O2 1.274e-014 1.274e-014 -13.895 -13.895 0.000 32.18
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 313 atm)
|
|
|
|
CH4(g) -95.05 -97.84 -2.79 CH4
|
|
CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420.
|
|
H2(g) -29.34 -32.47 -3.13 H2
|
|
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109.
|
|
O2(g) -10.62 -13.89 -3.27 O2
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 355.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.30e-002 liters/mole
|
|
P * Vm / RT: 0.66019 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.55 3.508e+002 0.401 1.765e+001 1.860e+001 9.499e-001
|
|
H2O(g) 0.68 4.795e+000 0.096 2.363e-001 2.542e-001 1.795e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.409e+000 1.403e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.039 Charge balance
|
|
pe = 11.504 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 860
|
|
Density (g/cm3) = 1.01340
|
|
Activity of water = 0.976
|
|
Ionic strength = 9.472e-004
|
|
Mass of water (kg) = 9.954e-001
|
|
Total alkalinity (eq/kg) = 2.269e-010
|
|
Total CO2 (mol/kg) = 1.409e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 355.56
|
|
Electrical balance (eq) = -2.258e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 92
|
|
Total H = 1.105040e+002
|
|
Total O = 5.805714e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.472e-004 9.138e-004 -3.024 -3.039 -0.016 0.00
|
|
OH- 2.963e-010 2.853e-010 -9.528 -9.545 -0.016 -3.13
|
|
H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 18.20
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -98.204 -98.203 0.000 32.22
|
|
C(4) 1.409e+000
|
|
CO2 1.408e+000 1.408e+000 0.149 0.149 0.000 26.97
|
|
HCO3- 9.472e-004 9.127e-004 -3.024 -3.040 -0.016 25.69
|
|
CO3-2 1.216e-010 1.049e-010 -9.915 -9.979 -0.064 -1.48
|
|
H(0) 5.319e-033
|
|
H2 2.659e-033 2.660e-033 -32.575 -32.575 0.000 28.42
|
|
O(0) 3.852e-014
|
|
O2 1.926e-014 1.927e-014 -13.715 -13.715 0.000 32.08
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 356 atm)
|
|
|
|
CH4(g) -95.45 -98.20 -2.75 CH4
|
|
CO2(g) 1.90 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401.
|
|
H2(g) -29.44 -32.58 -3.13 H2
|
|
H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096.
|
|
O2(g) -10.42 -13.72 -3.29 O2
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 407.24 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.05e-002 liters/mole
|
|
P * Vm / RT: 0.71936 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.60 4.017e+002 0.385 1.860e+001 1.954e+001 9.467e-001
|
|
H2O(g) 0.75 5.580e+000 0.085 2.542e-001 2.715e-001 1.729e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.463e+000 1.456e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.022 Charge balance
|
|
pe = 12.105 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 894
|
|
Density (g/cm3) = 1.01555
|
|
Activity of water = 0.975
|
|
Ionic strength = 9.850e-004
|
|
Mass of water (kg) = 9.951e-001
|
|
Total alkalinity (eq/kg) = 2.266e-010
|
|
Total CO2 (mol/kg) = 1.463e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 407.24
|
|
Electrical balance (eq) = -2.255e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 14
|
|
Total H = 1.104694e+002
|
|
Total O = 5.814643e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.850e-004 9.498e-004 -3.007 -3.022 -0.016 0.00
|
|
OH- 2.954e-010 2.842e-010 -9.530 -9.546 -0.017 -2.96
|
|
H2O 5.551e+001 9.751e-001 1.744 -0.011 0.000 18.16
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -102.885 -102.885 0.000 32.22
|
|
C(4) 1.463e+000
|
|
CO2 1.462e+000 1.462e+000 0.165 0.165 0.000 27.53
|
|
HCO3- 9.850e-004 9.485e-004 -3.007 -3.023 -0.016 25.84
|
|
CO3-2 1.276e-010 1.098e-010 -9.894 -9.959 -0.065 -1.10
|
|
H(0) 3.437e-034
|
|
H2 1.718e-034 1.719e-034 -33.765 -33.765 0.000 28.40
|
|
O(0) 8.384e-012
|
|
O2 4.192e-012 4.193e-012 -11.378 -11.377 0.000 31.97
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 407 atm)
|
|
|
|
CH4(g) -100.17 -102.88 -2.71 CH4
|
|
CO2(g) 1.90 0.17 -1.74 CO2 Pressure 401.7 atm, phi 0.385.
|
|
H2(g) -30.63 -33.76 -3.13 H2
|
|
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085.
|
|
O2(g) -8.06 -11.38 -3.32 O2
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 469.52 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.81e-002 liters/mole
|
|
P * Vm / RT: 0.79102 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.67 4.630e+002 0.372 1.954e+001 2.049e+001 9.446e-001
|
|
H2O(g) 0.81 6.503e+000 0.076 2.715e-001 2.878e-001 1.627e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.519e+000 1.511e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.003 Charge balance
|
|
pe = 12.121 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 934
|
|
Density (g/cm3) = 1.01793
|
|
Activity of water = 0.974
|
|
Ionic strength = 1.029e-003
|
|
Mass of water (kg) = 9.948e-001
|
|
Total alkalinity (eq/kg) = 2.271e-010
|
|
Total CO2 (mol/kg) = 1.519e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 469.52
|
|
Electrical balance (eq) = -2.259e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.104369e+002
|
|
Total O = 5.824097e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.029e-003 9.920e-004 -2.987 -3.003 -0.016 0.00
|
|
OH- 2.949e-010 2.835e-010 -9.530 -9.547 -0.017 -2.77
|
|
H2O 5.551e+001 9.742e-001 1.744 -0.011 0.000 18.11
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -102.880 -102.880 0.000 32.22
|
|
C(4) 1.519e+000
|
|
CO2 1.518e+000 1.519e+000 0.181 0.181 0.000 28.18
|
|
HCO3- 1.029e-003 9.906e-004 -2.987 -3.004 -0.017 26.02
|
|
CO3-2 1.351e-010 1.159e-010 -9.869 -9.936 -0.067 -0.66
|
|
H(0) 3.271e-034
|
|
H2 1.636e-034 1.636e-034 -33.786 -33.786 0.000 28.38
|
|
O(0) 8.249e-012
|
|
O2 4.124e-012 4.125e-012 -11.385 -11.385 0.000 31.84
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 470 atm)
|
|
|
|
CH4(g) -100.22 -102.88 -2.66 CH4
|
|
CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372.
|
|
H2(g) -30.65 -33.79 -3.13 H2
|
|
H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076.
|
|
O2(g) -8.03 -11.38 -3.36 O2
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 544.80 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.60e-002 liters/mole
|
|
P * Vm / RT: 0.87735 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.73 5.372e+002 0.364 2.049e+001 2.143e+001 9.443e-001
|
|
H2O(g) 0.88 7.586e+000 0.068 2.878e-001 3.026e-001 1.485e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.576e+000 1.567e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.982 Charge balance
|
|
pe = 12.141 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 981
|
|
Density (g/cm3) = 1.02055
|
|
Activity of water = 0.973
|
|
Ionic strength = 1.082e-003
|
|
Mass of water (kg) = 9.945e-001
|
|
Total alkalinity (eq/kg) = 2.270e-010
|
|
Total CO2 (mol/kg) = 1.576e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 544.80
|
|
Electrical balance (eq) = -2.258e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.104072e+002
|
|
Total O = 5.833750e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.082e-003 1.042e-003 -2.966 -2.982 -0.016 0.00
|
|
OH- 2.949e-010 2.834e-010 -9.530 -9.548 -0.017 -2.54
|
|
H2O 5.551e+001 9.732e-001 1.744 -0.012 0.000 18.06
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -102.893 -102.893 0.000 32.22
|
|
C(4) 1.576e+000
|
|
CO2 1.574e+000 1.575e+000 0.197 0.197 0.000 28.93
|
|
HCO3- 1.082e-003 1.040e-003 -2.966 -2.983 -0.017 26.23
|
|
CO3-2 1.446e-010 1.237e-010 -9.840 -9.908 -0.068 -0.16
|
|
H(0) 3.053e-034
|
|
H2 1.526e-034 1.527e-034 -33.816 -33.816 0.000 28.36
|
|
O(0) 8.247e-012
|
|
O2 4.124e-012 4.125e-012 -11.385 -11.385 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 545 atm)
|
|
|
|
CH4(g) -100.29 -102.89 -2.61 CH4
|
|
CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364.
|
|
H2(g) -30.68 -33.82 -3.13 H2
|
|
H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068.
