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9f3afe9851
however, mytest mu, sys_gas, and DanPhuong need to be fixed. DanPhuong runs on Windows? sys_gas is problem with ah2o=0/1. not sure about mu. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7074 1feff8c3-07ed-0310-ac33-dd36852eb9cd
10360 lines
418 KiB
Plaintext
10360 lines
418 KiB
Plaintext
Input file: ../examples/ex22
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Output file: ex22.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE 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_tsv_file co2.tsv
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-axis_titles "PRESSURE, IN ATMOSPHERES" "CO2 CONCENTRATION, IN MOLES PER KILOGRAM WATER"
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-axis_scale x_axis 0 500
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-axis_scale y_axis 0 2
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-connect_simulations false
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10 graph_x PR_P("CO2(g)")
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20 graph_y TOT("C(4)")
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-end
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USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100 oC
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-headings 25.oC
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-axis_titles "MOLAR VOLUME OF CO2 GAS, IN LITERS PER MOLE" "CO2 PRESSURE, IN ATMOSPHERES"
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-axis_scale x_axis 0 1
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-axis_scale y_axis 0 500
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-connect_simulations false
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10 plot_xy gas_vm, gas_p symbol = None
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-end
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END
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-----
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TITLE
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-----
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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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Volume (L) = 1.00297
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Activity of water = 1.000
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Ionic strength = 1.002e-07
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 2.208e-10
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -2.208e-10
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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+02
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Total O = 5.550622e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11
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H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
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H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
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H(0) 1.416e-25
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H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log K(298 K, 1 atm)
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H2(g) -22.05 -25.15 -3.10 H2
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H2O(g) -1.50 0.00 1.50 H2O
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O2(g) -39.19 -42.08 -2.89 O2
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-----------------------------------------
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Beginning of batch-reaction calculations.
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-----------------------------------------
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Reaction step 1.
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WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
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but is not in solution or other phases.
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Using solution 1.
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Using gas phase 1.
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Using reaction 1.
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Reaction 1.
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0.000e+00 moles of the following reaction have been added:
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Relative
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Reactant moles
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CO2 1.00000
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Relative
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Element moles
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C 1.00000
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O 2.00000
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-----------------------------------Gas phase-----------------------------------
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Total pressure: 0.03 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 7.78e+02 liters/mole
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P * Vm / RT: 0.99952 (Compressibility Factor Z)
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Moles in gas
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----------------------------------
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Component log P P phi Initial Final Delta
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CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00
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H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Pure water
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----------------------------Description of solution----------------------------
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pH = 7.000 Charge balance
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pe = -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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Volume (L) = 1.00299
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Activity of water = 1.000
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Ionic strength = 1.001e-07
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 2.208e-10
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.00
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Pressure (atm) = 0.03
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Electrical balance (eq) = -2.208e-10
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
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Iterations = 15
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Total H = 1.110099e+02
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Total O = 5.550493e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11
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H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
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H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
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H(0) 4.725e-15
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H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.61
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -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+00 moles of the following reaction have been added:
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Relative
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Reactant moles
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CO2 1.00000
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Relative
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Element moles
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C 1.00000
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O 2.00000
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-----------------------------------Gas phase-----------------------------------
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Total pressure: 13.20 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 1.71e+00 liters/mole
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P * Vm / RT: 0.92376 (Compressibility Factor Z)
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Moles in gas
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----------------------------------
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Component log P P phi Initial Final Delta
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CO2(g) 1.12 1.316e+01 0.928 0.000e+00 5.825e-01 5.825e-01
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H2O(g) -1.45 3.584e-02 0.878 1.285e-03 1.586e-03 3.006e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 4.175e-01 4.175e-01
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----------------------------Description of solution----------------------------
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pH = 3.365 Charge balance
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pe = 2.370 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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Volume (L) = 1.03541
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Activity of water = 0.993
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Ionic strength = 4.420e-04
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 2.202e-10
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Total CO2 (mol/kg) = 4.175e-01
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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-10
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 36
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Total H = 1.110093e+02
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Total O = 5.633966e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 4.420e-04 4.319e-04 -3.355 -3.365 -0.010 0.00
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OH- 2.387e-11 2.330e-11 -10.622 -10.633 -0.010 -4.04
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H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.06
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C(-4) 1.358e-22
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CH4 1.358e-22 1.359e-22 -21.867 -21.867 0.000 32.22
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C(4) 4.175e-01
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CO2 4.171e-01 4.171e-01 -0.380 -0.380 0.000 30.29
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HCO3- 4.420e-04 4.316e-04 -3.355 -3.365 -0.010 24.62
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CO3-2 5.229e-11 4.754e-11 -10.282 -10.323 -0.041 -3.93
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H(0) 4.742e-15
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H2 2.371e-15 2.371e-15 -14.625 -14.625 0.000 28.60
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -63.147 -63.147 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) -19.04 -21.87 -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 -14.63 -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+00 moles of the following reaction have been added:
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Relative
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Reactant moles
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CO2 1.00000
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Relative
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Element moles
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C 1.00000
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O 2.00000
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-----------------------------------Gas phase-----------------------------------
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Total pressure: 25.88 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 7.98e-01 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+01 0.861 5.825e-01 1.252e+00 6.693e-01
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H2O(g) -1.38 4.126e-02 0.766 1.586e-03 1.999e-03 4.132e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 7.483e-01 7.483e-01
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----------------------------Description of solution----------------------------
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pH = 3.236 Charge balance
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pe = 2.303 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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Volume (L) = 1.06085
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Activity of water = 0.987
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Ionic strength = 5.959e-04
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 2.200e-10
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Total CO2 (mol/kg) = 7.483e-01
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Temperature (deg C) = 25.00
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Pressure (atm) = 25.88
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Electrical balance (eq) = -2.200e-10
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 30
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Total H = 1.110084e+02
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Total O = 5.700075e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 5.959e-04 5.802e-04 -3.225 -3.236 -0.012 0.00
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OH- 1.793e-11 1.744e-11 -10.746 -10.758 -0.012 -3.99
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H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05
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C(-4) 8.700e-21
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CH4 8.700e-21 8.701e-21 -20.060 -20.060 0.000 32.22
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C(4) 7.483e-01
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CO2 7.477e-01 7.478e-01 -0.126 -0.126 0.000 30.32
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HCO3- 5.959e-04 5.798e-04 -3.225 -3.237 -0.012 24.66
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CO3-2 5.384e-11 4.824e-11 -10.269 -10.317 -0.048 -3.83
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H(0) 1.145e-14
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H2 5.723e-15 5.723e-15 -14.242 -14.242 0.000 28.59
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -63.929 -63.929 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) -17.24 -20.06 -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) -11.14 -14.24 -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) -61.02 -63.93 -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+00 moles of the following reaction have been added:
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Relative
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Reactant moles
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CO2 1.00000
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Relative
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Element moles
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C 1.00000
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O 2.00000
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-----------------------------------Gas phase-----------------------------------
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Total pressure: 37.42 atmospheres (Peng-Robinson calculation)
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Gas volume: 1.00e+00 liters
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Molar volume: 4.98e-01 liters/mole
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P * Vm / RT: 0.76122 (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+01 0.802 1.252e+00 2.007e+00 7.550e-01
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H2O(g) -1.32 4.771e-02 0.665 1.999e-03 2.562e-03 5.627e-04
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 9.933e-01 9.933e-01
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----------------------------Description of solution----------------------------
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pH = 3.173 Charge balance
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pe = 2.146 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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Volume (L) = 1.07950
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Activity of water = 0.983
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Ionic strength = 6.903e-04
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Mass of water (kg) = 9.999e-01
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Total alkalinity (eq/kg) = 2.199e-10
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Total CO2 (mol/kg) = 9.933e-01
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Temperature (deg C) = 25.00
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Pressure (atm) = 37.42
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Electrical balance (eq) = -2.199e-10
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 27
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Total H = 1.110073e+02
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Total O = 5.749019e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 6.903e-04 6.709e-04 -3.161 -3.173 -0.012 0.00
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OH- 1.564e-11 1.518e-11 -10.806 -10.819 -0.013 -3.95
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H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04
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C(-4) 6.675e-19
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CH4 6.675e-19 6.676e-19 -18.176 -18.175 0.000 32.22
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C(4) 9.933e-01
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CO2 9.926e-01 9.928e-01 -0.003 -0.003 0.000 30.34
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HCO3- 6.903e-04 6.703e-04 -3.161 -3.174 -0.013 24.70
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CO3-2 5.499e-11 4.888e-11 -10.260 -10.311 -0.051 -3.73
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H(0) 3.121e-14
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H2 1.560e-14 1.561e-14 -13.807 -13.807 0.000 28.59
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -64.815 -64.815 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) -15.37 -18.18 -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) -10.71 -13.81 -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) -61.90 -64.81 -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.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 47.24 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.52e-01 liters/mole
|
|
P * Vm / RT: 0.67936 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.67 4.718e+01 0.752 2.007e+00 2.839e+00 8.319e-01
|
|
H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.316e-03 7.541e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.161e+00 1.161e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.138 Charge balance
|
|
pe = 2.208 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 290
|
|
Density (g/cm3) = 1.01446
|
|
Volume (L) = 1.09217
|
|
Activity of water = 0.980
|
|
Ionic strength = 7.498e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 2.198e-10
|
|
Total CO2 (mol/kg) = 1.161e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 47.24
|
|
Electrical balance (eq) = -2.197e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.110058e+02
|
|
Total O = 5.782562e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.498e-04 7.278e-04 -3.125 -3.138 -0.013 0.00
|
|
OH- 1.451e-11 1.407e-11 -10.838 -10.852 -0.014 -3.91
|
|
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03
|
|
C(-4) 4.752e-19
|
|
CH4 4.752e-19 4.753e-19 -18.323 -18.323 0.000 32.22
|
|
C(4) 1.161e+00
|
|
CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 30.37
|
|
HCO3- 7.498e-04 7.272e-04 -3.125 -3.138 -0.013 24.73
|
|
CO3-2 5.587e-11 4.944e-11 -10.253 -10.306 -0.053 -3.66
|
|
H(0) 2.732e-14
|
|
H2 1.366e-14 1.366e-14 -13.865 -13.865 0.000 28.58
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -64.711 -64.710 0.000 30.33
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 47 atm)
|
|
|
|
CH4(g) -15.53 -18.32 -2.80 CH4
|
|
CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752.
|
|
H2(g) -10.76 -13.86 -3.10 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578.
|
|
O2(g) -61.79 -64.71 -2.92 O2
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 54.92 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.68e-01 liters/mole
|
|
P * Vm / RT: 0.60062 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.74 5.485e+01 0.713 2.839e+00 3.733e+00 8.941e-01
|
|
H2O(g) -1.20 6.324e-02 0.506 3.316e-03 4.304e-03 9.878e-04
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.267e+00 1.267e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.118 Charge balance
|
|
pe = 2.317 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 304
|
|
Density (g/cm3) = 1.01613
|
|
Volume (L) = 1.10006
|
|
Activity of water = 0.978
|
|
Ionic strength = 7.859e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.267e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 54.92
|
|
Electrical balance (eq) = -2.197e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.110038e+02
|
|
Total O = 5.803643e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.859e-04 7.625e-04 -3.105 -3.118 -0.013 0.00
|
|
OH- 1.393e-11 1.350e-11 -10.856 -10.870 -0.014 -3.89
|
|
H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03
|
|
C(-4) 9.956e-20
|
|
CH4 9.956e-20 9.957e-20 -19.002 -19.002 0.000 32.22
|
|
C(4) 1.267e+00
|
|
CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 30.38
|
|
HCO3- 7.859e-04 7.617e-04 -3.105 -3.118 -0.014 24.76
|
|
CO3-2 5.652e-11 4.987e-11 -10.248 -10.302 -0.054 -3.60
|
|
H(0) 1.796e-14
|
|
H2 8.978e-15 8.980e-15 -14.047 -14.047 0.000 28.58
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -64.355 -64.355 0.000 30.32
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 55 atm)
|
|
|
|
CH4(g) -16.21 -19.00 -2.79 CH4
|
|
CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713.
|
|
H2(g) -10.95 -14.05 -3.10 H2
|
|
H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506.
|
|
O2(g) -61.43 -64.35 -2.93 O2
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 60.33 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.14e-01 liters/mole
|
|
P * Vm / RT: 0.52708 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.78 6.025e+01 0.684 3.733e+00 4.672e+00 9.397e-01
|
|
H2O(g) -1.14 7.177e-02 0.447 4.304e-03 5.566e-03 1.262e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.328e+00 1.328e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.107 Charge balance
|
|
pe = 14.652 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 311
|
|
Density (g/cm3) = 1.01711
|
|
Volume (L) = 1.10449
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.064e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.328e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 60.33
|
|
Electrical balance (eq) = -2.197e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.110013e+02
|
|
Total O = 5.815578e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.064e-04 7.820e-04 -3.093 -3.107 -0.013 0.00
|
|
OH- 1.364e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87
|
|
H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -117.575 -117.575 0.000 32.22
|
|
C(4) 1.328e+00
|
|
CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 30.40
|
|
HCO3- 8.064e-04 7.813e-04 -3.093 -3.107 -0.014 24.78
|
|
CO3-2 5.696e-11 5.018e-11 -10.244 -10.299 -0.055 -3.56
|
|
H(0) 4.017e-39
|
|
H2 2.009e-39 2.009e-39 -38.697 -38.697 0.000 28.58
|
|
O(0) 1.742e-15
|
|
O2 8.709e-16 8.710e-16 -15.060 -15.060 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 60 atm)
|
|
|
|
CH4(g) -114.79 -117.57 -2.78 CH4
|
|
CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684.
|
|
H2(g) -35.60 -38.70 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447.
|
|
O2(g) -12.13 -15.06 -2.93 O2
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 63.59 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.77e-01 liters/mole
|
|
P * Vm / RT: 0.46002 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.80 6.351e+01 0.666 4.672e+00 5.643e+00 9.703e-01
|
|
H2O(g) -1.10 8.034e-02 0.400 5.566e-03 7.138e-03 1.572e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.357e+00 1.357e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 14.409 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 315
|
|
Density (g/cm3) = 1.01762
|
|
Volume (L) = 1.10663
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.166e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.357e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 63.59
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36
|
|
Total H = 1.109982e+02
|
|
Total O = 5.821352e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.166e-04 7.918e-04 -3.088 -3.101 -0.013 0.00
|
|
OH- 1.351e-11 1.308e-11 -10.869 -10.883 -0.014 -3.85
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -115.581 -115.581 0.000 32.22
|
|
C(4) 1.357e+00
|
|
CO2 1.357e+00 1.357e+00 0.132 0.133 0.000 30.40
|
|
HCO3- 8.166e-04 7.910e-04 -3.088 -3.102 -0.014 24.79
|
|
CO3-2 5.721e-11 5.037e-11 -10.243 -10.298 -0.055 -3.54
|
|
H(0) 1.255e-38
|
|
H2 6.277e-39 6.278e-39 -38.202 -38.202 0.000 28.58
|
|
O(0) 1.770e-16
|
|
O2 8.848e-17 8.850e-17 -16.053 -16.053 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 64 atm)
|
|
|
|
CH4(g) -112.80 -115.58 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666.
|
|
H2(g) -35.10 -38.20 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400.
|
|
O2(g) -13.12 -16.05 -2.93 O2
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.01 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.51e-01 liters/mole
|
|
P * Vm / RT: 0.40010 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.492e+01 0.658 5.643e+00 6.632e+00 9.893e-01
|
|
H2O(g) -1.05 8.863e-02 0.363 7.138e-03 9.055e-03 1.917e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.368e+00 1.368e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 14.843 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01781
|
|
Volume (L) = 1.10736
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.203e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.368e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.01
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.109943e+02
|
|
Total O = 5.823291e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.203e-04 7.954e-04 -3.086 -3.099 -0.013 0.00
|
|
OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.039 -119.039 0.000 32.22
|
|
C(4) 1.368e+00
|
|
CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 30.41
|
|
HCO3- 8.203e-04 7.946e-04 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.732e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 1.709e-39
|
|
H2 8.545e-40 8.546e-40 -39.068 -39.068 0.000 28.58
|
|
O(0) 9.517e-15
|
|
O2 4.759e-15 4.760e-15 -14.323 -14.322 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -116.26 -119.04 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658.
|
|
H2(g) -35.97 -39.07 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363.
|
|
O2(g) -11.39 -14.32 -2.93 O2
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.31e-01 liters/mole
|
|
P * Vm / RT: 0.34840 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.505e+01 0.657 6.632e+00 7.631e+00 9.992e-01
|
|
H2O(g) -1.01 9.664e-02 0.333 9.055e-03 1.134e-02 2.283e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.369e+00 1.369e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 14.839 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01782
|
|
Volume (L) = 1.10737
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.207e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.369e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.15
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.109898e+02
|
|
Total O = 5.823224e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.207e-04 7.957e-04 -3.086 -3.099 -0.013 0.00
|
|
OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.005 -119.005 0.000 32.22
|
|
C(4) 1.369e+00
|
|
CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41
|
|
HCO3- 8.207e-04 7.949e-04 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 1.743e-39
|
|
H2 8.713e-40 8.714e-40 -39.060 -39.060 0.000 28.58
|
|
O(0) 9.151e-15
|
|
O2 4.576e-15 4.576e-15 -14.340 -14.339 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -116.23 -119.01 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
|
|
H2(g) -35.96 -39.06 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333.
|
|
O2(g) -11.41 -14.34 -2.93 O2
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.13 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.16e-01 liters/mole
|
|
P * Vm / RT: 0.30790 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.503e+01 0.657 7.631e+00 8.632e+00 1.001e+00
|
|
H2O(g) -0.98 1.053e-01 0.306 1.134e-02 1.398e-02 2.639e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.368e+00 1.368e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 14.854 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01782
|
|
Volume (L) = 1.10728
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.205e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.368e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.13
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 47
|
|
Total H = 1.109845e+02
|
|
Total O = 5.822836e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.205e-04 7.955e-04 -3.086 -3.099 -0.013 0.00
|
|
OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.122 -119.122 0.000 32.22
|
|
C(4) 1.368e+00
|
|
CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41
|
|
HCO3- 8.205e-04 7.947e-04 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 1.630e-39
|
|
H2 8.148e-40 8.149e-40 -39.089 -39.089 0.000 28.58
|
|
O(0) 1.046e-14
|
|
O2 5.232e-15 5.233e-15 -14.281 -14.281 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -116.34 -119.12 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
|
|
H2(g) -35.99 -39.09 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306.
|
|
O2(g) -11.35 -14.28 -2.93 O2
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.12 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.04e-01 liters/mole
|
|
P * Vm / RT: 0.27579 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.500e+01 0.657 8.632e+00 9.633e+00 1.001e+00
|
|
H2O(g) -0.94 1.148e-01 0.280 1.398e-02 1.701e-02 3.030e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.367e+00 1.367e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 2.415 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 317
|
|
Density (g/cm3) = 1.01780
|
|
Volume (L) = 1.10711
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.201e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.367e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.12
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 64
|
|
Total H = 1.109784e+02
|
|
Total O = 5.822254e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.201e-04 7.951e-04 -3.086 -3.100 -0.013 0.00
|
|
OH- 1.347e-11 1.304e-11 -10.871 -10.885 -0.014 -3.85
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 2.424e-20
|
|
CH4 2.424e-20 2.424e-20 -19.616 -19.615 0.000 32.22
|
|
C(4) 1.367e+00
|
|
CO2 1.366e+00 1.367e+00 0.136 0.136 0.000 30.41
|
|
HCO3- 8.201e-04 7.943e-04 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 1.227e-14
|
|
H2 6.134e-15 6.135e-15 -14.212 -14.212 0.000 28.58
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -64.035 -64.035 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -16.84 -19.62 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657.
|
|
H2(g) -11.11 -14.21 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280.
|
|
O2(g) -61.10 -64.03 -2.93 O2
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.10 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.38e-02 liters/mole
|
|
P * Vm / RT: 0.24970 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.497e+01 0.656 9.633e+00 1.064e+01 1.002e+00
|
|
H2O(g) -0.90 1.250e-01 0.257 1.701e-02 2.047e-02 3.462e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.365e+00 1.365e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 14.471 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01777
|
|
Volume (L) = 1.10689
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.195e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.365e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.10
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 75
|
|
Total H = 1.109715e+02
|
|
Total O = 5.821501e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.195e-04 7.946e-04 -3.086 -3.100 -0.013 0.00
|
|
OH- 1.348e-11 1.305e-11 -10.870 -10.884 -0.014 -3.85
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -116.068 -116.068 0.000 32.22
|
|
C(4) 1.365e+00
|
|
CO2 1.364e+00 1.365e+00 0.135 0.135 0.000 30.41
|
|
HCO3- 8.195e-04 7.938e-04 -3.086 -3.100 -0.014 24.79
|
|
CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 9.459e-39
|
|
H2 4.730e-39 4.730e-39 -38.325 -38.325 0.000 28.58
|
|
O(0) 3.106e-16
|
|
O2 1.553e-16 1.553e-16 -15.809 -15.809 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -113.29 -116.07 -2.78 CH4
|
|
CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656.
|
|
H2(g) -35.22 -38.33 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257.
|
|
O2(g) -12.88 -15.81 -2.93 O2
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.08 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.57e-02 liters/mole
|
|
P * Vm / RT: 0.22810 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.495e+01 0.655 1.064e+01 1.164e+01 1.002e+00
|
|
H2O(g) -0.87 1.362e-01 0.236 2.047e-02 2.440e-02 3.933e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.363e+00 1.362e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.100 Charge balance
|
|
pe = 15.727 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01774
|
|
Volume (L) = 1.10664
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.188e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.363e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.08
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 48
|
|
Total H = 1.109636e+02
|
|
Total O = 5.820638e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.188e-04 7.939e-04 -3.087 -3.100 -0.013 0.00
|
|
OH- 1.349e-11 1.306e-11 -10.870 -10.884 -0.014 -3.85
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.000 32.22
|
|
C(4) 1.363e+00
|
|
CO2 1.362e+00 1.362e+00 0.134 0.134 0.000 30.41
|
|
HCO3- 8.188e-04 7.931e-04 -3.087 -3.101 -0.014 24.79
|
|
CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.837 -40.837 0.000 28.58
|
|
O(0) 3.285e-11
|
|
O2 1.642e-11 1.643e-11 -10.785 -10.784 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -123.34 -126.12 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655.
|
|
H2(g) -37.74 -40.84 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236.
|
|
O2(g) -7.85 -10.78 -2.93 O2
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.06 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.89e-02 liters/mole
|
|
P * Vm / RT: 0.20991 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.491e+01 0.655 1.164e+01 1.264e+01 1.002e+00
|
|
H2O(g) -0.83 1.481e-01 0.217 2.440e-02 2.884e-02 4.442e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.361e+00 1.360e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 15.727 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01772
|
|
Volume (L) = 1.10639
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.182e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 2.198e-10
|
|
Total CO2 (mol/kg) = 1.361e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.06
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 48
|
|
Total H = 1.109547e+02
|
|
Total O = 5.819739e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.182e-04 7.933e-04 -3.087 -3.101 -0.013 0.00
|
|
OH- 1.350e-11 1.307e-11 -10.870 -10.884 -0.014 -3.85
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22
|
|
C(4) 1.361e+00
|
|
CO2 1.360e+00 1.360e+00 0.134 0.134 0.000 30.41
|
|
HCO3- 8.182e-04 7.925e-04 -3.087 -3.101 -0.014 24.79
|
|
CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.837 -40.837 0.000 28.58
|
|
O(0) 3.285e-11
|
|
O2 1.643e-11 1.643e-11 -10.784 -10.784 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -123.34 -126.12 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655.
|
|
H2(g) -37.74 -40.84 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217.
|
|
O2(g) -7.85 -10.78 -2.93 O2
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.04 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.31e-02 liters/mole
|
|
P * Vm / RT: 0.19439 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.488e+01 0.654 1.264e+01 1.364e+01 1.002e+00
|
|
H2O(g) -0.79 1.609e-01 0.200 2.884e-02 3.383e-02 4.986e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.359e+00 1.358e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 15.727 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01769
|
|
Volume (L) = 1.10616
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.177e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 2.198e-10
|
|
Total CO2 (mol/kg) = 1.359e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.04
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 50
|
|
Total H = 1.109448e+02
|
|
Total O = 5.818879e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.177e-04 7.928e-04 -3.087 -3.101 -0.013 0.00
|
|
OH- 1.351e-11 1.308e-11 -10.869 -10.884 -0.014 -3.85
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22
|
|
C(4) 1.359e+00
|
|
CO2 1.358e+00 1.358e+00 0.133 0.133 0.000 30.41
|
|
HCO3- 8.177e-04 7.920e-04 -3.087 -3.101 -0.014 24.79
|
|
CO3-2 5.731e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.837 -40.837 0.000 28.58
|
|
O(0) 3.285e-11
|
|
O2 1.642e-11 1.643e-11 -10.784 -10.784 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -123.34 -126.12 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654.
|
|
H2(g) -37.74 -40.84 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200.
|
|
O2(g) -7.85 -10.78 -2.93 O2
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 65.02 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.81e-02 liters/mole
|
|
P * Vm / RT: 0.18101 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.81 6.485e+01 0.654 1.364e+01 1.464e+01 1.001e+00
|
|
H2O(g) -0.76 1.744e-01 0.184 3.383e-02 3.939e-02 5.562e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.358e+00 1.357e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 15.726 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 316
|
|
Density (g/cm3) = 1.01768
|
|
Volume (L) = 1.10598
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.174e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 2.198e-10
|
|
Total CO2 (mol/kg) = 1.358e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 65.02
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.109337e+02
|
|
Total O = 5.818137e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.174e-04 7.926e-04 -3.088 -3.101 -0.013 0.00
|
|
OH- 1.351e-11 1.308e-11 -10.869 -10.883 -0.014 -3.85
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22
|
|
C(4) 1.358e+00
|
|
CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 30.41
|
|
HCO3- 8.174e-04 7.918e-04 -3.088 -3.101 -0.014 24.79
|
|
CO3-2 5.731e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.837 -40.837 0.000 28.58
|
|
O(0) 3.285e-11
|
|
O2 1.642e-11 1.643e-11 -10.785 -10.784 0.000 30.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 65 atm)
|
|
|
|
CH4(g) -123.34 -126.12 -2.78 CH4
|
|
CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654.
