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785 lines
18 KiB
Plaintext
785 lines
18 KiB
Plaintext
Input file: ../examples/ex13c
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Output file: ex13c.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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MEAN_GAMMAS
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
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5 layer stagnant zone with finite differences.
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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 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
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5 layer stagnant zone with finite differences.
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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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------------------------------------
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Reading input data for simulation 2.
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------------------------------------
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SOLUTION 1-121
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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 1-121
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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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-------------------------------------------
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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 0.90712
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22 0.09288
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MIX 22
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1 0.57098
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22 0.21656
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42 0.21246
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MIX 42
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22 0.35027
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42 0.45270
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62 0.19703
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MIX 62
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42 0.38368
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62 0.44579
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82 0.17053
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MIX 82
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62 0.46286
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82 0.42143
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102 0.11571
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MIX 102
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82 0.81000
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102 0.19000
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MIX 2
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2 0.90712
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23 0.09288
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MIX 23
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2 0.57098
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23 0.21656
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43 0.21246
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MIX 43
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23 0.35027
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43 0.45270
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63 0.19703
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MIX 63
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43 0.38368
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63 0.44579
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83 0.17053
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MIX 83
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63 0.46286
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83 0.42143
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103 0.11571
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MIX 103
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83 0.81000
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103 0.19000
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MIX 3
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3 0.90712
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24 0.09288
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MIX 24
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3 0.57098
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24 0.21656
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44 0.21246
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MIX 44
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24 0.35027
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44 0.45270
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64 0.19703
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MIX 64
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44 0.38368
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64 0.44579
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84 0.17053
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MIX 84
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64 0.46286
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84 0.42143
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104 0.11571
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MIX 104
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84 0.81000
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104 0.19000
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MIX 4
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4 0.90712
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25 0.09288
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MIX 25
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4 0.57098
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25 0.21656
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45 0.21246
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MIX 45
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25 0.35027
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45 0.45270
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65 0.19703
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MIX 65
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45 0.38368
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65 0.44579
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85 0.17053
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MIX 85
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65 0.46286
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85 0.42143
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105 0.11571
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MIX 105
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85 0.81000
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105 0.19000
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MIX 5
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5 0.90712
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26 0.09288
