mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
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466 lines
14 KiB
Plaintext
466 lines
14 KiB
Plaintext
Input file: ../examples/ex13b
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Output file: ex13b.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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GAS_BINARY_PARAMETERS
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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MEAN_GAMMAS
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
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Explicit definition of first-order exchange factors.
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SOLUTION 0 # 1 mmol/l NaCl
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units mmol/l
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pH 7.0
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pe 13.0 O2(g) -0.7
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Na 1.0 # Na has Retardation = 2
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Cl 1.0 # Cl has Retardation = 1, stagnant exchange
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N(5) 1.0 # NO3 is conservative
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END
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-----
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TITLE
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-----
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Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
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Explicit definition of first-order exchange factors.
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 0.
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Cl 1.000e-03 1.000e-03
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N(5) 1.000e-03 1.000e-03
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Na 1.000e-03 1.000e-03
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----------------------------Description of solution----------------------------
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pH = 7.000
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pe = 13.622 Equilibrium with O2(g)
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Specific Conductance (µS/cm, 25°C) = 191
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Density (g/cm³) = 0.99712
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Volume (L) = 1.00302
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Viscosity (mPa s) = 0.89024
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Activity of water = 1.000
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Ionic strength (mol/kgw) = 1.500e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.516e-09
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Temperature (°C) = 25.00
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Electrical balance (eq) = -1.000e-03
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
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Iterations = 3
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Total H = 1.110124e+02
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Total O = 5.550973e+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- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
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H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
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H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
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Cl 1.000e-03
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Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
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HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
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H(0) 0.000e+00
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H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
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N(5) 1.000e-03
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NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
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Na 1.000e-03
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Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
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O(0) 5.110e-04
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O2 2.555e-04 2.556e-04 -3.593 -3.592 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) -41.29 -44.39 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O
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Halite -7.61 -6.04 1.57 NaCl
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O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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------------------
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End of simulation.
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------------------------------------
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Reading input data for simulation 2.
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SOLUTION 1-41 # Column with KNO3
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units mmol/l
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pH 7.0
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pe 13.0 O2(g) -0.7
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K 1.0
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N(5) 1.0
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EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
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K+ + X- = KX
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log_k 0.0
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gamma 3.5 0.015
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EXCHANGE 1-41
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equilibrate 1
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X 1.e-3
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END
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-------------------------------------------
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Beginning of initial solution calculations.
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Initial solution 1.
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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K 1.000e-03 1.000e-03
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N(5) 1.000e-03 1.000e-03
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----------------------------Description of solution----------------------------
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pH = 7.000
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pe = 13.622 Equilibrium with O2(g)
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Specific Conductance (µS/cm, 25°C) = 141
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Density (g/cm³) = 0.99711
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Volume (L) = 1.00301
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Viscosity (mPa s) = 0.89011
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Activity of water = 1.000
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Ionic strength (mol/kgw) = 1.000e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.450e-09
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Temperature (°C) = 25.00
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Electrical balance (eq) = -1.450e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 3
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Total H = 1.110124e+02
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Total O = 5.550973e+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- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 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) 0.000e+00
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H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
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K 1.000e-03
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K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
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N(5) 1.000e-03
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NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
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O(0) 5.111e-04
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O2 2.555e-04 2.556e-04 -3.593 -3.592 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) -41.29 -44.39 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O
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O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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-------------------------------------------------------
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Beginning of initial exchange-composition calculations.
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-------------------------------------------------------
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Exchange 1.
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X 1.000e-03 mol
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Equiv- Equivalent Log
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Species Moles alents Fraction Gamma
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KX 1.000e-03 1.000e-03 1.000e+00 -0.016
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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.
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Using exchange 1. Exchange assemblage after simulation 2.