|
|
H2(g) -37.74 -40.84 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184.
|
|
O2(g) -7.85 -10.78 -2.93 O2
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 70.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.38e-02 liters/mole
|
|
P * Vm / RT: 0.18425 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.85 7.047e+01 0.611 1.464e+01 1.563e+01 9.891e-01
|
|
H2O(g) -0.69 2.037e-01 0.159 3.939e-02 4.519e-02 5.794e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.369e+00 1.368e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.098 Charge balance
|
|
pe = 15.729 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 318
|
|
Density (g/cm3) = 1.01805
|
|
Volume (L) = 1.10647
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.230e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 2.197e-10
|
|
Total CO2 (mol/kg) = 1.369e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 70.67
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 57
|
|
Total H = 1.109221e+02
|
|
Total O = 5.819732e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.229e-04 7.979e-04 -3.085 -3.098 -0.013 0.00
|
|
OH- 1.349e-11 1.306e-11 -10.870 -10.884 -0.014 -3.83
|
|
H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22
|
|
C(4) 1.369e+00
|
|
CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 30.42
|
|
HCO3- 8.229e-04 7.971e-04 -3.085 -3.099 -0.014 24.81
|
|
CO3-2 5.770e-11 5.078e-11 -10.239 -10.294 -0.056 -3.48
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.840 -40.840 0.000 28.57
|
|
O(0) 3.286e-11
|
|
O2 1.643e-11 1.643e-11 -10.784 -10.784 0.000 30.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 71 atm)
|
|
|
|
CH4(g) -123.35 -126.12 -2.77 CH4
|
|
CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611.
|
|
H2(g) -37.74 -40.84 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159.
|
|
O2(g) -7.85 -10.78 -2.94 O2
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 80.58 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.00e-02 liters/mole
|
|
P * Vm / RT: 0.19762 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.90 8.033e+01 0.550 1.563e+01 1.661e+01 9.827e-01
|
|
H2O(g) -0.61 2.480e-01 0.131 4.519e-02 5.130e-02 6.116e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.387e+00 1.385e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.093 Charge balance
|
|
pe = 15.734 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 321
|
|
Density (g/cm3) = 1.01867
|
|
Volume (L) = 1.10727
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.321e-04
|
|
Mass of water (kg) = 9.991e-01
|
|
Total alkalinity (eq/kg) = 2.195e-10
|
|
Total CO2 (mol/kg) = 1.387e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 80.58
|
|
Electrical balance (eq) = -2.193e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 60
|
|
Total H = 1.109098e+02
|
|
Total O = 5.822575e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.321e-04 8.066e-04 -3.080 -3.093 -0.014 0.00
|
|
OH- 1.346e-11 1.302e-11 -10.871 -10.885 -0.014 -3.79
|
|
H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.00
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.000 32.22
|
|
C(4) 1.387e+00
|
|
CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 30.44
|
|
HCO3- 8.321e-04 8.058e-04 -3.080 -3.094 -0.014 24.84
|
|
CO3-2 5.840e-11 5.136e-11 -10.234 -10.289 -0.056 -3.41
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.845 -40.845 0.000 28.57
|
|
O(0) 3.285e-11
|
|
O2 1.643e-11 1.643e-11 -10.784 -10.784 0.000 30.28
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 81 atm)
|
|
|
|
CH4(g) -123.36 -126.12 -2.76 CH4
|
|
CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550.
|
|
H2(g) -37.74 -40.84 -3.10 H2
|
|
H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131.
|
|
O2(g) -7.84 -10.78 -2.94 O2
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 94.97 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.67e-02 liters/mole
|
|
P * Vm / RT: 0.21993 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.466e+01 0.483 1.661e+01 1.759e+01 9.774e-01
|
|
H2O(g) -0.51 3.106e-01 0.106 5.130e-02 5.772e-02 6.422e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.409e+00 1.408e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.087 Charge balance
|
|
pe = 15.740 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 326
|
|
Density (g/cm3) = 1.01954
|
|
Volume (L) = 1.10827
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.447e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 2.186e-10
|
|
Total CO2 (mol/kg) = 1.409e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 94.97
|
|
Electrical balance (eq) = -2.184e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 63
|
|
Total H = 1.108970e+02
|
|
Total O = 5.826447e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.447e-04 8.187e-04 -3.073 -3.087 -0.014 0.00
|
|
OH- 1.342e-11 1.299e-11 -10.872 -10.886 -0.014 -3.74
|
|
H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.000 32.22
|
|
C(4) 1.409e+00
|
|
CO2 1.409e+00 1.409e+00 0.149 0.149 0.000 30.47
|
|
HCO3- 8.447e-04 8.179e-04 -3.073 -3.087 -0.014 24.88
|
|
CO3-2 5.941e-11 5.221e-11 -10.226 -10.282 -0.056 -3.31
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.851 -40.851 0.000 28.56
|
|
O(0) 3.287e-11
|
|
O2 1.643e-11 1.644e-11 -10.784 -10.784 0.000 30.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 95 atm)
|
|
|
|
CH4(g) -123.37 -126.12 -2.75 CH4
|
|
CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483.
|
|
H2(g) -37.75 -40.85 -3.10 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106.
|
|
O2(g) -7.83 -10.78 -2.95 O2
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 114.89 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.37e-02 liters/mole
|
|
P * Vm / RT: 0.25209 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.145e+02 0.417 1.759e+01 1.856e+01 9.719e-01
|
|
H2O(g) -0.40 3.970e-01 0.084 5.772e-02 6.438e-02 6.653e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.438e+00 1.436e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.079 Charge balance
|
|
pe = 15.748 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 332
|
|
Density (g/cm3) = 1.02070
|
|
Volume (L) = 1.10947
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.614e-04
|
|
Mass of water (kg) = 9.988e-01
|
|
Total alkalinity (eq/kg) = 2.184e-10
|
|
Total CO2 (mol/kg) = 1.438e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 114.89
|
|
Electrical balance (eq) = -2.182e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 77
|
|
Total H = 1.108837e+02
|
|
Total O = 5.831412e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.614e-04 8.346e-04 -3.065 -3.079 -0.014 0.00
|
|
OH- 1.339e-11 1.296e-11 -10.873 -10.888 -0.014 -3.67
|
|
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22
|
|
C(4) 1.438e+00
|
|
CO2 1.437e+00 1.437e+00 0.157 0.158 0.000 30.52
|
|
HCO3- 8.614e-04 8.338e-04 -3.065 -3.079 -0.014 24.95
|
|
CO3-2 6.083e-11 5.340e-11 -10.216 -10.272 -0.057 -3.17
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.861 -40.861 0.000 28.55
|
|
O(0) 3.286e-11
|
|
O2 1.643e-11 1.643e-11 -10.784 -10.784 0.000 30.24
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 115 atm)
|
|
|
|
CH4(g) -123.39 -126.12 -2.73 CH4
|
|
CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417.
|
|
H2(g) -37.76 -40.86 -3.10 H2
|
|
H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084.
|
|
O2(g) -7.82 -10.78 -2.97 O2
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 141.57 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.10e-02 liters/mole
|
|
P * Vm / RT: 0.29521 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.15 1.411e+02 0.359 1.856e+01 1.953e+01 9.660e-01
|
|
H2O(g) -0.29 5.140e-01 0.066 6.438e-02 7.117e-02 6.790e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.472e+00 1.470e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.068 Charge balance
|
|
pe = 15.758 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 341
|
|
Density (g/cm3) = 1.02219
|
|
Volume (L) = 1.11082
|
|
Activity of water = 0.975
|
|
Ionic strength = 8.827e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 2.183e-10
|
|
Total CO2 (mol/kg) = 1.472e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 141.57
|
|
Electrical balance (eq) = -2.180e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 89
|
|
Total H = 1.108701e+02
|
|
Total O = 5.837528e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.827e-04 8.550e-04 -3.054 -3.068 -0.014 0.00
|
|
OH- 1.337e-11 1.293e-11 -10.874 -10.888 -0.015 -3.58
|
|
H2O 5.551e+01 9.750e-01 1.744 -0.011 0.000 17.96
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.121 -126.121 0.000 32.22
|
|
C(4) 1.472e+00
|
|
CO2 1.471e+00 1.471e+00 0.168 0.168 0.000 30.58
|
|
HCO3- 8.827e-04 8.541e-04 -3.054 -3.068 -0.014 25.03
|
|
CO3-2 6.277e-11 5.503e-11 -10.202 -10.259 -0.057 -2.98
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.873 -40.873 0.000 28.54
|
|
O(0) 3.287e-11
|
|
O2 1.643e-11 1.644e-11 -10.784 -10.784 0.000 30.20
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 142 atm)
|
|
|
|
CH4(g) -123.42 -126.12 -2.70 CH4
|
|
CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359.
|
|
H2(g) -37.77 -40.87 -3.10 H2
|
|
H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066.
|
|
O2(g) -7.80 -10.78 -2.98 O2
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 176.48 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.86e-02 liters/mole
|
|
P * Vm / RT: 0.35071 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.25 1.758e+02 0.309 1.953e+01 2.049e+01 9.600e-01
|
|
H2O(g) -0.17 6.691e-01 0.052 7.117e-02 7.798e-02 6.812e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.512e+00 1.510e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.055 Charge balance
|
|
pe = 15.770 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 351
|
|
Density (g/cm3) = 1.02408
|
|
Volume (L) = 1.11229
|
|
Activity of water = 0.974
|
|
Ionic strength = 9.097e-04
|
|
Mass of water (kg) = 9.986e-01
|
|
Total alkalinity (eq/kg) = 2.179e-10
|
|
Total CO2 (mol/kg) = 1.512e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 176.48
|
|
Electrical balance (eq) = -2.176e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 14
|
|
Total H = 1.108565e+02
|
|
Total O = 5.844853e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.097e-04 8.808e-04 -3.041 -3.055 -0.014 0.00
|
|
OH- 1.337e-11 1.292e-11 -10.874 -10.889 -0.015 -3.46
|
|
H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.93
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.126 -126.126 0.000 32.22
|
|
C(4) 1.512e+00
|
|
CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 30.65
|
|
HCO3- 9.097e-04 8.799e-04 -3.041 -3.056 -0.014 25.13
|
|
CO3-2 6.538e-11 5.722e-11 -10.185 -10.242 -0.058 -2.75
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.889 -40.889 0.000 28.53
|
|
O(0) 3.287e-11
|
|
O2 1.644e-11 1.644e-11 -10.784 -10.784 0.000 30.15
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 176 atm)
|
|
|
|
CH4(g) -123.46 -126.13 -2.67 CH4
|
|
CO2(g) 1.58 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309.
|
|
H2(g) -37.79 -40.89 -3.10 H2
|
|
H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052.
|
|
O2(g) -7.78 -10.78 -3.00 O2
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 221.42 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.65e-02 liters/mole
|
|
P * Vm / RT: 0.42038 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.206e+02 0.269 2.049e+01 2.144e+01 9.538e-01
|
|
H2O(g) -0.06 8.709e-01 0.041 7.798e-02 8.468e-02 6.698e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.559e+00 1.556e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.039 Charge balance
|
|
pe = 15.785 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 364
|
|
Density (g/cm3) = 1.02642
|
|
Volume (L) = 1.11382
|
|
Activity of water = 0.973
|
|
Ionic strength = 9.435e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 2.176e-10
|
|
Total CO2 (mol/kg) = 1.559e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 221.42
|
|
Electrical balance (eq) = -2.172e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.108431e+02
|
|
Total O = 5.853427e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.435e-04 9.131e-04 -3.025 -3.039 -0.014 0.00
|
|
OH- 1.339e-11 1.293e-11 -10.873 -10.888 -0.015 -3.32
|
|
H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 17.89
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.134 -126.134 0.000 32.22
|
|
C(4) 1.559e+00
|
|
CO2 1.558e+00 1.558e+00 0.193 0.193 0.000 30.75
|
|
HCO3- 9.435e-04 9.121e-04 -3.025 -3.040 -0.015 25.26
|
|
CO3-2 6.885e-11 6.013e-11 -10.162 -10.221 -0.059 -2.45
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.910 -40.910 0.000 28.51
|
|
O(0) 3.288e-11
|
|
O2 1.644e-11 1.644e-11 -10.784 -10.784 0.000 30.09
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 221 atm)
|
|
|
|
CH4(g) -123.51 -126.13 -2.62 CH4
|
|
CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269.
|
|
H2(g) -37.81 -40.91 -3.10 H2
|
|
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041.
|
|
O2(g) -7.75 -10.78 -3.03 O2
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 278.60 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.45e-02 liters/mole
|
|
P * Vm / RT: 0.50649 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.775e+02 0.238 2.144e+01 2.239e+01 9.476e-01
|
|
H2O(g) 0.05 1.129e+00 0.033 8.468e-02 9.110e-02 6.422e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.611e+00 1.609e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.021 Charge balance
|
|
pe = 15.802 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 380
|
|
Density (g/cm3) = 1.02928
|
|
Volume (L) = 1.11534
|
|
Activity of water = 0.973
|
|
Ionic strength = 9.854e-04
|
|
Mass of water (kg) = 9.983e-01
|
|
Total alkalinity (eq/kg) = 2.172e-10
|
|
Total CO2 (mol/kg) = 1.611e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 278.60
|
|
Electrical balance (eq) = -2.168e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.108302e+02
|
|
Total O = 5.863266e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.854e-04 9.532e-04 -3.006 -3.021 -0.014 0.00
|
|
OH- 1.344e-11 1.297e-11 -10.872 -10.887 -0.015 -3.13
|
|
H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.85
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.146 -126.146 0.000 32.22
|
|
C(4) 1.611e+00
|
|
CO2 1.610e+00 1.611e+00 0.207 0.207 0.000 30.86
|
|
HCO3- 9.854e-04 9.521e-04 -3.006 -3.021 -0.015 25.43
|
|
CO3-2 7.346e-11 6.400e-11 -10.134 -10.194 -0.060 -2.08
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.937 -40.936 0.000 28.48
|
|
O(0) 3.288e-11
|
|
O2 1.644e-11 1.644e-11 -10.784 -10.784 0.000 30.02
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 279 atm)
|
|
|
|
CH4(g) -123.58 -126.15 -2.57 CH4
|
|
CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238.
|
|
H2(g) -37.84 -40.94 -3.10 H2
|
|
H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033.
|
|
O2(g) -7.72 -10.78 -3.07 O2
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 350.78 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.27e-02 liters/mole
|
|
P * Vm / RT: 0.61193 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.54 3.493e+02 0.215 2.239e+01 2.333e+01 9.417e-01
|
|
H2O(g) 0.16 1.453e+00 0.027 9.110e-02 9.706e-02 5.959e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.670e+00 1.667e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.999 Charge balance
|
|
pe = 15.823 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 400
|
|
Density (g/cm3) = 1.03276
|
|
Volume (L) = 1.11674
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.038e-03
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 2.166e-10
|
|
Total CO2 (mol/kg) = 1.670e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 350.78
|
|
Electrical balance (eq) = -2.163e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.108183e+02
|
|
Total O = 5.874340e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.038e-03 1.003e-03 -2.984 -2.999 -0.015 0.00
|
|
OH- 1.353e-11 1.305e-11 -10.869 -10.884 -0.016 -2.91
|
|
H2O 5.551e+01 9.716e-01 1.744 -0.013 0.000 17.79
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.163 -126.163 0.000 32.22
|
|
C(4) 1.670e+00
|
|
CO2 1.669e+00 1.669e+00 0.222 0.223 0.000 31.00
|
|
HCO3- 1.038e-03 1.002e-03 -2.984 -2.999 -0.015 25.62
|
|
CO3-2 7.961e-11 6.916e-11 -10.099 -10.160 -0.061 -1.63
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -40.970 -40.970 0.000 28.46
|
|
O(0) 3.289e-11
|
|
O2 1.644e-11 1.645e-11 -10.784 -10.784 0.000 29.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 351 atm)
|
|
|
|
CH4(g) -123.66 -126.16 -2.50 CH4
|
|
CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215.
|
|
H2(g) -37.87 -40.97 -3.10 H2
|
|
H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027.
|
|
O2(g) -7.67 -10.78 -3.11 O2
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 441.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.10e-02 liters/mole
|
|
P * Vm / RT: 0.74053 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.64 4.397e+02 0.199 2.333e+01 2.427e+01 9.364e-01
|
|
H2O(g) 0.27 1.854e+00 0.023 9.706e-02 1.023e-01 5.280e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.734e+00 1.731e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.973 Charge balance
|
|
pe = 15.847 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 425
|
|
Density (g/cm3) = 1.03693
|
|
Volume (L) = 1.11786
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.103e-03
|
|
Mass of water (kg) = 9.981e-01
|
|
Total alkalinity (eq/kg) = 2.165e-10
|
|
Total CO2 (mol/kg) = 1.734e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 441.56
|
|
Electrical balance (eq) = -2.161e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108078e+02
|
|
Total O = 5.886539e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.103e-03 1.065e-03 -2.958 -2.973 -0.015 0.00
|
|
OH- 1.367e-11 1.318e-11 -10.864 -10.880 -0.016 -2.64
|
|
H2O 5.551e+01 9.705e-01 1.744 -0.013 0.000 17.73
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.187 -126.187 0.000 32.22
|
|
C(4) 1.734e+00
|
|
CO2 1.733e+00 1.733e+00 0.239 0.239 0.000 31.16
|
|
HCO3- 1.103e-03 1.064e-03 -2.958 -2.973 -0.016 25.86
|
|
CO3-2 8.791e-11 7.610e-11 -10.056 -10.119 -0.063 -1.09
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.012 -41.011 0.000 28.42
|
|
O(0) 3.290e-11
|
|
O2 1.645e-11 1.645e-11 -10.784 -10.784 0.000 29.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 442 atm)
|
|
|
|
CH4(g) -123.77 -126.19 -2.42 CH4
|
|
CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199.
|
|
H2(g) -37.91 -41.01 -3.10 H2
|
|
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023.
|
|
O2(g) -7.61 -10.78 -3.17 O2
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 555.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.95e-02 liters/mole
|
|
P * Vm / RT: 0.89740 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.533e+02 0.191 2.427e+01 2.520e+01 9.324e-01
|
|
H2O(g) 0.37 2.342e+00 0.019 1.023e-01 1.067e-01 4.352e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.802e+00 1.798e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.942 Charge balance
|
|
pe = 15.875 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 456
|
|
Density (g/cm3) = 1.04192
|
|
Volume (L) = 1.11847
|
|
Activity of water = 0.969
|
|
Ionic strength = 1.184e-03
|
|
Mass of water (kg) = 9.981e-01
|
|
Total alkalinity (eq/kg) = 2.159e-10
|
|
Total CO2 (mol/kg) = 1.802e+00
|
|
Temperature (deg C) = 25.00
|
|
Pressure (atm) = 555.67
|
|
Electrical balance (eq) = -2.155e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.107991e+02
|
|
Total O = 5.899625e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.184e-03 1.143e-03 -2.927 -2.942 -0.016 0.00
|
|
OH- 1.389e-11 1.337e-11 -10.857 -10.874 -0.016 -2.33
|
|
H2O 5.551e+01 9.693e-01 1.744 -0.014 0.000 17.65
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -126.220 -126.220 0.000 32.22
|
|
C(4) 1.802e+00
|
|
CO2 1.801e+00 1.801e+00 0.255 0.256 0.000 31.35
|
|
HCO3- 1.184e-03 1.141e-03 -2.927 -2.943 -0.016 26.15
|
|
CO3-2 9.929e-11 8.559e-11 -10.003 -10.068 -0.064 -0.45
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -41.064 -41.064 0.000 28.38
|
|
O(0) 3.290e-11
|
|
O2 1.645e-11 1.646e-11 -10.784 -10.784 0.000 29.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 556 atm)
|
|
|
|
CH4(g) -123.90 -126.22 -2.32 CH4
|
|
CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191.
|
|
H2(g) -37.96 -41.06 -3.10 H2
|
|
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019.
|
|
O2(g) -7.54 -10.78 -3.24 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 2.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 2
|
|
50
|
|
USER_GRAPH 2
|
|
-headings 50.oC
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 0.12 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.18e+02 liters/mole
|
|
P * Vm / RT: 0.99847 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.631 Charge balance
|
|
pe = -0.943 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 0
|
|
Density (g/cm3) = 0.98799
|
|
Volume (L) = 1.01207
|
|
Activity of water = 1.000
|
|
Ionic strength = 2.341e-07
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 2.208e-10
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 0.12
|
|
Electrical balance (eq) = -2.208e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
|
|
Iterations = 15
|
|
Total H = 1.110033e+02
|
|
Total O = 5.550163e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 2.342e-07 2.341e-07 -6.630 -6.631 -0.000 -3.72
|
|
H+ 2.340e-07 2.339e-07 -6.631 -6.631 -0.000 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23
|
|
H(0) 4.726e-15
|
|
H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.59
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -55.683 -55.683 0.000 31.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 0 atm)
|
|
|
|
H2(g) -11.49 -14.63 -3.14 H2
|
|
H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998.
|
|
O2(g) -52.65 -55.68 -3.03 O2
|
|
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 17.01 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.44e+00 liters/mole
|
|
P * Vm / RT: 0.92377 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.23 1.687e+01 0.928 0.000e+00 6.887e-01 6.887e-01
|
|
H2O(g) -0.85 1.398e-01 0.873 4.591e-03 5.709e-03 1.118e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 3.114e-01 3.113e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.395 Charge balance
|
|
pe = 2.290 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 260
|
|
Density (g/cm3) = 0.99447
|
|
Volume (L) = 1.03458
|
|
Activity of water = 0.995
|
|
Ionic strength = 4.122e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 2.204e-10
|
|
Total CO2 (mol/kg) = 3.114e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 17.01
|
|
Electrical balance (eq) = -2.204e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.110010e+02
|
|
Total O = 5.612319e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.122e-04 4.026e-04 -3.385 -3.395 -0.010 0.00
|
|
OH- 1.405e-10 1.371e-10 -9.852 -9.863 -0.011 -3.64
|
|
H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.22
|
|
C(-4) 1.427e-25
|
|
CH4 1.427e-25 1.427e-25 -24.845 -24.845 0.000 32.22
|
|
C(4) 3.114e-01
|
|
CO2 3.110e-01 3.110e-01 -0.507 -0.507 0.000 25.53
|
|
HCO3- 4.122e-04 4.024e-04 -3.385 -3.395 -0.010 25.24
|
|
CO3-2 7.492e-11 6.804e-11 -10.125 -10.167 -0.042 -2.97
|
|
H(0) 4.715e-15
|
|
H2 2.358e-15 2.358e-15 -14.628 -14.627 0.000 28.58
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -55.700 -55.699 0.000 31.89
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 17 atm)
|
|
|
|
CH4(g) -21.87 -24.85 -2.97 CH4
|
|
CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928.
|
|
H2(g) -11.49 -14.63 -3.14 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873.
|
|
O2(g) -52.66 -55.70 -3.04 O2
|
|
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 32.76 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.87e-01 liters/mole
|
|
P * Vm / RT: 0.84874 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.51 3.260e+01 0.864 6.887e-01 1.448e+00 7.598e-01
|
|
H2O(g) -0.79 1.613e-01 0.762 5.709e-03 7.169e-03 1.460e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 5.516e-01 5.516e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.269 Charge balance
|
|
pe = 2.032 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 348
|
|
Density (g/cm3) = 0.99943
|
|
Volume (L) = 1.05177
|
|
Activity of water = 0.991
|
|
Ionic strength = 5.526e-04
|
|
Mass of water (kg) = 9.999e-01
|
|
Total alkalinity (eq/kg) = 2.201e-10
|
|
Total CO2 (mol/kg) = 5.516e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 32.76
|
|
Electrical balance (eq) = -2.201e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.109981e+02
|
|
Total O = 5.660216e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.526e-04 5.379e-04 -3.258 -3.269 -0.012 0.00
|
|
OH- 1.065e-10 1.035e-10 -9.973 -9.985 -0.012 -3.58
|
|
H2O 5.551e+01 9.906e-01 1.744 -0.004 0.000 18.21
|
|
C(-4) 2.906e-22
|
|
CH4 2.906e-22 2.906e-22 -21.537 -21.537 0.000 32.22
|
|
C(4) 5.516e-01
|
|
CO2 5.511e-01 5.511e-01 -0.259 -0.259 0.000 25.68
|
|
HCO3- 5.526e-04 5.375e-04 -3.258 -3.270 -0.012 25.29
|
|
CO3-2 7.728e-11 6.917e-11 -10.112 -10.160 -0.048 -2.83
|
|
H(0) 2.710e-14
|
|
H2 1.355e-14 1.355e-14 -13.868 -13.868 0.000 28.57
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.236 -57.236 0.000 31.85
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 33 atm)
|
|
|
|
CH4(g) -18.58 -21.54 -2.96 CH4
|
|
CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864.
|
|
H2(g) -10.73 -13.87 -3.14 H2
|
|
H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762.
|
|
O2(g) -54.19 -57.24 -3.05 O2
|
|
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 46.91 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.39e-01 liters/mole
|
|
P * Vm / RT: 0.77598 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.67 4.672e+01 0.809 1.448e+00 2.270e+00 8.220e-01
|
|
H2O(g) -0.73 1.860e-01 0.665 7.169e-03 9.040e-03 1.871e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.297e-01 7.295e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.207 Charge balance
|
|
pe = 2.249 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 403
|
|
Density (g/cm3) = 1.00312
|
|
Volume (L) = 1.06438
|
|
Activity of water = 0.988
|
|
Ionic strength = 6.390e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 2.199e-10
|
|
Total CO2 (mol/kg) = 7.297e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 46.91
|
|
Electrical balance (eq) = -2.199e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.109944e+02
|
|
Total O = 5.695624e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.390e-04 6.209e-04 -3.194 -3.207 -0.013 0.00
|
|
OH- 9.320e-11 9.043e-11 -10.031 -10.044 -0.013 -3.53
|
|
H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.20
|
|
C(-4) 2.196e-23
|
|
CH4 2.196e-23 2.196e-23 -22.658 -22.658 0.000 32.22
|
|
C(4) 7.297e-01
|
|
CO2 7.290e-01 7.291e-01 -0.137 -0.137 0.000 25.82
|
|
HCO3- 6.390e-04 6.203e-04 -3.194 -3.207 -0.013 25.34
|
|
CO3-2 7.905e-11 7.020e-11 -10.102 -10.154 -0.052 -2.71
|
|
H(0) 1.310e-14
|
|
H2 6.552e-15 6.553e-15 -14.184 -14.184 0.000 28.57
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.619 -56.619 0.000 31.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 47 atm)
|
|
|
|
CH4(g) -19.71 -22.66 -2.94 CH4
|
|
CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809.
