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813 lines
38 KiB
Plaintext
813 lines
38 KiB
Plaintext
Input file: ..\examples\ex3
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Output file: ex3.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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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
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SOLUTION 1 Pure water
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pH 7.0
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temp 25.0
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EQUILIBRIUM_PHASES
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CO2(g) -2.0
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Calcite 0.0
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SAVE solution 1
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END
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-----
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TITLE
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-----
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Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1. Pure water
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Pure water
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----------------------------Description of solution----------------------------
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pH = 7.000
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pe = 4.000
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Specific Conductance (uS/cm, 25 oC) = 0
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Density (g/cm3) = 0.99704
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Volume (L) = 1.00297
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Activity of water = 1.000
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Ionic strength = 1.007e-007
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 1.217e-009
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Total carbon (mol/kg) = 0.000e+000
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Total CO2 (mol/kg) = 0.000e+000
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -1.217e-009
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
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Iterations = 0
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Total H = 1.110124e+002
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Total O = 5.550622e+001
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14
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H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00
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H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07
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H(0) 1.416e-025
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H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61
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O(0) 0.000e+000
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O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log K(298 K, 1 atm)
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H2(g) -22.05 -25.15 -3.10 H2
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H2O(g) -1.50 0.00 1.50 H2O
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O2(g) -39.19 -42.08 -2.89 O2
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-----------------------------------------
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Beginning of batch-reaction calculations.
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-----------------------------------------
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Reaction step 1.
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Using solution 1. Pure water
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Using pure phase assemblage 1.
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-------------------------------Phase assemblage--------------------------------
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Moles in assemblage
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Phase SI log IAP log K(T, P) Initial Final Delta
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CO2(g) -2.00 -3.46 -1.46 1.000e+001 9.998e+000 -1.993e-003
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Calcite 0.00 -8.48 -8.48 1.000e+001 9.998e+000 -1.657e-003
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 3.650e-003 3.650e-003
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Ca 1.657e-003 1.657e-003
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----------------------------Description of solution----------------------------
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pH = 7.292 Charge balance
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pe = -1.570 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 308
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Density (g/cm3) = 0.99726
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Volume (L) = 1.00318
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Activity of water = 1.000
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Ionic strength = 4.858e-003
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 3.313e-003
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Total CO2 (mol/kg) = 3.650e-003
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -1.217e-009
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 17
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Total H = 1.110124e+002
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Total O = 5.551517e+001
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 2.137e-007 1.981e-007 -6.670 -6.703 -0.033 -4.07
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H+ 5.467e-008 5.109e-008 -7.262 -7.292 -0.029 0.00
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H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
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C(-4) 1.422e-025
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CH4 1.422e-025 1.423e-025 -24.847 -24.847 0.000 32.22
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C(4) 3.650e-003
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HCO3- 3.245e-003 3.017e-003 -2.489 -2.520 -0.032 24.64
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CO2 3.462e-004 3.466e-004 -3.461 -3.460 0.000 30.26
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CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70
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CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60
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CO3-2 3.707e-006 2.770e-006 -5.431 -5.558 -0.127 -4.22
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Ca 1.657e-003
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Ca+2 1.602e-003 1.196e-003 -2.795 -2.922 -0.127 -18.02
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CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70
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CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60
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CaOH+ 4.187e-009 3.885e-009 -8.378 -8.411 -0.032 (0)
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H(0) 5.085e-015
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H2 2.543e-015 2.546e-015 -14.595 -14.594 0.000 28.61
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O(0) 0.000e+000
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O2 0.000e+000 0.000e+000 -63.192 -63.192 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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Aragonite -0.14 -8.48 -8.34 CaCO3
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Calcite 0.00 -8.48 -8.48 CaCO3
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CH4(g) -22.00 -24.85 -2.84 CH4
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CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
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H2(g) -11.49 -14.59 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O
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O2(g) -60.30 -63.19 -2.89 O2
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------------------
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End of simulation.
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------------------------------------
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Reading input data for simulation 2.
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------------------------------------
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TITLE Example 3, part B.--Definition of seawater.
