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ab922cc5e5
Extra prints for gases, temperature format changed slightly. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5815 1feff8c3-07ed-0310-ac33-dd36852eb9cd
319 lines
12 KiB
Plaintext
319 lines
12 KiB
Plaintext
Input file: ../examples/ex13a
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Output file: ex13a.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 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
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Implicit definition of first-order exchange model.
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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 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
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Implicit definition of first-order exchange model.
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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 (uS/cm, 25 oC) = 192
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Density (g/cm3) = 0.99708
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Activity of water = 1.000
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Ionic strength = 1.500e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 4.551e-10
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -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
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Species Molality Activity Molality Activity Gamma
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OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019
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H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018
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H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
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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
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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
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N(5) 1.000e-03
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NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019
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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
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NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000
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O(0) 5.111e-04
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O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000
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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) -41.24 -44.39 -3.15 H2
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H2O(g) -1.51 -0.00 1.51 H2O
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Halite -7.62 -6.04 1.58 NaCl
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O2(g) -0.70 -3.59 -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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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 1-41
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equilibrate 1
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X 1.e-3
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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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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 (uS/cm, 25 oC) = 141
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Density (g/cm3) = 0.99707
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Activity of water = 1.000
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Ionic strength = 1.000e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 3.350e-10
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -3.350e-10
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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
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Species Molality Activity Molality Activity Gamma
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OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
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H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
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H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
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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
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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
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KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
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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
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O(0) 5.112e-04
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O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
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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) -41.24 -44.39 -3.15 H2
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H2O(g) -1.51 -0.00 1.51 H2O
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O2(g) -0.70 -3.59 -2.89 O2
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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 5.032e-63 5.032e-63 5.032e-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 (uS/cm, 25 oC) = 141
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Density (g/cm3) = 0.99707
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Activity of water = 1.000
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Ionic strength = 1.000e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 3.350e-10
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -3.350e-10
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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
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Species Molality Activity Molality Activity Gamma
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OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
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H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
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H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
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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
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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
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KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
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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
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NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000
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N(0) 1.351e-19
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N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000
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N(3) 2.119e-16
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NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016
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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
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O(0) 5.112e-04
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O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
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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) -41.24 -44.39 -3.15 H2
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H2O(g) -1.51 -0.00 1.51 H2O
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N2(g) -15.91 -19.17 -3.26 N2
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NH3(g) -66.93 -65.16 1.77 NH3
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O2(g) -0.70 -3.59 -2.89 O2
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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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TRANSPORT
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cells 20
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shifts 5
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flow_direction forward
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timest 3600
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bcond flux flux
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diffc 0.0
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length 0.1
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disp 0.015
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stagnant 1 6.8e-6 0.3 0.1
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PRINT
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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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reset false
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END
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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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TRANSPORT
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shifts 10
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punch_frequency 10
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punch_cells 1-20
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SELECTED_OUTPUT
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file ex13a.sel
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reset false
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solution
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distance true
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USER_PUNCH
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heading Cl_mmol Na_mmol
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10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
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END
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