|
|
H2(g) -11.05 -14.18 -3.14 H2
|
|
H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665.
|
|
O2(g) -53.56 -56.62 -3.06 O2
|
|
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 59.16 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.17e-01 liters/mole
|
|
P * Vm / RT: 0.70724 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.77 5.895e+01 0.763 2.270e+00 3.143e+00 8.727e-01
|
|
H2O(g) -0.67 2.136e-01 0.583 9.040e-03 1.139e-02 2.350e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.571e-01 8.569e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.171 Charge balance
|
|
pe = 2.621 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 438
|
|
Density (g/cm3) = 1.00578
|
|
Volume (L) = 1.07329
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.957e-04
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 2.184e-10
|
|
Total CO2 (mol/kg) = 8.571e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 59.16
|
|
Electrical balance (eq) = -2.184e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.109897e+02
|
|
Total O = 5.720858e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.957e-04 6.752e-04 -3.158 -3.171 -0.013 0.00
|
|
OH- 8.648e-11 8.380e-11 -10.063 -10.077 -0.014 -3.48
|
|
H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.19
|
|
C(-4) 5.270e-26
|
|
CH4 5.270e-26 5.270e-26 -25.278 -25.278 0.000 32.22
|
|
C(4) 8.571e-01
|
|
CO2 8.564e-01 8.565e-01 -0.067 -0.067 0.000 25.93
|
|
HCO3- 6.957e-04 6.745e-04 -3.158 -3.171 -0.013 25.37
|
|
CO3-2 8.045e-11 7.110e-11 -10.094 -10.148 -0.054 -2.61
|
|
H(0) 2.760e-15
|
|
H2 1.380e-15 1.380e-15 -14.860 -14.860 0.000 28.56
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -55.279 -55.279 0.000 31.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 59 atm)
|
|
|
|
CH4(g) -22.34 -25.28 -2.93 CH4
|
|
CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763.
|
|
H2(g) -11.72 -14.86 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583.
|
|
O2(g) -52.21 -55.28 -3.06 O2
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 69.46 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.46e-01 liters/mole
|
|
P * Vm / RT: 0.64379 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.84 6.921e+01 0.724 3.143e+00 4.054e+00 9.112e-01
|
|
H2O(g) -0.61 2.438e-01 0.513 1.139e-02 1.428e-02 2.890e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.459e-01 9.456e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.148 Charge balance
|
|
pe = 2.205 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 462
|
|
Density (g/cm3) = 1.00768
|
|
Volume (L) = 1.07942
|
|
Activity of water = 0.984
|
|
Ionic strength = 7.336e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 2.188e-10
|
|
Total CO2 (mol/kg) = 9.459e-01
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 69.46
|
|
Electrical balance (eq) = -2.188e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.109839e+02
|
|
Total O = 5.738322e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.336e-04 7.114e-04 -3.135 -3.148 -0.013 0.00
|
|
OH- 8.269e-11 8.007e-11 -10.083 -10.097 -0.014 -3.45
|
|
H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.18
|
|
C(-4) 1.858e-22
|
|
CH4 1.858e-22 1.858e-22 -21.731 -21.731 0.000 32.22
|
|
C(4) 9.459e-01
|
|
CO2 9.452e-01 9.453e-01 -0.024 -0.024 0.000 26.03
|
|
HCO3- 7.336e-04 7.107e-04 -3.135 -3.148 -0.014 25.41
|
|
CO3-2 8.157e-11 7.186e-11 -10.088 -10.143 -0.055 -2.53
|
|
H(0) 2.059e-14
|
|
H2 1.029e-14 1.029e-14 -13.987 -13.987 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.034 -57.034 0.000 31.77
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 69 atm)
|
|
|
|
CH4(g) -18.81 -21.73 -2.92 CH4
|
|
CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724.
|
|
H2(g) -10.85 -13.99 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513.
|
|
O2(g) -53.96 -57.03 -3.07 O2
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 77.92 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.00e-01 liters/mole
|
|
P * Vm / RT: 0.58640 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.89 7.765e+01 0.693 4.054e+00 4.993e+00 9.391e-01
|
|
H2O(g) -0.56 2.762e-01 0.455 1.428e-02 1.776e-02 3.484e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.007e+00 1.007e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.133 Charge balance
|
|
pe = 2.261 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 478
|
|
Density (g/cm3) = 1.00901
|
|
Volume (L) = 1.08355
|
|
Activity of water = 0.983
|
|
Ionic strength = 7.592e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 2.189e-10
|
|
Total CO2 (mol/kg) = 1.007e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 77.92
|
|
Electrical balance (eq) = -2.188e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.109769e+02
|
|
Total O = 5.750161e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.592e-04 7.359e-04 -3.120 -3.133 -0.014 0.00
|
|
OH- 8.044e-11 7.785e-11 -10.095 -10.109 -0.014 -3.42
|
|
H2O 5.551e+01 9.829e-01 1.744 -0.008 0.000 18.17
|
|
C(-4) 9.181e-23
|
|
CH4 9.181e-23 9.182e-23 -22.037 -22.037 0.000 32.22
|
|
C(4) 1.007e+00
|
|
CO2 1.006e+00 1.006e+00 0.003 0.003 0.000 26.11
|
|
HCO3- 7.592e-04 7.352e-04 -3.120 -3.134 -0.014 25.43
|
|
CO3-2 8.246e-11 7.250e-11 -10.084 -10.140 -0.056 -2.47
|
|
H(0) 1.689e-14
|
|
H2 8.443e-15 8.445e-15 -14.073 -14.073 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.870 -56.870 0.000 31.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 78 atm)
|
|
|
|
CH4(g) -19.12 -22.04 -2.92 CH4
|
|
CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693.
|
|
H2(g) -10.94 -14.07 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455.
|
|
O2(g) -53.79 -56.87 -3.08 O2
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 84.81 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.67e-01 liters/mole
|
|
P * Vm / RT: 0.53543 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.93 8.450e+01 0.668 4.993e+00 5.952e+00 9.582e-01
|
|
H2O(g) -0.51 3.108e-01 0.406 1.776e-02 2.189e-02 4.125e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.049e+00 1.048e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.123 Charge balance
|
|
pe = 2.154 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 489
|
|
Density (g/cm3) = 1.00995
|
|
Volume (L) = 1.08631
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.768e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 2.190e-10
|
|
Total CO2 (mol/kg) = 1.049e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 84.81
|
|
Electrical balance (eq) = -2.189e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.109687e+02
|
|
Total O = 5.758104e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.768e-04 7.526e-04 -3.110 -3.123 -0.014 0.00
|
|
OH- 7.906e-11 7.649e-11 -10.102 -10.116 -0.014 -3.39
|
|
H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.17
|
|
C(-4) 8.080e-22
|
|
CH4 8.080e-22 8.081e-22 -21.093 -21.093 0.000 32.22
|
|
C(4) 1.049e+00
|
|
CO2 1.048e+00 1.048e+00 0.020 0.020 0.000 26.18
|
|
HCO3- 7.768e-04 7.519e-04 -3.110 -3.124 -0.014 25.45
|
|
CO3-2 8.316e-11 7.302e-11 -10.080 -10.137 -0.056 -2.41
|
|
H(0) 2.864e-14
|
|
H2 1.432e-14 1.432e-14 -13.844 -13.844 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.336 -57.336 0.000 31.74
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 85 atm)
|
|
|
|
CH4(g) -18.18 -21.09 -2.91 CH4
|
|
CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668.
|
|
H2(g) -10.71 -13.84 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406.
|
|
O2(g) -54.26 -57.34 -3.08 O2
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 90.48 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.44e-01 liters/mole
|
|
P * Vm / RT: 0.49099 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.95 9.013e+01 0.648 5.952e+00 6.922e+00 9.708e-01
|
|
H2O(g) -0.46 3.475e-01 0.365 2.189e-02 2.669e-02 4.804e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.078e+00 1.078e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.117 Charge balance
|
|
pe = 2.184 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 496
|
|
Density (g/cm3) = 1.01063
|
|
Volume (L) = 1.08818
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.891e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 2.194e-10
|
|
Total CO2 (mol/kg) = 1.078e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 90.48
|
|
Electrical balance (eq) = -2.193e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.109590e+02
|
|
Total O = 5.763458e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.891e-04 7.645e-04 -3.103 -3.117 -0.014 0.00
|
|
OH- 7.817e-11 7.560e-11 -10.107 -10.121 -0.014 -3.37
|
|
H2O 5.551e+01 9.817e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 5.353e-22
|
|
CH4 5.353e-22 5.354e-22 -21.271 -21.271 0.000 32.22
|
|
C(4) 1.078e+00
|
|
CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 26.23
|
|
HCO3- 7.891e-04 7.637e-04 -3.103 -3.117 -0.014 25.47
|
|
CO3-2 8.373e-11 7.344e-11 -10.077 -10.134 -0.057 -2.37
|
|
H(0) 2.556e-14
|
|
H2 1.278e-14 1.278e-14 -13.893 -13.893 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.242 -57.242 0.000 31.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 90 atm)
|
|
|
|
CH4(g) -18.37 -21.27 -2.90 CH4
|
|
CO2(g) 1.70 0.03 -1.67 CO2 Pressure 90.1 atm, phi 0.648.
|
|
H2(g) -10.76 -13.89 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365.
|
|
O2(g) -54.16 -57.24 -3.08 O2
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 95.31 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.26e-01 liters/mole
|
|
P * Vm / RT: 0.45304 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.492e+01 0.630 6.922e+00 7.901e+00 9.787e-01
|
|
H2O(g) -0.41 3.869e-01 0.328 2.669e-02 3.221e-02 5.513e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.100e+00 1.099e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.112 Charge balance
|
|
pe = 2.133 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 502
|
|
Density (g/cm3) = 1.01115
|
|
Volume (L) = 1.08948
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.983e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 2.194e-10
|
|
Total CO2 (mol/kg) = 1.100e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 95.31
|
|
Electrical balance (eq) = -2.192e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 34
|
|
Total H = 1.109480e+02
|
|
Total O = 5.767171e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.983e-04 7.733e-04 -3.098 -3.112 -0.014 0.00
|
|
OH- 7.756e-11 7.501e-11 -10.110 -10.125 -0.015 -3.36
|
|
H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 1.538e-21
|
|
CH4 1.538e-21 1.538e-21 -20.813 -20.813 0.000 32.22
|
|
C(4) 1.100e+00
|
|
CO2 1.099e+00 1.099e+00 0.041 0.041 0.000 26.27
|
|
HCO3- 7.983e-04 7.725e-04 -3.098 -3.112 -0.014 25.49
|
|
CO3-2 8.420e-11 7.381e-11 -10.075 -10.132 -0.057 -2.33
|
|
H(0) 3.300e-14
|
|
H2 1.650e-14 1.650e-14 -13.783 -13.782 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.469 -57.469 0.000 31.71
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 95 atm)
|
|
|
|
CH4(g) -17.91 -20.81 -2.90 CH4
|
|
CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630.
|
|
H2(g) -10.65 -13.78 -3.14 H2
|
|
H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328.
|
|
O2(g) -54.38 -57.47 -3.09 O2
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 99.73 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.12e-01 liters/mole
|
|
P * Vm / RT: 0.42149 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.00 9.930e+01 0.614 7.901e+00 8.884e+00 9.831e-01
|
|
H2O(g) -0.37 4.297e-01 0.296 3.221e-02 3.845e-02 6.244e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.117e+00 1.116e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.108 Charge balance
|
|
pe = 2.072 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 507
|
|
Density (g/cm3) = 1.01158
|
|
Volume (L) = 1.09046
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.058e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 2.194e-10
|
|
Total CO2 (mol/kg) = 1.117e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 99.73
|
|
Electrical balance (eq) = -2.193e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 37
|
|
Total H = 1.109355e+02
|
|
Total O = 5.769921e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.058e-04 7.804e-04 -3.094 -3.108 -0.014 0.00
|
|
OH- 7.711e-11 7.456e-11 -10.113 -10.127 -0.015 -3.34
|
|
H2O 5.551e+01 9.810e-01 1.744 -0.008 0.000 18.16
|
|
C(-4) 5.123e-21
|
|
CH4 5.123e-21 5.124e-21 -20.290 -20.290 0.000 32.22
|
|
C(4) 1.117e+00
|
|
CO2 1.116e+00 1.116e+00 0.048 0.048 0.000 26.31
|
|
HCO3- 8.058e-04 7.796e-04 -3.094 -3.108 -0.014 25.50
|
|
CO3-2 8.463e-11 7.415e-11 -10.072 -10.130 -0.057 -2.30
|
|
H(0) 4.427e-14
|
|
H2 2.213e-14 2.214e-14 -13.655 -13.655 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.728 -57.728 0.000 31.70
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 100 atm)
|
|
|
|
CH4(g) -17.39 -20.29 -2.90 CH4
|
|
CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614.
|
|
H2(g) -10.52 -13.65 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296.
|
|
O2(g) -54.64 -57.73 -3.09 O2
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 104.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.01e-01 liters/mole
|
|
P * Vm / RT: 0.39627 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.02 1.037e+02 0.599 8.884e+00 9.869e+00 9.852e-01
|
|
H2O(g) -0.32 4.774e-01 0.268 3.845e-02 4.543e-02 6.985e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.131e+00 1.131e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.104 Charge balance
|
|
pe = 2.246 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 511
|
|
Density (g/cm3) = 1.01198
|
|
Volume (L) = 1.09127
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.125e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 2.205e-10
|
|
Total CO2 (mol/kg) = 1.131e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 104.19
|
|
Electrical balance (eq) = -2.203e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.109216e+02
|
|
Total O = 5.772189e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.125e-04 7.868e-04 -3.090 -3.104 -0.014 0.00
|
|
OH- 7.674e-11 7.420e-11 -10.115 -10.130 -0.015 -3.32
|
|
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15
|
|
C(-4) 2.216e-22
|
|
CH4 2.216e-22 2.216e-22 -21.654 -21.654 0.000 32.22
|
|
C(4) 1.131e+00
|
|
CO2 1.131e+00 1.131e+00 0.053 0.053 0.000 26.35
|
|
HCO3- 8.125e-04 7.860e-04 -3.090 -3.105 -0.014 25.51
|
|
CO3-2 8.507e-11 7.449e-11 -10.070 -10.128 -0.058 -2.27
|
|
H(0) 2.006e-14
|
|
H2 1.003e-14 1.003e-14 -13.999 -13.999 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.044 -57.044 0.000 31.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 104 atm)
|
|
|
|
CH4(g) -18.76 -21.65 -2.89 CH4
|
|
CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599.
|
|
H2(g) -10.86 -14.00 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268.
|
|
O2(g) -53.95 -57.04 -3.09 O2
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 109.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.17e-02 liters/mole
|
|
P * Vm / RT: 0.37734 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.04 1.086e+02 0.582 9.869e+00 1.085e+01 9.855e-01
|
|
H2O(g) -0.27 5.319e-01 0.241 4.543e-02 5.316e-02 7.726e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.146e+00 1.145e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.101 Charge balance
|
|
pe = 2.161 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 515
|
|
Density (g/cm3) = 1.01238
|
|
Volume (L) = 1.09203
|
|
Activity of water = 0.981
|
|
Ionic strength = 8.193e-04
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 2.211e-10
|
|
Total CO2 (mol/kg) = 1.146e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 109.15
|
|
Electrical balance (eq) = -2.209e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.109061e+02
|
|
Total O = 5.774322e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.193e-04 7.933e-04 -3.087 -3.101 -0.014 0.00
|
|
OH- 7.641e-11 7.386e-11 -10.117 -10.132 -0.015 -3.31
|
|
H2O 5.551e+01 9.805e-01 1.744 -0.009 0.000 18.15
|
|
C(-4) 1.153e-21
|
|
CH4 1.153e-21 1.153e-21 -20.938 -20.938 0.000 32.22
|
|
C(4) 1.146e+00
|
|
CO2 1.145e+00 1.146e+00 0.059 0.059 0.000 26.40
|
|
HCO3- 8.193e-04 7.924e-04 -3.087 -3.101 -0.014 25.53
|
|
CO3-2 8.554e-11 7.487e-11 -10.068 -10.126 -0.058 -2.23
|
|
H(0) 3.008e-14
|
|
H2 1.504e-14 1.504e-14 -13.823 -13.823 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.401 -57.401 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 109 atm)
|
|
|
|
CH4(g) -18.05 -20.94 -2.89 CH4
|
|
CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582.
|
|
H2(g) -10.69 -13.82 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241.
|
|
O2(g) -54.31 -57.40 -3.09 O2
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 115.11 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.40e-02 liters/mole
|
|
P * Vm / RT: 0.36473 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.145e+02 0.563 1.085e+01 1.184e+01 9.845e-01
|
|
H2O(g) -0.22 5.959e-01 0.216 5.316e-02 6.161e-02 8.453e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.162e+00 1.161e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.097 Charge balance
|
|
pe = 2.178 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 520
|
|
Density (g/cm3) = 1.01284
|
|
Volume (L) = 1.09282
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.267e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 2.187e-10
|
|
Total CO2 (mol/kg) = 1.162e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 115.11
|
|
Electrical balance (eq) = -2.185e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108892e+02
|
|
Total O = 5.776576e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.267e-04 8.003e-04 -3.083 -3.097 -0.014 0.00
|
|
OH- 7.608e-11 7.354e-11 -10.119 -10.133 -0.015 -3.29
|
|
H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.14
|
|
C(-4) 8.955e-22
|
|
CH4 8.955e-22 8.957e-22 -21.048 -21.048 0.000 32.22
|
|
C(4) 1.162e+00
|
|
CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 26.45
|
|
HCO3- 8.267e-04 7.995e-04 -3.083 -3.097 -0.015 25.55
|
|
CO3-2 8.611e-11 7.533e-11 -10.065 -10.123 -0.058 -2.19
|
|
H(0) 2.803e-14
|
|
H2 1.401e-14 1.402e-14 -13.853 -13.853 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.345 -57.345 0.000 31.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 115 atm)
|
|
|
|
CH4(g) -18.17 -21.05 -2.88 CH4
|
|
CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563.
|
|
H2(g) -10.72 -13.85 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216.
|
|
O2(g) -54.25 -57.34 -3.10 O2
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 122.59 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.76e-02 liters/mole
|
|
P * Vm / RT: 0.35858 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.09 1.219e+02 0.541 1.184e+01 1.282e+01 9.826e-01
|
|
H2O(g) -0.17 6.729e-01 0.192 6.161e-02 7.076e-02 9.149e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.180e+00 1.178e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.092 Charge balance
|
|
pe = 2.184 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 525
|
|
Density (g/cm3) = 1.01337
|
|
Volume (L) = 1.09368
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.352e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 2.183e-10
|
|
Total CO2 (mol/kg) = 1.180e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 122.59
|
|
Electrical balance (eq) = -2.180e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108709e+02
|
|
Total O = 5.779145e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.352e-04 8.085e-04 -3.078 -3.092 -0.014 0.00
|
|
OH- 7.575e-11 7.320e-11 -10.121 -10.135 -0.015 -3.26
|
|
H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.14
|
|
C(-4) 8.797e-22
|
|
CH4 8.797e-22 8.799e-22 -21.056 -21.056 0.000 32.22
|
|
C(4) 1.180e+00
|
|
CO2 1.179e+00 1.179e+00 0.071 0.071 0.000 26.52
|
|
HCO3- 8.352e-04 8.076e-04 -3.078 -3.093 -0.015 25.57
|
|
CO3-2 8.683e-11 7.591e-11 -10.061 -10.120 -0.058 -2.13
|
|
H(0) 2.765e-14
|
|
H2 1.383e-14 1.383e-14 -13.859 -13.859 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.340 -57.340 0.000 31.65
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 123 atm)
|
|
|
|
CH4(g) -18.18 -21.06 -2.88 CH4
|
|
CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541.
|
|
H2(g) -10.72 -13.86 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192.
|
|
O2(g) -54.24 -57.34 -3.10 O2
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 132.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.20e-02 liters/mole
|
|
P * Vm / RT: 0.35909 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.799e-01
|
|
H2O(g) -0.12 7.671e-01 0.170 7.076e-02 8.056e-02 9.798e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.200e+00 1.198e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.087 Charge balance
|
|
pe = 2.322 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 532
|
|
Density (g/cm3) = 1.01401
|
|
Volume (L) = 1.09466
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.454e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 2.185e-10
|
|
Total CO2 (mol/kg) = 1.200e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 132.19
|
|
Electrical balance (eq) = -2.181e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.108513e+02
|
|
Total O = 5.782185e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.454e-04 8.182e-04 -3.073 -3.087 -0.014 0.00
|
|
OH- 7.540e-11 7.286e-11 -10.123 -10.138 -0.015 -3.23
|
|
H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.13
|
|
C(-4) 7.661e-23
|
|
CH4 7.661e-23 7.662e-23 -22.116 -22.116 0.000 32.22
|
|
C(4) 1.200e+00
|
|
CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 26.61
|
|
HCO3- 8.454e-04 8.173e-04 -3.073 -3.088 -0.015 25.60
|
|
CO3-2 8.775e-11 7.666e-11 -10.057 -10.115 -0.059 -2.06
|
|
H(0) 1.486e-14
|
|
H2 7.428e-15 7.430e-15 -14.129 -14.129 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -56.809 -56.809 0.000 31.63
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 132 atm)
|
|
|
|
CH4(g) -19.25 -22.12 -2.87 CH4
|
|
CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516.
|
|
H2(g) -10.99 -14.13 -3.14 H2
|
|
H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170.
|
|
O2(g) -53.70 -56.81 -3.11 O2
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 144.55 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.73e-02 liters/mole
|
|
P * Vm / RT: 0.36659 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.16 1.437e+02 0.488 1.380e+01 1.478e+01 9.766e-01
|
|
H2O(g) -0.05 8.840e-01 0.148 8.056e-02 9.094e-02 1.038e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.224e+00 1.221e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.081 Charge balance
|
|
pe = 2.246 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 539
|
|
Density (g/cm3) = 1.01478
|
|
Volume (L) = 1.09578
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.577e-04
|
|
Mass of water (kg) = 9.983e-01
|
|
Total alkalinity (eq/kg) = 2.183e-10
|
|
Total CO2 (mol/kg) = 1.224e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 144.55
|
|
Electrical balance (eq) = -2.179e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 61
|
|
Total H = 1.108306e+02
|
|
Total O = 5.785824e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.577e-04 8.299e-04 -3.067 -3.081 -0.014 0.00
|
|
OH- 7.505e-11 7.250e-11 -10.125 -10.140 -0.015 -3.19
|
|
H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.12
|
|
C(-4) 3.463e-22
|
|
CH4 3.463e-22 3.463e-22 -21.461 -21.461 0.000 32.22
|
|
C(4) 1.224e+00
|
|
CO2 1.223e+00 1.223e+00 0.087 0.087 0.000 26.72
|
|
HCO3- 8.577e-04 8.290e-04 -3.067 -3.081 -0.015 25.63
|
|
CO3-2 8.893e-11 7.763e-11 -10.051 -10.110 -0.059 -1.97
|
|
H(0) 2.137e-14
|
|
H2 1.068e-14 1.069e-14 -13.971 -13.971 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -57.135 -57.135 0.000 31.61
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 145 atm)
|
|
|
|
CH4(g) -18.61 -21.46 -2.86 CH4
|
|
CO2(g) 1.74 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488.
|
|
H2(g) -10.83 -13.97 -3.14 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148.
|
|
O2(g) -54.02 -57.14 -3.12 O2
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 160.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.31e-02 liters/mole
|
|
P * Vm / RT: 0.38152 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.20 1.594e+02 0.457 1.478e+01 1.575e+01 9.728e-01
|
|
H2O(g) 0.01 1.030e+00 0.129 9.094e-02 1.018e-01 1.087e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.251e+00 1.249e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.074 Charge balance
|
|
pe = 12.981 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 548
|
|
Density (g/cm3) = 1.01572
|
|
Volume (L) = 1.09707
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.725e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 2.246e-10
|
|
Total CO2 (mol/kg) = 1.251e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 160.38
|
|
Electrical balance (eq) = -2.242e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 49
|
|
Total H = 1.108088e+02
|
|
Total O = 5.790177e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.725e-04 8.440e-04 -3.059 -3.074 -0.014 0.00
|
|
OH- 7.469e-11 7.213e-11 -10.127 -10.142 -0.015 -3.14
|
|
H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.11
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.281 -107.280 0.000 32.22
|
|
C(4) 1.251e+00
|
|
CO2 1.250e+00 1.250e+00 0.097 0.097 0.000 26.86
|
|
HCO3- 8.725e-04 8.431e-04 -3.059 -3.074 -0.015 25.68
|
|
CO3-2 9.046e-11 7.888e-11 -10.044 -10.103 -0.059 -1.86
|
|
H(0) 7.370e-36
|
|
H2 3.685e-36 3.686e-36 -35.434 -35.433 0.000 28.51
|
|
O(0) 1.192e-14
|
|
O2 5.962e-15 5.963e-15 -14.225 -14.225 0.000 31.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 160 atm)
|
|
|
|
CH4(g) -104.44 -107.28 -2.84 CH4
|
|
CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457.
|
|
H2(g) -32.30 -35.43 -3.14 H2
|
|
H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129.