|
|
O2(g) -7.99 -11.38 -3.40 O2
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 636.28 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.41e-002 liters/mole
|
|
P * Vm / RT: 0.98131 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.80 6.274e+002 0.360 2.143e+001 2.238e+001 9.471e-001
|
|
H2O(g) 0.95 8.849e+000 0.062 3.026e-001 3.156e-001 1.300e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.629e+000 1.620e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.958 Charge balance
|
|
pe = 12.164 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1038
|
|
Density (g/cm3) = 1.02342
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.145e-003
|
|
Mass of water (kg) = 9.943e-001
|
|
Total alkalinity (eq/kg) = 2.268e-010
|
|
Total CO2 (mol/kg) = 1.629e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 636.28
|
|
Electrical balance (eq) = -2.255e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.103812e+002
|
|
Total O = 5.843032e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.145e-003 1.102e-003 -2.941 -2.958 -0.017 0.00
|
|
OH- 2.958e-010 2.839e-010 -9.529 -9.547 -0.018 -2.27
|
|
H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.99
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -102.911 -102.910 0.000 32.22
|
|
C(4) 1.629e+000
|
|
CO2 1.628e+000 1.628e+000 0.212 0.212 0.000 29.79
|
|
HCO3- 1.145e-003 1.100e-003 -2.941 -2.959 -0.017 26.47
|
|
CO3-2 1.567e-010 1.335e-010 -9.805 -9.874 -0.069 0.43
|
|
H(0) 2.810e-034
|
|
H2 1.405e-034 1.405e-034 -33.852 -33.852 0.000 28.33
|
|
O(0) 8.240e-012
|
|
O2 4.120e-012 4.121e-012 -11.385 -11.385 0.000 31.51
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 636 atm)
|
|
|
|
CH4(g) -100.37 -102.91 -2.54 CH4
|
|
CO2(g) 1.90 0.21 -1.69 CO2 Pressure 627.4 atm, phi 0.360.
|
|
H2(g) -30.72 -33.85 -3.13 H2
|
|
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062.
|
|
O2(g) -7.94 -11.39 -3.45 O2
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 748.40 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.23e-002 liters/mole
|
|
P * Vm / RT: 1.10714 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.87 7.381e+002 0.363 2.238e+001 2.333e+001 9.548e-001
|
|
H2O(g) 1.01 1.032e+001 0.057 3.156e-001 3.263e-001 1.063e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.675e+000 1.665e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.930 Charge balance
|
|
pe = 12.190 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1106
|
|
Density (g/cm3) = 1.02658
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.221e-003
|
|
Mass of water (kg) = 9.941e-001
|
|
Total alkalinity (eq/kg) = 2.260e-010
|
|
Total CO2 (mol/kg) = 1.675e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 748.40
|
|
Electrical balance (eq) = -2.246e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.103599e+002
|
|
Total O = 5.851008e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.221e-003 1.174e-003 -2.913 -2.930 -0.017 0.00
|
|
OH- 2.975e-010 2.854e-010 -9.526 -9.545 -0.018 -1.96
|
|
H2O 5.551e+001 9.715e-001 1.744 -0.013 0.000 17.91
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -102.935 -102.935 0.000 32.22
|
|
C(4) 1.675e+000
|
|
CO2 1.674e+000 1.674e+000 0.224 0.224 0.000 30.79
|
|
HCO3- 1.221e-003 1.172e-003 -2.913 -2.931 -0.018 26.75
|
|
CO3-2 1.724e-010 1.463e-010 -9.764 -9.835 -0.071 1.12
|
|
H(0) 2.538e-034
|
|
H2 1.269e-034 1.269e-034 -33.897 -33.896 0.000 28.29
|
|
O(0) 8.240e-012
|
|
O2 4.120e-012 4.121e-012 -11.385 -11.385 0.000 31.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 748 atm)
|
|
|
|
CH4(g) -100.48 -102.94 -2.46 CH4
|
|
CO2(g) 1.89 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363.
|
|
H2(g) -30.76 -33.90 -3.13 H2
|
|
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057.
|
|
O2(g) -7.88 -11.38 -3.51 O2
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 887.80 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.06e-002 liters/mole
|
|
P * Vm / RT: 1.26122 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.94 8.758e+002 0.375 2.333e+001 2.431e+001 9.704e-001
|
|
H2O(g) 1.08 1.203e+001 0.053 3.263e-001 3.339e-001 7.633e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.705e+000 1.695e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.898 Charge balance
|
|
pe = 12.219 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1191
|
|
Density (g/cm3) = 1.03007
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.316e-003
|
|
Mass of water (kg) = 9.940e-001
|
|
Total alkalinity (eq/kg) = 2.250e-010
|
|
Total CO2 (mol/kg) = 1.705e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 887.80
|
|
Electrical balance (eq) = -2.236e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.103446e+002
|
|
Total O = 5.856166e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.316e-003 1.264e-003 -2.881 -2.898 -0.018 0.00
|
|
OH- 3.006e-010 2.879e-010 -9.522 -9.541 -0.019 -1.60
|
|
H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.82
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -102.968 -102.968 0.000 32.22
|
|
C(4) 1.705e+000
|
|
CO2 1.704e+000 1.704e+000 0.231 0.232 0.000 31.94
|
|
HCO3- 1.316e-003 1.262e-003 -2.881 -2.899 -0.018 27.08
|
|
CO3-2 1.934e-010 1.634e-010 -9.714 -9.787 -0.073 1.91
|
|
H(0) 2.240e-034
|
|
H2 1.120e-034 1.120e-034 -33.951 -33.951 0.000 28.25
|
|
O(0) 8.233e-012
|
|
O2 4.116e-012 4.118e-012 -11.385 -11.385 0.000 31.07
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 888 atm)
|
|
|
|
CH4(g) -100.61 -102.97 -2.36 CH4
|
|
CO2(g) 1.87 0.23 -1.64 CO2 Pressure 875.8 atm, phi 0.375.
|
|
H2(g) -30.82 -33.95 -3.13 H2
|
|
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053.
|
|
O2(g) -7.81 -11.39 -3.58 O2
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1064.99 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 3.90e-002 liters/mole
|
|
P * Vm / RT: 1.45380 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.02 1.051e+003 0.401 2.431e+001 2.530e+001 9.986e-001
|
|
H2O(g) 1.15 1.403e+001 0.051 3.339e-001 3.377e-001 3.792e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.706e+000 1.696e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.861 Charge balance
|
|
pe = 12.253 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1299
|
|
Density (g/cm3) = 1.03404
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.436e-003
|
|
Mass of water (kg) = 9.939e-001
|
|
Total alkalinity (eq/kg) = 2.247e-010
|
|
Total CO2 (mol/kg) = 1.706e+000
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 1064.99
|
|
Electrical balance (eq) = -2.233e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.103371e+002
|
|
Total O = 5.856062e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.436e-003 1.377e-003 -2.843 -2.861 -0.018 0.00
|
|
OH- 3.053e-010 2.920e-010 -9.515 -9.535 -0.019 -1.18
|
|
H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.71
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -103.013 -103.013 0.000 32.22
|
|
C(4) 1.706e+000
|
|
CO2 1.705e+000 1.706e+000 0.232 0.232 0.000 33.27
|
|
HCO3- 1.436e-003 1.375e-003 -2.843 -2.862 -0.019 27.46
|
|
CO3-2 2.227e-010 1.871e-010 -9.652 -9.728 -0.076 2.84
|
|
H(0) 1.911e-034
|
|
H2 9.556e-035 9.559e-035 -34.020 -34.020 0.000 28.21
|
|
O(0) 8.234e-012
|
|
O2 4.117e-012 4.118e-012 -11.385 -11.385 0.000 30.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 1065 atm)
|
|
|
|
CH4(g) -100.77 -103.01 -2.24 CH4
|
|
CO2(g) 1.85 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401.
|
|
H2(g) -30.89 -34.02 -3.13 H2
|
|
H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051.
|
|
O2(g) -7.71 -11.39 -3.67 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 4.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 4
|
|
100
|
|
USER_GRAPH 2
|
|
-headings 100oC
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+000 moles of the 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+000 liters
|
|
Molar volume: 3.04e+001 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+000 1.000 0.000e+000 0.000e+000 0.000e+000
|
|
H2O(g) -0.00 9.971e-001 0.991 0.000e+000 3.285e-002 3.285e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.120 Charge balance
|
|
pe = -0.511 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1
|
|
Density (g/cm3) = 0.95835
|
|
Activity of water = 1.000
|
|
Ionic strength = 7.596e-007
|
|
Mass of water (kg) = 9.994e-001
|
|
Total alkalinity (eq/kg) = 2.209e-010
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1.00
|
|
Electrical balance (eq) = -2.208e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
|
|
Iterations = 24
|
|
Total H = 1.109467e+002
|
|
Total O = 5.547337e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 7.597e-007 7.588e-007 -6.119 -6.120 -0.001 -6.23
|
|
H+ 7.595e-007 7.586e-007 -6.119 -6.120 -0.001 0.00
|
|
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.80
|
|
H(0) 4.728e-015
|
|
H2 2.364e-015 2.364e-015 -14.626 -14.626 0.000 28.57
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -43.788 -43.788 0.000 33.90
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 1 atm)
|
|
|
|
H2(g) -11.53 -14.63 -3.10 H2
|
|
H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991.
