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eff36e06f4
Have fixed bugs with dump_cpp. Checking in Release results for test cases. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3884 1feff8c3-07ed-0310-ac33-dd36852eb9cd
354 lines
16 KiB
Plaintext
354 lines
16 KiB
Plaintext
Input file: ../examples/ex17
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Output file: ex17.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 17.--Inverse modeling of Black Sea water evaporation
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SOLUTION 1 Black Sea water
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units mg/L
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density 1.014
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pH 8.0 # estimated
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Ca 233
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Mg 679
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Na 5820
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K 193
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S(6) 1460
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Cl 10340
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Br 35
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C 1 CO2(g) -3.5
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SOLUTION 2 Composition during halite precipitation
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units mg/L
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density 1.271
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pH 5.0 # estimated
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Ca 0.0
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Mg 50500
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Na 55200
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K 15800
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S(6) 76200
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Cl 187900
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Br 2670
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C 1 CO2(g) -3.5
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INVERSE_MODELING
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solutions 1 2
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uncertainties .025
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range
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balances
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Br
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K
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Mg
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phases
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H2O(g) pre
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Calcite pre
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CO2(g) pre
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Gypsum pre
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Halite pre
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END
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-----
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TITLE
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-----
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Example 17.--Inverse modeling of Black Sea water evaporation
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1. Black Sea water
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Br 4.401e-04 4.401e-04
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C 8.284e-04 8.284e-04 Equilibrium with CO2(g)
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Ca 5.841e-03 5.841e-03
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Cl 2.930e-01 2.930e-01
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K 4.959e-03 4.959e-03
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Mg 2.806e-02 2.806e-02
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Na 2.544e-01 2.544e-01
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S(6) 1.527e-02 1.527e-02
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----------------------------Description of solution----------------------------
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pH = 8.000
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pe = 4.000
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Specific Conductance (uS/cm, 25 oC) = 31006
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Density (g/cm3) = 1.01093
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Activity of water = 0.990
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Ionic strength = 3.540e-01
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 8.625e-04
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Total CO2 (mol/kg) = 8.284e-04
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 2.240e-03
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
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Iterations = 5
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Total H = 1.110132e+02
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Total O = 5.556978e+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- 1.500e-06 9.909e-07 -5.824 -6.004 -0.180
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H+ 1.288e-08 1.000e-08 -7.890 -8.000 -0.110
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H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000
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Br 4.401e-04
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Br- 4.401e-04 2.835e-04 -3.356 -3.547 -0.191
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C(-4) 0.000e+00
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CH4 0.000e+00 0.000e+00 -76.604 -76.569 0.035
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C(4) 8.284e-04
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HCO3- 6.657e-04 4.740e-04 -3.177 -3.324 -0.147
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MgHCO3+ 5.725e-05 4.187e-05 -4.242 -4.378 -0.136
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NaHCO3 4.444e-05 4.822e-05 -4.352 -4.317 0.035
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MgCO3 1.476e-05 1.601e-05 -4.831 -4.796 0.035
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CaHCO3+ 1.247e-05 8.879e-06 -4.904 -5.052 -0.147
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NaCO3- 1.024e-05 7.488e-06 -4.990 -5.126 -0.136
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CO2 9.923e-06 1.077e-05 -5.003 -4.968 0.035
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CO3-2 8.646e-06 2.223e-06 -5.063 -5.653 -0.590
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CaCO3 5.053e-06 5.483e-06 -5.296 -5.261 0.035
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Ca 5.841e-03
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Ca+2 5.267e-03 1.468e-03 -2.278 -2.833 -0.555
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CaSO4 5.563e-04 6.035e-04 -3.255 -3.219 0.035
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CaHCO3+ 1.247e-05 8.879e-06 -4.904 -5.052 -0.147
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CaCO3 5.053e-06 5.483e-06 -5.296 -5.261 0.035
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CaOH+ 3.298e-08 2.412e-08 -7.482 -7.618 -0.136