|
|
O2(g) -11.10 -14.22 -3.12 O2
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 180.54 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.94e-02 liters/mole
|
|
P * Vm / RT: 0.40446 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.25 1.793e+02 0.426 1.575e+01 1.672e+01 9.686e-01
|
|
H2O(g) 0.08 1.213e+00 0.111 1.018e-01 1.131e-01 1.125e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.283e+00 1.280e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.065 Charge balance
|
|
pe = 13.017 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 560
|
|
Density (g/cm3) = 1.01686
|
|
Volume (L) = 1.09852
|
|
Activity of water = 0.978
|
|
Ionic strength = 8.903e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 2.243e-10
|
|
Total CO2 (mol/kg) = 1.283e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 180.54
|
|
Electrical balance (eq) = -2.238e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 70
|
|
Total H = 1.107863e+02
|
|
Total O = 5.795340e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.903e-04 8.610e-04 -3.050 -3.065 -0.015 0.00
|
|
OH- 7.435e-11 7.178e-11 -10.129 -10.144 -0.015 -3.07
|
|
H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.09
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -107.502 -107.502 0.000 32.22
|
|
C(4) 1.283e+00
|
|
CO2 1.282e+00 1.282e+00 0.108 0.108 0.000 27.03
|
|
HCO3- 8.903e-04 8.601e-04 -3.050 -3.065 -0.015 25.74
|
|
CO3-2 9.243e-11 8.050e-11 -10.034 -10.094 -0.060 -1.71
|
|
H(0) 6.356e-36
|
|
H2 3.178e-36 3.179e-36 -35.498 -35.498 0.000 28.51
|
|
O(0) 1.539e-14
|
|
O2 7.695e-15 7.697e-15 -14.114 -14.114 0.000 31.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 181 atm)
|
|
|
|
CH4(g) -104.68 -107.50 -2.82 CH4
|
|
CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426.
|
|
H2(g) -32.36 -35.50 -3.14 H2
|
|
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111.
|
|
O2(g) -10.98 -14.11 -3.14 O2
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 205.97 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.62e-02 liters/mole
|
|
P * Vm / RT: 0.43616 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.31 2.045e+02 0.395 1.672e+01 1.768e+01 9.640e-01
|
|
H2O(g) 0.16 1.441e+00 0.095 1.131e-01 1.246e-01 1.149e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.319e+00 1.316e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.055 Charge balance
|
|
pe = 12.900 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 573
|
|
Density (g/cm3) = 1.01821
|
|
Volume (L) = 1.10015
|
|
Activity of water = 0.978
|
|
Ionic strength = 9.117e-04
|
|
Mass of water (kg) = 9.977e-01
|
|
Total alkalinity (eq/kg) = 2.241e-10
|
|
Total CO2 (mol/kg) = 1.319e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 205.97
|
|
Electrical balance (eq) = -2.236e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 79
|
|
Total H = 1.107633e+02
|
|
Total O = 5.801399e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.117e-04 8.815e-04 -3.040 -3.055 -0.015 0.00
|
|
OH- 7.404e-11 7.145e-11 -10.131 -10.146 -0.015 -2.99
|
|
H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -106.485 -106.485 0.000 32.22
|
|
C(4) 1.319e+00
|
|
CO2 1.318e+00 1.319e+00 0.120 0.120 0.000 27.25
|
|
HCO3- 9.117e-04 8.805e-04 -3.040 -3.055 -0.015 25.81
|
|
CO3-2 9.494e-11 8.258e-11 -10.023 -10.083 -0.061 -1.53
|
|
H(0) 1.113e-35
|
|
H2 5.565e-36 5.566e-36 -35.255 -35.254 0.000 28.49
|
|
O(0) 4.770e-15
|
|
O2 2.385e-15 2.385e-15 -14.623 -14.622 0.000 31.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 206 atm)
|
|
|
|
CH4(g) -103.68 -106.49 -2.80 CH4
|
|
CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395.
|
|
H2(g) -32.12 -35.25 -3.14 H2
|
|
H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095.
|
|
O2(g) -11.47 -14.62 -3.15 O2
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 237.81 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.33e-02 liters/mole
|
|
P * Vm / RT: 0.47756 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.37 2.361e+02 0.365 1.768e+01 1.864e+01 9.591e-01
|
|
H2O(g) 0.24 1.724e+00 0.081 1.246e-01 1.361e-01 1.157e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.360e+00 1.357e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.043 Charge balance
|
|
pe = 12.957 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 589
|
|
Density (g/cm3) = 1.01982
|
|
Volume (L) = 1.10194
|
|
Activity of water = 0.977
|
|
Ionic strength = 9.375e-04
|
|
Mass of water (kg) = 9.975e-01
|
|
Total alkalinity (eq/kg) = 2.240e-10
|
|
Total CO2 (mol/kg) = 1.360e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 237.81
|
|
Electrical balance (eq) = -2.234e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 90
|
|
Total H = 1.107402e+02
|
|
Total O = 5.808417e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.375e-04 9.060e-04 -3.028 -3.043 -0.015 0.00
|
|
OH- 7.377e-11 7.117e-11 -10.132 -10.148 -0.016 -2.89
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -106.852 -106.852 0.000 32.22
|
|
C(4) 1.360e+00
|
|
CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 27.52
|
|
HCO3- 9.375e-04 9.050e-04 -3.028 -3.043 -0.015 25.90
|
|
CO3-2 9.815e-11 8.524e-11 -10.008 -10.069 -0.061 -1.31
|
|
H(0) 8.739e-36
|
|
H2 4.369e-36 4.370e-36 -35.360 -35.359 0.000 28.48
|
|
O(0) 7.257e-15
|
|
O2 3.628e-15 3.629e-15 -14.440 -14.440 0.000 31.42
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 238 atm)
|
|
|
|
CH4(g) -104.08 -106.85 -2.77 CH4
|
|
CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365.
|
|
H2(g) -32.22 -35.36 -3.14 H2
|
|
H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081.
|
|
O2(g) -11.27 -14.44 -3.17 O2
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 277.42 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.06e-02 liters/mole
|
|
P * Vm / RT: 0.52985 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.753e+02 0.338 1.864e+01 1.960e+01 9.542e-01
|
|
H2O(g) 0.32 2.074e+00 0.069 1.361e-01 1.476e-01 1.146e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.407e+00 1.403e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.029 Charge balance
|
|
pe = 14.494 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 608
|
|
Density (g/cm3) = 1.02170
|
|
Volume (L) = 1.10387
|
|
Activity of water = 0.976
|
|
Ionic strength = 9.683e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 2.240e-10
|
|
Total CO2 (mol/kg) = 1.407e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 277.42
|
|
Electrical balance (eq) = -2.234e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.107173e+02
|
|
Total O = 5.816425e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.683e-04 9.355e-04 -3.014 -3.029 -0.015 0.00
|
|
OH- 7.358e-11 7.095e-11 -10.133 -10.149 -0.016 -2.76
|
|
H2O 5.551e+01 9.761e-01 1.744 -0.011 0.000 18.02
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.044 -119.044 0.000 32.22
|
|
C(4) 1.407e+00
|
|
CO2 1.406e+00 1.406e+00 0.148 0.148 0.000 27.84
|
|
HCO3- 9.683e-04 9.343e-04 -3.014 -3.029 -0.016 26.01
|
|
CO3-2 1.022e-10 8.862e-11 -9.990 -10.052 -0.062 -1.05
|
|
H(0) 7.539e-39
|
|
H2 3.770e-39 3.771e-39 -38.424 -38.424 0.000 28.47
|
|
O(0) 9.007e-09
|
|
O2 4.503e-09 4.504e-09 -8.346 -8.346 0.000 31.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 277 atm)
|
|
|
|
CH4(g) -116.31 -119.04 -2.74 CH4
|
|
CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338.
|
|
H2(g) -35.29 -38.42 -3.14 H2
|
|
H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069.
|
|
O2(g) -5.15 -8.35 -3.19 O2
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 326.43 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.83e-02 liters/mole
|
|
P * Vm / RT: 0.59453 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.51 3.239e+02 0.315 1.960e+01 2.055e+01 9.496e-01
|
|
H2O(g) 0.40 2.502e+00 0.059 1.476e-01 1.587e-01 1.113e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.457e+00 1.453e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.013 Charge balance
|
|
pe = 14.509 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 631
|
|
Density (g/cm3) = 1.02390
|
|
Volume (L) = 1.10589
|
|
Activity of water = 0.975
|
|
Ionic strength = 1.005e-03
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 2.237e-10
|
|
Total CO2 (mol/kg) = 1.457e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 326.43
|
|
Electrical balance (eq) = -2.230e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 17
|
|
Total H = 1.106950e+02
|
|
Total O = 5.825401e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.005e-03 9.708e-04 -2.998 -3.013 -0.015 0.00
|
|
OH- 7.349e-11 7.082e-11 -10.134 -10.150 -0.016 -2.62
|
|
H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 17.98
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.052 -119.052 0.000 32.22
|
|
C(4) 1.457e+00
|
|
CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 28.23
|
|
HCO3- 1.005e-03 9.696e-04 -2.998 -3.013 -0.016 26.14
|
|
CO3-2 1.075e-10 9.294e-11 -9.969 -10.032 -0.063 -0.72
|
|
H(0) 7.179e-39
|
|
H2 3.590e-39 3.591e-39 -38.445 -38.445 0.000 28.45
|
|
O(0) 9.008e-09
|
|
O2 4.504e-09 4.505e-09 -8.346 -8.346 0.000 31.25
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 326 atm)
|
|
|
|
CH4(g) -116.36 -119.05 -2.70 CH4
|
|
CO2(g) 1.76 0.16 -1.60 CO2 Pressure 323.9 atm, phi 0.315.
|
|
H2(g) -35.31 -38.44 -3.14 H2
|
|
H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059.
|
|
O2(g) -5.12 -8.35 -3.22 O2
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 386.88 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.62e-02 liters/mole
|
|
P * Vm / RT: 0.67352 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.58 3.839e+02 0.296 2.055e+01 2.149e+01 9.455e-01
|
|
H2O(g) 0.48 3.023e+00 0.051 1.587e-01 1.693e-01 1.055e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.512e+00 1.508e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.994 Charge balance
|
|
pe = 14.526 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 659
|
|
Density (g/cm3) = 1.02643
|
|
Volume (L) = 1.10792
|
|
Activity of water = 0.974
|
|
Ionic strength = 1.050e-03
|
|
Mass of water (kg) = 9.969e-01
|
|
Total alkalinity (eq/kg) = 2.234e-10
|
|
Total CO2 (mol/kg) = 1.512e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 386.88
|
|
Electrical balance (eq) = -2.227e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 19
|
|
Total H = 1.106739e+02
|
|
Total O = 5.835241e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.050e-03 1.013e-03 -2.979 -2.994 -0.015 0.00
|
|
OH- 7.353e-11 7.082e-11 -10.134 -10.150 -0.016 -2.44
|
|
H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.94
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.064 -119.064 0.000 32.22
|
|
C(4) 1.512e+00
|
|
CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 28.69
|
|
HCO3- 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 26.30
|
|
CO3-2 1.142e-10 9.848e-11 -9.942 -10.007 -0.064 -0.34
|
|
H(0) 6.761e-39
|
|
H2 3.380e-39 3.381e-39 -38.471 -38.471 0.000 28.42
|
|
O(0) 9.010e-09
|
|
O2 4.505e-09 4.506e-09 -8.346 -8.346 0.000 31.14
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 387 atm)
|
|
|
|
CH4(g) -116.42 -119.06 -2.65 CH4
|
|
CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296.
|
|
H2(g) -35.33 -38.47 -3.14 H2
|
|
H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051.
|
|
O2(g) -5.09 -8.35 -3.26 O2
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 461.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.42e-02 liters/mole
|
|
P * Vm / RT: 0.76939 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.577e+02 0.282 2.149e+01 2.244e+01 9.428e-01
|
|
H2O(g) 0.56 3.651e+00 0.044 1.693e-01 1.789e-01 9.688e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.570e+00 1.565e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.973 Charge balance
|
|
pe = 14.547 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 693
|
|
Density (g/cm3) = 1.02933
|
|
Volume (L) = 1.10979
|
|
Activity of water = 0.973
|
|
Ionic strength = 1.104e-03
|
|
Mass of water (kg) = 9.968e-01
|
|
Total alkalinity (eq/kg) = 2.231e-10
|
|
Total CO2 (mol/kg) = 1.570e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 461.38
|
|
Electrical balance (eq) = -2.224e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.106545e+02
|
|
Total O = 5.845704e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.104e-03 1.065e-03 -2.957 -2.973 -0.016 0.00
|
|
OH- 7.376e-11 7.097e-11 -10.132 -10.149 -0.017 -2.23
|
|
H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 17.89
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.080 -119.080 0.000 32.22
|
|
C(4) 1.570e+00
|
|
CO2 1.569e+00 1.569e+00 0.196 0.196 0.000 29.24
|
|
HCO3- 1.104e-03 1.063e-03 -2.957 -2.973 -0.016 26.48
|
|
CO3-2 1.228e-10 1.056e-10 -9.911 -9.976 -0.065 0.12
|
|
H(0) 6.281e-39
|
|
H2 3.140e-39 3.141e-39 -38.503 -38.503 0.000 28.40
|
|
O(0) 9.012e-09
|
|
O2 4.506e-09 4.507e-09 -8.346 -8.346 0.000 31.01
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 461 atm)
|
|
|
|
CH4(g) -116.50 -119.08 -2.58 CH4
|
|
CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282.
|
|
H2(g) -35.37 -38.50 -3.14 H2
|
|
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044.
|
|
O2(g) -5.05 -8.35 -3.30 O2
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 553.39 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.24e-02 liters/mole
|
|
P * Vm / RT: 0.88558 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.74 5.490e+02 0.274 2.244e+01 2.338e+01 9.426e-01
|
|
H2O(g) 0.64 4.402e+00 0.039 1.789e-01 1.875e-01 8.515e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.628e+00 1.622e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.948 Charge balance
|
|
pe = 14.570 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 734
|
|
Density (g/cm3) = 1.03265
|
|
Volume (L) = 1.11125
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.170e-03
|
|
Mass of water (kg) = 9.966e-01
|
|
Total alkalinity (eq/kg) = 2.225e-10
|
|
Total CO2 (mol/kg) = 1.628e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 553.39
|
|
Electrical balance (eq) = -2.217e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.106375e+02
|
|
Total O = 5.856342e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.170e-03 1.127e-03 -2.932 -2.948 -0.016 0.00
|
|
OH- 7.420e-11 7.134e-11 -10.130 -10.147 -0.017 -1.98
|
|
H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.82
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.102 -119.102 0.000 32.22
|
|
C(4) 1.628e+00
|
|
CO2 1.627e+00 1.627e+00 0.211 0.211 0.000 29.87
|
|
HCO3- 1.170e-03 1.126e-03 -2.932 -2.949 -0.017 26.70
|
|
CO3-2 1.341e-10 1.150e-10 -9.872 -9.939 -0.067 0.66
|
|
H(0) 5.737e-39
|
|
H2 2.869e-39 2.869e-39 -38.542 -38.542 0.000 28.36
|
|
O(0) 9.013e-09
|
|
O2 4.507e-09 4.508e-09 -8.346 -8.346 0.000 30.86
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 553 atm)
|
|
|
|
CH4(g) -116.59 -119.10 -2.51 CH4
|
|
CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274.
|
|
H2(g) -35.41 -38.54 -3.14 H2
|
|
H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039.
|
|
O2(g) -4.99 -8.35 -3.35 O2
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 667.73 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.08e-02 liters/mole
|
|
P * Vm / RT: 1.02701 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.82 6.624e+02 0.272 2.338e+01 2.432e+01 9.463e-01
|
|
H2O(g) 0.72 5.295e+00 0.035 1.875e-01 1.944e-01 6.976e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.682e+00 1.676e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.919 Charge balance
|
|
pe = 14.597 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 784
|
|
Density (g/cm3) = 1.03642
|
|
Volume (L) = 1.11190
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.251e-03
|
|
Mass of water (kg) = 9.965e-01
|
|
Total alkalinity (eq/kg) = 2.221e-10
|
|
Total CO2 (mol/kg) = 1.682e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 667.73
|
|
Electrical balance (eq) = -2.213e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.106236e+02
|
|
Total O = 5.866377e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.251e-03 1.204e-03 -2.903 -2.919 -0.017 0.00
|
|
OH- 7.494e-11 7.198e-11 -10.125 -10.143 -0.018 -1.68
|
|
H2O 5.551e+01 9.714e-01 1.744 -0.013 0.000 17.74
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.132 -119.131 0.000 32.22
|
|
C(4) 1.682e+00
|
|
CO2 1.681e+00 1.681e+00 0.225 0.226 0.000 30.61
|
|
HCO3- 1.251e-03 1.202e-03 -2.903 -2.920 -0.017 26.97
|
|
CO3-2 1.493e-10 1.274e-10 -9.826 -9.895 -0.069 1.30
|
|
H(0) 5.130e-39
|
|
H2 2.565e-39 2.566e-39 -38.591 -38.591 0.000 28.33
|
|
O(0) 9.014e-09
|
|
O2 4.507e-09 4.508e-09 -8.346 -8.346 0.000 30.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 668 atm)
|
|
|
|
CH4(g) -116.71 -119.13 -2.42 CH4
|
|
CO2(g) 1.74 0.23 -1.52 CO2 Pressure 662.4 atm, phi 0.272.
|
|
H2(g) -35.45 -38.59 -3.14 H2
|
|
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035.
|
|
O2(g) -4.93 -8.35 -3.42 O2
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 2.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 811.50 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.92e-02 liters/mole
|
|
P * Vm / RT: 1.20102 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.91 8.051e+02 0.278 2.432e+01 2.528e+01 9.569e-01
|
|
H2O(g) 0.80 6.351e+00 0.032 1.944e-01 1.994e-01 4.991e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.725e+00 1.719e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.886 Charge balance
|
|
pe = 14.627 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 50 oC) = 848
|
|
Density (g/cm3) = 1.04075
|
|
Volume (L) = 1.11105
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.353e-03
|
|
Mass of water (kg) = 9.964e-01
|
|
Total alkalinity (eq/kg) = 2.217e-10
|
|
Total CO2 (mol/kg) = 1.725e+00
|
|
Temperature (deg C) = 50.00
|
|
Pressure (atm) = 811.50
|
|
Electrical balance (eq) = -2.209e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.106136e+02
|
|
Total O = 5.874502e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.353e-03 1.301e-03 -2.869 -2.886 -0.017 0.00
|
|
OH- 7.608e-11 7.297e-11 -10.119 -10.137 -0.018 -1.34
|
|
H2O 5.551e+01 9.706e-01 1.744 -0.013 0.000 17.65
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -119.172 -119.171 0.000 32.22
|
|
C(4) 1.725e+00
|
|
CO2 1.724e+00 1.725e+00 0.237 0.237 0.000 31.47
|
|
HCO3- 1.353e-03 1.299e-03 -2.869 -2.886 -0.018 27.27
|
|
CO3-2 1.701e-10 1.445e-10 -9.769 -9.840 -0.071 2.04
|
|
H(0) 4.460e-39
|
|
H2 2.230e-39 2.231e-39 -38.652 -38.652 0.000 28.29
|
|
O(0) 9.015e-09
|
|
O2 4.508e-09 4.509e-09 -8.346 -8.346 0.000 30.48
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(323 K, 811 atm)
|
|
|
|
CH4(g) -116.86 -119.17 -2.31 CH4
|
|
CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278.
|
|
H2(g) -35.52 -38.65 -3.14 H2
|
|
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032.
|
|
O2(g) -4.85 -8.35 -3.50 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 3.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 3
|
|
75
|
|
USER_GRAPH 2
|
|
-headings 75.oC
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 0.38 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.51e+01 liters/mole
|
|
P * Vm / RT: 0.99605 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.344 Charge balance
|
|
pe = -0.699 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 0
|
|
Density (g/cm3) = 0.97481
|
|
Volume (L) = 1.02560
|
|
Activity of water = 1.000
|
|
Ionic strength = 4.532e-07
|
|
Mass of water (kg) = 9.998e-01
|
|
Total alkalinity (eq/kg) = 2.209e-10
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 0.38
|
|
Electrical balance (eq) = -2.208e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
|
|
Iterations = 18
|
|
Total H = 1.109858e+02
|
|
Total O = 5.549289e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 4.533e-07 4.529e-07 -6.344 -6.344 -0.000 -4.48
|
|
H+ 4.531e-07 4.527e-07 -6.344 -6.344 -0.000 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48
|
|
H(0) 4.726e-15
|
|
H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.58
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -49.308 -49.308 0.000 32.99
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 0 atm)
|
|
|
|
H2(g) -11.49 -14.63 -3.13 H2
|
|
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996.
|
|
O2(g) -46.21 -49.31 -3.10 O2
|
|
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 20.22 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.31e+00 liters/mole
|
|
P * Vm / RT: 0.92873 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.30 1.978e+01 0.933 0.000e+00 7.456e-01 7.456e-01
|
|
H2O(g) -0.36 4.352e-01 0.875 1.332e-02 1.640e-02 3.078e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.544e-01 2.544e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.457 Charge balance
|
|
pe = 2.151 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 327
|
|
Density (g/cm3) = 0.98108
|
|
Volume (L) = 1.04310
|
|
Activity of water = 0.996
|
|
Ionic strength = 3.574e-04
|
|
Mass of water (kg) = 9.997e-01
|
|
Total alkalinity (eq/kg) = 2.203e-10
|
|
Total CO2 (mol/kg) = 2.544e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 20.22
|
|
Electrical balance (eq) = -2.203e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.109796e+02
|
|
Total O = 5.599852e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 3.574e-04 3.492e-04 -3.447 -3.457 -0.010 0.00
|
|
OH- 6.080e-10 5.936e-10 -9.216 -9.227 -0.010 -4.37
|
|
H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.46
|
|
C(-4) 5.394e-28
|
|
CH4 5.394e-28 5.395e-28 -27.268 -27.268 0.000 32.22
|
|
C(4) 2.544e-01
|
|
CO2 2.541e-01 2.541e-01 -0.595 -0.595 0.000 22.79
|
|
HCO3- 3.574e-04 3.490e-04 -3.447 -3.457 -0.010 24.57
|
|
CO3-2 8.398e-11 7.637e-11 -10.076 -10.117 -0.041 -4.25
|
|
H(0) 5.522e-15
|
|
H2 2.761e-15 2.761e-15 -14.559 -14.559 0.000 28.57
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -49.463 -49.463 0.000 32.93
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 20 atm)
|
|
|
|
CH4(g) -24.23 -27.27 -3.04 CH4
|
|
CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933.
|
|
H2(g) -11.43 -14.56 -3.13 H2
|
|
H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875.
|
|
O2(g) -46.35 -49.46 -3.11 O2
|
|
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 38.63 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.38e-01 liters/mole
|
|
P * Vm / RT: 0.86269 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.58 3.813e+01 0.875 7.456e-01 1.547e+00 8.016e-01
|
|
H2O(g) -0.30 4.989e-01 0.770 1.640e-02 2.024e-02 3.840e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 4.529e-01 4.528e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.330 Charge balance
|
|
pe = 1.999 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 438
|
|
Density (g/cm3) = 0.98595
|
|
Volume (L) = 1.05660
|
|
Activity of water = 0.992
|
|
Ionic strength = 4.805e-04
|
|
Mass of water (kg) = 9.996e-01
|
|
Total alkalinity (eq/kg) = 2.201e-10
|
|
Total CO2 (mol/kg) = 4.529e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 38.63
|
|
Electrical balance (eq) = -2.200e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.109719e+02
|
|
Total O = 5.639151e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.805e-04 4.678e-04 -3.318 -3.330 -0.012 0.00
|
|
OH- 4.607e-10 4.481e-10 -9.337 -9.349 -0.012 -4.29
|
|
H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45
|
|
C(-4) 1.593e-25
|
|
CH4 1.593e-25 1.594e-25 -24.798 -24.798 0.000 32.22
|
|
C(4) 4.529e-01
|
|
CO2 4.525e-01 4.525e-01 -0.344 -0.344 0.000 23.05
|
|
HCO3- 4.805e-04 4.675e-04 -3.318 -3.330 -0.012 24.65
|
|
CO3-2 8.677e-11 7.778e-11 -10.062 -10.109 -0.047 -4.07
|
|
H(0) 1.957e-14
|
|
H2 9.783e-15 9.784e-15 -14.010 -14.009 0.000 28.56
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -50.579 -50.579 0.000 32.88
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 39 atm)
|
|
|
|
CH4(g) -21.78 -24.80 -3.02 CH4
|
|
CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875.
|
|
H2(g) -10.88 -14.01 -3.13 H2
|
|
H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770.
|
|
O2(g) -47.46 -50.58 -3.12 O2
|
|
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 55.37 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.13e-01 liters/mole
|
|
P * Vm / RT: 0.80076 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.74 5.480e+01 0.825 1.547e+00 2.395e+00 8.481e-01
|
|
H2O(g) -0.24 5.705e-01 0.679 2.024e-02 2.494e-02 4.695e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 6.049e-01 6.047e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.265 Charge balance
|
|
pe = 1.898 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 509
|
|
Density (g/cm3) = 0.98968
|
|
Volume (L) = 1.06680
|
|
Activity of water = 0.990
|
|
Ionic strength = 5.585e-04
|
|
Mass of water (kg) = 9.995e-01
|
|
Total alkalinity (eq/kg) = 2.200e-10
|
|
Total CO2 (mol/kg) = 6.049e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 55.37
|
|
Electrical balance (eq) = -2.198e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.109626e+02
|
|
Total O = 5.669061e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.585e-04 5.428e-04 -3.253 -3.265 -0.012 0.00
|
|
OH- 4.021e-10 3.903e-10 -9.396 -9.409 -0.013 -4.23
|
|
H2O 5.551e+01 9.897e-01 1.744 -0.004 0.000 18.43
|
|
C(-4) 4.407e-24
|
|
CH4 4.407e-24 4.408e-24 -23.356 -23.356 0.000 32.22
|
|
C(4) 6.049e-01
|
|
CO2 6.044e-01 6.045e-01 -0.219 -0.219 0.000 23.28
|
|
HCO3- 5.585e-04 5.424e-04 -3.253 -3.266 -0.013 24.71
|
|
CO3-2 8.893e-11 7.908e-11 -10.051 -10.102 -0.051 -3.91
|
|
H(0) 4.126e-14
|
|
H2 2.063e-14 2.063e-14 -13.685 -13.685 0.000 28.55
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.243 -51.243 0.000 32.83
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 55 atm)
|
|
|
|
CH4(g) -20.35 -23.36 -3.01 CH4
|
|
CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825.