|
|
O2(g) -40.67 -43.79 -3.11 O2
|
|
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 23.30 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.23e+000 liters/mole
|
|
P * Vm / RT: 0.93389 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.35 2.216e+001 0.939 0.000e+000 7.749e-001 7.749e-001
|
|
H2O(g) 0.06 1.138e+000 0.877 3.285e-002 3.980e-002 6.953e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.253e-001 2.251e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.535 Charge balance
|
|
pe = 2.042 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 365
|
|
Density (g/cm3) = 0.96456
|
|
Activity of water = 0.996
|
|
Ionic strength = 2.982e-004
|
|
Mass of water (kg) = 9.993e-001
|
|
Total alkalinity (eq/kg) = 2.204e-010
|
|
Total CO2 (mol/kg) = 2.253e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 23.30
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.109328e+002
|
|
Total O = 5.591664e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 2.982e-004 2.916e-004 -3.525 -3.535 -0.010 0.00
|
|
OH- 2.050e-009 2.003e-009 -8.688 -8.698 -0.010 -6.08
|
|
H2O 5.551e+001 9.962e-001 1.744 -0.002 0.000 18.78
|
|
C(-4) 1.669e-030
|
|
CH4 1.669e-030 1.669e-030 -29.778 -29.778 0.000 32.22
|
|
C(4) 2.253e-001
|
|
CO2 2.250e-001 2.250e-001 -0.648 -0.648 0.000 21.03
|
|
HCO3- 2.982e-004 2.914e-004 -3.525 -3.535 -0.010 22.85
|
|
CO3-2 7.839e-011 7.147e-011 -10.106 -10.146 -0.040 -7.45
|
|
H(0) 5.361e-015
|
|
H2 2.681e-015 2.681e-015 -14.572 -14.572 0.000 28.56
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -43.917 -43.917 0.000 33.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 23 atm)
|
|
|
|
CH4(g) -26.73 -29.78 -3.04 CH4
|
|
CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939.
|
|
H2(g) -11.47 -14.57 -3.10 H2
|
|
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877.
|
|
O2(g) -40.79 -43.92 -3.13 O2
|
|
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 44.13 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.09e-001 liters/mole
|
|
P * Vm / RT: 0.87714 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.63 4.284e+001 0.888 7.749e-001 1.595e+000 8.200e-001
|
|
H2O(g) 0.11 1.293e+000 0.779 3.980e-002 4.815e-002 8.344e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 4.055e-001 4.052e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.406 Charge balance
|
|
pe = 9.410 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 493
|
|
Density (g/cm3) = 0.96949
|
|
Activity of water = 0.993
|
|
Ionic strength = 4.034e-004
|
|
Mass of water (kg) = 9.991e-001
|
|
Total alkalinity (eq/kg) = 2.208e-010
|
|
Total CO2 (mol/kg) = 4.055e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 44.13
|
|
Electrical balance (eq) = -2.206e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.109161e+002
|
|
Total O = 5.626837e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.034e-004 3.930e-004 -3.394 -3.406 -0.011 0.00
|
|
OH- 1.547e-009 1.506e-009 -8.810 -8.822 -0.012 -5.97
|
|
H2O 5.551e+001 9.931e-001 1.744 -0.003 0.000 18.76
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -87.446 -87.446 0.000 32.22
|
|
C(4) 4.055e-001
|
|
CO2 4.051e-001 4.051e-001 -0.392 -0.392 0.000 21.38
|
|
HCO3- 4.034e-004 3.927e-004 -3.394 -3.406 -0.012 22.95
|
|
CO3-2 8.115e-011 7.293e-011 -10.091 -10.137 -0.046 -7.19
|
|
H(0) 1.748e-029
|
|
H2 8.741e-030 8.742e-030 -29.058 -29.058 0.000 28.55
|
|
O(0) 2.181e-015
|
|
O2 1.090e-015 1.090e-015 -14.962 -14.962 0.000 33.76
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 44 atm)
|
|
|
|
CH4(g) -84.42 -87.45 -3.03 CH4
|
|
CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888.
|
|
H2(g) -25.96 -29.06 -3.10 H2
|
|
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779.
|
|
O2(g) -11.82 -14.96 -3.14 O2
|
|
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 63.41 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 3.98e-001 liters/mole
|
|
P * Vm / RT: 0.82509 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.79 6.194e+001 0.843 1.595e+000 2.452e+000 8.568e-001
|
|
H2O(g) 0.17 1.465e+000 0.694 4.815e-002 5.800e-002 9.850e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 5.489e-001 5.483e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.338 Charge balance
|
|
pe = 9.597 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 577
|
|
Density (g/cm3) = 0.97342
|
|
Activity of water = 0.991
|
|
Ionic strength = 4.723e-004
|
|
Mass of water (kg) = 9.989e-001
|
|
Total alkalinity (eq/kg) = 2.205e-010
|
|
Total CO2 (mol/kg) = 5.489e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 63.41
|
|
Electrical balance (eq) = -2.203e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.108964e+002
|
|
Total O = 5.654487e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.723e-004 4.593e-004 -3.326 -3.338 -0.012 0.00
|
|
OH- 1.344e-009 1.305e-009 -8.872 -8.884 -0.013 -5.87
|
|
H2O 5.551e+001 9.907e-001 1.744 -0.004 0.000 18.74
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -88.282 -88.282 0.000 32.22
|
|
C(4) 5.489e-001
|
|
CO2 5.484e-001 5.485e-001 -0.261 -0.261 0.000 21.69
|
|
HCO3- 4.723e-004 4.590e-004 -3.326 -3.338 -0.012 23.04
|
|
CO3-2 8.336e-011 7.430e-011 -10.079 -10.129 -0.050 -6.97
|
|
H(0) 9.903e-030
|
|
H2 4.952e-030 4.952e-030 -29.305 -29.305 0.000 28.54
|
|
O(0) 6.539e-015
|
|
O2 3.270e-015 3.270e-015 -14.486 -14.485 0.000 33.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 63 atm)
|
|
|
|
CH4(g) -85.27 -88.28 -3.01 CH4
|
|
CO2(g) 1.68 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843.
|
|
H2(g) -26.20 -29.31 -3.10 H2
|
|
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694.
|
|
O2(g) -11.34 -14.49 -3.15 O2
|
|
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 81.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 2.94e-001 liters/mole
|
|
P * Vm / RT: 0.77826 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.90 7.954e+001 0.804 2.452e+000 3.338e+000 8.859e-001
|
|
H2O(g) 0.22 1.655e+000 0.620 5.800e-002 6.944e-002 1.144e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 6.632e-001 6.624e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.295 Charge balance
|
|
pe = 2.322 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 637
|
|
Density (g/cm3) = 0.97657
|
|
Activity of water = 0.989
|
|
Ionic strength = 5.222e-004
|
|
Mass of water (kg) = 9.987e-001
|
|
Total alkalinity (eq/kg) = 2.204e-010
|
|
Total CO2 (mol/kg) = 6.632e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 81.19
|
|
Electrical balance (eq) = -2.202e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.108736e+002
|
|
Total O = 5.676155e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.222e-004 5.071e-004 -3.282 -3.295 -0.013 0.00
|
|
OH- 1.234e-009 1.197e-009 -8.909 -8.922 -0.013 -5.78
|
|
H2O 5.551e+001 9.887e-001 1.744 -0.005 0.000 18.72
|
|
C(-4) 2.194e-030
|
|
CH4 2.194e-030 2.194e-030 -29.659 -29.659 0.000 32.22
|
|
C(4) 6.632e-001
|
|
CO2 6.627e-001 6.628e-001 -0.179 -0.179 0.000 21.98
|
|
HCO3- 5.222e-004 5.067e-004 -3.282 -3.295 -0.013 23.13
|
|
CO3-2 8.526e-011 7.558e-011 -10.069 -10.122 -0.052 -6.76
|
|
H(0) 4.229e-015
|
|
H2 2.115e-015 2.115e-015 -14.675 -14.675 0.000 28.53
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -43.762 -43.762 0.000 33.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 81 atm)
|
|
|
|
CH4(g) -26.67 -29.66 -2.99 CH4
|
|
CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804.
|
|
H2(g) -11.57 -14.67 -3.10 H2
|
|
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620.
|
|
O2(g) -40.60 -43.76 -3.16 O2
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 97.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 2.31e-001 liters/mole
|
|
P * Vm / RT: 0.73690 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.580e+001 0.770 3.338e+000 4.246e+000 9.083e-001
|
|
H2O(g) 0.27 1.862e+000 0.556 6.944e-002 8.254e-002 1.310e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.553e-001 7.541e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.265 Charge balance
|
|
pe = 2.150 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 683
|
|
Density (g/cm3) = 0.97912
|
|
Activity of water = 0.987
|
|
Ionic strength = 5.601e-004
|
|
Mass of water (kg) = 9.985e-001
|
|
Total alkalinity (eq/kg) = 2.207e-010
|
|
Total CO2 (mol/kg) = 7.553e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 97.67
|
|
Electrical balance (eq) = -2.204e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.108474e+002
|
|
Total O = 5.693194e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.601e-004 5.434e-004 -3.252 -3.265 -0.013 0.00
|
|
OH- 1.166e-009 1.129e-009 -8.933 -8.947 -0.014 -5.70
|
|
H2O 5.551e+001 9.872e-001 1.744 -0.006 0.000 18.71
|
|
C(-4) 1.006e-028
|
|
CH4 1.006e-028 1.006e-028 -27.998 -27.997 0.000 32.22
|
|
C(4) 7.553e-001
|
|
CO2 7.547e-001 7.548e-001 -0.122 -0.122 0.000 22.25
|
|
HCO3- 5.601e-004 5.430e-004 -3.252 -3.265 -0.014 23.20
|
|
CO3-2 8.695e-011 7.678e-011 -10.061 -10.115 -0.054 -6.58
|
|
H(0) 1.055e-014
|
|
H2 5.274e-015 5.275e-015 -14.278 -14.278 0.000 28.52
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -44.569 -44.569 0.000 33.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 98 atm)
|
|
|
|
CH4(g) -25.02 -28.00 -2.98 CH4
|
|
CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770.