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SOLUTION 2 Seawater
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units ppm
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pH 8.22
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pe 8.451
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density 1.023
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temp 25.0
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Ca 412.3
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Mg 1291.8
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Na 10768.0
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K 399.1
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Si 4.28
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Cl 19353.0
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Alkalinity 141.682 as HCO3
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S(6) 2712.0
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END
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-----
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TITLE
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-----
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Example 3, part B.--Definition of seawater.
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 2. Seawater
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Alkalinity 2.406e-003 2.406e-003
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Ca 1.066e-002 1.066e-002
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Cl 5.657e-001 5.657e-001
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K 1.058e-002 1.058e-002
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Mg 5.507e-002 5.507e-002
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Na 4.854e-001 4.854e-001
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S(6) 2.926e-002 2.926e-002
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Si 7.382e-005 7.382e-005
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----------------------------Description of solution----------------------------
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pH = 8.220
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pe = 8.451
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Specific Conductance (uS/cm, 25 oC) = 53257
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Density (g/cm3) = 1.02327
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Volume (L) = 1.01472
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Activity of water = 0.981
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Ionic strength = 6.745e-001
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Mass of water (kg) = 1.000e+000
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Total carbon (mol/kg) = 2.257e-003
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Total CO2 (mol/kg) = 2.257e-003
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Temperature (deg C) = 25.00
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Electrical balance (eq) = 7.967e-004
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
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Iterations = 7
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Total H = 1.110148e+002
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Total O = 5.563032e+001
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63
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H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00
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H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07
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C(4) 2.257e-003
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HCO3- 1.238e-003 8.360e-004 -2.907 -3.078 -0.170 27.87
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NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41
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MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82
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MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09
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CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
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CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.33
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CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
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NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78
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CO2 9.888e-006 1.155e-005 -5.005 -4.937 0.067 30.26
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Ca 1.066e-002
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Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.69
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CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
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CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
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CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
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CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0)
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CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
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Cl 5.657e-001
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Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79
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H(0) 5.515e-037
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H2 2.758e-037 3.221e-037 -36.559 -36.492 0.067 28.61
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K 1.058e-002
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K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66
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KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
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Mg 5.507e-002
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Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41
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MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
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MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82
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MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09
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MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0)
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Na 4.854e-001
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Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58
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NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
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NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41
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NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78
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NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0)
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O(0) 6.615e-020
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O2 3.308e-020 3.863e-020 -19.480 -19.413 0.067 30.40
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S(6) 2.926e-002
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SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99
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MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
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NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
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CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
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KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
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HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96
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CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
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Si 7.382e-005
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H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08
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H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72
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H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0)
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log K(298 K, 1 atm)
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Anhydrite -0.92 -5.20 -4.28 CaSO4
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Aragonite 0.53 -7.80 -8.34 CaCO3
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Calcite 0.68 -7.80 -8.48 CaCO3
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Chalcedony -0.52 -4.07 -3.55 SiO2
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Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
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CO2(g) -3.48 -4.94 -1.46 CO2
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Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2
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Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
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H2(g) -33.39 -36.49 -3.10 H2
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H2O(g) -1.51 -0.01 1.50 H2O
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Halite -2.48 -0.91 1.57 NaCl
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O2(g) -16.52 -19.41 -2.89 O2
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Quartz -0.09 -4.07 -3.98 SiO2
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Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
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Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
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SiO2(a) -1.35 -4.07 -2.71 SiO2
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Sylvite -3.54 -2.64 0.90 KCl
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Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
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------------------
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End of simulation.
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------------------
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------------------------------------
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Reading input data for simulation 3.
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------------------------------------
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TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater.
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MIX 1
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1 0.7
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2 0.3
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SAVE solution 3
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END
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-----
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TITLE
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-----
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Example 3, part C.--Mix 70% groundwater, 30% seawater.
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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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Using mix 1.
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Mixture 1.
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7.000e-001 Solution 1 Solution after simulation 1.