|
|
H2(g) -10.55 -13.69 -3.13 H2
|
|
H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679.
|
|
O2(g) -48.11 -51.24 -3.13 O2
|
|
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 70.36 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.02e-01 liters/mole
|
|
P * Vm / RT: 0.74391 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.84 6.971e+01 0.782 2.395e+00 3.280e+00 8.849e-01
|
|
H2O(g) -0.19 6.498e-01 0.600 2.494e-02 3.057e-02 5.638e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.202e-01 7.198e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.226 Charge balance
|
|
pe = 1.907 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 558
|
|
Density (g/cm3) = 0.99253
|
|
Volume (L) = 1.07443
|
|
Activity of water = 0.988
|
|
Ionic strength = 6.124e-04
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 2.198e-10
|
|
Total CO2 (mol/kg) = 7.202e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 70.36
|
|
Electrical balance (eq) = -2.196e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.109513e+02
|
|
Total O = 5.691516e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.124e-04 5.944e-04 -3.213 -3.226 -0.013 0.00
|
|
OH- 3.712e-10 3.599e-10 -9.430 -9.444 -0.014 -4.16
|
|
H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.42
|
|
C(-4) 9.003e-24
|
|
CH4 9.003e-24 9.004e-24 -23.046 -23.046 0.000 32.22
|
|
C(4) 7.202e-01
|
|
CO2 7.196e-01 7.197e-01 -0.143 -0.143 0.000 23.48
|
|
HCO3- 6.124e-04 5.939e-04 -3.213 -3.226 -0.013 24.76
|
|
CO3-2 9.072e-11 8.025e-11 -10.042 -10.096 -0.053 -3.78
|
|
H(0) 4.675e-14
|
|
H2 2.338e-14 2.338e-14 -13.631 -13.631 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.366 -51.365 0.000 32.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 70 atm)
|
|
|
|
CH4(g) -20.05 -23.05 -2.99 CH4
|
|
CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782.
|
|
H2(g) -10.50 -13.63 -3.13 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600.
|
|
O2(g) -48.23 -51.37 -3.14 O2
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 83.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.36e-01 liters/mole
|
|
P * Vm / RT: 0.69269 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.92 8.298e+01 0.745 3.280e+00 4.193e+00 9.128e-01
|
|
H2O(g) -0.13 7.367e-01 0.533 3.057e-02 3.723e-02 6.652e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.075e-01 8.069e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.200 Charge balance
|
|
pe = 1.879 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 593
|
|
Density (g/cm3) = 0.99472
|
|
Volume (L) = 1.08010
|
|
Activity of water = 0.986
|
|
Ionic strength = 6.513e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 2.183e-10
|
|
Total CO2 (mol/kg) = 8.075e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 83.71
|
|
Electrical balance (eq) = -2.182e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.109380e+02
|
|
Total O = 5.708286e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.513e-04 6.317e-04 -3.186 -3.200 -0.013 0.00
|
|
OH- 3.528e-10 3.417e-10 -9.452 -9.466 -0.014 -4.11
|
|
H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41
|
|
C(-4) 2.720e-23
|
|
CH4 2.720e-23 2.721e-23 -22.565 -22.565 0.000 32.22
|
|
C(4) 8.075e-01
|
|
CO2 8.068e-01 8.070e-01 -0.093 -0.093 0.000 23.66
|
|
HCO3- 6.513e-04 6.311e-04 -3.186 -3.200 -0.014 24.81
|
|
CO3-2 9.224e-11 8.131e-11 -10.035 -10.090 -0.055 -3.66
|
|
H(0) 5.937e-14
|
|
H2 2.969e-14 2.969e-14 -13.527 -13.527 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.585 -51.585 0.000 32.75
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 84 atm)
|
|
|
|
CH4(g) -19.58 -22.57 -2.98 CH4
|
|
CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745.
|
|
H2(g) -10.39 -13.53 -3.13 H2
|
|
H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533.
|
|
O2(g) -48.44 -51.59 -3.14 O2
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 95.64 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.93e-01 liters/mole
|
|
P * Vm / RT: 0.64738 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.481e+01 0.714 4.193e+00 5.126e+00 9.333e-01
|
|
H2O(g) -0.08 8.313e-01 0.476 3.723e-02 4.495e-02 7.722e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.744e-01 8.737e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.181 Charge balance
|
|
pe = 1.951 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 619
|
|
Density (g/cm3) = 0.99642
|
|
Volume (L) = 1.08434
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.804e-04
|
|
Mass of water (kg) = 9.992e-01
|
|
Total alkalinity (eq/kg) = 2.184e-10
|
|
Total CO2 (mol/kg) = 8.744e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 95.64
|
|
Electrical balance (eq) = -2.183e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.109225e+02
|
|
Total O = 5.720860e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.804e-04 6.594e-04 -3.167 -3.181 -0.014 0.00
|
|
OH- 3.409e-10 3.299e-10 -9.467 -9.482 -0.014 -4.06
|
|
H2O 5.551e+01 9.851e-01 1.744 -0.007 0.000 18.40
|
|
C(-4) 1.085e-23
|
|
CH4 1.085e-23 1.085e-23 -22.965 -22.964 0.000 32.22
|
|
C(4) 8.744e-01
|
|
CO2 8.737e-01 8.738e-01 -0.059 -0.059 0.000 23.82
|
|
HCO3- 6.804e-04 6.588e-04 -3.167 -3.181 -0.014 24.85
|
|
CO3-2 9.356e-11 8.226e-11 -10.029 -10.085 -0.056 -3.55
|
|
H(0) 4.589e-14
|
|
H2 2.294e-14 2.295e-14 -13.639 -13.639 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.372 -51.372 0.000 32.72
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 96 atm)
|
|
|
|
CH4(g) -19.99 -22.96 -2.97 CH4
|
|
CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714.
|
|
H2(g) -10.51 -13.64 -3.13 H2
|
|
H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476.
|
|
O2(g) -48.22 -51.37 -3.15 O2
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 106.45 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.63e-01 liters/mole
|
|
P * Vm / RT: 0.60806 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.02 1.055e+02 0.686 5.126e+00 6.074e+00 9.478e-01
|
|
H2O(g) -0.03 9.343e-01 0.426 4.495e-02 5.378e-02 8.833e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.268e-01 9.259e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.167 Charge balance
|
|
pe = 1.967 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 639
|
|
Density (g/cm3) = 0.99779
|
|
Volume (L) = 1.08756
|
|
Activity of water = 0.984
|
|
Ionic strength = 7.029e-04
|
|
Mass of water (kg) = 9.990e-01
|
|
Total alkalinity (eq/kg) = 2.183e-10
|
|
Total CO2 (mol/kg) = 9.268e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 106.45
|
|
Electrical balance (eq) = -2.181e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.109049e+02
|
|
Total O = 5.730418e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.029e-04 6.810e-04 -3.153 -3.167 -0.014 0.00
|
|
OH- 3.328e-10 3.219e-10 -9.478 -9.492 -0.014 -4.02
|
|
H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.39
|
|
C(-4) 1.086e-23
|
|
CH4 1.086e-23 1.086e-23 -22.964 -22.964 0.000 32.22
|
|
C(4) 9.268e-01
|
|
CO2 9.261e-01 9.262e-01 -0.033 -0.033 0.000 23.97
|
|
HCO3- 7.029e-04 6.803e-04 -3.153 -3.167 -0.014 24.89
|
|
CO3-2 9.473e-11 8.313e-11 -10.023 -10.080 -0.057 -3.46
|
|
H(0) 4.492e-14
|
|
H2 2.246e-14 2.246e-14 -13.649 -13.649 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.363 -51.363 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 106 atm)
|
|
|
|
CH4(g) -20.00 -22.96 -2.96 CH4
|
|
CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686.
|
|
H2(g) -10.52 -13.65 -3.13 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426.
|
|
O2(g) -48.21 -51.36 -3.16 O2
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 116.50 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.41e-01 liters/mole
|
|
P * Vm / RT: 0.57471 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.06 1.155e+02 0.662 6.074e+00 7.032e+00 9.578e-01
|
|
H2O(g) 0.02 1.047e+00 0.382 5.378e-02 6.375e-02 9.970e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.692e-01 9.681e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.156 Charge balance
|
|
pe = 1.936 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 656
|
|
Density (g/cm3) = 0.99892
|
|
Volume (L) = 1.09008
|
|
Activity of water = 0.984
|
|
Ionic strength = 7.212e-04
|
|
Mass of water (kg) = 9.988e-01
|
|
Total alkalinity (eq/kg) = 2.183e-10
|
|
Total CO2 (mol/kg) = 9.692e-01
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 116.50
|
|
Electrical balance (eq) = -2.181e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.108849e+02
|
|
Total O = 5.737868e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.212e-04 6.984e-04 -3.142 -3.156 -0.014 0.00
|
|
OH- 3.268e-10 3.160e-10 -9.486 -9.500 -0.015 -3.98
|
|
H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.38
|
|
C(-4) 2.431e-23
|
|
CH4 2.431e-23 2.432e-23 -22.614 -22.614 0.000 32.22
|
|
C(4) 9.692e-01
|
|
CO2 9.685e-01 9.687e-01 -0.014 -0.014 0.000 24.10
|
|
HCO3- 7.212e-04 6.977e-04 -3.142 -3.156 -0.014 24.92
|
|
CO3-2 9.581e-11 8.394e-11 -10.019 -10.076 -0.057 -3.37
|
|
H(0) 5.397e-14
|
|
H2 2.699e-14 2.699e-14 -13.569 -13.569 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.531 -51.531 0.000 32.67
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 117 atm)
|
|
|
|
CH4(g) -19.66 -22.61 -2.95 CH4
|
|
CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662.
|
|
H2(g) -10.44 -13.57 -3.13 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382.
|
|
O2(g) -48.37 -51.53 -3.16 O2
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 126.18 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.24e-01 liters/mole
|
|
P * Vm / RT: 0.54724 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.10 1.250e+02 0.639 7.032e+00 7.996e+00 9.643e-01
|
|
H2O(g) 0.07 1.170e+00 0.344 6.375e-02 7.487e-02 1.112e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.005e+00 1.004e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.147 Charge balance
|
|
pe = 1.961 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 670
|
|
Density (g/cm3) = 0.99991
|
|
Volume (L) = 1.09212
|
|
Activity of water = 0.983
|
|
Ionic strength = 7.367e-04
|
|
Mass of water (kg) = 9.986e-01
|
|
Total alkalinity (eq/kg) = 2.181e-10
|
|
Total CO2 (mol/kg) = 1.005e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 126.18
|
|
Electrical balance (eq) = -2.178e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108627e+02
|
|
Total O = 5.743891e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.367e-04 7.133e-04 -3.133 -3.147 -0.014 0.00
|
|
OH- 3.223e-10 3.116e-10 -9.492 -9.506 -0.015 -3.95
|
|
H2O 5.551e+01 9.829e-01 1.744 -0.007 0.000 18.38
|
|
C(-4) 1.848e-23
|
|
CH4 1.848e-23 1.848e-23 -22.733 -22.733 0.000 32.22
|
|
C(4) 1.005e+00
|
|
CO2 1.004e+00 1.005e+00 0.002 0.002 0.000 24.22
|
|
HCO3- 7.367e-04 7.126e-04 -3.133 -3.147 -0.014 24.96
|
|
CO3-2 9.683e-11 8.473e-11 -10.014 -10.072 -0.058 -3.29
|
|
H(0) 4.962e-14
|
|
H2 2.481e-14 2.481e-14 -13.605 -13.605 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.466 -51.466 0.000 32.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 126 atm)
|
|
|
|
CH4(g) -19.79 -22.73 -2.94 CH4
|
|
CO2(g) 1.82 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639.
|
|
H2(g) -10.47 -13.61 -3.13 H2
|
|
H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344.
|
|
O2(g) -48.30 -51.47 -3.17 O2
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 135.92 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.10e-01 liters/mole
|
|
P * Vm / RT: 0.52559 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.13 1.346e+02 0.618 7.996e+00 8.965e+00 9.683e-01
|
|
H2O(g) 0.12 1.308e+00 0.309 7.487e-02 8.712e-02 1.226e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.037e+00 1.035e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.139 Charge balance
|
|
pe = 2.013 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 683
|
|
Density (g/cm3) = 1.00081
|
|
Volume (L) = 1.09386
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.508e-04
|
|
Mass of water (kg) = 9.984e-01
|
|
Total alkalinity (eq/kg) = 2.180e-10
|
|
Total CO2 (mol/kg) = 1.037e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 135.92
|
|
Electrical balance (eq) = -2.177e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.108382e+02
|
|
Total O = 5.749000e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.508e-04 7.267e-04 -3.125 -3.139 -0.014 0.00
|
|
OH- 3.186e-10 3.079e-10 -9.497 -9.512 -0.015 -3.91
|
|
H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37
|
|
C(-4) 8.367e-24
|
|
CH4 8.367e-24 8.369e-24 -23.077 -23.077 0.000 32.22
|
|
C(4) 1.037e+00
|
|
CO2 1.036e+00 1.037e+00 0.016 0.016 0.000 24.35
|
|
HCO3- 7.508e-04 7.259e-04 -3.125 -3.139 -0.015 24.99
|
|
CO3-2 9.785e-11 8.553e-11 -10.009 -10.068 -0.058 -3.20
|
|
H(0) 4.013e-14
|
|
H2 2.007e-14 2.007e-14 -13.698 -13.697 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.290 -51.290 0.000 32.62
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 136 atm)
|
|
|
|
CH4(g) -20.14 -23.08 -2.93 CH4
|
|
CO2(g) 1.83 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618.
|
|
H2(g) -10.56 -13.70 -3.13 H2
|
|
H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309.
|
|
O2(g) -48.12 -51.29 -3.17 O2
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 146.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.96e-02 liters/mole
|
|
P * Vm / RT: 0.50973 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.16 1.447e+02 0.597 8.965e+00 9.935e+00 9.704e-01
|
|
H2O(g) 0.17 1.463e+00 0.278 8.712e-02 1.005e-01 1.337e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.067e+00 1.065e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.131 Charge balance
|
|
pe = 1.978 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 695
|
|
Density (g/cm3) = 1.00168
|
|
Volume (L) = 1.09542
|
|
Activity of water = 0.982
|
|
Ionic strength = 7.641e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 2.191e-10
|
|
Total CO2 (mol/kg) = 1.067e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 146.14
|
|
Electrical balance (eq) = -2.187e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.108114e+02
|
|
Total O = 5.753585e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.641e-04 7.394e-04 -3.117 -3.131 -0.014 0.00
|
|
OH- 3.155e-10 3.048e-10 -9.501 -9.516 -0.015 -3.87
|
|
H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.36
|
|
C(-4) 1.879e-23
|
|
CH4 1.879e-23 1.879e-23 -22.726 -22.726 0.000 32.22
|
|
C(4) 1.067e+00
|
|
CO2 1.066e+00 1.066e+00 0.028 0.028 0.000 24.48
|
|
HCO3- 7.641e-04 7.386e-04 -3.117 -3.132 -0.015 25.03
|
|
CO3-2 9.892e-11 8.637e-11 -10.005 -10.064 -0.059 -3.12
|
|
H(0) 4.846e-14
|
|
H2 2.423e-14 2.423e-14 -13.616 -13.616 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.463 -51.463 0.000 32.59
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 146 atm)
|
|
|
|
CH4(g) -19.80 -22.73 -2.93 CH4
|
|
CO2(g) 1.84 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597.
|
|
H2(g) -10.48 -13.62 -3.13 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278.
|
|
O2(g) -48.28 -51.46 -3.18 O2
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 157.33 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.07e-02 liters/mole
|
|
P * Vm / RT: 0.49969 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.19 1.557e+02 0.576 9.935e+00 1.091e+01 9.710e-01
|
|
H2O(g) 0.22 1.641e+00 0.250 1.005e-01 1.149e-01 1.443e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.096e+00 1.094e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.124 Charge balance
|
|
pe = 1.976 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 707
|
|
Density (g/cm3) = 1.00256
|
|
Volume (L) = 1.09689
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.774e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 2.196e-10
|
|
Total CO2 (mol/kg) = 1.096e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 157.33
|
|
Electrical balance (eq) = -2.191e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.107826e+02
|
|
Total O = 5.757943e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.774e-04 7.521e-04 -3.109 -3.124 -0.014 0.00
|
|
OH- 3.127e-10 3.020e-10 -9.505 -9.520 -0.015 -3.83
|
|
H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.35
|
|
C(-4) 2.264e-23
|
|
CH4 2.264e-23 2.264e-23 -22.645 -22.645 0.000 32.22
|
|
C(4) 1.096e+00
|
|
CO2 1.096e+00 1.096e+00 0.040 0.040 0.000 24.62
|
|
HCO3- 7.774e-04 7.513e-04 -3.109 -3.124 -0.015 25.06
|
|
CO3-2 1.001e-10 8.730e-11 -10.000 -10.059 -0.059 -3.02
|
|
H(0) 5.006e-14
|
|
H2 2.503e-14 2.504e-14 -13.602 -13.601 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.500 -51.500 0.000 32.56
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 157 atm)
|
|
|
|
CH4(g) -19.73 -22.65 -2.92 CH4
|
|
CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576.
|
|
H2(g) -10.47 -13.60 -3.13 H2
|
|
H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250.
|
|
O2(g) -48.31 -51.50 -3.19 O2
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 169.99 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.33e-02 liters/mole
|
|
P * Vm / RT: 0.49556 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.23 1.681e+02 0.555 1.091e+01 1.188e+01 9.704e-01
|
|
H2O(g) 0.27 1.846e+00 0.224 1.149e-01 1.304e-01 1.543e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.126e+00 1.124e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.116 Charge balance
|
|
pe = 2.004 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 719
|
|
Density (g/cm3) = 1.00348
|
|
Volume (L) = 1.09835
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.914e-04
|
|
Mass of water (kg) = 9.976e-01
|
|
Total alkalinity (eq/kg) = 2.194e-10
|
|
Total CO2 (mol/kg) = 1.126e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 169.99
|
|
Electrical balance (eq) = -2.189e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.107517e+02
|
|
Total O = 5.762312e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.914e-04 7.654e-04 -3.102 -3.116 -0.014 0.00
|
|
OH- 3.101e-10 2.995e-10 -9.508 -9.524 -0.015 -3.78
|
|
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.34
|
|
C(-4) 1.570e-23
|
|
CH4 1.570e-23 1.570e-23 -22.804 -22.804 0.000 32.22
|
|
C(4) 1.126e+00
|
|
CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 24.78
|
|
HCO3- 7.914e-04 7.646e-04 -3.102 -3.117 -0.015 25.11
|
|
CO3-2 1.014e-10 8.836e-11 -9.994 -10.054 -0.060 -2.92
|
|
H(0) 4.501e-14
|
|
H2 2.250e-14 2.251e-14 -13.648 -13.648 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.418 -51.418 0.000 32.53
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 170 atm)
|
|
|
|
CH4(g) -19.90 -22.80 -2.91 CH4
|
|
CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555.
|
|
H2(g) -10.51 -13.65 -3.13 H2
|
|
H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224.
|
|
O2(g) -48.23 -51.42 -3.19 O2
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 184.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.70e-02 liters/mole
|
|
P * Vm / RT: 0.49753 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.26 1.826e+02 0.532 1.188e+01 1.285e+01 9.690e-01
|
|
H2O(g) 0.32 2.085e+00 0.200 1.304e-01 1.467e-01 1.633e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.158e+00 1.155e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.108 Charge balance
|
|
pe = 1.943 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 733
|
|
Density (g/cm3) = 1.00448
|
|
Volume (L) = 1.09983
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.064e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 2.190e-10
|
|
Total CO2 (mol/kg) = 1.158e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 184.67
|
|
Electrical balance (eq) = -2.184e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.107191e+02
|
|
Total O = 5.766882e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.064e-04 7.797e-04 -3.093 -3.108 -0.015 0.00
|
|
OH- 3.077e-10 2.970e-10 -9.512 -9.527 -0.015 -3.73
|
|
H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.33
|
|
C(-4) 5.635e-23
|
|
CH4 5.635e-23 5.636e-23 -22.249 -22.249 0.000 32.22
|
|
C(4) 1.158e+00
|
|
CO2 1.157e+00 1.157e+00 0.063 0.063 0.000 24.97
|
|
HCO3- 8.064e-04 7.789e-04 -3.093 -3.109 -0.015 25.15
|
|
CO3-2 1.029e-10 8.960e-11 -9.987 -10.048 -0.060 -2.80
|
|
H(0) 6.094e-14
|
|
H2 3.047e-14 3.047e-14 -13.516 -13.516 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.694 -51.694 0.000 32.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 185 atm)
|
|
|
|
CH4(g) -19.36 -22.25 -2.89 CH4
|
|
CO2(g) 1.86 0.06 -1.80 CO2 Pressure 182.6 atm, phi 0.532.
|
|
H2(g) -10.38 -13.52 -3.13 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200.
|
|
O2(g) -48.49 -51.69 -3.20 O2
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 201.97 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.16e-02 liters/mole
|
|
P * Vm / RT: 0.50585 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.30 1.996e+02 0.510 1.285e+01 1.381e+01 9.668e-01
|
|
H2O(g) 0.37 2.367e+00 0.178 1.467e-01 1.638e-01 1.710e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.191e+00 1.188e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.099 Charge balance
|
|
pe = 1.915 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 748
|
|
Density (g/cm3) = 1.00558
|
|
Volume (L) = 1.10140
|
|
Activity of water = 0.980
|
|
Ionic strength = 8.229e-04
|
|
Mass of water (kg) = 9.970e-01
|
|
Total alkalinity (eq/kg) = 2.154e-10
|
|
Total CO2 (mol/kg) = 1.191e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 201.97
|
|
Electrical balance (eq) = -2.147e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.106849e+02
|
|
Total O = 5.771813e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.229e-04 7.955e-04 -3.085 -3.099 -0.015 0.00
|
|
OH- 3.054e-10 2.947e-10 -9.515 -9.531 -0.015 -3.67
|
|
H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.32
|
|
C(-4) 1.112e-22
|
|
CH4 1.112e-22 1.112e-22 -21.954 -21.954 0.000 32.22
|
|
C(4) 1.191e+00
|
|
CO2 1.191e+00 1.191e+00 0.076 0.076 0.000 25.18
|
|
HCO3- 8.229e-04 7.946e-04 -3.085 -3.100 -0.015 25.21
|
|
CO3-2 1.048e-10 9.108e-11 -9.980 -10.041 -0.061 -2.66
|
|
H(0) 7.090e-14
|
|
H2 3.545e-14 3.546e-14 -13.450 -13.450 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.840 -51.840 0.000 32.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 202 atm)
|
|
|
|
CH4(g) -19.08 -21.95 -2.88 CH4
|
|
CO2(g) 1.87 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510.
|
|
H2(g) -10.32 -13.45 -3.13 H2
|
|
H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178.
|
|
O2(g) -48.63 -51.84 -3.21 O2
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 222.59 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.69e-02 liters/mole
|
|
P * Vm / RT: 0.52089 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.199e+02 0.486 1.381e+01 1.478e+01 9.640e-01
|
|
H2O(g) 0.43 2.701e+00 0.158 1.638e-01 1.815e-01 1.771e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.228e+00 1.224e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.090 Charge balance
|
|
pe = 1.899 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 764
|
|
Density (g/cm3) = 1.00681
|
|
Volume (L) = 1.10306
|
|
Activity of water = 0.979
|
|
Ionic strength = 8.415e-04
|
|
Mass of water (kg) = 9.967e-01
|
|
Total alkalinity (eq/kg) = 2.147e-10
|
|
Total CO2 (mol/kg) = 1.228e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 222.59
|
|
Electrical balance (eq) = -2.140e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 65
|
|
Total H = 1.106495e+02
|
|
Total O = 5.777240e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.415e-04 8.132e-04 -3.075 -3.090 -0.015 0.00
|
|
OH- 3.032e-10 2.925e-10 -9.518 -9.534 -0.016 -3.59
|
|
H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 18.30
|
|
C(-4) 1.783e-22
|
|
CH4 1.783e-22 1.784e-22 -21.749 -21.749 0.000 32.22
|
|
C(4) 1.228e+00
|
|
CO2 1.227e+00 1.227e+00 0.089 0.089 0.000 25.43
|
|
HCO3- 8.415e-04 8.123e-04 -3.075 -3.090 -0.015 25.28
|
|
CO3-2 1.070e-10 9.285e-11 -9.971 -10.032 -0.061 -2.49
|
|
H(0) 7.813e-14
|
|
H2 3.907e-14 3.907e-14 -13.408 -13.408 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.941 -51.941 0.000 32.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 223 atm)
|
|
|
|
CH4(g) -18.89 -21.75 -2.86 CH4
|
|
CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486.
|
|
H2(g) -10.28 -13.41 -3.13 H2
|
|
H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158.