|
|
H2(g) -11.18 -14.28 -3.10 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556.
|
|
O2(g) -41.40 -44.57 -3.17 O2
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 113.09 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.90e-001 liters/mole
|
|
P * Vm / RT: 0.70109 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.05 1.110e+002 0.740 4.246e+000 5.171e+000 9.249e-001
|
|
H2O(g) 0.32 2.089e+000 0.499 8.254e-002 9.733e-002 1.479e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.307e-001 8.292e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.242 Charge balance
|
|
pe = 2.269 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 719
|
|
Density (g/cm3) = 0.98124
|
|
Activity of water = 0.986
|
|
Ionic strength = 5.903e-004
|
|
Mass of water (kg) = 9.982e-001
|
|
Total alkalinity (eq/kg) = 2.210e-010
|
|
Total CO2 (mol/kg) = 8.307e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 113.09
|
|
Electrical balance (eq) = -2.206e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.108178e+002
|
|
Total O = 5.706733e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.903e-004 5.723e-004 -3.229 -3.242 -0.013 0.00
|
|
OH- 1.120e-009 1.084e-009 -8.951 -8.965 -0.014 -5.62
|
|
H2O 5.551e+001 9.859e-001 1.744 -0.006 0.000 18.70
|
|
C(-4) 1.829e-029
|
|
CH4 1.829e-029 1.829e-029 -28.738 -28.738 0.000 32.22
|
|
C(4) 8.307e-001
|
|
CO2 8.301e-001 8.302e-001 -0.081 -0.081 0.000 22.49
|
|
HCO3- 5.903e-004 5.718e-004 -3.229 -3.243 -0.014 23.27
|
|
CO3-2 8.850e-011 7.791e-011 -10.053 -10.108 -0.055 -6.41
|
|
H(0) 6.664e-015
|
|
H2 3.332e-015 3.332e-015 -14.477 -14.477 0.000 28.52
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -44.183 -44.183 0.000 33.54
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 113 atm)
|
|
|
|
CH4(g) -25.77 -28.74 -2.96 CH4
|
|
CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740.
|
|
H2(g) -11.38 -14.48 -3.10 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499.
|
|
O2(g) -41.01 -44.18 -3.17 O2
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 127.80 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.61e-001 liters/mole
|
|
P * Vm / RT: 0.67082 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.10 1.255e+002 0.713 5.171e+000 6.108e+000 9.370e-001
|
|
H2O(g) 0.37 2.338e+000 0.450 9.733e-002 1.138e-001 1.649e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.940e-001 8.922e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.225 Charge balance
|
|
pe = 2.292 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 750
|
|
Density (g/cm3) = 0.98304
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.153e-004
|
|
Mass of water (kg) = 9.979e-001
|
|
Total alkalinity (eq/kg) = 2.213e-010
|
|
Total CO2 (mol/kg) = 8.940e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 127.80
|
|
Electrical balance (eq) = -2.208e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.107848e+002
|
|
Total O = 5.717674e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.153e-004 5.962e-004 -3.211 -3.225 -0.014 0.00
|
|
OH- 1.086e-009 1.051e-009 -8.964 -8.978 -0.014 -5.55
|
|
H2O 5.551e+001 9.848e-001 1.744 -0.007 0.000 18.68
|
|
C(-4) 1.767e-029
|
|
CH4 1.767e-029 1.767e-029 -28.753 -28.753 0.000 32.22
|
|
C(4) 8.940e-001
|
|
CO2 8.934e-001 8.935e-001 -0.049 -0.049 0.000 22.72
|
|
HCO3- 6.153e-004 5.956e-004 -3.211 -3.225 -0.014 23.34
|
|
CO3-2 8.995e-011 7.899e-011 -10.046 -10.102 -0.056 -6.25
|
|
H(0) 6.430e-015
|
|
H2 3.215e-015 3.215e-015 -14.493 -14.493 0.000 28.51
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -44.164 -44.164 0.000 33.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 128 atm)
|
|
|
|
CH4(g) -25.80 -28.75 -2.95 CH4
|
|
CO2(g) 1.87 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713.
|
|
H2(g) -11.39 -14.49 -3.10 H2
|
|
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450.
|
|
O2(g) -40.98 -44.16 -3.18 O2
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 142.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.39e-001 liters/mole
|
|
P * Vm / RT: 0.64603 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.14 1.395e+002 0.688 6.108e+000 7.053e+000 9.456e-001
|
|
H2O(g) 0.42 2.611e+000 0.406 1.138e-001 1.320e-001 1.818e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.488e-001 9.465e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.210 Charge balance
|
|
pe = 9.687 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 776
|
|
Density (g/cm3) = 0.98463
|
|
Activity of water = 0.984
|
|
Ionic strength = 6.368e-004
|
|
Mass of water (kg) = 9.976e-001
|
|
Total alkalinity (eq/kg) = 2.216e-010
|
|
Total CO2 (mol/kg) = 9.488e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 142.14
|
|
Electrical balance (eq) = -2.211e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.107484e+002
|
|
Total O = 5.726730e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.368e-004 6.167e-004 -3.196 -3.210 -0.014 0.00
|
|
OH- 1.061e-009 1.026e-009 -8.974 -8.989 -0.015 -5.48
|
|
H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.67
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -87.778 -87.778 0.000 32.22
|
|
C(4) 9.488e-001
|
|
CO2 9.482e-001 9.483e-001 -0.023 -0.023 0.000 22.94
|
|
HCO3- 6.368e-004 6.161e-004 -3.196 -3.210 -0.014 23.40
|
|
CO3-2 9.135e-011 8.006e-011 -10.039 -10.097 -0.057 -6.10
|
|
H(0) 1.101e-029
|
|
H2 5.504e-030 5.505e-030 -29.259 -29.259 0.000 28.50
|
|
O(0) 4.555e-015
|
|
O2 2.278e-015 2.278e-015 -14.643 -14.642 0.000 33.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 142 atm)
|
|
|
|
CH4(g) -84.84 -87.78 -2.94 CH4
|
|
CO2(g) 1.89 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688.
|
|
H2(g) -26.16 -29.26 -3.10 H2
|
|
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406.
|
|
O2(g) -11.45 -14.64 -3.19 O2
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 156.52 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.23e-001 liters/mole
|
|
P * Vm / RT: 0.62666 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.19 1.536e+002 0.665 7.053e+000 8.005e+000 9.515e-001
|
|
H2O(g) 0.46 2.913e+000 0.367 1.320e-001 1.518e-001 1.983e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.978e-001 9.951e-001
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.197 Charge balance
|
|
pe = 2.532 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 799
|
|
Density (g/cm3) = 0.98607
|
|
Activity of water = 0.983
|
|
Ionic strength = 6.561e-004
|
|
Mass of water (kg) = 9.973e-001
|
|
Total alkalinity (eq/kg) = 2.219e-010
|
|
Total CO2 (mol/kg) = 9.978e-001
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 156.52
|
|
Electrical balance (eq) = -2.213e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 33
|
|
Total H = 1.107088e+002
|
|
Total O = 5.734457e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.561e-004 6.351e-004 -3.183 -3.197 -0.014 0.00
|
|
OH- 1.042e-009 1.007e-009 -8.982 -8.997 -0.015 -5.41
|
|
H2O 5.551e+001 9.830e-001 1.744 -0.007 0.000 18.66
|
|
C(-4) 3.758e-031
|
|
CH4 3.758e-031 3.759e-031 -30.425 -30.425 0.000 32.22
|
|
C(4) 9.978e-001
|
|
CO2 9.972e-001 9.973e-001 -0.001 -0.001 0.000 23.16
|
|
HCO3- 6.561e-004 6.345e-004 -3.183 -3.198 -0.015 23.47
|
|
CO3-2 9.275e-011 8.114e-011 -10.033 -10.091 -0.058 -5.95
|
|
H(0) 2.348e-015
|
|
H2 1.174e-015 1.174e-015 -14.930 -14.930 0.000 28.50
|
|
O(0) 0.000e+000
|
|
O2 0.000e+000 0.000e+000 -43.312 -43.312 0.000 33.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 157 atm)
|
|
|
|
CH4(g) -27.50 -30.42 -2.93 CH4
|
|
CO2(g) 1.90 -0.00 -1.91 CO2 Pressure 153.6 atm, phi 0.665.
|
|
H2(g) -11.83 -14.93 -3.10 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367.