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MIX 26
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5 0.57098
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26 0.21656
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46 0.21246
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MIX 46
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26 0.35027
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46 0.45270
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66 0.19703
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MIX 66
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46 0.38368
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66 0.44579
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86 0.17053
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MIX 86
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66 0.46286
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86 0.42143
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106 0.11571
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MIX 106
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86 0.81000
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106 0.19000
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MIX 6
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6 0.90712
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27 0.09288
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MIX 27
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6 0.57098
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27 0.21656
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47 0.21246
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MIX 47
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27 0.35027
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47 0.45270
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67 0.19703
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MIX 67
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47 0.38368
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67 0.44579
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87 0.17053
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MIX 87
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67 0.46286
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87 0.42143
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107 0.11571
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MIX 107
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87 0.81000
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107 0.19000
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MIX 7
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7 0.90712
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28 0.09288
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MIX 28
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7 0.57098
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28 0.21656
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48 0.21246
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MIX 48
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28 0.35027
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48 0.45270
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68 0.19703
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MIX 68
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48 0.38368
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68 0.44579
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88 0.17053
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MIX 88
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68 0.46286
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88 0.42143
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108 0.11571
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MIX 108
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88 0.81000
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108 0.19000
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MIX 8
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8 0.90712
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29 0.09288
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MIX 29
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8 0.57098
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29 0.21656
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49 0.21246
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MIX 49
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29 0.35027
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49 0.45270
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69 0.19703
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MIX 69
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49 0.38368
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69 0.44579
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89 0.17053
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MIX 89
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69 0.46286
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89 0.42143
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109 0.11571
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MIX 109
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89 0.81000
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109 0.19000
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MIX 9
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9 0.90712
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30 0.09288
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MIX 30
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9 0.57098
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30 0.21656
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50 0.21246
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MIX 50
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30 0.35027
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50 0.45270
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70 0.19703
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MIX 70
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50 0.38368
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70 0.44579
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90 0.17053
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MIX 90
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70 0.46286
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90 0.42143
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110 0.11571
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MIX 110
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90 0.81000
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110 0.19000
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MIX 10
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10 0.90712
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31 0.09288
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MIX 31
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10 0.57098
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31 0.21656
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51 0.21246
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MIX 51
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31 0.35027