|
|
O2(g) -48.72 -51.94 -3.22 O2
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 247.29 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.27e-02 liters/mole
|
|
P * Vm / RT: 0.54314 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.39 2.442e+02 0.463 1.478e+01 1.574e+01 9.608e-01
|
|
H2O(g) 0.49 3.098e+00 0.140 1.815e-01 1.996e-01 1.814e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.268e+00 1.263e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.079 Charge balance
|
|
pe = 1.887 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 784
|
|
Density (g/cm3) = 1.00818
|
|
Volume (L) = 1.10485
|
|
Activity of water = 0.978
|
|
Ionic strength = 8.627e-04
|
|
Mass of water (kg) = 9.964e-01
|
|
Total alkalinity (eq/kg) = 2.145e-10
|
|
Total CO2 (mol/kg) = 1.268e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 247.29
|
|
Electrical balance (eq) = -2.137e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 74
|
|
Total H = 1.106132e+02
|
|
Total O = 5.783274e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.627e-04 8.334e-04 -3.064 -3.079 -0.015 0.00
|
|
OH- 3.012e-10 2.904e-10 -9.521 -9.537 -0.016 -3.50
|
|
H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.28
|
|
C(-4) 2.685e-22
|
|
CH4 2.685e-22 2.686e-22 -21.571 -21.571 0.000 32.22
|
|
C(4) 1.268e+00
|
|
CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 25.73
|
|
HCO3- 8.627e-04 8.324e-04 -3.064 -3.080 -0.016 25.36
|
|
CO3-2 1.096e-10 9.501e-11 -9.960 -10.022 -0.062 -2.30
|
|
H(0) 8.448e-14
|
|
H2 4.224e-14 4.225e-14 -13.374 -13.374 0.000 28.47
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -52.029 -52.029 0.000 32.34
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 247 atm)
|
|
|
|
CH4(g) -18.73 -21.57 -2.84 CH4
|
|
CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463.
|
|
H2(g) -10.24 -13.37 -3.13 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140.
|
|
O2(g) -48.79 -52.03 -3.23 O2
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 276.96 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.91e-02 liters/mole
|
|
P * Vm / RT: 0.57321 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.44 2.734e+02 0.441 1.574e+01 1.669e+01 9.572e-01
|
|
H2O(g) 0.55 3.570e+00 0.123 1.996e-01 2.180e-01 1.834e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.311e+00 1.306e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.067 Charge balance
|
|
pe = 1.917 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 805
|
|
Density (g/cm3) = 1.00973
|
|
Volume (L) = 1.10678
|
|
Activity of water = 0.978
|
|
Ionic strength = 8.869e-04
|
|
Mass of water (kg) = 9.961e-01
|
|
Total alkalinity (eq/kg) = 2.144e-10
|
|
Total CO2 (mol/kg) = 1.311e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 276.96
|
|
Electrical balance (eq) = -2.135e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 82
|
|
Total H = 1.105765e+02
|
|
Total O = 5.790002e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.869e-04 8.564e-04 -3.052 -3.067 -0.015 0.00
|
|
OH- 2.993e-10 2.885e-10 -9.524 -9.540 -0.016 -3.40
|
|
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.26
|
|
C(-4) 1.903e-22
|
|
CH4 1.903e-22 1.904e-22 -21.721 -21.720 0.000 32.22
|
|
C(4) 1.311e+00
|
|
CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 26.08
|
|
HCO3- 8.869e-04 8.554e-04 -3.052 -3.068 -0.016 25.45
|
|
CO3-2 1.128e-10 9.765e-11 -9.948 -10.010 -0.063 -2.06
|
|
H(0) 7.537e-14
|
|
H2 3.769e-14 3.769e-14 -13.424 -13.424 0.000 28.45
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.954 -51.954 0.000 32.27
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 277 atm)
|
|
|
|
CH4(g) -18.90 -21.72 -2.82 CH4
|
|
CO2(g) 1.89 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441.
|
|
H2(g) -10.29 -13.42 -3.13 H2
|
|
H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123.
|
|
O2(g) -48.70 -51.95 -3.25 O2
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 312.64 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.59e-02 liters/mole
|
|
P * Vm / RT: 0.61190 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.49 3.085e+02 0.420 1.669e+01 1.765e+01 9.535e-01
|
|
H2O(g) 0.62 4.130e+00 0.109 2.180e-01 2.363e-01 1.829e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.358e+00 1.352e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.054 Charge balance
|
|
pe = 1.982 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 830
|
|
Density (g/cm3) = 1.01146
|
|
Volume (L) = 1.10884
|
|
Activity of water = 0.977
|
|
Ionic strength = 9.148e-04
|
|
Mass of water (kg) = 9.957e-01
|
|
Total alkalinity (eq/kg) = 2.143e-10
|
|
Total CO2 (mol/kg) = 1.358e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 312.64
|
|
Electrical balance (eq) = -2.133e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 90
|
|
Total H = 1.105399e+02
|
|
Total O = 5.797480e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.148e-04 8.830e-04 -3.039 -3.054 -0.015 0.00
|
|
OH- 2.977e-10 2.868e-10 -9.526 -9.542 -0.016 -3.28
|
|
H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.23
|
|
C(-4) 7.281e-23
|
|
CH4 7.281e-23 7.283e-23 -22.138 -22.138 0.000 32.22
|
|
C(4) 1.358e+00
|
|
CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 26.49
|
|
HCO3- 9.148e-04 8.819e-04 -3.039 -3.055 -0.016 25.56
|
|
CO3-2 1.168e-10 1.009e-10 -9.933 -9.996 -0.064 -1.79
|
|
H(0) 5.738e-14
|
|
H2 2.869e-14 2.869e-14 -13.542 -13.542 0.000 28.44
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.746 -51.746 0.000 32.18
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 313 atm)
|
|
|
|
CH4(g) -19.35 -22.14 -2.79 CH4
|
|
CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420.
|
|
H2(g) -10.41 -13.54 -3.13 H2
|
|
H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109.
|
|
O2(g) -48.48 -51.75 -3.27 O2
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 355.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.30e-02 liters/mole
|
|
P * Vm / RT: 0.66019 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.55 3.508e+02 0.401 1.765e+01 1.860e+01 9.499e-01
|
|
H2O(g) 0.68 4.795e+00 0.096 2.363e-01 2.542e-01 1.795e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.409e+00 1.403e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.039 Charge balance
|
|
pe = 1.946 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 860
|
|
Density (g/cm3) = 1.01340
|
|
Volume (L) = 1.11100
|
|
Activity of water = 0.976
|
|
Ionic strength = 9.472e-04
|
|
Mass of water (kg) = 9.954e-01
|
|
Total alkalinity (eq/kg) = 2.142e-10
|
|
Total CO2 (mol/kg) = 1.409e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 355.56
|
|
Electrical balance (eq) = -2.132e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 99
|
|
Total H = 1.105040e+02
|
|
Total O = 5.805714e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.472e-04 9.138e-04 -3.024 -3.039 -0.016 0.00
|
|
OH- 2.963e-10 2.853e-10 -9.528 -9.545 -0.016 -3.13
|
|
H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 18.20
|
|
C(-4) 1.829e-22
|
|
CH4 1.829e-22 1.830e-22 -21.738 -21.738 0.000 32.22
|
|
C(4) 1.409e+00
|
|
CO2 1.408e+00 1.408e+00 0.149 0.149 0.000 26.97
|
|
HCO3- 9.472e-04 9.127e-04 -3.024 -3.040 -0.016 25.69
|
|
CO3-2 1.216e-10 1.049e-10 -9.915 -9.979 -0.064 -1.47
|
|
H(0) 6.954e-14
|
|
H2 3.477e-14 3.478e-14 -13.459 -13.459 0.000 28.42
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.948 -51.948 0.000 32.08
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 356 atm)
|
|
|
|
CH4(g) -18.99 -21.74 -2.75 CH4
|
|
CO2(g) 1.90 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401.
|
|
H2(g) -10.33 -13.46 -3.13 H2
|
|
H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096.
|
|
O2(g) -48.65 -51.95 -3.29 O2
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 407.24 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.05e-02 liters/mole
|
|
P * Vm / RT: 0.71936 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.60 4.017e+02 0.385 1.860e+01 1.954e+01 9.467e-01
|
|
H2O(g) 0.75 5.580e+00 0.085 2.542e-01 2.715e-01 1.729e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.463e+00 1.456e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.022 Charge balance
|
|
pe = 2.020 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 894
|
|
Density (g/cm3) = 1.01555
|
|
Volume (L) = 1.11322
|
|
Activity of water = 0.975
|
|
Ionic strength = 9.850e-04
|
|
Mass of water (kg) = 9.951e-01
|
|
Total alkalinity (eq/kg) = 2.138e-10
|
|
Total CO2 (mol/kg) = 1.463e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 407.24
|
|
Electrical balance (eq) = -2.128e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 66
|
|
Total H = 1.104694e+02
|
|
Total O = 5.814643e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.850e-04 9.498e-04 -3.007 -3.022 -0.016 0.00
|
|
OH- 2.954e-10 2.842e-10 -9.530 -9.546 -0.017 -2.96
|
|
H2O 5.551e+01 9.751e-01 1.744 -0.011 0.000 18.16
|
|
C(-4) 6.247e-23
|
|
CH4 6.247e-23 6.249e-23 -22.204 -22.204 0.000 32.22
|
|
C(4) 1.463e+00
|
|
CO2 1.462e+00 1.462e+00 0.165 0.165 0.000 27.53
|
|
HCO3- 9.850e-04 9.485e-04 -3.007 -3.023 -0.016 25.84
|
|
CO3-2 1.276e-10 1.098e-10 -9.894 -9.959 -0.065 -1.10
|
|
H(0) 5.085e-14
|
|
H2 2.543e-14 2.543e-14 -13.595 -13.595 0.000 28.40
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.718 -51.718 0.000 31.97
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 407 atm)
|
|
|
|
CH4(g) -19.49 -22.20 -2.71 CH4
|
|
CO2(g) 1.90 0.17 -1.74 CO2 Pressure 401.7 atm, phi 0.385.
|
|
H2(g) -10.46 -13.59 -3.13 H2
|
|
H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085.
|
|
O2(g) -48.40 -51.72 -3.32 O2
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 469.52 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.81e-02 liters/mole
|
|
P * Vm / RT: 0.79102 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.67 4.630e+02 0.372 1.954e+01 2.049e+01 9.446e-01
|
|
H2O(g) 0.81 6.503e+00 0.076 2.715e-01 2.878e-01 1.627e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.519e+00 1.511e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.003 Charge balance
|
|
pe = 1.978 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 934
|
|
Density (g/cm3) = 1.01793
|
|
Volume (L) = 1.11539
|
|
Activity of water = 0.974
|
|
Ionic strength = 1.029e-03
|
|
Mass of water (kg) = 9.948e-01
|
|
Total alkalinity (eq/kg) = 2.135e-10
|
|
Total CO2 (mol/kg) = 1.519e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 469.52
|
|
Electrical balance (eq) = -2.124e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.104369e+02
|
|
Total O = 5.824097e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.029e-03 9.920e-04 -2.987 -3.003 -0.016 0.00
|
|
OH- 2.949e-10 2.835e-10 -9.530 -9.547 -0.017 -2.77
|
|
H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 18.11
|
|
C(-4) 1.833e-22
|
|
CH4 1.833e-22 1.833e-22 -21.737 -21.737 0.000 32.22
|
|
C(4) 1.519e+00
|
|
CO2 1.518e+00 1.519e+00 0.181 0.181 0.000 28.18
|
|
HCO3- 1.029e-03 9.906e-04 -2.987 -3.004 -0.017 26.02
|
|
CO3-2 1.351e-10 1.159e-10 -9.869 -9.936 -0.067 -0.66
|
|
H(0) 6.317e-14
|
|
H2 3.158e-14 3.159e-14 -13.501 -13.500 0.000 28.38
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.956 -51.956 0.000 31.84
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 470 atm)
|
|
|
|
CH4(g) -19.07 -21.74 -2.66 CH4
|
|
CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372.
|
|
H2(g) -10.37 -13.50 -3.13 H2
|
|
H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076.
|
|
O2(g) -48.60 -51.96 -3.36 O2
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 544.80 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.60e-02 liters/mole
|
|
P * Vm / RT: 0.87735 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.73 5.372e+02 0.364 2.049e+01 2.143e+01 9.443e-01
|
|
H2O(g) 0.88 7.586e+00 0.068 2.878e-01 3.026e-01 1.485e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.576e+00 1.567e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.982 Charge balance
|
|
pe = 2.047 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 981
|
|
Density (g/cm3) = 1.02055
|
|
Volume (L) = 1.11734
|
|
Activity of water = 0.973
|
|
Ionic strength = 1.082e-03
|
|
Mass of water (kg) = 9.945e-01
|
|
Total alkalinity (eq/kg) = 2.136e-10
|
|
Total CO2 (mol/kg) = 1.576e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 544.80
|
|
Electrical balance (eq) = -2.124e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 38
|
|
Total H = 1.104072e+02
|
|
Total O = 5.833750e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 0.00
|
|
OH- 2.949e-10 2.834e-10 -9.530 -9.548 -0.017 -2.54
|
|
H2O 5.551e+01 9.732e-01 1.744 -0.012 0.000 18.06
|
|
C(-4) 7.254e-23
|
|
CH4 7.254e-23 7.256e-23 -22.139 -22.139 0.000 32.22
|
|
C(4) 1.576e+00
|
|
CO2 1.574e+00 1.575e+00 0.197 0.197 0.000 28.93
|
|
HCO3- 1.082e-03 1.040e-03 -2.966 -2.983 -0.017 26.23
|
|
CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -0.15
|
|
H(0) 4.711e-14
|
|
H2 2.356e-14 2.356e-14 -13.628 -13.628 0.000 28.36
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.762 -51.761 0.000 31.68
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 545 atm)
|
|
|
|
CH4(g) -19.53 -22.14 -2.61 CH4
|
|
CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364.
|
|
H2(g) -10.50 -13.63 -3.13 H2
|
|
H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068.
|
|
O2(g) -48.36 -51.76 -3.40 O2
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 636.28 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.41e-02 liters/mole
|
|
P * Vm / RT: 0.98131 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.80 6.274e+02 0.360 2.143e+01 2.238e+01 9.471e-01
|
|
H2O(g) 0.95 8.849e+00 0.062 3.026e-01 3.156e-01 1.300e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.629e+00 1.620e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.958 Charge balance
|
|
pe = 2.181 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1038
|
|
Density (g/cm3) = 1.02342
|
|
Volume (L) = 1.11879
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.145e-03
|
|
Mass of water (kg) = 9.943e-01
|
|
Total alkalinity (eq/kg) = 2.130e-10
|
|
Total CO2 (mol/kg) = 1.629e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 636.28
|
|
Electrical balance (eq) = -2.118e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 62
|
|
Total H = 1.103812e+02
|
|
Total O = 5.843032e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.145e-03 1.102e-03 -2.941 -2.958 -0.017 0.00
|
|
OH- 2.958e-10 2.839e-10 -9.529 -9.547 -0.018 -2.27
|
|
H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.99
|
|
C(-4) 8.879e-24
|
|
CH4 8.879e-24 8.881e-24 -23.052 -23.052 0.000 32.22
|
|
C(4) 1.629e+00
|
|
CO2 1.628e+00 1.628e+00 0.212 0.212 0.000 29.79
|
|
HCO3- 1.145e-03 1.100e-03 -2.941 -2.959 -0.017 26.47
|
|
CO3-2 1.566e-10 1.335e-10 -9.805 -9.874 -0.069 0.44
|
|
H(0) 2.591e-14
|
|
H2 1.295e-14 1.296e-14 -13.888 -13.888 0.000 28.33
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -51.315 -51.314 0.000 31.51
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 636 atm)
|
|
|
|
CH4(g) -20.51 -23.05 -2.54 CH4
|
|
CO2(g) 1.90 0.21 -1.69 CO2 Pressure 627.4 atm, phi 0.360.
|
|
H2(g) -10.75 -13.89 -3.13 H2
|
|
H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062.
|
|
O2(g) -47.87 -51.31 -3.45 O2
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 748.40 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.23e-02 liters/mole
|
|
P * Vm / RT: 1.10714 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.87 7.381e+02 0.363 2.238e+01 2.333e+01 9.548e-01
|
|
H2O(g) 1.01 1.032e+01 0.057 3.156e-01 3.263e-01 1.063e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.675e+00 1.665e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.930 Charge balance
|
|
pe = 1.961 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1106
|
|
Density (g/cm3) = 1.02658
|
|
Volume (L) = 1.11926
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.221e-03
|
|
Mass of water (kg) = 9.941e-01
|
|
Total alkalinity (eq/kg) = 2.123e-10
|
|
Total CO2 (mol/kg) = 1.675e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 748.40
|
|
Electrical balance (eq) = -2.110e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 62
|
|
Total H = 1.103599e+02
|
|
Total O = 5.851008e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.221e-03 1.174e-03 -2.913 -2.930 -0.017 0.00
|
|
OH- 2.975e-10 2.854e-10 -9.526 -9.545 -0.018 -1.96
|
|
H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.91
|
|
C(-4) 7.852e-22
|
|
CH4 7.852e-22 7.855e-22 -21.105 -21.105 0.000 32.22
|
|
C(4) 1.675e+00
|
|
CO2 1.674e+00 1.674e+00 0.224 0.224 0.000 30.79
|
|
HCO3- 1.221e-03 1.172e-03 -2.913 -2.931 -0.018 26.75
|
|
CO3-2 1.723e-10 1.463e-10 -9.764 -9.835 -0.071 1.12
|
|
H(0) 7.279e-14
|
|
H2 3.640e-14 3.641e-14 -13.439 -13.439 0.000 28.29
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -52.300 -52.300 0.000 31.30
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 748 atm)
|
|
|
|
CH4(g) -18.65 -21.10 -2.46 CH4
|
|
CO2(g) 1.89 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363.
|
|
H2(g) -10.31 -13.44 -3.13 H2
|
|
H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057.
|
|
O2(g) -48.79 -52.30 -3.51 O2
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 887.80 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.06e-02 liters/mole
|
|
P * Vm / RT: 1.26122 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.94 8.758e+02 0.375 2.333e+01 2.431e+01 9.704e-01
|
|
H2O(g) 1.08 1.203e+01 0.053 3.263e-01 3.339e-01 7.633e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.705e+00 1.695e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.898 Charge balance
|
|
pe = 12.637 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1191
|
|
Density (g/cm3) = 1.03007
|
|
Volume (L) = 1.11800
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.316e-03
|
|
Mass of water (kg) = 9.940e-01
|
|
Total alkalinity (eq/kg) = 2.120e-10
|
|
Total CO2 (mol/kg) = 1.705e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 887.80
|
|
Electrical balance (eq) = -2.107e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 56
|
|
Total H = 1.103446e+02
|
|
Total O = 5.856166e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.316e-03 1.264e-03 -2.881 -2.898 -0.018 0.00
|
|
OH- 3.006e-10 2.879e-10 -9.522 -9.541 -0.019 -1.60
|
|
H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.82
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -106.315 -106.315 0.000 32.22
|
|
C(4) 1.705e+00
|
|
CO2 1.704e+00 1.704e+00 0.231 0.232 0.000 31.94
|
|
HCO3- 1.316e-03 1.261e-03 -2.881 -2.899 -0.018 27.08
|
|
CO3-2 1.934e-10 1.634e-10 -9.714 -9.787 -0.073 1.91
|
|
H(0) 3.261e-35
|
|
H2 1.630e-35 1.631e-35 -34.788 -34.788 0.000 28.25
|
|
O(0) 3.883e-10
|
|
O2 1.942e-10 1.942e-10 -9.712 -9.712 0.000 31.07
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 888 atm)
|
|
|
|
CH4(g) -103.96 -106.31 -2.36 CH4
|
|
CO2(g) 1.87 0.23 -1.64 CO2 Pressure 875.8 atm, phi 0.375.
|
|
H2(g) -31.65 -34.79 -3.13 H2
|
|
H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053.
|
|
O2(g) -6.13 -9.71 -3.58 O2
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 3.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1064.99 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.90e-02 liters/mole
|
|
P * Vm / RT: 1.45380 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.02 1.051e+03 0.401 2.431e+01 2.530e+01 9.986e-01
|
|
H2O(g) 1.15 1.403e+01 0.051 3.339e-01 3.377e-01 3.793e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.706e+00 1.696e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.861 Charge balance
|
|
pe = 12.672 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 75 oC) = 1299
|
|
Density (g/cm3) = 1.03404
|
|
Volume (L) = 1.11377
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.436e-03
|
|
Mass of water (kg) = 9.939e-01
|
|
Total alkalinity (eq/kg) = 2.113e-10
|
|
Total CO2 (mol/kg) = 1.706e+00
|
|
Temperature (deg C) = 75.00
|
|
Pressure (atm) = 1064.99
|
|
Electrical balance (eq) = -2.100e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.103371e+02
|
|
Total O = 5.856062e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.436e-03 1.377e-03 -2.843 -2.861 -0.018 0.00
|
|
OH- 3.053e-10 2.920e-10 -9.515 -9.535 -0.019 -1.18
|
|
H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.71
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -106.360 -106.360 0.000 32.22
|
|
C(4) 1.706e+00
|
|
CO2 1.705e+00 1.706e+00 0.232 0.232 0.000 33.27
|
|
HCO3- 1.436e-03 1.375e-03 -2.843 -2.862 -0.019 27.46
|
|
CO3-2 2.227e-10 1.871e-10 -9.652 -9.728 -0.076 2.85
|
|
H(0) 2.783e-35
|
|
H2 1.391e-35 1.392e-35 -34.857 -34.856 0.000 28.21
|
|
O(0) 3.883e-10
|
|
O2 1.942e-10 1.942e-10 -9.712 -9.712 0.000 30.79
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(348 K, 1065 atm)
|
|
|
|
CH4(g) -104.12 -106.36 -2.24 CH4
|
|
CO2(g) 1.85 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401.
|
|
H2(g) -31.72 -34.86 -3.13 H2
|
|
H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051.
|
|
O2(g) -6.04 -9.71 -3.67 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 4.
|
|
------------------------------------
|
|
|
|
USE solution 1
|
|
USE gas_phase 1
|
|
USE reaction 1
|
|
REACTION_TEMPERATURE 4
|
|
100
|
|
USER_GRAPH 2
|
|
-headings 100oC
|
|
END
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
|
|
but is not in solution or other phases.
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
0.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1.00 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.04e+01 liters/mole
|
|
P * Vm / RT: 0.99132 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00
|
|
H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Pure water
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.120 Charge balance
|
|
pe = -0.511 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1
|
|
Density (g/cm3) = 0.95835
|
|
Volume (L) = 1.04285
|
|
Activity of water = 1.000
|
|
Ionic strength = 7.596e-07
|
|
Mass of water (kg) = 9.994e-01
|
|
Total alkalinity (eq/kg) = 2.209e-10
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1.00
|
|
Electrical balance (eq) = -2.208e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
|
|
Iterations = 21
|
|
Total H = 1.109467e+02
|
|
Total O = 5.547337e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 7.597e-07 7.588e-07 -6.119 -6.120 -0.001 -6.23
|
|
H+ 7.595e-07 7.586e-07 -6.119 -6.120 -0.001 0.00
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80
|
|
H(0) 4.728e-15
|
|
H2 2.364e-15 2.364e-15 -14.626 -14.626 0.000 28.57
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -43.788 -43.788 0.000 33.90
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 1 atm)
|
|
|
|
H2(g) -11.53 -14.63 -3.10 H2
|
|
H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991.
|
|
O2(g) -40.67 -43.79 -3.11 O2
|
|
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 23.30 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.23e+00 liters/mole
|
|
P * Vm / RT: 0.93389 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.35 2.216e+01 0.939 0.000e+00 7.749e-01 7.749e-01
|
|
H2O(g) 0.06 1.138e+00 0.877 3.285e-02 3.980e-02 6.953e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 2.253e-01 2.251e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.535 Charge balance
|
|
pe = 2.072 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 365
|
|
Density (g/cm3) = 0.96456
|
|
Volume (L) = 1.05771
|
|
Activity of water = 0.996
|
|
Ionic strength = 2.982e-04
|
|
Mass of water (kg) = 9.993e-01
|
|
Total alkalinity (eq/kg) = 2.204e-10
|
|
Total CO2 (mol/kg) = 2.253e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 23.30
|
|
Electrical balance (eq) = -2.203e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 31
|
|
Total H = 1.109328e+02
|
|
Total O = 5.591664e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 2.982e-04 2.916e-04 -3.525 -3.535 -0.010 0.00
|
|
OH- 2.050e-09 2.003e-09 -8.688 -8.698 -0.010 -6.08
|
|
H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.78
|
|
C(-4) 9.497e-31
|
|
CH4 9.497e-31 9.498e-31 -30.022 -30.022 0.000 32.22
|
|
C(4) 2.253e-01
|
|
CO2 2.250e-01 2.250e-01 -0.648 -0.648 0.000 21.03
|
|
HCO3- 2.982e-04 2.914e-04 -3.525 -3.535 -0.010 22.85
|
|
CO3-2 7.839e-11 7.147e-11 -10.106 -10.146 -0.040 -7.44
|
|
H(0) 4.656e-15
|
|
H2 2.328e-15 2.328e-15 -14.633 -14.633 0.000 28.56
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -43.795 -43.795 0.000 33.82
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 23 atm)
|
|
|
|
CH4(g) -26.98 -30.02 -3.04 CH4
|
|
CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939.
|
|
H2(g) -11.53 -14.63 -3.10 H2
|
|
H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877.
|
|
O2(g) -40.67 -43.79 -3.13 O2
|
|
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 44.13 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.09e-01 liters/mole
|
|
P * Vm / RT: 0.87714 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.63 4.284e+01 0.888 7.749e-01 1.595e+00 8.200e-01
|
|
H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.344e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 4.055e-01 4.052e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.406 Charge balance
|
|
pe = 9.245 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 493
|
|
Density (g/cm3) = 0.96949
|
|
Volume (L) = 1.06944
|
|
Activity of water = 0.993
|
|
Ionic strength = 4.034e-04
|
|
Mass of water (kg) = 9.991e-01
|
|
Total alkalinity (eq/kg) = 2.208e-10
|
|
Total CO2 (mol/kg) = 4.055e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 44.13
|
|
Electrical balance (eq) = -2.206e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 36
|
|
Total H = 1.109161e+02
|
|
Total O = 5.626837e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.034e-04 3.930e-04 -3.394 -3.406 -0.011 0.00
|
|
OH- 1.547e-09 1.506e-09 -8.810 -8.822 -0.012 -5.97
|
|
H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -86.125 -86.125 0.000 32.22
|
|
C(4) 4.055e-01
|
|
CO2 4.051e-01 4.051e-01 -0.392 -0.392 0.000 21.38
|
|
HCO3- 4.034e-04 3.927e-04 -3.394 -3.406 -0.012 22.95
|
|
CO3-2 8.115e-11 7.293e-11 -10.091 -10.137 -0.046 -7.19
|
|
H(0) 3.742e-29
|
|
H2 1.871e-29 1.871e-29 -28.728 -28.728 0.000 28.55
|
|
O(0) 4.760e-16
|
|
O2 2.380e-16 2.380e-16 -15.623 -15.623 0.000 33.76
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 44 atm)
|
|
|
|
CH4(g) -83.10 -86.12 -3.03 CH4
|
|
CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888.