|
|
O2(g) -40.12 -43.31 -3.20 O2
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 171.35 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 1.09e-001 liters/mole
|
|
P * Vm / RT: 0.61268 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.23 1.681e+002 0.644 8.005e+000 8.960e+000 9.551e-001
|
|
H2O(g) 0.51 3.250e+000 0.331 1.518e-001 1.732e-001 2.140e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.043e+000 1.040e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.186 Charge balance
|
|
pe = 9.784 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 821
|
|
Density (g/cm3) = 0.98743
|
|
Activity of water = 0.982
|
|
Ionic strength = 6.741e-004
|
|
Mass of water (kg) = 9.969e-001
|
|
Total alkalinity (eq/kg) = 2.217e-010
|
|
Total CO2 (mol/kg) = 1.043e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 171.35
|
|
Electrical balance (eq) = -2.210e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36
|
|
Total H = 1.106660e+002
|
|
Total O = 5.741291e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.741e-004 6.523e-004 -3.171 -3.186 -0.014 0.00
|
|
OH- 1.025e-009 9.905e-010 -8.989 -9.004 -0.015 -5.35
|
|
H2O 5.551e+001 9.823e-001 1.744 -0.008 0.000 18.64
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -88.335 -88.335 0.000 32.22
|
|
C(4) 1.043e+000
|
|
CO2 1.043e+000 1.043e+000 0.018 0.018 0.000 23.39
|
|
HCO3- 6.741e-004 6.517e-004 -3.171 -3.186 -0.015 23.53
|
|
CO3-2 9.418e-011 8.226e-011 -10.026 -10.085 -0.059 -5.80
|
|
H(0) 7.667e-030
|
|
H2 3.833e-030 3.834e-030 -29.416 -29.416 0.000 28.49
|
|
O(0) 8.900e-015
|
|
O2 4.450e-015 4.451e-015 -14.352 -14.352 0.000 33.36
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 171 atm)
|
|
|
|
CH4(g) -85.42 -88.33 -2.92 CH4
|
|
CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644.
|
|
H2(g) -26.32 -29.42 -3.10 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331.
|
|
O2(g) -11.15 -14.35 -3.20 O2
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 187.08 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 9.89e-002 liters/mole
|
|
P * Vm / RT: 0.60411 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.26 1.835e+002 0.623 8.960e+000 9.917e+000 9.571e-001
|
|
H2O(g) 0.56 3.628e+000 0.300 1.732e-001 1.961e-001 2.288e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.087e+000 1.083e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.175 Charge balance
|
|
pe = 9.875 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 842
|
|
Density (g/cm3) = 0.98876
|
|
Activity of water = 0.982
|
|
Ionic strength = 6.916e-004
|
|
Mass of water (kg) = 9.965e-001
|
|
Total alkalinity (eq/kg) = 2.221e-010
|
|
Total CO2 (mol/kg) = 1.087e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 187.08
|
|
Electrical balance (eq) = -2.213e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.106202e+002
|
|
Total O = 5.747577e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.916e-004 6.690e-004 -3.160 -3.175 -0.014 0.00
|
|
OH- 1.011e-009 9.765e-010 -8.995 -9.010 -0.015 -5.27
|
|
H2O 5.551e+001 9.815e-001 1.744 -0.008 0.000 18.63
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -88.973 -88.972 0.000 32.22
|
|
C(4) 1.087e+000
|
|
CO2 1.086e+000 1.086e+000 0.036 0.036 0.000 23.63
|
|
HCO3- 6.916e-004 6.683e-004 -3.160 -3.175 -0.015 23.60
|
|
CO3-2 9.570e-011 8.346e-011 -10.019 -10.079 -0.059 -5.63
|
|
H(0) 5.207e-030
|
|
H2 2.604e-030 2.604e-030 -29.584 -29.584 0.000 28.48
|
|
O(0) 1.875e-014
|
|
O2 9.376e-015 9.377e-015 -14.028 -14.028 0.000 33.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 187 atm)
|
|
|
|
CH4(g) -86.07 -88.97 -2.90 CH4
|
|
CO2(g) 1.93 0.04 -1.90 CO2 Pressure 183.5 atm, phi 0.623.
|
|
H2(g) -26.48 -29.58 -3.10 H2
|
|
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300.
|
|
O2(g) -10.81 -14.03 -3.21 O2
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 204.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 9.01e-002 liters/mole
|
|
P * Vm / RT: 0.60102 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.30 2.001e+002 0.602 9.917e+000 1.087e+001 9.578e-001
|
|
H2O(g) 0.61 4.055e+000 0.271 1.961e-001 2.203e-001 2.422e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.130e+000 1.125e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.164 Charge balance
|
|
pe = 9.914 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 863
|
|
Density (g/cm3) = 0.99010
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.091e-004
|
|
Mass of water (kg) = 9.960e-001
|
|
Total alkalinity (eq/kg) = 2.228e-010
|
|
Total CO2 (mol/kg) = 1.130e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 204.19
|
|
Electrical balance (eq) = -2.219e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.105718e+002
|
|
Total O = 5.753594e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.091e-004 6.858e-004 -3.149 -3.164 -0.015 0.00
|
|
OH- 9.987e-010 9.642e-010 -9.001 -9.016 -0.015 -5.19
|
|
H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.61
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -89.191 -89.191 0.000 32.22
|
|
C(4) 1.130e+000
|
|
CO2 1.129e+000 1.129e+000 0.053 0.053 0.000 23.88
|
|
HCO3- 7.091e-004 6.850e-004 -3.149 -3.164 -0.015 23.67
|
|
CO3-2 9.735e-011 8.478e-011 -10.012 -10.072 -0.060 -5.46
|
|
H(0) 4.501e-030
|
|
H2 2.250e-030 2.251e-030 -29.648 -29.648 0.000 28.48
|
|
O(0) 2.433e-014
|
|
O2 1.217e-014 1.217e-014 -13.915 -13.915 0.000 33.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 204 atm)
|
|
|
|
CH4(g) -86.30 -89.19 -2.89 CH4
|
|
CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602.
|
|
H2(g) -26.55 -29.65 -3.10 H2
|
|
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271.
|
|
O2(g) -10.69 -13.91 -3.22 O2
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 223.21 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 8.28e-002 liters/mole
|
|
P * Vm / RT: 0.60354 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.187e+002 0.582 1.087e+001 1.183e+001 9.574e-001
|
|
H2O(g) 0.66 4.541e+000 0.244 2.203e-001 2.457e-001 2.540e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.173e+000 1.168e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.153 Charge balance
|
|
pe = 9.866 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 885
|
|
Density (g/cm3) = 0.99148
|
|
Activity of water = 0.980
|
|
Ionic strength = 7.273e-004
|
|
Mass of water (kg) = 9.956e-001
|
|
Total alkalinity (eq/kg) = 2.279e-010
|
|
Total CO2 (mol/kg) = 1.173e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 223.21
|
|
Electrical balance (eq) = -2.269e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.105210e+002
|
|
Total O = 5.759571e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.273e-004 7.031e-004 -3.138 -3.153 -0.015 0.00
|
|
OH- 9.875e-010 9.530e-010 -9.005 -9.021 -0.015 -5.11
|
|
H2O 5.551e+001 9.800e-001 1.744 -0.009 0.000 18.60
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -88.709 -88.709 0.000 32.22
|
|
C(4) 1.173e+000
|
|
CO2 1.172e+000 1.172e+000 0.069 0.069 0.000 24.16
|
|
HCO3- 7.273e-004 7.023e-004 -3.138 -3.153 -0.015 23.75
|
|
CO3-2 9.920e-011 8.625e-011 -10.004 -10.064 -0.061 -5.27
|
|
H(0) 5.817e-030
|
|
H2 2.908e-030 2.909e-030 -29.536 -29.536 0.000 28.47
|
|
O(0) 1.408e-014
|
|
O2 7.040e-015 7.041e-015 -14.152 -14.152 0.000 33.21
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 223 atm)
|
|
|
|
CH4(g) -85.84 -88.71 -2.87 CH4
|
|
CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582.
|
|
H2(g) -26.44 -29.54 -3.10 H2
|
|
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244.
|
|
O2(g) -10.92 -14.15 -3.23 O2
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 244.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 7.66e-002 liters/mole
|
|
P * Vm / RT: 0.61189 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.38 2.396e+002 0.562 1.183e+001 1.279e+001 9.562e-001
|
|
H2O(g) 0.71 5.098e+000 0.220 2.457e-001 2.721e-001 2.636e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.217e+000 1.211e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.142 Charge balance
|
|
pe = 9.927 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 908
|
|
Density (g/cm3) = 0.99292
|
|
Activity of water = 0.979
|
|
Ionic strength = 7.466e-004
|
|
Mass of water (kg) = 9.951e-001
|
|
Total alkalinity (eq/kg) = 2.286e-010
|
|
Total CO2 (mol/kg) = 1.217e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 244.71
|
|
Electrical balance (eq) = -2.274e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36
|
|
Total H = 1.104682e+002
|
|
Total O = 5.765698e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.466e-004 7.214e-004 -3.127 -3.142 -0.015 0.00
|
|
OH- 9.772e-010 9.427e-010 -9.010 -9.026 -0.016 -5.01
|
|
H2O 5.551e+001 9.793e-001 1.744 -0.009 0.000 18.58
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -89.109 -89.108 0.000 32.22
|
|
C(4) 1.217e+000
|
|
CO2 1.217e+000 1.217e+000 0.085 0.085 0.000 24.47
|
|
HCO3- 7.466e-004 7.206e-004 -3.127 -3.142 -0.015 23.84
|
|
CO3-2 1.013e-010 8.794e-011 -9.994 -10.056 -0.061 -5.06
|
|
H(0) 4.520e-030
|
|
H2 2.260e-030 2.260e-030 -29.646 -29.646 0.000 28.46
|
|
O(0) 2.244e-014
|
|
O2 1.122e-014 1.122e-014 -13.950 -13.950 0.000 33.14
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 245 atm)
|
|
|
|
CH4(g) -86.25 -89.11 -2.85 CH4
|
|
CO2(g) 1.96 0.09 -1.88 CO2 Pressure 239.6 atm, phi 0.562.