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51 0.45270
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71 0.19703
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MIX 71
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51 0.38368
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71 0.44579
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91 0.17053
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MIX 91
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71 0.46286
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91 0.42143
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111 0.11571
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MIX 111
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91 0.81000
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111 0.19000
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MIX 11
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11 0.90712
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32 0.09288
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MIX 32
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11 0.57098
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32 0.21656
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52 0.21246
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MIX 52
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32 0.35027
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52 0.45270
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72 0.19703
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MIX 72
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52 0.38368
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72 0.44579
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92 0.17053
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MIX 92
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72 0.46286
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|
92 0.42143
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112 0.11571
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MIX 112
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92 0.81000
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112 0.19000
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MIX 12
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12 0.90712
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33 0.09288
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MIX 33
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12 0.57098
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33 0.21656
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53 0.21246
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MIX 53
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33 0.35027
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53 0.45270
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|
73 0.19703
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MIX 73
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53 0.38368
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73 0.44579
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|
93 0.17053
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MIX 93
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73 0.46286
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93 0.42143
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113 0.11571
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MIX 113
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93 0.81000
|
|
113 0.19000
|
|
MIX 13
|
|
13 0.90712
|
|
34 0.09288
|
|
MIX 34
|
|
13 0.57098
|
|
34 0.21656
|
|
54 0.21246
|
|
MIX 54
|
|
34 0.35027
|
|
54 0.45270
|
|
74 0.19703
|
|
MIX 74
|
|
54 0.38368
|
|
74 0.44579
|
|
94 0.17053
|
|
MIX 94
|
|
74 0.46286
|
|
94 0.42143
|
|
114 0.11571
|
|
MIX 114
|
|
94 0.81000
|
|
114 0.19000
|
|
MIX 14
|
|
14 0.90712
|
|
35 0.09288
|
|
MIX 35
|
|
14 0.57098
|
|
35 0.21656
|
|
55 0.21246
|
|
MIX 55
|
|
35 0.35027
|
|
55 0.45270
|
|
75 0.19703
|
|
MIX 75
|
|
55 0.38368
|
|
75 0.44579
|
|
95 0.17053
|
|
MIX 95
|
|
75 0.46286
|
|
95 0.42143
|
|
115 0.11571
|
|
MIX 115
|
|
95 0.81000
|
|
115 0.19000
|
|
MIX 15
|
|
15 0.90712
|
|
36 0.09288
|
|
MIX 36
|
|
15 0.57098
|
|
36 0.21656
|
|
56 0.21246
|
|
MIX 56
|
|
36 0.35027
|
|
56 0.45270
|
|
76 0.19703
|
|
MIX 76
|
|
56 0.38368
|
|
76 0.44579
|
|
96 0.17053
|
|
MIX 96
|
|
76 0.46286
|
|
96 0.42143
|
|
116 0.11571
|
|
MIX 116
|
|
96 0.81000
|
|
116 0.19000
|
|
MIX 16
|
|
16 0.90712
|
|
37 0.09288
|
|
MIX 37
|
|
16 0.57098
|
|
37 0.21656
|
|
57 0.21246
|
|
MIX 57
|
|
37 0.35027
|
|
57 0.45270
|
|
77 0.19703
|
|
MIX 77
|
|
57 0.38368
|
|
77 0.44579
|
|
97 0.17053
|
|
MIX 97
|
|
77 0.46286
|
|
97 0.42143
|
|
117 0.11571
|
|
MIX 117
|
|
97 0.81000
|
|
117 0.19000
|
|
MIX 17
|
|
17 0.90712
|
|
38 0.09288
|
|
MIX 38
|
|
17 0.57098
|
|
38 0.21656
|
|
58 0.21246
|
|
MIX 58
|
|
38 0.35027
|
|
58 0.45270
|
|
78 0.19703
|
|
MIX 78
|
|
58 0.38368
|
|
78 0.44579
|
|
98 0.17053
|
|
MIX 98
|
|
78 0.46286
|
|
98 0.42143
|
|
118 0.11571
|
|
MIX 118
|
|
98 0.81000
|
|
118 0.19000
|
|
MIX 18
|
|
18 0.90712
|
|
39 0.09288
|
|
MIX 39
|
|
18 0.57098
|
|
39 0.21656
|
|
59 0.21246
|
|
MIX 59
|
|
39 0.35027
|
|
59 0.45270
|
|
79 0.19703
|
|
MIX 79
|
|
59 0.38368
|
|
79 0.44579
|
|
99 0.17053
|
|
MIX 99
|
|
79 0.46286
|
|
99 0.42143
|
|
119 0.11571
|
|
MIX 119
|
|
99 0.81000
|
|
119 0.19000
|
|
MIX 19
|
|
19 0.90712
|
|
40 0.09288
|
|
MIX 40
|
|
19 0.57098
|
|
40 0.21656
|
|
60 0.21246
|
|
MIX 60
|
|
40 0.35027
|
|
60 0.45270
|
|
80 0.19703
|
|
MIX 80
|
|
60 0.38368
|
|
80 0.44579
|
|
100 0.17053
|
|
MIX 100
|
|
80 0.46286
|
|
100 0.42143
|
|
120 0.11571
|
|
MIX 120
|
|
100 0.81000
|
|
120 0.19000
|
|
MIX 20
|
|
20 0.90712
|
|
41 0.09288
|
|
MIX 41
|
|
20 0.57098
|
|
41 0.21656
|
|
61 0.21246
|
|
MIX 61
|
|
41 0.35027
|
|
61 0.45270
|
|
81 0.19703
|
|
MIX 81
|
|
61 0.38368
|
|
81 0.44579
|
|
101 0.17053
|
|
MIX 101
|
|
81 0.46286
|
|
101 0.42143
|
|
121 0.11571
|
|
MIX 121
|
|
101 0.81000
|
|
121 0.19000
|
|
TRANSPORT
|
|
cells 20
|
|
shifts 5
|
|
flow_direction forward
|
|
time_step 3600
|
|
boundary_conditions flux flux
|
|
diffusion_coefficient 0.0
|
|
lengths 0.1
|
|
dispersivities 0.015
|
|
stagnant 5
|
|
END
|
|
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
WARNING:
|
|
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|
|
|
|
|
SOLUTION 0 # Original solution reenters
|
|
units mmol/l
|
|
pH 7.0
|
|
pe 13.0 O2(g) -0.7
|
|
K 1.0
|
|
N(5) 1.0
|
|
END
|
|
SELECTED_OUTPUT
|
|
file ex13c.sel
|
|
reset false
|
|
distance true
|
|
solution
|
|
USER_PUNCH
|
|
headings Cl_mmol Na_mmol
|
|
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
|
TRANSPORT
|
|
shifts 10
|
|
punch_cells 1-20
|
|
punch_frequency 10
|
|
USER_GRAPH 1 Example 13C
|
|
-headings Distance Na Cl
|
|
-chart_title "Dual Porosity, Finite-Difference Approximation"
|
|
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
|
|
-axis_scale x_axis 0 2
|
|
-axis_scale y_axis 0 0.8
|
|
-plot_concentration_vs x
|
|
-start
|
|
10 GRAPH_X DIST
|
|
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
|
-end
|
|
END
|
|
WARNING:
|
|
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
|
|
|
|