|
|
H2(g) -25.63 -28.73 -3.10 H2
|
|
H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779.
|
|
O2(g) -12.49 -15.62 -3.14 O2
|
|
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 63.41 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.98e-01 liters/mole
|
|
P * Vm / RT: 0.82509 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.79 6.194e+01 0.843 1.595e+00 2.452e+00 8.568e-01
|
|
H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.800e-02 9.850e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 5.489e-01 5.483e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.338 Charge balance
|
|
pe = 2.072 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 577
|
|
Density (g/cm3) = 0.97342
|
|
Volume (L) = 1.07863
|
|
Activity of water = 0.991
|
|
Ionic strength = 4.723e-04
|
|
Mass of water (kg) = 9.989e-01
|
|
Total alkalinity (eq/kg) = 2.210e-10
|
|
Total CO2 (mol/kg) = 5.489e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 63.41
|
|
Electrical balance (eq) = -2.208e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 30
|
|
Total H = 1.108964e+02
|
|
Total O = 5.654487e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 4.723e-04 4.593e-04 -3.326 -3.338 -0.012 0.00
|
|
OH- 1.344e-09 1.305e-09 -8.872 -8.884 -0.013 -5.87
|
|
H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74
|
|
C(-4) 8.330e-29
|
|
CH4 8.330e-29 8.331e-29 -28.079 -28.079 0.000 32.22
|
|
C(4) 5.489e-01
|
|
CO2 5.484e-01 5.485e-01 -0.261 -0.261 0.000 21.69
|
|
HCO3- 4.723e-04 4.590e-04 -3.326 -3.338 -0.012 23.04
|
|
CO3-2 8.336e-11 7.430e-11 -10.079 -10.129 -0.050 -6.96
|
|
H(0) 1.113e-14
|
|
H2 5.564e-15 5.564e-15 -14.255 -14.255 0.000 28.54
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.587 -44.587 0.000 33.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 63 atm)
|
|
|
|
CH4(g) -25.07 -28.08 -3.01 CH4
|
|
CO2(g) 1.68 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843.
|
|
H2(g) -11.15 -14.25 -3.10 H2
|
|
H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694.
|
|
O2(g) -41.44 -44.59 -3.15 O2
|
|
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 81.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.94e-01 liters/mole
|
|
P * Vm / RT: 0.77826 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.90 7.954e+01 0.804 2.452e+00 3.338e+00 8.859e-01
|
|
H2O(g) 0.22 1.655e+00 0.620 5.800e-02 6.944e-02 1.144e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 6.632e-01 6.624e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.295 Charge balance
|
|
pe = 2.212 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 637
|
|
Density (g/cm3) = 0.97657
|
|
Volume (L) = 1.08581
|
|
Activity of water = 0.989
|
|
Ionic strength = 5.222e-04
|
|
Mass of water (kg) = 9.987e-01
|
|
Total alkalinity (eq/kg) = 2.209e-10
|
|
Total CO2 (mol/kg) = 6.632e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 81.19
|
|
Electrical balance (eq) = -2.206e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 25
|
|
Total H = 1.108736e+02
|
|
Total O = 5.676155e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.222e-04 5.071e-04 -3.282 -3.295 -0.013 0.00
|
|
OH- 1.234e-09 1.197e-09 -8.909 -8.922 -0.013 -5.78
|
|
H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72
|
|
C(-4) 1.658e-29
|
|
CH4 1.658e-29 1.658e-29 -28.781 -28.780 0.000 32.22
|
|
C(4) 6.632e-01
|
|
CO2 6.627e-01 6.628e-01 -0.179 -0.179 0.000 21.98
|
|
HCO3- 5.222e-04 5.067e-04 -3.282 -3.295 -0.013 23.13
|
|
CO3-2 8.526e-11 7.558e-11 -10.069 -10.122 -0.052 -6.76
|
|
H(0) 7.012e-15
|
|
H2 3.506e-15 3.507e-15 -14.455 -14.455 0.000 28.53
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.201 -44.201 0.000 33.64
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 81 atm)
|
|
|
|
CH4(g) -25.79 -28.78 -2.99 CH4
|
|
CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804.
|
|
H2(g) -11.35 -14.46 -3.10 H2
|
|
H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620.
|
|
O2(g) -41.04 -44.20 -3.16 O2
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 97.67 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 2.31e-01 liters/mole
|
|
P * Vm / RT: 0.73690 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 1.98 9.580e+01 0.770 3.338e+00 4.246e+00 9.083e-01
|
|
H2O(g) 0.27 1.862e+00 0.556 6.944e-02 8.254e-02 1.310e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 7.553e-01 7.541e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.265 Charge balance
|
|
pe = 2.015 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 683
|
|
Density (g/cm3) = 0.97912
|
|
Volume (L) = 1.09145
|
|
Activity of water = 0.987
|
|
Ionic strength = 5.601e-04
|
|
Mass of water (kg) = 9.985e-01
|
|
Total alkalinity (eq/kg) = 2.207e-10
|
|
Total CO2 (mol/kg) = 7.553e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 97.67
|
|
Electrical balance (eq) = -2.204e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.108474e+02
|
|
Total O = 5.693194e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.601e-04 5.434e-04 -3.252 -3.265 -0.013 0.00
|
|
OH- 1.166e-09 1.129e-09 -8.933 -8.947 -0.014 -5.70
|
|
H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71
|
|
C(-4) 1.202e-27
|
|
CH4 1.202e-27 1.202e-27 -26.920 -26.920 0.000 32.22
|
|
C(4) 7.553e-01
|
|
CO2 7.547e-01 7.548e-01 -0.122 -0.122 0.000 22.25
|
|
HCO3- 5.601e-04 5.430e-04 -3.252 -3.265 -0.014 23.20
|
|
CO3-2 8.695e-11 7.678e-11 -10.061 -10.115 -0.054 -6.58
|
|
H(0) 1.961e-14
|
|
H2 9.806e-15 9.807e-15 -14.009 -14.008 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.108 -45.108 0.000 33.58
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 98 atm)
|
|
|
|
CH4(g) -23.94 -26.92 -2.98 CH4
|
|
CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770.
|
|
H2(g) -10.91 -14.01 -3.10 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556.
|
|
O2(g) -41.94 -45.11 -3.17 O2
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 113.09 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.90e-01 liters/mole
|
|
P * Vm / RT: 0.70109 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.05 1.110e+02 0.740 4.246e+00 5.171e+00 9.249e-01
|
|
H2O(g) 0.32 2.089e+00 0.499 8.254e-02 9.733e-02 1.479e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.307e-01 8.292e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.242 Charge balance
|
|
pe = 2.031 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 719
|
|
Density (g/cm3) = 0.98124
|
|
Volume (L) = 1.09595
|
|
Activity of water = 0.986
|
|
Ionic strength = 5.903e-04
|
|
Mass of water (kg) = 9.982e-01
|
|
Total alkalinity (eq/kg) = 2.205e-10
|
|
Total CO2 (mol/kg) = 8.307e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 113.09
|
|
Electrical balance (eq) = -2.202e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 21
|
|
Total H = 1.108178e+02
|
|
Total O = 5.706733e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.903e-04 5.723e-04 -3.229 -3.242 -0.013 0.00
|
|
OH- 1.120e-09 1.084e-09 -8.951 -8.965 -0.014 -5.62
|
|
H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70
|
|
C(-4) 1.454e-27
|
|
CH4 1.454e-27 1.454e-27 -26.837 -26.837 0.000 32.22
|
|
C(4) 8.307e-01
|
|
CO2 8.301e-01 8.302e-01 -0.081 -0.081 0.000 22.49
|
|
HCO3- 5.903e-04 5.718e-04 -3.229 -3.243 -0.014 23.27
|
|
CO3-2 8.850e-11 7.791e-11 -10.053 -10.108 -0.055 -6.41
|
|
H(0) 1.990e-14
|
|
H2 9.949e-15 9.951e-15 -14.002 -14.002 0.000 28.52
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.133 -45.133 0.000 33.54
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 113 atm)
|
|
|
|
CH4(g) -23.87 -26.84 -2.96 CH4
|
|
CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740.
|
|
H2(g) -10.90 -14.00 -3.10 H2
|
|
H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499.
|
|
O2(g) -41.96 -45.13 -3.17 O2
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 127.80 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.61e-01 liters/mole
|
|
P * Vm / RT: 0.67082 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.10 1.255e+02 0.713 5.171e+00 6.108e+00 9.370e-01
|
|
H2O(g) 0.37 2.338e+00 0.450 9.733e-02 1.138e-01 1.649e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 8.940e-01 8.922e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.225 Charge balance
|
|
pe = 2.004 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 750
|
|
Density (g/cm3) = 0.98304
|
|
Volume (L) = 1.09959
|
|
Activity of water = 0.985
|
|
Ionic strength = 6.153e-04
|
|
Mass of water (kg) = 9.979e-01
|
|
Total alkalinity (eq/kg) = 2.204e-10
|
|
Total CO2 (mol/kg) = 8.940e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 127.80
|
|
Electrical balance (eq) = -2.200e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.107848e+02
|
|
Total O = 5.717674e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.153e-04 5.962e-04 -3.211 -3.225 -0.014 0.00
|
|
OH- 1.086e-09 1.051e-09 -8.964 -8.978 -0.014 -5.55
|
|
H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68
|
|
C(-4) 3.535e-27
|
|
CH4 3.535e-27 3.536e-27 -26.452 -26.451 0.000 32.22
|
|
C(4) 8.940e-01
|
|
CO2 8.934e-01 8.935e-01 -0.049 -0.049 0.000 22.72
|
|
HCO3- 6.153e-04 5.956e-04 -3.211 -3.225 -0.014 23.34
|
|
CO3-2 8.995e-11 7.899e-11 -10.046 -10.102 -0.056 -6.25
|
|
H(0) 2.418e-14
|
|
H2 1.209e-14 1.209e-14 -13.918 -13.917 0.000 28.51
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.315 -45.314 0.000 33.49
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 128 atm)
|
|
|
|
CH4(g) -23.50 -26.45 -2.95 CH4
|
|
CO2(g) 1.87 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713.
|
|
H2(g) -10.82 -13.92 -3.10 H2
|
|
H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450.
|
|
O2(g) -42.13 -45.31 -3.18 O2
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 142.14 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.39e-01 liters/mole
|
|
P * Vm / RT: 0.64603 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.14 1.395e+02 0.688 6.108e+00 7.053e+00 9.456e-01
|
|
H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.488e-01 9.465e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.210 Charge balance
|
|
pe = 2.193 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 776
|
|
Density (g/cm3) = 0.98463
|
|
Volume (L) = 1.10262
|
|
Activity of water = 0.984
|
|
Ionic strength = 6.368e-04
|
|
Mass of water (kg) = 9.976e-01
|
|
Total alkalinity (eq/kg) = 2.203e-10
|
|
Total CO2 (mol/kg) = 9.488e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 142.14
|
|
Electrical balance (eq) = -2.198e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 20
|
|
Total H = 1.107484e+02
|
|
Total O = 5.726730e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.368e-04 6.167e-04 -3.196 -3.210 -0.014 0.00
|
|
OH- 1.061e-09 1.026e-09 -8.974 -8.989 -0.015 -5.48
|
|
H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67
|
|
C(-4) 1.469e-28
|
|
CH4 1.469e-28 1.469e-28 -27.833 -27.833 0.000 32.22
|
|
C(4) 9.488e-01
|
|
CO2 9.482e-01 9.483e-01 -0.023 -0.023 0.000 22.94
|
|
HCO3- 6.368e-04 6.161e-04 -3.196 -3.210 -0.014 23.40
|
|
CO3-2 9.135e-11 8.006e-11 -10.039 -10.097 -0.057 -6.10
|
|
H(0) 1.066e-14
|
|
H2 5.332e-15 5.333e-15 -14.273 -14.273 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.615 -44.615 0.000 33.45
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 142 atm)
|
|
|
|
CH4(g) -24.89 -27.83 -2.94 CH4
|
|
CO2(g) 1.89 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688.
|
|
H2(g) -11.17 -14.27 -3.10 H2
|
|
H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406.
|
|
O2(g) -41.43 -44.61 -3.19 O2
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 156.52 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.23e-01 liters/mole
|
|
P * Vm / RT: 0.62666 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.19 1.536e+02 0.665 7.053e+00 8.005e+00 9.515e-01
|
|
H2O(g) 0.46 2.913e+00 0.367 1.320e-01 1.518e-01 1.983e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 9.978e-01 9.951e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.197 Charge balance
|
|
pe = 2.028 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 799
|
|
Density (g/cm3) = 0.98607
|
|
Volume (L) = 1.10522
|
|
Activity of water = 0.983
|
|
Ionic strength = 6.561e-04
|
|
Mass of water (kg) = 9.973e-01
|
|
Total alkalinity (eq/kg) = 2.203e-10
|
|
Total CO2 (mol/kg) = 9.978e-01
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 156.52
|
|
Electrical balance (eq) = -2.197e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 22
|
|
Total H = 1.107088e+02
|
|
Total O = 5.734457e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.561e-04 6.351e-04 -3.183 -3.197 -0.014 0.00
|
|
OH- 1.042e-09 1.007e-09 -8.982 -8.997 -0.015 -5.41
|
|
H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66
|
|
C(-4) 4.064e-27
|
|
CH4 4.064e-27 4.065e-27 -26.391 -26.391 0.000 32.22
|
|
C(4) 9.978e-01
|
|
CO2 9.972e-01 9.973e-01 -0.001 -0.001 0.000 23.16
|
|
HCO3- 6.561e-04 6.345e-04 -3.183 -3.198 -0.015 23.47
|
|
CO3-2 9.274e-11 8.114e-11 -10.033 -10.091 -0.058 -5.95
|
|
H(0) 2.394e-14
|
|
H2 1.197e-14 1.197e-14 -13.922 -13.922 0.000 28.50
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.329 -45.329 0.000 33.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 157 atm)
|
|
|
|
CH4(g) -23.46 -26.39 -2.93 CH4
|
|
CO2(g) 1.90 -0.00 -1.91 CO2 Pressure 153.6 atm, phi 0.665.
|
|
H2(g) -10.82 -13.92 -3.10 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367.
|
|
O2(g) -42.13 -45.33 -3.20 O2
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 171.35 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 1.09e-01 liters/mole
|
|
P * Vm / RT: 0.61268 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.23 1.681e+02 0.644 8.005e+00 8.960e+00 9.551e-01
|
|
H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.140e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.043e+00 1.040e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.186 Charge balance
|
|
pe = 2.263 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 821
|
|
Density (g/cm3) = 0.98743
|
|
Volume (L) = 1.10753
|
|
Activity of water = 0.982
|
|
Ionic strength = 6.741e-04
|
|
Mass of water (kg) = 9.969e-01
|
|
Total alkalinity (eq/kg) = 2.202e-10
|
|
Total CO2 (mol/kg) = 1.043e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 171.35
|
|
Electrical balance (eq) = -2.195e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 24
|
|
Total H = 1.106660e+02
|
|
Total O = 5.741291e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.741e-04 6.523e-04 -3.171 -3.186 -0.014 0.00
|
|
OH- 1.025e-09 9.905e-10 -8.989 -9.004 -0.015 -5.34
|
|
H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64
|
|
C(-4) 6.764e-29
|
|
CH4 6.764e-29 6.765e-29 -28.170 -28.170 0.000 32.22
|
|
C(4) 1.043e+00
|
|
CO2 1.043e+00 1.043e+00 0.018 0.018 0.000 23.39
|
|
HCO3- 6.741e-04 6.517e-04 -3.171 -3.186 -0.015 23.53
|
|
CO3-2 9.418e-11 8.226e-11 -10.026 -10.085 -0.059 -5.79
|
|
H(0) 8.430e-15
|
|
H2 4.215e-15 4.215e-15 -14.375 -14.375 0.000 28.49
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.434 -44.434 0.000 33.36
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 171 atm)
|
|
|
|
CH4(g) -25.25 -28.17 -2.92 CH4
|
|
CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644.
|
|
H2(g) -11.27 -14.38 -3.10 H2
|
|
H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331.
|
|
O2(g) -41.23 -44.43 -3.20 O2
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 187.08 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.89e-02 liters/mole
|
|
P * Vm / RT: 0.60411 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.26 1.835e+02 0.623 8.960e+00 9.917e+00 9.571e-01
|
|
H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.087e+00 1.083e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.175 Charge balance
|
|
pe = 2.240 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 842
|
|
Density (g/cm3) = 0.98876
|
|
Volume (L) = 1.10966
|
|
Activity of water = 0.982
|
|
Ionic strength = 6.916e-04
|
|
Mass of water (kg) = 9.965e-01
|
|
Total alkalinity (eq/kg) = 2.200e-10
|
|
Total CO2 (mol/kg) = 1.087e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 187.08
|
|
Electrical balance (eq) = -2.192e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 26
|
|
Total H = 1.106202e+02
|
|
Total O = 5.747577e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 6.916e-04 6.690e-04 -3.160 -3.175 -0.014 0.00
|
|
OH- 1.011e-09 9.765e-10 -8.995 -9.010 -0.015 -5.27
|
|
H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63
|
|
C(-4) 1.288e-28
|
|
CH4 1.288e-28 1.288e-28 -27.890 -27.890 0.000 32.22
|
|
C(4) 1.087e+00
|
|
CO2 1.086e+00 1.086e+00 0.036 0.036 0.000 23.63
|
|
HCO3- 6.916e-04 6.683e-04 -3.160 -3.175 -0.015 23.60
|
|
CO3-2 9.570e-11 8.346e-11 -10.019 -10.079 -0.059 -5.63
|
|
H(0) 9.709e-15
|
|
H2 4.855e-15 4.855e-15 -14.314 -14.314 0.000 28.48
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -44.569 -44.569 0.000 33.31
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 187 atm)
|
|
|
|
CH4(g) -24.99 -27.89 -2.90 CH4
|
|
CO2(g) 1.93 0.04 -1.90 CO2 Pressure 183.5 atm, phi 0.623.
|
|
H2(g) -11.21 -14.31 -3.10 H2
|
|
H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300.
|
|
O2(g) -41.36 -44.57 -3.21 O2
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 204.19 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 9.01e-02 liters/mole
|
|
P * Vm / RT: 0.60102 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.30 2.001e+02 0.602 9.917e+00 1.087e+01 9.578e-01
|
|
H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.422e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.130e+00 1.125e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.164 Charge balance
|
|
pe = 9.741 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 863
|
|
Density (g/cm3) = 0.99010
|
|
Volume (L) = 1.11168
|
|
Activity of water = 0.981
|
|
Ionic strength = 7.091e-04
|
|
Mass of water (kg) = 9.960e-01
|
|
Total alkalinity (eq/kg) = 2.205e-10
|
|
Total CO2 (mol/kg) = 1.130e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 204.19
|
|
Electrical balance (eq) = -2.197e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 32
|
|
Total H = 1.105718e+02
|
|
Total O = 5.753594e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.091e-04 6.858e-04 -3.149 -3.164 -0.015 0.00
|
|
OH- 9.987e-10 9.642e-10 -9.001 -9.016 -0.015 -5.19
|
|
H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.803 -87.803 0.000 32.22
|
|
C(4) 1.130e+00
|
|
CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 23.88
|
|
HCO3- 7.091e-04 6.850e-04 -3.149 -3.164 -0.015 23.67
|
|
CO3-2 9.735e-11 8.477e-11 -10.012 -10.072 -0.060 -5.46
|
|
H(0) 1.001e-29
|
|
H2 5.005e-30 5.005e-30 -29.301 -29.301 0.000 28.48
|
|
O(0) 4.920e-15
|
|
O2 2.460e-15 2.461e-15 -14.609 -14.609 0.000 33.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 204 atm)
|
|
|
|
CH4(g) -84.91 -87.80 -2.89 CH4
|
|
CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602.
|
|
H2(g) -26.20 -29.30 -3.10 H2
|
|
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271.
|
|
O2(g) -11.39 -14.61 -3.22 O2
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 223.21 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 8.28e-02 liters/mole
|
|
P * Vm / RT: 0.60354 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.34 2.187e+02 0.582 1.087e+01 1.183e+01 9.574e-01
|
|
H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.540e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.173e+00 1.168e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.153 Charge balance
|
|
pe = 9.648 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 885
|
|
Density (g/cm3) = 0.99148
|
|
Volume (L) = 1.11367
|
|
Activity of water = 0.980
|
|
Ionic strength = 7.273e-04
|
|
Mass of water (kg) = 9.956e-01
|
|
Total alkalinity (eq/kg) = 2.165e-10
|
|
Total CO2 (mol/kg) = 1.173e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 223.21
|
|
Electrical balance (eq) = -2.155e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 28
|
|
Total H = 1.105210e+02
|
|
Total O = 5.759571e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.273e-04 7.031e-04 -3.138 -3.153 -0.015 0.00
|
|
OH- 9.875e-10 9.530e-10 -9.005 -9.021 -0.015 -5.11
|
|
H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.60
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -86.967 -86.967 0.000 32.22
|
|
C(4) 1.173e+00
|
|
CO2 1.172e+00 1.172e+00 0.069 0.069 0.000 24.16
|
|
HCO3- 7.273e-04 7.023e-04 -3.138 -3.153 -0.015 23.75
|
|
CO3-2 9.919e-11 8.625e-11 -10.004 -10.064 -0.061 -5.27
|
|
H(0) 1.586e-29
|
|
H2 7.929e-30 7.930e-30 -29.101 -29.101 0.000 28.47
|
|
O(0) 1.894e-15
|
|
O2 9.472e-16 9.474e-16 -15.024 -15.023 0.000 33.21
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 223 atm)
|
|
|
|
CH4(g) -84.09 -86.97 -2.87 CH4
|
|
CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582.
|
|
H2(g) -26.00 -29.10 -3.10 H2
|
|
H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244.
|
|
O2(g) -11.79 -15.02 -3.23 O2
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 244.71 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.66e-02 liters/mole
|
|
P * Vm / RT: 0.61189 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.38 2.396e+02 0.562 1.183e+01 1.279e+01 9.562e-01
|
|
H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.636e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.217e+00 1.211e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.142 Charge balance
|
|
pe = 9.733 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 908
|
|
Density (g/cm3) = 0.99292
|
|
Volume (L) = 1.11568
|
|
Activity of water = 0.979
|
|
Ionic strength = 7.466e-04
|
|
Mass of water (kg) = 9.951e-01
|
|
Total alkalinity (eq/kg) = 2.160e-10
|
|
Total CO2 (mol/kg) = 1.217e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 244.71
|
|
Electrical balance (eq) = -2.149e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.104682e+02
|
|
Total O = 5.765698e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.466e-04 7.214e-04 -3.127 -3.142 -0.015 0.00
|
|
OH- 9.772e-10 9.427e-10 -9.010 -9.026 -0.016 -5.01
|
|
H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -87.556 -87.556 0.000 32.22
|
|
C(4) 1.217e+00
|
|
CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 24.47
|
|
HCO3- 7.466e-04 7.206e-04 -3.127 -3.142 -0.015 23.84
|
|
CO3-2 1.013e-10 8.794e-11 -9.994 -10.056 -0.061 -5.05
|
|
H(0) 1.105e-29
|
|
H2 5.523e-30 5.524e-30 -29.258 -29.258 0.000 28.46
|
|
O(0) 3.757e-15
|
|
O2 1.878e-15 1.879e-15 -14.726 -14.726 0.000 33.14
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 245 atm)
|
|
|
|
CH4(g) -84.70 -87.56 -2.85 CH4
|
|
CO2(g) 1.96 0.09 -1.88 CO2 Pressure 239.6 atm, phi 0.562.
|
|
H2(g) -26.16 -29.26 -3.10 H2
|
|
H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220.
|
|
O2(g) -11.48 -14.73 -3.24 O2
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 269.32 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 7.12e-02 liters/mole
|
|
P * Vm / RT: 0.62636 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.42 2.636e+02 0.543 1.279e+01 1.374e+01 9.543e-01
|
|
H2O(g) 0.76 5.738e+00 0.198 2.721e-01 2.992e-01 2.708e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.264e+00 1.257e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.130 Charge balance
|
|
pe = 9.912 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 933
|
|
Density (g/cm3) = 0.99446
|
|
Volume (L) = 1.11774
|
|
Activity of water = 0.978
|
|
Ionic strength = 7.674e-04
|
|
Mass of water (kg) = 9.946e-01
|
|
Total alkalinity (eq/kg) = 2.158e-10
|
|
Total CO2 (mol/kg) = 1.264e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 269.32
|
|
Electrical balance (eq) = -2.146e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 41
|
|
Total H = 1.104141e+02
|
|
Total O = 5.772131e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.674e-04 7.412e-04 -3.115 -3.130 -0.015 0.00
|
|
OH- 9.679e-10 9.333e-10 -9.014 -9.030 -0.016 -4.90
|
|
H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.892 -88.892 0.000 32.22
|
|
C(4) 1.264e+00
|
|
CO2 1.263e+00 1.263e+00 0.101 0.102 0.000 24.82
|
|
HCO3- 7.674e-04 7.404e-04 -3.115 -3.131 -0.016 23.94
|
|
CO3-2 1.037e-10 8.989e-11 -9.984 -10.046 -0.062 -4.81
|
|
H(0) 4.995e-30
|
|
H2 2.498e-30 2.498e-30 -29.602 -29.602 0.000 28.45
|
|
O(0) 1.759e-14
|
|
O2 8.794e-15 8.795e-15 -14.056 -14.056 0.000 33.07
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 269 atm)
|
|
|
|
CH4(g) -86.06 -88.89 -2.83 CH4
|
|
CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543.