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-----------------------------Exchange composition------------------------------
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X 1.000e-03 mol
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Equiv- Equivalent Log
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Species Moles alents Fraction Gamma
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KX 1.000e-03 1.000e-03 1.000e+00 -0.016
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NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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K 1.000e-03 1.000e-03
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N 1.000e-03 1.000e-03
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----------------------------Description of solution----------------------------
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pH = 7.000 Charge balance
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pe = 13.622 Adjusted to redox equilibrium
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Specific Conductance (µS/cm, 25°C) = 141
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Density (g/cm³) = 0.99711
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Volume (L) = 1.00301
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Viscosity (mPa s) = 0.89011
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Activity of water = 1.000
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Ionic strength (mol/kgw) = 1.000e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.450e-09
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Temperature (°C) = 25.00
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Electrical balance (eq) = -1.450e-09
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 0
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Total H = 1.110124e+02
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Total O = 5.550973e+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- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 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) 0.000e+00
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H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
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K 1.000e-03
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K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
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N(-3) 0.000e+00
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NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
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NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
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N(0) 1.351e-19
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N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
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N(3) 2.120e-16
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NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
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N(5) 1.000e-03
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NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
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O(0) 5.111e-04
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O2 2.555e-04 2.556e-04 -3.593 -3.592 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) -41.29 -44.39 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O
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N2(g) -15.99 -19.17 -3.18 N2
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NH3(g) -66.95 -65.16 1.80 NH3
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O2(g) -0.70 -3.59 -2.89 O2
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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------------------
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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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PRINT
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reset false
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status false
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MIX 1
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1 .93038
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22 .06962
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MIX 2
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2 .93038
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23 .06962
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MIX 3
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3 .93038
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24 .06962
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MIX 4
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4 .93038
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25 .06962
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MIX 5
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5 .93038
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26 .06962
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MIX 6
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6 .93038
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27 .06962
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MIX 7
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7 .93038
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28 .06962
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MIX 8
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8 .93038
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29 .06962
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MIX 9
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9 .93038
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30 .06962
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MIX 10
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10 .93038
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31 .06962
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MIX 11
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11 .93038
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32 .06962
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MIX 12
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12 .93038
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33 .06962
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MIX 13
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13 .93038
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34 .06962
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MIX 14
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14 .93038
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35 .06962
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MIX 15
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15 .93038
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36 .06962
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MIX 16
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16 .93038
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37 .06962
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MIX 17
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17 .93038
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38 .06962
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MIX 18
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18 .93038
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39 .06962
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MIX 19
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19 .93038
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40 .06962
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MIX 20
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20 .93038
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41 .06962
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MIX 22
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1 .20886
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22 .79114
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MIX 23
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2 .20886
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23 .79114
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MIX 24
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3 .20886
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24 .79114
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MIX 25
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4 .20886
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25 .79114
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MIX 26
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5 .20886
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26 .79114
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MIX 27
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6 .20886
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27 .79114
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MIX 28
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7 .20886
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28 .79114
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MIX 29
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8 .20886
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29 .79114
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MIX 30
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9 .20886
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30 .79114
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MIX 31
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10 .20886
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31 .79114
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MIX 32
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11 .20886
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32 .79114
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MIX 33
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12 .20886
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33 .79114
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MIX 34
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13 .20886
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34 .79114
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MIX 35
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14 .20886
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35 .79114
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MIX 36
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15 .20886
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36 .79114
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MIX 37
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16 .20886
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37 .79114
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MIX 38
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17 .20886
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38 .79114
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MIX 39
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18 .20886
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39 .79114
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MIX 40
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19 .20886
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40 .79114
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MIX 41
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20 .20886
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41 .79114
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TRANSPORT
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cells 20
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shifts 5
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flow_direction forward
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time_step 3600
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boundary_conditions flux flux
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diffusion_coefficient 0.0
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lengths 0.1
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dispersivities 0.015
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stagnant 1
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END
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WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
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WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
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WARNING:
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Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
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SOLUTION 0 # Original solution reenters
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units mmol/l
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pH 7.0
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pe 13.0 O2(g) -0.7
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K 1.0
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N(5) 1.0
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END
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SELECTED_OUTPUT
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file ex13b.sel
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reset false
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distance true
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solution
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USER_PUNCH
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headings Cl_mmol Na_mmol
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10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
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TRANSPORT
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shifts 10
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punch_cells 1-20
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punch_frequency 10
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USER_GRAPH 1 Example 13B
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-headings Distance Na Cl
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-chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors"
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-axis_titles "Distance, in meters" "Millimoles per kilogram water"
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-axis_scale x_axis 0 2
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-axis_scale y_axis 0 0.8
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-plot_concentration_vs x
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-start
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10 GRAPH_X DIST
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20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
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-end
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END
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WARNING:
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Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
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