|
|
H2(g) -26.55 -29.65 -3.10 H2
|
|
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220.
|
|
O2(g) -10.71 -13.95 -3.24 O2
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 269.32 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 7.12e-002 liters/mole
|
|
P * Vm / RT: 0.62636 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.42 2.636e+002 0.543 1.279e+001 1.374e+001 9.543e-001
|
|
H2O(g) 0.76 5.738e+000 0.198 2.721e-001 2.992e-001 2.708e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.264e+000 1.257e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.130 Charge balance
|
|
pe = 9.880 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 933
|
|
Density (g/cm3) = 0.99446
|
|
Activity of water = 0.978
|
|
Ionic strength = 7.674e-004
|
|
Mass of water (kg) = 9.946e-001
|
|
Total alkalinity (eq/kg) = 2.289e-010
|
|
Total CO2 (mol/kg) = 1.264e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 269.32
|
|
Electrical balance (eq) = -2.277e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 42
|
|
Total H = 1.104141e+002
|
|
Total O = 5.772131e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.674e-004 7.413e-004 -3.115 -3.130 -0.015 0.00
|
|
OH- 9.679e-010 9.333e-010 -9.014 -9.030 -0.016 -4.90
|
|
H2O 5.551e+001 9.785e-001 1.744 -0.009 0.000 18.56
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -88.635 -88.635 0.000 32.22
|
|
C(4) 1.264e+000
|
|
CO2 1.263e+000 1.263e+000 0.101 0.102 0.000 24.82
|
|
HCO3- 7.674e-004 7.404e-004 -3.115 -3.131 -0.016 23.94
|
|
CO3-2 1.037e-010 8.989e-011 -9.984 -10.046 -0.062 -4.82
|
|
H(0) 5.794e-030
|
|
H2 2.897e-030 2.897e-030 -29.538 -29.538 0.000 28.45
|
|
O(0) 1.307e-014
|
|
O2 6.537e-015 6.538e-015 -14.185 -14.185 0.000 33.07
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 269 atm)
|
|
|
|
CH4(g) -85.80 -88.63 -2.83 CH4
|
|
CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543.
|
|
H2(g) -26.44 -29.54 -3.10 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198.
|
|
O2(g) -10.93 -14.18 -3.26 O2
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 297.77 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.66e-002 liters/mole
|
|
P * Vm / RT: 0.64737 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.46 2.913e+002 0.524 1.374e+001 1.469e+001 9.519e-001
|
|
H2O(g) 0.81 6.476e+000 0.179 2.992e-001 3.267e-001 2.751e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.313e+000 1.305e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.117 Charge balance
|
|
pe = 9.954 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 961
|
|
Density (g/cm3) = 0.99611
|
|
Activity of water = 0.978
|
|
Ionic strength = 7.902e-004
|
|
Mass of water (kg) = 9.941e-001
|
|
Total alkalinity (eq/kg) = 2.293e-010
|
|
Total CO2 (mol/kg) = 1.313e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 297.77
|
|
Electrical balance (eq) = -2.279e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 74
|
|
Total H = 1.103591e+002
|
|
Total O = 5.779000e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.902e-004 7.630e-004 -3.102 -3.117 -0.015 0.00
|
|
OH- 9.593e-010 9.246e-010 -9.018 -9.034 -0.016 -4.78
|
|
H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.54
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -89.122 -89.122 0.000 32.22
|
|
C(4) 1.313e+000
|
|
CO2 1.312e+000 1.312e+000 0.118 0.118 0.000 25.21
|
|
HCO3- 7.902e-004 7.621e-004 -3.102 -3.118 -0.016 24.06
|
|
CO3-2 1.065e-010 9.219e-011 -9.972 -10.035 -0.063 -4.55
|
|
H(0) 4.259e-030
|
|
H2 2.129e-030 2.130e-030 -29.672 -29.672 0.000 28.44
|
|
O(0) 2.301e-014
|
|
O2 1.150e-014 1.150e-014 -13.939 -13.939 0.000 33.00
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 298 atm)
|
|
|
|
CH4(g) -86.31 -89.12 -2.81 CH4
|
|
CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524.
|
|
H2(g) -26.57 -29.67 -3.10 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179.
|
|
O2(g) -10.67 -13.94 -3.27 O2
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 330.87 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 6.25e-002 liters/mole
|
|
P * Vm / RT: 0.67541 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.51 3.235e+002 0.507 1.469e+001 1.564e+001 9.492e-001
|
|
H2O(g) 0.86 7.327e+000 0.161 3.267e-001 3.543e-001 2.760e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.365e+000 1.356e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.104 Charge balance
|
|
pe = 9.964 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 991
|
|
Density (g/cm3) = 0.99788
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.155e-004
|
|
Mass of water (kg) = 9.936e-001
|
|
Total alkalinity (eq/kg) = 2.296e-010
|
|
Total CO2 (mol/kg) = 1.365e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 330.87
|
|
Electrical balance (eq) = -2.281e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 81
|
|
Total H = 1.103039e+002
|
|
Total O = 5.786399e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.155e-004 7.871e-004 -3.089 -3.104 -0.015 0.00
|
|
OH- 9.515e-010 9.166e-010 -9.022 -9.038 -0.016 -4.64
|
|
H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.51
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -89.093 -89.093 0.000 32.22
|
|
C(4) 1.365e+000
|
|
CO2 1.364e+000 1.364e+000 0.135 0.135 0.000 25.66
|
|
HCO3- 8.155e-004 7.862e-004 -3.089 -3.104 -0.016 24.19
|
|
CO3-2 1.099e-010 9.489e-011 -9.959 -10.023 -0.064 -4.24
|
|
H(0) 4.203e-030
|
|
H2 2.101e-030 2.102e-030 -29.677 -29.677 0.000 28.43
|
|
O(0) 2.229e-014
|
|
O2 1.114e-014 1.115e-014 -13.953 -13.953 0.000 32.91
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 331 atm)
|
|
|
|
CH4(g) -86.31 -89.09 -2.78 CH4
|
|
CO2(g) 1.99 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507.
|
|
H2(g) -26.58 -29.68 -3.10 H2
|
|
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161.
|
|
O2(g) -10.67 -13.95 -3.29 O2
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 369.58 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.89e-002 liters/mole
|
|
P * Vm / RT: 0.71115 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.56 3.613e+002 0.490 1.564e+001 1.659e+001 9.464e-001
|
|
H2O(g) 0.92 8.310e+000 0.145 3.543e-001 3.816e-001 2.732e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.419e+000 1.410e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.089 Charge balance
|
|
pe = 9.923 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1026
|
|
Density (g/cm3) = 0.99979
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.440e-004
|
|
Mass of water (kg) = 9.931e-001
|
|
Total alkalinity (eq/kg) = 2.298e-010
|
|
Total CO2 (mol/kg) = 1.419e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 369.58
|
|
Electrical balance (eq) = -2.283e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 86
|
|
Total H = 1.102492e+002
|
|
Total O = 5.794382e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.440e-004 8.142e-004 -3.074 -3.089 -0.016 0.00
|
|
OH- 9.446e-010 9.095e-010 -9.025 -9.041 -0.016 -4.48
|
|
H2O 5.551e+001 9.759e-001 1.744 -0.011 0.000 18.48
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -88.655 -88.655 0.000 32.22
|
|
C(4) 1.419e+000
|
|
CO2 1.419e+000 1.419e+000 0.152 0.152 0.000 26.18
|
|
HCO3- 8.440e-004 8.132e-004 -3.074 -3.090 -0.016 24.34
|
|
CO3-2 1.138e-010 9.812e-011 -9.944 -10.008 -0.065 -3.88
|
|
H(0) 5.227e-030
|
|
H2 2.613e-030 2.614e-030 -29.583 -29.583 0.000 28.41
|
|
O(0) 1.347e-014
|
|
O2 6.733e-015 6.735e-015 -14.172 -14.172 0.000 32.80
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 370 atm)
|
|
|
|
CH4(g) -85.90 -88.66 -2.75 CH4
|
|
CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490.
|
|
H2(g) -26.48 -29.58 -3.10 H2
|
|
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145.