|
|
H2(g) -26.50 -29.60 -3.10 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198.
|
|
O2(g) -10.80 -14.06 -3.26 O2
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 297.77 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.66e-02 liters/mole
|
|
P * Vm / RT: 0.64737 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.46 2.913e+02 0.524 1.374e+01 1.469e+01 9.519e-01
|
|
H2O(g) 0.81 6.476e+00 0.179 2.992e-01 3.267e-01 2.751e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.313e+00 1.305e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.117 Charge balance
|
|
pe = 9.881 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 961
|
|
Density (g/cm3) = 0.99611
|
|
Volume (L) = 1.11989
|
|
Activity of water = 0.978
|
|
Ionic strength = 7.902e-04
|
|
Mass of water (kg) = 9.941e-01
|
|
Total alkalinity (eq/kg) = 2.156e-10
|
|
Total CO2 (mol/kg) = 1.313e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 297.77
|
|
Electrical balance (eq) = -2.144e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 77
|
|
Total H = 1.103591e+02
|
|
Total O = 5.779000e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.902e-04 7.630e-04 -3.102 -3.117 -0.015 0.00
|
|
OH- 9.593e-10 9.246e-10 -9.018 -9.034 -0.016 -4.78
|
|
H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -88.535 -88.535 0.000 32.22
|
|
C(4) 1.313e+00
|
|
CO2 1.312e+00 1.312e+00 0.118 0.118 0.000 25.21
|
|
HCO3- 7.902e-04 7.621e-04 -3.102 -3.118 -0.016 24.06
|
|
CO3-2 1.065e-10 9.218e-11 -9.972 -10.035 -0.063 -4.54
|
|
H(0) 5.972e-30
|
|
H2 2.986e-30 2.986e-30 -29.525 -29.525 0.000 28.44
|
|
O(0) 1.170e-14
|
|
O2 5.851e-15 5.852e-15 -14.233 -14.233 0.000 33.00
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 298 atm)
|
|
|
|
CH4(g) -85.72 -88.54 -2.81 CH4
|
|
CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524.
|
|
H2(g) -26.42 -29.52 -3.10 H2
|
|
H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179.
|
|
O2(g) -10.96 -14.23 -3.27 O2
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 330.87 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 6.25e-02 liters/mole
|
|
P * Vm / RT: 0.67541 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.51 3.235e+02 0.507 1.469e+01 1.564e+01 9.492e-01
|
|
H2O(g) 0.86 7.327e+00 0.161 3.267e-01 3.543e-01 2.760e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.365e+00 1.356e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.104 Charge balance
|
|
pe = 1.878 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 991
|
|
Density (g/cm3) = 0.99788
|
|
Volume (L) = 1.12213
|
|
Activity of water = 0.977
|
|
Ionic strength = 8.155e-04
|
|
Mass of water (kg) = 9.936e-01
|
|
Total alkalinity (eq/kg) = 2.157e-10
|
|
Total CO2 (mol/kg) = 1.365e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 330.87
|
|
Electrical balance (eq) = -2.143e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 99
|
|
Total H = 1.103039e+02
|
|
Total O = 5.786399e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.155e-04 7.871e-04 -3.089 -3.104 -0.015 0.00
|
|
OH- 9.515e-10 9.166e-10 -9.022 -9.038 -0.016 -4.64
|
|
H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51
|
|
C(-4) 3.889e-25
|
|
CH4 3.889e-25 3.890e-25 -24.410 -24.410 0.000 32.22
|
|
C(4) 1.365e+00
|
|
CO2 1.364e+00 1.364e+00 0.135 0.135 0.000 25.66
|
|
HCO3- 8.155e-04 7.862e-04 -3.089 -3.104 -0.016 24.19
|
|
CO3-2 1.099e-10 9.489e-11 -9.959 -10.023 -0.064 -4.23
|
|
H(0) 6.227e-14
|
|
H2 3.113e-14 3.114e-14 -13.507 -13.507 0.000 28.43
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.294 -46.294 0.000 32.91
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 331 atm)
|
|
|
|
CH4(g) -21.63 -24.41 -2.78 CH4
|
|
CO2(g) 1.99 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507.
|
|
H2(g) -10.41 -13.51 -3.10 H2
|
|
H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161.
|
|
O2(g) -43.01 -46.29 -3.29 O2
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 369.58 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.89e-02 liters/mole
|
|
P * Vm / RT: 0.71115 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.56 3.613e+02 0.490 1.564e+01 1.659e+01 9.464e-01
|
|
H2O(g) 0.92 8.310e+00 0.145 3.543e-01 3.816e-01 2.732e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.419e+00 1.410e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.089 Charge balance
|
|
pe = 1.942 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1026
|
|
Density (g/cm3) = 0.99979
|
|
Volume (L) = 1.12448
|
|
Activity of water = 0.976
|
|
Ionic strength = 8.440e-04
|
|
Mass of water (kg) = 9.931e-01
|
|
Total alkalinity (eq/kg) = 2.156e-10
|
|
Total CO2 (mol/kg) = 1.419e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 369.58
|
|
Electrical balance (eq) = -2.141e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 91
|
|
Total H = 1.102492e+02
|
|
Total O = 5.794382e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.440e-04 8.142e-04 -3.074 -3.089 -0.016 0.00
|
|
OH- 9.446e-10 9.095e-10 -9.025 -9.041 -0.016 -4.48
|
|
H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48
|
|
C(-4) 1.553e-25
|
|
CH4 1.553e-25 1.553e-25 -24.809 -24.809 0.000 32.22
|
|
C(4) 1.419e+00
|
|
CO2 1.419e+00 1.419e+00 0.152 0.152 0.000 26.18
|
|
HCO3- 8.439e-04 8.132e-04 -3.074 -3.090 -0.016 24.34
|
|
CO3-2 1.138e-10 9.812e-11 -9.944 -10.008 -0.065 -3.88
|
|
H(0) 4.784e-14
|
|
H2 2.392e-14 2.393e-14 -13.621 -13.621 0.000 28.41
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.095 -46.095 0.000 32.80
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 370 atm)
|
|
|
|
CH4(g) -22.05 -24.81 -2.75 CH4
|
|
CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490.
|
|
H2(g) -10.52 -13.62 -3.10 H2
|
|
H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145.
|
|
O2(g) -42.79 -46.09 -3.31 O2
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 415.02 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.57e-02 liters/mole
|
|
P * Vm / RT: 0.75540 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.61 4.056e+02 0.476 1.659e+01 1.753e+01 9.439e-01
|
|
H2O(g) 0.98 9.442e+00 0.131 3.816e-01 4.082e-01 2.662e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.477e+00 1.466e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.073 Charge balance
|
|
pe = 1.875 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1064
|
|
Density (g/cm3) = 1.00185
|
|
Volume (L) = 1.12690
|
|
Activity of water = 0.975
|
|
Ionic strength = 8.762e-04
|
|
Mass of water (kg) = 9.926e-01
|
|
Total alkalinity (eq/kg) = 2.156e-10
|
|
Total CO2 (mol/kg) = 1.477e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 415.02
|
|
Electrical balance (eq) = -2.140e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 99
|
|
Total H = 1.101960e+02
|
|
Total O = 5.802949e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 8.762e-04 8.448e-04 -3.057 -3.073 -0.016 0.00
|
|
OH- 9.387e-10 9.033e-10 -9.027 -9.044 -0.017 -4.29
|
|
H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44
|
|
C(-4) 7.185e-25
|
|
CH4 7.185e-25 7.186e-25 -24.144 -24.144 0.000 32.22
|
|
C(4) 1.477e+00
|
|
CO2 1.476e+00 1.476e+00 0.169 0.169 0.000 26.77
|
|
HCO3- 8.762e-04 8.437e-04 -3.057 -3.074 -0.016 24.51
|
|
CO3-2 1.186e-10 1.020e-10 -9.926 -9.991 -0.066 -3.47
|
|
H(0) 6.751e-14
|
|
H2 3.375e-14 3.376e-14 -13.472 -13.472 0.000 28.39
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.428 -46.428 0.000 32.69
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 415 atm)
|
|
|
|
CH4(g) -21.42 -24.14 -2.72 CH4
|
|
CO2(g) 2.00 0.17 -1.83 CO2 Pressure 405.6 atm, phi 0.476.
|
|
H2(g) -10.37 -13.47 -3.10 H2
|
|
H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131.
|
|
O2(g) -43.10 -46.43 -3.33 O2
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
WARNING: Numerical method failed, switching to numerical derivatives.
|
|
WARNING: Maximum iterations exceeded, 100
|
|
|
|
WARNING: Numerical method failed with this set of convergence parameters.
|
|
|
|
WARNING: Trying smaller step size, pe step size 10, 5 ...
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 468.56 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.29e-02 liters/mole
|
|
P * Vm / RT: 0.80922 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.66 4.578e+02 0.465 1.753e+01 1.848e+01 9.419e-01
|
|
H2O(g) 1.03 1.075e+01 0.119 4.082e-01 4.337e-01 2.547e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.536e+00 1.524e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.056 Charge balance
|
|
pe = 2.003 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1109
|
|
Density (g/cm3) = 1.00407
|
|
Volume (L) = 1.12934
|
|
Activity of water = 0.974
|
|
Ionic strength = 9.129e-04
|
|
Mass of water (kg) = 9.922e-01
|
|
Total alkalinity (eq/kg) = 2.159e-10
|
|
Total CO2 (mol/kg) = 1.536e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 468.56
|
|
Electrical balance (eq) = -2.142e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 15
|
|
Total H = 1.101451e+02
|
|
Total O = 5.812017e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.129e-04 8.797e-04 -3.040 -3.056 -0.016 0.00
|
|
OH- 9.339e-10 8.982e-10 -9.030 -9.047 -0.017 -4.08
|
|
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40
|
|
C(-4) 9.116e-26
|
|
CH4 9.116e-26 9.118e-26 -25.040 -25.040 0.000 32.22
|
|
C(4) 1.536e+00
|
|
CO2 1.535e+00 1.535e+00 0.186 0.186 0.000 27.44
|
|
HCO3- 9.129e-04 8.786e-04 -3.040 -3.056 -0.017 24.71
|
|
CO3-2 1.243e-10 1.067e-10 -9.905 -9.972 -0.067 -3.01
|
|
H(0) 3.855e-14
|
|
H2 1.928e-14 1.928e-14 -13.715 -13.715 0.000 28.38
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -45.982 -45.982 0.000 32.55
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 469 atm)
|
|
|
|
CH4(g) -22.36 -25.04 -2.68 CH4
|
|
CO2(g) 2.00 0.19 -1.82 CO2 Pressure 457.8 atm, phi 0.465.
|
|
H2(g) -10.61 -13.71 -3.10 H2
|
|
H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119.
|
|
O2(g) -42.62 -45.98 -3.36 O2
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 531.88 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 5.03e-02 liters/mole
|
|
P * Vm / RT: 0.87397 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.72 5.196e+02 0.456 1.848e+01 1.942e+01 9.412e-01
|
|
H2O(g) 1.09 1.224e+01 0.108 4.337e-01 4.575e-01 2.382e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.596e+00 1.583e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.036 Charge balance
|
|
pe = 2.016 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1160
|
|
Density (g/cm3) = 1.00643
|
|
Volume (L) = 1.13169
|
|
Activity of water = 0.973
|
|
Ionic strength = 9.553e-04
|
|
Mass of water (kg) = 9.917e-01
|
|
Total alkalinity (eq/kg) = 2.164e-10
|
|
Total CO2 (mol/kg) = 1.596e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 531.88
|
|
Electrical balance (eq) = -2.146e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 88
|
|
Total H = 1.100974e+02
|
|
Total O = 5.821395e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.553e-04 9.200e-04 -3.020 -3.036 -0.016 0.00
|
|
OH- 9.306e-10 8.943e-10 -9.031 -9.049 -0.017 -3.84
|
|
H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35
|
|
C(-4) 1.007e-25
|
|
CH4 1.007e-25 1.007e-25 -24.997 -24.997 0.000 32.22
|
|
C(4) 1.596e+00
|
|
CO2 1.595e+00 1.595e+00 0.203 0.203 0.000 28.20
|
|
HCO3- 9.553e-04 9.187e-04 -3.020 -3.037 -0.017 24.93
|
|
CO3-2 1.313e-10 1.124e-10 -9.882 -9.949 -0.068 -2.48
|
|
H(0) 3.757e-14
|
|
H2 1.878e-14 1.879e-14 -13.726 -13.726 0.000 28.35
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -46.007 -46.007 0.000 32.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 532 atm)
|
|
|
|
CH4(g) -22.37 -25.00 -2.63 CH4
|
|
CO2(g) 2.01 0.20 -1.80 CO2 Pressure 519.6 atm, phi 0.456.
|
|
H2(g) -10.63 -13.73 -3.10 H2
|
|
H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108.
|
|
O2(g) -42.62 -46.01 -3.39 O2
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 607.13 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.80e-02 liters/mole
|
|
P * Vm / RT: 0.95145 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.77 5.932e+02 0.452 1.942e+01 2.036e+01 9.425e-01
|
|
H2O(g) 1.14 1.396e+01 0.099 4.575e-01 4.791e-01 2.163e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.654e+00 1.640e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 3.015 Charge balance
|
|
pe = 11.385 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1219
|
|
Density (g/cm3) = 1.00895
|
|
Volume (L) = 1.13378
|
|
Activity of water = 0.972
|
|
Ionic strength = 1.005e-03
|
|
Mass of water (kg) = 9.913e-01
|
|
Total alkalinity (eq/kg) = 2.165e-10
|
|
Total CO2 (mol/kg) = 1.654e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 607.13
|
|
Electrical balance (eq) = -2.146e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.100542e+02
|
|
Total O = 5.830724e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.005e-03 9.667e-04 -2.998 -3.015 -0.017 0.00
|
|
OH- 9.289e-10 8.919e-10 -9.032 -9.050 -0.018 -3.57
|
|
H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.802 -99.802 0.000 32.22
|
|
C(4) 1.654e+00
|
|
CO2 1.653e+00 1.654e+00 0.218 0.218 0.000 29.06
|
|
HCO3- 1.005e-03 9.654e-04 -2.998 -3.015 -0.017 25.19
|
|
CO3-2 1.399e-10 1.194e-10 -9.854 -9.923 -0.069 -1.88
|
|
H(0) 7.051e-33
|
|
H2 3.525e-33 3.526e-33 -32.453 -32.453 0.000 28.33
|
|
O(0) 4.913e-09
|
|
O2 2.456e-09 2.457e-09 -8.610 -8.610 0.000 32.23
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 607 atm)
|
|
|
|
CH4(g) -97.23 -99.80 -2.58 CH4
|
|
CO2(g) 2.00 0.22 -1.79 CO2 Pressure 593.2 atm, phi 0.452.
|
|
H2(g) -29.35 -32.45 -3.10 H2
|
|
H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099.
|
|
O2(g) -5.18 -8.61 -3.43 O2
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 697.15 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.59e-02 liters/mole
|
|
P * Vm / RT: 1.04413 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.83 6.812e+02 0.452 2.036e+01 2.131e+01 9.472e-01
|
|
H2O(g) 1.20 1.592e+01 0.091 4.791e-01 4.980e-01 1.886e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.708e+00 1.693e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.991 Charge balance
|
|
pe = 11.408 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1289
|
|
Density (g/cm3) = 1.01163
|
|
Volume (L) = 1.13530
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.062e-03
|
|
Mass of water (kg) = 9.910e-01
|
|
Total alkalinity (eq/kg) = 2.161e-10
|
|
Total CO2 (mol/kg) = 1.708e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 697.15
|
|
Electrical balance (eq) = -2.141e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 23
|
|
Total H = 1.100164e+02
|
|
Total O = 5.839406e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.062e-03 1.022e-03 -2.974 -2.991 -0.017 0.00
|
|
OH- 9.291e-10 8.914e-10 -9.032 -9.050 -0.018 -3.25
|
|
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 18.22
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.816 -99.816 0.000 32.22
|
|
C(4) 1.708e+00
|
|
CO2 1.707e+00 1.708e+00 0.232 0.232 0.000 30.05
|
|
HCO3- 1.062e-03 1.020e-03 -2.974 -2.991 -0.018 25.48
|
|
CO3-2 1.507e-10 1.281e-10 -9.822 -9.893 -0.071 -1.19
|
|
H(0) 6.530e-33
|
|
H2 3.265e-33 3.266e-33 -32.486 -32.486 0.000 28.30
|
|
O(0) 4.914e-09
|
|
O2 2.457e-09 2.458e-09 -8.610 -8.609 0.000 32.03
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 697 atm)
|
|
|
|
CH4(g) -97.30 -99.82 -2.51 CH4
|
|
CO2(g) 2.00 0.23 -1.77 CO2 Pressure 681.2 atm, phi 0.452.
|
|
H2(g) -29.39 -32.49 -3.10 H2
|
|
H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091.
|
|
O2(g) -5.13 -8.61 -3.47 O2
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 805.91 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.39e-02 liters/mole
|
|
P * Vm / RT: 1.15550 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.90 7.877e+02 0.460 2.131e+01 2.226e+01 9.569e-01
|
|
H2O(g) 1.26 1.817e+01 0.085 4.980e-01 5.134e-01 1.541e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.752e+00 1.736e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.964 Charge balance
|
|
pe = 11.433 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1372
|
|
Density (g/cm3) = 1.01447
|
|
Volume (L) = 1.13580
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.132e-03
|
|
Mass of water (kg) = 9.907e-01
|
|
Total alkalinity (eq/kg) = 2.159e-10
|
|
Total CO2 (mol/kg) = 1.752e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 805.91
|
|
Electrical balance (eq) = -2.139e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 27
|
|
Total H = 1.099856e+02
|
|
Total O = 5.846488e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.132e-03 1.087e-03 -2.946 -2.964 -0.017 0.00
|
|
OH- 9.319e-10 8.932e-10 -9.031 -9.049 -0.018 -2.90
|
|
H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 18.15
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.836 -99.836 0.000 32.22
|
|
C(4) 1.752e+00
|
|
CO2 1.751e+00 1.752e+00 0.243 0.243 0.000 31.16
|
|
HCO3- 1.132e-03 1.085e-03 -2.946 -2.964 -0.018 25.81
|
|
CO3-2 1.643e-10 1.391e-10 -9.784 -9.857 -0.072 -0.41
|
|
H(0) 5.957e-33
|
|
H2 2.978e-33 2.979e-33 -32.526 -32.526 0.000 28.27
|
|
O(0) 4.916e-09
|
|
O2 2.458e-09 2.458e-09 -8.609 -8.609 0.000 31.81
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 806 atm)
|
|
|
|
CH4(g) -97.40 -99.84 -2.44 CH4
|
|
CO2(g) 1.99 0.24 -1.75 CO2 Pressure 787.7 atm, phi 0.460.
|
|
H2(g) -29.43 -32.53 -3.10 H2
|
|
H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085.
|
|
O2(g) -5.08 -8.61 -3.53 O2
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 939.21 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.21e-02 liters/mole
|
|
P * Vm / RT: 1.29076 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 2.96 9.185e+02 0.476 2.226e+01 2.324e+01 9.745e-01
|
|
H2O(g) 1.32 2.073e+01 0.080 5.134e-01 5.245e-01 1.114e-02
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.778e+00 1.762e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.933 Charge balance
|
|
pe = 11.462 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1473
|
|
Density (g/cm3) = 1.01752
|
|
Volume (L) = 1.13453
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.215e-03
|
|
Mass of water (kg) = 9.905e-01
|
|
Total alkalinity (eq/kg) = 2.151e-10
|
|
Total CO2 (mol/kg) = 1.778e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 939.21
|
|
Electrical balance (eq) = -2.130e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 29
|
|
Total H = 1.099633e+02
|
|
Total O = 5.850479e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.215e-03 1.167e-03 -2.915 -2.933 -0.018 0.00
|
|
OH- 9.378e-10 8.978e-10 -9.028 -9.047 -0.019 -2.49
|
|
H2O 5.551e+01 9.697e-01 1.744 -0.013 0.000 18.05
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.863 -99.863 0.000 32.22
|
|
C(4) 1.778e+00
|
|
CO2 1.777e+00 1.778e+00 0.250 0.250 0.000 32.44
|
|
HCO3- 1.215e-03 1.165e-03 -2.915 -2.934 -0.019 26.20
|
|
CO3-2 1.821e-10 1.535e-10 -9.740 -9.814 -0.074 0.49
|
|
H(0) 5.327e-33
|
|
H2 2.664e-33 2.664e-33 -32.575 -32.574 0.000 28.23
|
|
O(0) 4.917e-09
|
|
O2 2.458e-09 2.459e-09 -8.609 -8.609 0.000 31.55
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 939 atm)
|
|
|
|
CH4(g) -97.51 -99.86 -2.35 CH4
|
|
CO2(g) 1.98 0.25 -1.73 CO2 Pressure 918.5 atm, phi 0.476.
|
|
H2(g) -29.47 -32.57 -3.10 H2
|
|
H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080.
|
|
O2(g) -5.01 -8.61 -3.60 O2
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1106.10 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 4.04e-02 liters/mole
|
|
P * Vm / RT: 1.45815 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.03 1.082e+03 0.507 2.324e+01 2.424e+01 1.004e+00
|
|
H2O(g) 1.37 2.368e+01 0.077 5.245e-01 5.303e-01 5.798e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.774e+00 1.757e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.898 Charge balance
|
|
pe = 11.494 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1599
|
|
Density (g/cm3) = 1.02086
|
|
Volume (L) = 1.13033
|
|
Activity of water = 0.970
|
|
Ionic strength = 1.320e-03
|
|
Mass of water (kg) = 9.904e-01
|
|
Total alkalinity (eq/kg) = 2.147e-10
|
|
Total CO2 (mol/kg) = 1.774e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1106.10
|
|
Electrical balance (eq) = -2.126e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.099517e+02
|
|
Total O = 5.849045e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.320e-03 1.266e-03 -2.879 -2.898 -0.018 0.00
|
|
OH- 9.479e-10 9.062e-10 -9.023 -9.043 -0.020 -2.01
|
|
H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 17.94
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.898 -99.898 0.000 32.22
|
|
C(4) 1.774e+00
|
|
CO2 1.773e+00 1.774e+00 0.249 0.249 0.000 33.90
|
|
HCO3- 1.320e-03 1.264e-03 -2.879 -2.898 -0.019 26.64
|
|
CO3-2 2.061e-10 1.729e-10 -9.686 -9.762 -0.076 1.53
|
|
H(0) 4.638e-33
|
|
H2 2.319e-33 2.320e-33 -32.635 -32.635 0.000 28.19
|
|
O(0) 4.917e-09
|
|
O2 2.459e-09 2.459e-09 -8.609 -8.609 0.000 31.26
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 1106 atm)
|
|
|
|
CH4(g) -97.65 -99.90 -2.24 CH4
|
|
CO2(g) 1.95 0.25 -1.70 CO2 Pressure 1082.4 atm, phi 0.507.
|
|
H2(g) -29.53 -32.63 -3.10 H2
|
|
H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077.
|
|
O2(g) -4.93 -8.61 -3.68 O2
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using gas phase 1.
|
|
Using temperature 4.
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
1.000e+00 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CO2 1.00000
|
|
|
|
Relative
|
|
Element moles
|
|
C 1.00000
|
|
O 2.00000
|
|
|
|
-----------------------------------Gas phase-----------------------------------
|
|
|
|
Total pressure: 1321.81 atmospheres (Peng-Robinson calculation)
|
|
Gas volume: 1.00e+00 liters
|
|
Molar volume: 3.87e-02 liters/mole
|
|
P * Vm / RT: 1.67152 (Compressibility Factor Z)
|
|
|
|
Moles in gas
|
|
----------------------------------
|
|
Component log P P phi Initial Final Delta
|
|
|
|
CO2(g) 3.11 1.295e+03 0.562 2.424e+01 2.530e+01 1.053e+00
|
|
H2O(g) 1.43 2.709e+01 0.076 5.303e-01 5.292e-01 -1.129e-03
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 1.720e+00 1.704e+00
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 2.856 Charge balance
|
|
pe = 11.532 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 100 oC) = 1762
|
|
Density (g/cm3) = 1.02462
|
|
Volume (L) = 1.12136
|
|
Activity of water = 0.971
|
|
Ionic strength = 1.456e-03
|
|
Mass of water (kg) = 9.904e-01
|
|
Total alkalinity (eq/kg) = 2.133e-10
|
|
Total CO2 (mol/kg) = 1.720e+00
|
|
Temperature (deg C) = 100.00
|
|
Pressure (atm) = 1321.81
|
|
Electrical balance (eq) = -2.112e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 39
|
|
Total H = 1.099540e+02
|
|
Total O = 5.838493e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.456e-03 1.394e-03 -2.837 -2.856 -0.019 0.00
|
|
OH- 9.640e-10 9.201e-10 -9.016 -9.036 -0.020 -1.46
|
|
H2O 5.551e+01 9.707e-01 1.744 -0.013 0.000 17.81
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -99.947 -99.947 0.000 32.22
|
|
C(4) 1.720e+00
|
|
CO2 1.719e+00 1.720e+00 0.235 0.235 0.000 35.61
|
|
HCO3- 1.456e-03 1.392e-03 -2.837 -2.856 -0.020 27.16
|
|
CO3-2 2.402e-10 2.002e-10 -9.620 -9.699 -0.079 2.74
|
|
H(0) 3.883e-33
|
|
H2 1.942e-33 1.942e-33 -32.712 -32.712 0.000 28.14
|
|
O(0) 4.917e-09
|
|
O2 2.459e-09 2.459e-09 -8.609 -8.609 0.000 30.92
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(373 K, 1322 atm)
|
|
|
|
CH4(g) -97.83 -99.95 -2.11 CH4
|
|
CO2(g) 1.91 0.24 -1.68 CO2 Pressure 1294.7 atm, phi 0.562.
|
|
H2(g) -29.61 -32.71 -3.10 H2
|
|
H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076.
|
|
O2(g) -4.83 -8.61 -3.78 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 5.
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End of Run after 0.22 Seconds.
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