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3.000e-001 Solution 2 Seawater
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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C 3.232e-003 3.232e-003
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Ca 4.358e-003 4.358e-003
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Cl 1.697e-001 1.697e-001
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K 3.173e-003 3.173e-003
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Mg 1.652e-002 1.652e-002
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Na 1.456e-001 1.456e-001
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S 8.777e-003 8.777e-003
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Si 2.215e-005 2.215e-005
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----------------------------Description of solution----------------------------
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pH = 7.263 Charge balance
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pe = 10.530 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 18711
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Density (g/cm3) = 1.00526
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Volume (L) = 1.00651
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Activity of water = 0.994
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Ionic strength = 2.085e-001
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 3.041e-003
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Total CO2 (mol/kg) = 3.232e-003
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Temperature (deg C) = 25.00
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Electrical balance (eq) = 2.390e-004
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
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Iterations = 15
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Total H = 1.110132e+002
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Total O = 5.554972e+001
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 2.622e-007 1.845e-007 -6.581 -6.734 -0.153 -3.48
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H+ 6.852e-008 5.454e-008 -7.164 -7.263 -0.099 0.00
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H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
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C(-4) 0.000e+000
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CH4 0.000e+000 0.000e+000 -121.637 -121.616 0.021 32.22
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C(4) 3.232e-003
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HCO3- 2.374e-003 1.765e-003 -2.625 -2.753 -0.129 25.77
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NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41
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CO2 2.075e-004 2.177e-004 -3.683 -3.662 0.021 30.26
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MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72
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CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88
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MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09
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CO3-2 4.964e-006 1.518e-006 -5.304 -5.819 -0.515 -2.44
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CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60
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NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26
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Ca 4.358e-003
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Ca+2 3.978e-003 1.264e-003 -2.400 -2.898 -0.498 -17.20
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CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50
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CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88
|
|
CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60
|
|
CaOH+ 5.133e-009 3.823e-009 -8.290 -8.418 -0.128 (0)
|
|
CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0)
|
|
Cl 1.697e-001
|
|
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
|
|
H(0) 3.491e-039
|
|
H2 1.745e-039 1.831e-039 -38.758 -38.737 0.021 28.61
|
|
K 3.173e-003
|
|
K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35
|
|
KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0)
|
|
Mg 1.652e-002
|
|
Mg+2 1.461e-002 4.966e-003 -1.835 -2.304 -0.469 -20.91
|
|
MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84
|
|
MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72
|
|
MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09
|
|
MgOH+ 4.311e-007 3.286e-007 -6.365 -6.483 -0.118 (0)
|
|
Na 1.456e-001
|
|
Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95
|
|
NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22
|
|
NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41
|
|
NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26
|
|
NaOH 1.889e-018 1.982e-018 -17.724 -17.703 0.021 (0)
|
|
O(0) 2.342e-015
|
|
O2 1.171e-015 1.229e-015 -14.931 -14.911 0.021 30.40
|
|
S(-2) 0.000e+000
|
|
HS- 0.000e+000 0.000e+000 -118.600 -118.752 -0.153 21.00
|
|
H2S 0.000e+000 0.000e+000 -119.095 -119.074 0.021 37.16
|
|
S-2 0.000e+000 0.000e+000 -123.875 -124.407 -0.532 (0)
|
|
S(6) 8.777e-003
|
|
SO4-2 5.501e-003 1.584e-003 -2.260 -2.800 -0.541 15.62
|
|
MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84
|
|
NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22
|
|
CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50
|
|
KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0)
|
|
HSO4- 1.128e-008 8.399e-009 -7.948 -8.076 -0.128 40.66
|
|
CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0)
|
|
Si 2.215e-005
|
|
H4SiO4 2.206e-005 2.314e-005 -4.656 -4.636 0.021 52.08
|
|
H3SiO4- 8.749e-008 6.257e-008 -7.058 -7.204 -0.146 28.37
|
|
H2SiO4-2 2.553e-013 7.804e-014 -12.593 -13.108 -0.515 (0)
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Anhydrite -1.42 -5.70 -4.28 CaSO4
|
|
Aragonite -0.38 -8.72 -8.34 CaCO3
|
|
Calcite -0.24 -8.72 -8.48 CaCO3
|
|
CH4(g) -118.77 -121.62 -2.84 CH4
|
|
Chalcedony -1.08 -4.63 -3.55 SiO2
|
|
Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4
|
|
CO2(g) -2.20 -3.66 -1.46 CO2
|
|
Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2
|
|
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
|
|
H2(g) -35.64 -38.74 -3.10 H2
|
|
H2O(g) -1.51 -0.00 1.50 H2O
|
|
H2S(g) -118.02 -126.02 -7.99 H2S
|
|
Halite -3.46 -1.89 1.57 NaCl
|
|
O2(g) -12.02 -14.91 -2.89 O2
|
|
Quartz -0.65 -4.63 -3.98 SiO2
|
|
Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O
|
|
Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O
|
|
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
|
Sulfur -88.37 -83.49 4.88 S
|
|
Sylvite -4.47 -3.57 0.90 KCl
|
|
Talc -3.26 18.14 21.40 Mg3Si4O10(OH)2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 4.