|
|
O2(g) -10.86 -14.17 -3.31 O2
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 415.02 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.57e-002 liters/mole
|
|
P * Vm / RT: 0.75540 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.61 4.056e+002 0.476 1.659e+001 1.753e+001 9.439e-001
|
|
H2O(g) 0.98 9.442e+000 0.131 3.816e-001 4.082e-001 2.662e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.477e+000 1.466e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.073 Charge balance
|
|
pe = 11.383 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1064
|
|
Density (g/cm3) = 1.00185
|
|
Activity of water = 0.975
|
|
Ionic strength = 8.762e-004
|
|
Mass of water (kg) = 9.926e-001
|
|
Total alkalinity (eq/kg) = 2.288e-010
|
|
Total CO2 (mol/kg) = 1.477e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 415.02
|
|
Electrical balance (eq) = -2.271e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.101960e+002
|
|
Total O = 5.802949e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.762e-004 8.448e-004 -3.057 -3.073 -0.016 0.00
|
|
OH- 9.387e-010 9.033e-010 -9.027 -9.044 -0.017 -4.29
|
|
H2O 5.551e+001 9.749e-001 1.744 -0.011 0.000 18.44
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.208 -100.208 0.000 32.22
|
|
C(4) 1.477e+000
|
|
CO2 1.476e+000 1.476e+000 0.169 0.169 0.000 26.77
|
|
HCO3- 8.762e-004 8.437e-004 -3.057 -3.074 -0.016 24.51
|
|
CO3-2 1.186e-010 1.020e-010 -9.926 -9.991 -0.066 -3.48
|
|
H(0) 6.505e-033
|
|
H2 3.253e-033 3.253e-033 -32.488 -32.488 0.000 28.39
|
|
O(0) 8.031e-009
|
|
O2 4.016e-009 4.016e-009 -8.396 -8.396 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 415 atm)
|
|
|
|
CH4(g) -97.49 -100.21 -2.72 CH4
|
|
CO2(g) 2.00 0.17 -1.83 CO2 Pressure 405.6 atm, phi 0.476.
|
|
H2(g) -29.39 -32.49 -3.10 H2
|
|
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131.
|
|
O2(g) -5.06 -8.40 -3.33 O2
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 468.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.29e-002 liters/mole
|
|
P * Vm / RT: 0.80922 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.578e+002 0.465 1.753e+001 1.848e+001 9.419e-001
|
|
H2O(g) 1.03 1.075e+001 0.119 4.082e-001 4.337e-001 2.547e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.536e+000 1.524e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.056 Charge balance
|
|
pe = 11.400 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1109
|
|
Density (g/cm3) = 1.00407
|
|
Activity of water = 0.974
|
|
Ionic strength = 9.129e-004
|
|
Mass of water (kg) = 9.922e-001
|
|
Total alkalinity (eq/kg) = 2.287e-010
|
|
Total CO2 (mol/kg) = 1.536e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 468.56
|
|
Electrical balance (eq) = -2.270e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.101451e+002
|
|
Total O = 5.812017e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.129e-004 8.798e-004 -3.040 -3.056 -0.016 0.00
|
|
OH- 9.339e-010 8.982e-010 -9.030 -9.047 -0.017 -4.08
|
|
H2O 5.551e+001 9.739e-001 1.744 -0.011 0.000 18.40
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.212 -100.212 0.000 32.22
|
|
C(4) 1.536e+000
|
|
CO2 1.535e+000 1.535e+000 0.186 0.186 0.000 27.44
|
|
HCO3- 9.129e-004 8.786e-004 -3.040 -3.056 -0.017 24.71
|
|
CO3-2 1.243e-010 1.067e-010 -9.905 -9.972 -0.067 -3.01
|
|
H(0) 6.209e-033
|
|
H2 3.105e-033 3.105e-033 -32.508 -32.508 0.000 28.38
|
|
O(0) 8.035e-009
|
|
O2 4.017e-009 4.018e-009 -8.396 -8.396 0.000 32.55
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 469 atm)
|
|
|
|
CH4(g) -97.53 -100.21 -2.68 CH4
|
|
CO2(g) 2.00 0.19 -1.82 CO2 Pressure 457.8 atm, phi 0.465.
|
|
H2(g) -29.41 -32.51 -3.10 H2
|
|
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119.
|
|
O2(g) -5.04 -8.40 -3.36 O2
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 531.88 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 5.03e-002 liters/mole
|
|
P * Vm / RT: 0.87397 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.72 5.196e+002 0.456 1.848e+001 1.942e+001 9.412e-001
|
|
H2O(g) 1.09 1.224e+001 0.108 4.337e-001 4.575e-001 2.382e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.596e+000 1.583e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.036 Charge balance
|
|
pe = 11.418 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1160
|
|
Density (g/cm3) = 1.00643
|
|
Activity of water = 0.973
|
|
Ionic strength = 9.553e-004
|
|
Mass of water (kg) = 9.917e-001
|
|
Total alkalinity (eq/kg) = 2.287e-010
|
|
Total CO2 (mol/kg) = 1.596e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 531.88
|
|
Electrical balance (eq) = -2.268e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.100974e+002
|
|
Total O = 5.821395e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.553e-004 9.200e-004 -3.020 -3.036 -0.016 0.00
|
|
OH- 9.306e-010 8.943e-010 -9.031 -9.049 -0.017 -3.84
|
|
H2O 5.551e+001 9.729e-001 1.744 -0.012 0.000 18.35
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.219 -100.219 0.000 32.22
|
|
C(4) 1.596e+000
|
|
CO2 1.595e+000 1.595e+000 0.203 0.203 0.000 28.20
|
|
HCO3- 9.553e-004 9.187e-004 -3.020 -3.037 -0.017 24.93
|
|
CO3-2 1.313e-010 1.124e-010 -9.882 -9.949 -0.068 -2.49
|
|
H(0) 5.879e-033
|
|
H2 2.939e-033 2.940e-033 -32.532 -32.532 0.000 28.35
|
|
O(0) 8.038e-009
|
|
O2 4.019e-009 4.020e-009 -8.396 -8.396 0.000 32.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 532 atm)
|
|
|
|
CH4(g) -97.59 -100.22 -2.63 CH4
|
|
CO2(g) 2.01 0.20 -1.80 CO2 Pressure 519.6 atm, phi 0.456.
|
|
H2(g) -29.43 -32.53 -3.10 H2
|
|
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108.
|
|
O2(g) -5.00 -8.40 -3.39 O2
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 607.13 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.80e-002 liters/mole
|
|
P * Vm / RT: 0.95145 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.77 5.932e+002 0.452 1.942e+001 2.036e+001 9.425e-001
|
|
H2O(g) 1.14 1.396e+001 0.099 4.575e-001 4.791e-001 2.163e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.654e+000 1.640e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.015 Charge balance
|
|
pe = 11.439 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1219
|
|
Density (g/cm3) = 1.00895
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.005e-003
|
|
Mass of water (kg) = 9.913e-001
|
|
Total alkalinity (eq/kg) = 2.286e-010
|
|
Total CO2 (mol/kg) = 1.654e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 607.13
|
|
Electrical balance (eq) = -2.266e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.100542e+002
|
|
Total O = 5.830724e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.005e-003 9.667e-004 -2.998 -3.015 -0.017 0.00
|
|
OH- 9.289e-010 8.920e-010 -9.032 -9.050 -0.018 -3.57
|
|
H2O 5.551e+001 9.719e-001 1.744 -0.012 0.000 18.29
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.230 -100.230 0.000 32.22
|
|
C(4) 1.654e+000
|
|
CO2 1.653e+000 1.654e+000 0.218 0.218 0.000 29.06
|
|
HCO3- 1.005e-003 9.654e-004 -2.998 -3.015 -0.017 25.19
|
|
CO3-2 1.399e-010 1.194e-010 -9.854 -9.923 -0.069 -1.88
|
|
H(0) 5.511e-033
|
|
H2 2.755e-033 2.756e-033 -32.560 -32.560 0.000 28.33
|
|
O(0) 8.042e-009
|
|
O2 4.021e-009 4.022e-009 -8.396 -8.396 0.000 32.23
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 607 atm)
|
|
|
|
CH4(g) -97.65 -100.23 -2.58 CH4
|
|
CO2(g) 2.00 0.22 -1.79 CO2 Pressure 593.2 atm, phi 0.452.
|
|
H2(g) -29.46 -32.56 -3.10 H2
|
|
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099.
|
|
O2(g) -4.97 -8.40 -3.43 O2
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 697.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.59e-002 liters/mole
|
|
P * Vm / RT: 1.04413 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.83 6.812e+002 0.452 2.036e+001 2.131e+001 9.472e-001
|
|
H2O(g) 1.20 1.592e+001 0.091 4.791e-001 4.980e-001 1.886e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.708e+000 1.693e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.991 Charge balance
|
|
pe = 11.462 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1289
|
|
Density (g/cm3) = 1.01163
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.062e-003
|
|
Mass of water (kg) = 9.910e-001
|
|
Total alkalinity (eq/kg) = 2.284e-010
|
|
Total CO2 (mol/kg) = 1.708e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 697.15
|
|
Electrical balance (eq) = -2.263e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.100164e+002
|
|
Total O = 5.839406e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.062e-003 1.022e-003 -2.974 -2.991 -0.017 0.00
|
|
OH- 9.291e-010 8.914e-010 -9.032 -9.050 -0.018 -3.26
|
|
H2O 5.551e+001 9.709e-001 1.744 -0.013 0.000 18.22
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.244 -100.244 0.000 32.22
|
|
C(4) 1.708e+000
|
|
CO2 1.707e+000 1.708e+000 0.232 0.232 0.000 30.05
|
|
HCO3- 1.062e-003 1.020e-003 -2.974 -2.991 -0.018 25.48
|
|
CO3-2 1.507e-010 1.281e-010 -9.822 -9.892 -0.071 -1.20
|
|
H(0) 5.104e-033
|
|
H2 2.552e-033 2.553e-033 -32.593 -32.593 0.000 28.30
|
|
O(0) 8.044e-009
|
|
O2 4.022e-009 4.023e-009 -8.396 -8.395 0.000 32.03
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 697 atm)
|
|
|
|
CH4(g) -97.73 -100.24 -2.51 CH4
|
|
CO2(g) 2.00 0.23 -1.77 CO2 Pressure 681.2 atm, phi 0.452.