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CaHSO4+ 4.835e-11 3.536e-11 -10.316 -10.452 -0.136
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Cl 2.930e-01
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Cl- 2.930e-01 1.960e-01 -0.533 -0.708 -0.175
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H(0) 1.305e-27
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H2 6.525e-28 7.079e-28 -27.185 -27.150 0.035
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K 4.959e-03
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K+ 4.895e-03 3.274e-03 -2.310 -2.485 -0.175
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KSO4- 6.480e-05 4.739e-05 -4.188 -4.324 -0.136
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KOH 1.036e-09 1.124e-09 -8.985 -8.949 0.035
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Mg 2.806e-02
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Mg+2 2.463e-02 7.549e-03 -1.609 -2.122 -0.514
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MgSO4 3.360e-03 3.646e-03 -2.474 -2.438 0.035
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MgHCO3+ 5.725e-05 4.187e-05 -4.242 -4.378 -0.136
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MgCO3 1.476e-05 1.601e-05 -4.831 -4.796 0.035
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MgOH+ 3.710e-06 2.713e-06 -5.431 -5.567 -0.136
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Na 2.544e-01
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Na+ 2.518e-01 1.809e-01 -0.599 -0.743 -0.144
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NaSO4- 2.554e-03 1.868e-03 -2.593 -2.729 -0.136
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NaHCO3 4.444e-05 4.822e-05 -4.352 -4.317 0.035
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NaCO3- 1.024e-05 7.488e-06 -4.990 -5.126 -0.136
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NaOH 1.090e-07 1.183e-07 -6.962 -6.927 0.035
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O(0) 1.502e-38
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O2 7.512e-39 8.150e-39 -38.124 -38.089 0.035
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S(6) 1.527e-02
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SO4-2 8.735e-03 2.060e-03 -2.059 -2.686 -0.627
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MgSO4 3.360e-03 3.646e-03 -2.474 -2.438 0.035
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NaSO4- 2.554e-03 1.868e-03 -2.593 -2.729 -0.136
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CaSO4 5.563e-04 6.035e-04 -3.255 -3.219 0.035
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KSO4- 6.480e-05 4.739e-05 -4.188 -4.324 -0.136
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HSO4- 2.739e-09 2.003e-09 -8.562 -8.698 -0.136
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CaHSO4+ 4.835e-11 3.536e-11 -10.316 -10.452 -0.136
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log KT
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Anhydrite -1.16 -5.52 -4.36 CaSO4
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Aragonite -0.15 -8.49 -8.34 CaCO3
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Calcite -0.01 -8.49 -8.48 CaCO3
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CH4(g) -73.71 -76.57 -2.86 CH4
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CO2(g) -3.50 -4.97 -1.47 CO2
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Dolomite 0.83 -16.26 -17.09 CaMg(CO3)2
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Gypsum -0.95 -5.53 -4.58 CaSO4:2H2O
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H2(g) -24.00 -27.15 -3.15 H2
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H2O(g) -1.51 0.00 1.51 H2O
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Halite -3.03 -1.45 1.58 NaCl
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O2(g) -35.20 -38.09 -2.89 O2
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Initial solution 2. Composition during halite precipitation
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Br 3.785e-02 3.785e-02
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C 7.019e-06 7.019e-06 Equilibrium with CO2(g)
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Cl 6.004e+00 6.004e+00
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K 4.578e-01 4.578e-01
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Mg 2.353e+00 2.353e+00
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Na 2.720e+00 2.720e+00
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S(6) 8.986e-01 8.986e-01
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----------------------------Description of solution----------------------------
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pH = 5.000
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pe = 4.000
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Specific Conductance (uS/cm, 25 oC) = 417811
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Density (g/cm3) = 1.29843
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Activity of water = 0.802
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Ionic strength = 7.827e+00
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = -9.195e-06
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Total CO2 (mol/kg) = 7.019e-06
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 4.491e-02
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
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Iterations = 10
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Total H = 1.110125e+02
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Total O = 5.910064e+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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H+ 1.425e-05 1.000e-05 -4.846 -5.000 -0.154
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OH- 1.749e-09 8.029e-10 -8.757 -9.095 -0.338
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H2O 5.551e+01 8.021e-01 1.744 -0.096 0.000
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Br 3.785e-02
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Br- 3.785e-02 1.580e-02 -1.422 -1.801 -0.379
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C(-4) 0.000e+00
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CH4 0.000e+00 0.000e+00 -53.169 -52.386 0.783
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C(4) 7.019e-06
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MgHCO3+ 4.391e-06 2.905e-05 -5.357 -4.537 0.821
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CO2 1.776e-06 1.077e-05 -5.751 -4.968 0.783
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HCO3- 6.660e-07 3.841e-07 -6.177 -6.416 -0.239
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NaHCO3 1.847e-07 1.120e-06 -6.734 -5.951 0.783
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MgCO3 1.833e-09 1.111e-08 -8.737 -7.954 0.783
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NaCO3- 2.628e-11 1.739e-10 -10.580 -9.760 0.821
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CO3-2 1.629e-11 1.801e-12 -10.788 -11.744 -0.956
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Cl 6.004e+00
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Cl- 6.004e+00 3.612e+00 0.778 0.558 -0.221
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H(0) 2.335e-22
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H2 1.168e-22 7.079e-22 -21.933 -21.150 0.783