|
|
------------------------------------
|
|
|
|
TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
|
EQUILIBRIUM_PHASES 1
|
|
Calcite 0.0
|
|
Dolomite 0.0
|
|
USE solution 3
|
|
END
|
|
-----
|
|
TITLE
|
|
-----
|
|
|
|
Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
|
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
Using solution 3. Solution after simulation 3.
|
|
Using pure phase assemblage 1.
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.561e-002
|
|
Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.853e-003
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 3.139e-003 3.139e-003
|
|
Ca 1.212e-002 1.212e-002
|
|
Cl 1.697e-001 1.697e-001
|
|
K 3.173e-003 3.173e-003
|
|
Mg 8.667e-003 8.667e-003
|
|
Na 1.456e-001 1.456e-001
|
|
S 8.777e-003 8.777e-003
|
|
Si 2.215e-005 2.215e-005
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 7.083 Charge balance
|
|
pe = 10.793 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 18770
|
|
Density (g/cm3) = 1.00534
|
|
Volume (L) = 1.00654
|
|
Activity of water = 0.994
|
|
Ionic strength = 2.090e-001
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 2.855e-003
|
|
Total CO2 (mol/kg) = 3.139e-003
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = 2.390e-004
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
|
Iterations = 5
|
|
Total H = 1.110132e+002
|
|
Total O = 5.554944e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 1.733e-007 1.219e-007 -6.761 -6.914 -0.153 -3.48
|
|
H+ 1.037e-007 8.253e-008 -6.984 -7.083 -0.099 0.00
|
|
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -122.148 -122.127 0.021 32.22
|
|
C(4) 3.139e-003
|
|
HCO3- 2.235e-003 1.662e-003 -2.651 -2.779 -0.129 25.77
|
|
NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41
|
|
CO2 2.956e-004 3.102e-004 -3.529 -3.508 0.021 30.26
|
|
CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88
|
|
MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72
|
|
CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60
|
|
CO3-2 3.091e-006 9.443e-007 -5.510 -6.025 -0.515 -2.44
|
|
MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09
|
|
NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26
|
|
Ca 1.212e-002
|
|
Ca+2 1.105e-002 3.508e-003 -1.957 -2.455 -0.498 -17.20
|
|
CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50
|
|
CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88
|
|
CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60
|
|
CaOH+ 9.416e-009 7.012e-009 -8.026 -8.154 -0.128 (0)
|
|
CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0)
|
|
Cl 1.697e-001
|
|
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
|
|
H(0) 2.380e-039
|
|
H2 1.190e-039 1.248e-039 -38.925 -38.904 0.021 28.61
|
|
K 3.173e-003
|
|
K+ 3.139e-003 2.224e-003 -2.503 -2.653 -0.150 9.35
|
|
KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0)
|
|
Mg 8.667e-003
|
|
Mg+2 7.650e-003 2.598e-003 -2.116 -2.585 -0.469 -20.91
|
|
MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84
|
|
MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72
|
|
MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09
|
|
MgOH+ 1.491e-007 1.136e-007 -6.827 -6.944 -0.118 (0)
|
|
Na 1.456e-001
|
|
Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95
|
|
NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22
|
|
NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41
|
|
NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26
|
|
NaOH 1.248e-018 1.309e-018 -17.904 -17.883 0.021 (0)
|
|
O(0) 5.038e-015
|
|
O2 2.519e-015 2.643e-015 -14.599 -14.578 0.021 30.40
|
|
S(-2) 0.000e+000
|
|