|
|
H2(g) -29.49 -32.59 -3.10 H2
|
|
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091.
|
|
O2(g) -4.92 -8.40 -3.47 O2
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 805.91 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.39e-002 liters/mole
|
|
P * Vm / RT: 1.15550 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.90 7.877e+002 0.460 2.131e+001 2.226e+001 9.569e-001
|
|
H2O(g) 1.26 1.817e+001 0.085 4.980e-001 5.134e-001 1.541e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.752e+000 1.736e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.964 Charge balance
|
|
pe = 11.487 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1372
|
|
Density (g/cm3) = 1.01447
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.132e-003
|
|
Mass of water (kg) = 9.907e-001
|
|
Total alkalinity (eq/kg) = 2.277e-010
|
|
Total CO2 (mol/kg) = 1.752e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 805.91
|
|
Electrical balance (eq) = -2.256e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.099856e+002
|
|
Total O = 5.846488e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.132e-003 1.087e-003 -2.946 -2.964 -0.017 0.00
|
|
OH- 9.319e-010 8.932e-010 -9.031 -9.049 -0.018 -2.90
|
|
H2O 5.551e+001 9.702e-001 1.744 -0.013 0.000 18.15
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.264 -100.264 0.000 32.22
|
|
C(4) 1.752e+000
|
|
CO2 1.751e+000 1.752e+000 0.243 0.243 0.000 31.16
|
|
HCO3- 1.132e-003 1.085e-003 -2.946 -2.964 -0.018 25.81
|
|
CO3-2 1.643e-010 1.392e-010 -9.784 -9.856 -0.072 -0.41
|
|
H(0) 4.656e-033
|
|
H2 2.328e-033 2.329e-033 -32.633 -32.633 0.000 28.27
|
|
O(0) 8.047e-009
|
|
O2 4.023e-009 4.024e-009 -8.395 -8.395 0.000 31.81
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 806 atm)
|
|
|
|
CH4(g) -97.83 -100.26 -2.44 CH4
|
|
CO2(g) 1.99 0.24 -1.75 CO2 Pressure 787.7 atm, phi 0.460.
|
|
H2(g) -29.53 -32.63 -3.10 H2
|
|
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085.
|
|
O2(g) -4.87 -8.40 -3.53 O2
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 939.21 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.21e-002 liters/mole
|
|
P * Vm / RT: 1.29076 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.96 9.185e+002 0.476 2.226e+001 2.324e+001 9.745e-001
|
|
H2O(g) 1.32 2.073e+001 0.080 5.134e-001 5.245e-001 1.114e-002
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.778e+000 1.762e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.933 Charge balance
|
|
pe = 11.515 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1473
|
|
Density (g/cm3) = 1.01752
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.216e-003
|
|
Mass of water (kg) = 9.905e-001
|
|
Total alkalinity (eq/kg) = 2.271e-010
|
|
Total CO2 (mol/kg) = 1.778e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 939.21
|
|
Electrical balance (eq) = -2.249e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.099633e+002
|
|
Total O = 5.850479e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.216e-003 1.167e-003 -2.915 -2.933 -0.018 0.00
|
|
OH- 9.378e-010 8.978e-010 -9.028 -9.047 -0.019 -2.49
|
|
H2O 5.551e+001 9.697e-001 1.744 -0.013 0.000 18.05
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.291 -100.291 0.000 32.22
|
|
C(4) 1.778e+000
|
|
CO2 1.777e+000 1.778e+000 0.250 0.250 0.000 32.44
|
|
HCO3- 1.216e-003 1.165e-003 -2.915 -2.934 -0.019 26.20
|
|
CO3-2 1.821e-010 1.535e-010 -9.740 -9.814 -0.074 0.48
|
|
H(0) 4.164e-033
|
|
H2 2.082e-033 2.083e-033 -32.682 -32.681 0.000 28.23
|
|
O(0) 8.048e-009
|
|
O2 4.024e-009 4.025e-009 -8.395 -8.395 0.000 31.55
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 939 atm)
|
|
|
|
CH4(g) -97.94 -100.29 -2.35 CH4
|
|
CO2(g) 1.98 0.25 -1.73 CO2 Pressure 918.5 atm, phi 0.476.
|
|
H2(g) -29.58 -32.68 -3.10 H2
|
|
H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080.
|
|
O2(g) -4.80 -8.40 -3.60 O2
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1106.10 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 4.04e-002 liters/mole
|
|
P * Vm / RT: 1.45815 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.03 1.082e+003 0.507 2.324e+001 2.424e+001 1.004e+000
|
|
H2O(g) 1.37 2.368e+001 0.077 5.245e-001 5.303e-001 5.798e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.774e+000 1.757e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.898 Charge balance
|
|
pe = 11.548 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1599
|
|
Density (g/cm3) = 1.02086
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.320e-003
|
|
Mass of water (kg) = 9.904e-001
|
|
Total alkalinity (eq/kg) = 2.266e-010
|
|
Total CO2 (mol/kg) = 1.774e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1106.10
|
|
Electrical balance (eq) = -2.244e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 37
|
|
Total H = 1.099517e+002
|
|
Total O = 5.849045e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.320e-003 1.266e-003 -2.879 -2.898 -0.018 0.00
|
|
OH- 9.479e-010 9.062e-010 -9.023 -9.043 -0.020 -2.01
|
|
H2O 5.551e+001 9.698e-001 1.744 -0.013 0.000 17.94
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.326 -100.326 0.000 32.22
|
|
C(4) 1.774e+000
|
|
CO2 1.773e+000 1.774e+000 0.249 0.249 0.000 33.90
|
|
HCO3- 1.320e-003 1.264e-003 -2.879 -2.898 -0.019 26.64
|
|
CO3-2 2.061e-010 1.729e-010 -9.686 -9.762 -0.076 1.52
|
|
H(0) 3.625e-033
|
|
H2 1.812e-033 1.813e-033 -32.742 -32.742 0.000 28.19
|
|
O(0) 8.049e-009
|
|
O2 4.025e-009 4.026e-009 -8.395 -8.395 0.000 31.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 1106 atm)
|
|
|
|
CH4(g) -98.08 -100.33 -2.24 CH4
|
|
CO2(g) 1.95 0.25 -1.70 CO2 Pressure 1082.4 atm, phi 0.507.
|
|
H2(g) -29.64 -32.74 -3.10 H2
|
|
H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077.
|
|
O2(g) -4.72 -8.40 -3.68 O2
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+000 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1321.81 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+000 liters
|
|
Molar volume: 3.87e-002 liters/mole
|
|
P * Vm / RT: 1.67152 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.11 1.295e+003 0.562 2.424e+001 2.530e+001 1.053e+000
|
|
H2O(g) 1.43 2.709e+001 0.076 5.303e-001 5.292e-001 -1.129e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.720e+000 1.704e+000
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.856 Charge balance
|
|
pe = 11.586 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1762
|
|
Density (g/cm3) = 1.02462
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.456e-003
|
|
Mass of water (kg) = 9.904e-001
|
|
Total alkalinity (eq/kg) = 2.257e-010
|
|
Total CO2 (mol/kg) = 1.720e+000
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1321.81
|
|
Electrical balance (eq) = -2.235e-010
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.099540e+002
|
|
Total O = 5.838493e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.456e-003 1.394e-003 -2.837 -2.856 -0.019 0.00
|
|
OH- 9.640e-010 9.201e-010 -9.016 -9.036 -0.020 -1.46
|
|
H2O 5.551e+001 9.707e-001 1.744 -0.013 0.000 17.81
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -100.375 -100.375 0.000 32.22
|
|
C(4) 1.720e+000
|
|
CO2 1.719e+000 1.720e+000 0.235 0.235 0.000 35.61
|
|
HCO3- 1.456e-003 1.392e-003 -2.837 -2.856 -0.020 27.16
|
|
CO3-2 2.402e-010 2.002e-010 -9.619 -9.699 -0.079 2.74
|
|
H(0) 3.035e-033
|
|
H2 1.518e-033 1.518e-033 -32.819 -32.819 0.000 28.14
|
|
O(0) 8.049e-009
|
|
O2 4.025e-009 4.026e-009 -8.395 -8.395 0.000 30.92
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 1322 atm)
|
|
|
|
CH4(g) -98.26 -100.38 -2.11 CH4
|
|
CO2(g) 1.91 0.24 -1.68 CO2 Pressure 1294.7 atm, phi 0.562.
|
|
H2(g) -29.72 -32.82 -3.10 H2
|
|
H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076.
|
|
O2(g) -4.61 -8.40 -3.78 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 5.
|
|
------------------------------------
|
|
|
|
--------------------------------
|
|
End of Run after 10.228 Seconds.
|
|
--------------------------------
|
|
|
|
No memory leaks
|