HS- 0.000e+000 0.000e+000 -119.073 -119.226 -0.153 21.00
|
|
H2S 0.000e+000 0.000e+000 -119.389 -119.368 0.021 37.16
|
|
S-2 0.000e+000 0.000e+000 -124.528 -125.061 -0.533 (0)
|
|
S(6) 8.777e-003
|
|
SO4-2 5.654e-003 1.627e-003 -2.248 -2.789 -0.541 15.62
|
|
NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22
|
|
CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50
|
|
MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84
|
|
KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0)
|
|
HSO4- 1.753e-008 1.305e-008 -7.756 -7.884 -0.128 40.66
|
|
CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0)
|
|
Si 2.215e-005
|
|
H4SiO4 2.209e-005 2.318e-005 -4.656 -4.635 0.021 52.08
|
|
H3SiO4- 5.791e-008 4.141e-008 -7.237 -7.383 -0.146 28.38
|
|
H2SiO4-2 1.117e-013 3.413e-014 -12.952 -13.467 -0.515 (0)
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Anhydrite -0.97 -5.24 -4.28 CaSO4
|
|
Aragonite -0.14 -8.48 -8.34 CaCO3
|
|
Calcite 0.00 -8.48 -8.48 CaCO3
|
|
CH4(g) -119.28 -122.13 -2.84 CH4
|
|
Chalcedony -1.08 -4.63 -3.55 SiO2
|
|
Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4
|
|
CO2(g) -2.05 -3.51 -1.46 CO2
|
|
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
|
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O
|
|
H2(g) -35.80 -38.90 -3.10 H2
|
|
H2O(g) -1.51 -0.00 1.50 H2O
|
|
H2S(g) -118.32 -126.31 -7.99 H2S
|
|
Halite -3.46 -1.89 1.57 NaCl
|
|
O2(g) -11.69 -14.58 -2.89 O2
|
|
Quartz -0.65 -4.63 -3.98 SiO2
|
|
Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O
|
|
Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O
|
|
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
|
Sulfur -88.50 -83.61 4.88 S
|
|
Sylvite -4.47 -3.57 0.90 KCl
|
|
Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 5.
|
|
------------------------------------
|
|
|
|
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
|
|
EQUILIBRIUM_PHASES 2
|
|
Calcite 0.0
|
|
USE solution 3
|
|
END
|
|
-----
|
|
TITLE
|
|
-----
|
|
|
|
Example 3, part E.--Equilibrate mixture with calcite only.
|
|
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
Using solution 3. Solution after simulation 3.
|
|
Using pure phase assemblage 2.
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -8.465e-005
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
C 3.317e-003 3.317e-003
|
|
Ca 4.443e-003 4.442e-003
|
|
Cl 1.697e-001 1.697e-001
|
|
K 3.173e-003 3.173e-003
|
|
Mg 1.652e-002 1.652e-002
|
|
Na 1.456e-001 1.456e-001
|
|
S 8.777e-003 8.777e-003
|
|
Si 2.215e-005 2.215e-005
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 7.472 Charge balance
|
|
pe = 10.405 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 18719
|
|
Density (g/cm3) = 1.00526
|
|
Volume (L) = 1.00652
|
|
Activity of water = 0.994
|
|
Ionic strength = 2.087e-001
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 3.210e-003
|
|
Total CO2 (mol/kg) = 3.317e-003
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = 2.390e-004
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
|
Iterations = 5
|
|
Total H = 1.110132e+002
|
|
Total O = 5.554997e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 4.242e-007 2.984e-007 -6.372 -6.525 -0.153 -3.48
|
|
H+ 4.237e-008 3.372e-008 -7.373 -7.472 -0.099 0.00
|
|
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
|
|
C(-4) 0.000e+000
|
|
CH4 0.000e+000 0.000e+000 -122.496 -122.475 0.021 32.22
|
|
C(4) 3.317e-003
|
|
HCO3- 2.489e-003 1.851e-003 -2.604 -2.733 -0.129 25.77
|
|
NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41
|
|
MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72
|
|
CO2 1.345e-004 1.411e-004 -3.871 -3.850 0.021 30.26
|
|
CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88
|
|
MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09
|
|
CO3-2 8.421e-006 2.574e-006 -5.075 -5.589 -0.515 -2.44
|
|
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60
|
|
NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26
|
|
Ca 4.443e-003
|
|
Ca+2 4.052e-003 1.287e-003 -2.392 -2.890 -0.498 -17.20
|
|
CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50
|
|
CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88
|
|
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60
|
|
CaOH+ 8.456e-009 6.297e-009 -8.073 -8.201 -0.128 (0)
|
|
CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0)
|
|
Cl 1.697e-001
|
|
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
|
|
H(0) 2.373e-039
|
|
H2 1.186e-039 1.245e-039 -38.926 -38.905 0.021 28.61
|
|
K 3.173e-003
|
|
K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35
|
|
KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0)
|
|
Mg 1.652e-002
|
|
Mg+2 1.460e-002 4.961e-003 -1.836 -2.304 -0.469 -20.91
|
|
MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84
|
|
MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72
|
|
MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09
|
|
MgOH+ 6.968e-007 5.311e-007 -6.157 -6.275 -0.118 (0)
|
|
Na 1.456e-001
|
|
Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95
|
|
NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22
|
|
NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41
|
|
NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26
|
|
NaOH 3.054e-018 3.204e-018 -17.515 -17.494 0.021 (0)
|
|
O(0) 5.068e-015
|
|
O2 2.534e-015 2.659e-015 -14.596 -14.575 0.021 30.40
|
|
S(-2) 0.000e+000
|
|
HS- 0.000e+000 0.000e+000 -119.479 -119.632 -0.153 21.00
|
|
H2S 0.000e+000 0.000e+000 -120.183 -120.163 0.021 37.16
|
|
S-2 0.000e+000 0.000e+000 -124.546 -125.078 -0.532 (0)
|
|
S(6) 8.777e-003
|
|
SO4-2 5.498e-003 1.583e-003 -2.260 -2.801 -0.541 15.62
|
|
MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84
|
|
NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22
|
|
CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50
|
|
KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0)
|
|
HSO4- 6.968e-009 5.189e-009 -8.157 -8.285 -0.128 40.66
|
|
CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0)
|
|
Si 2.215e-005
|
|
H4SiO4 2.201e-005 2.309e-005 -4.657 -4.637 0.021 52.08
|
|
H3SiO4- 1.412e-007 1.010e-007 -6.850 -6.996 -0.146 28.37
|
|
H2SiO4-2 6.664e-013 2.037e-013 -12.176 -12.691 -0.515 (0)
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Anhydrite -1.41 -5.69 -4.28 CaSO4
|
|
Aragonite -0.14 -8.48 -8.34 CaCO3
|
|
Calcite 0.00 -8.48 -8.48 CaCO3
|
|
CH4(g) -119.63 -122.47 -2.84 CH4
|
|
Chalcedony -1.08 -4.63 -3.55 SiO2
|
|
Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4
|
|
CO2(g) -2.39 -3.85 -1.46 CO2
|
|
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2
|
|
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
|
|
H2(g) -35.80 -38.90 -3.10 H2
|
|
H2O(g) -1.51 -0.00 1.50 H2O
|
|
H2S(g) -119.11 -127.10 -7.99 H2S
|
|
Halite -3.46 -1.89 1.57 NaCl
|
|
O2(g) -11.68 -14.58 -2.89 O2
|
|
Quartz -0.65 -4.63 -3.98 SiO2
|
|
Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O
|
|
Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O
|
|
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
|
Sulfur -89.29 -84.41 4.88 S
|
|
Sylvite -4.47 -3.57 0.90 KCl
|
|
Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 6.
|
|
------------------------------------
|
|
|
|
-------------------------------
|
|
End of Run after 0.574 Seconds.
|
|
-------------------------------
|
|
|