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K 4.578e-01
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K+ 4.568e-01 2.748e-01 -0.340 -0.561 -0.221
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KSO4- 9.513e-04 6.294e-03 -3.022 -2.201 0.821
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KOH 1.261e-11 7.643e-11 -10.899 -10.117 0.783
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Mg 2.353e+00
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Mg+2 1.538e+00 6.465e+00 0.187 0.811 0.624
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MgSO4 8.148e-01 4.940e+00 -0.089 0.694 0.783
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MgHCO3+ 4.391e-06 2.905e-05 -5.357 -4.537 0.821
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MgOH+ 2.845e-07 1.883e-06 -6.546 -5.725 0.821
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MgCO3 1.833e-09 1.111e-08 -8.737 -7.954 0.783
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Na 2.720e+00
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Na+ 2.707e+00 5.184e+00 0.433 0.715 0.282
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NaSO4- 1.280e-02 8.469e-02 -1.893 -1.072 0.821
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NaHCO3 1.847e-07 1.120e-06 -6.734 -5.951 0.783
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NaOH 4.531e-10 2.747e-09 -9.344 -8.561 0.783
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NaCO3- 2.628e-11 1.739e-10 -10.580 -9.760 0.821
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -51.054 -50.272 0.783
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S(6) 8.986e-01
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MgSO4 8.148e-01 4.940e+00 -0.089 0.694 0.783
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SO4-2 7.004e-02 3.259e-03 -1.155 -2.487 -1.332
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NaSO4- 1.280e-02 8.469e-02 -1.893 -1.072 0.821
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KSO4- 9.513e-04 6.294e-03 -3.022 -2.201 0.821
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HSO4- 4.789e-07 3.169e-06 -6.320 -5.499 0.821
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log KT
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CH4(g) -49.53 -52.39 -2.86 CH4
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CO2(g) -3.50 -4.97 -1.47 CO2
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H2(g) -18.00 -21.15 -3.15 H2
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H2O(g) -1.61 -0.10 1.51 H2O
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Halite -0.31 1.27 1.58 NaCl
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O2(g) -47.38 -50.27 -2.89 O2
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---------------------------------------------
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Beginning of inverse modeling 1 calculations.
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---------------------------------------------
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Using Cl1 standard precision optimization routine.
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Solution 1: Black Sea water
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Input Delta Input+Delta
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pH 8.000e+00 + 0.000e+00 = 8.000e+00
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Alkalinity 8.625e-04 + 0.000e+00 = 8.625e-04
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Br 4.401e-04 + 0.000e+00 = 4.401e-04
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C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
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C(4) 8.284e-04 + 0.000e+00 = 8.284e-04
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Ca 5.841e-03 + 0.000e+00 = 5.841e-03
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Cl 2.930e-01 + 7.845e-04 = 2.938e-01
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H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
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K 4.959e-03 + 1.034e-04 = 5.063e-03
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Mg 2.806e-02 + -7.016e-04 = 2.736e-02
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Na 2.544e-01 + 0.000e+00 = 2.544e-01
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O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
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S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
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S(6) 1.527e-02 + 7.768e-05 = 1.535e-02
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Solution 2: Composition during halite precipitation
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Input Delta Input+Delta
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pH 5.000e+00 + 0.000e+00 = 5.000e+00
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Alkalinity -9.195e-06 + 0.000e+00 = -9.195e-06
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Br 3.785e-02 + 9.440e-04 = 3.880e-02
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C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
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C(4) 7.019e-06 + 0.000e+00 = 7.019e-06
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Ca 0.000e+00 + 0.000e+00 = 0.000e+00
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Cl 6.004e+00 + 1.501e-01 = 6.154e+00
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H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
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K 4.578e-01 + -1.144e-02 = 4.463e-01
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Mg 2.353e+00 + 5.883e-02 = 2.412e+00
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Na 2.720e+00 + -4.500e-02 = 2.675e+00
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O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
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S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
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S(6) 8.986e-01 + -2.247e-02 = 8.761e-01
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Solution fractions: Minimum Maximum
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Solution 1 8.815e+01 8.780e+01 8.815e+01
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Solution 2 1.000e+00 1.000e+00 1.000e+00
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Phase mole transfers: Minimum Maximum
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H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O
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Calcite -3.802e-02 -3.897e-02 -3.692e-02 CaCO3
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CO2(g) -3.500e-02 -3.615e-02 -3.371e-02 CO2
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Gypsum -4.769e-01 -4.907e-01 -4.612e-01 CaSO4:2H2O
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Halite -1.975e+01 -2.033e+01 -1.901e+01 NaCl
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Redox mole transfers:
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Sum of residuals (epsilons in documentation): 1.947e+02
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Sum of delta/uncertainty limit: 7.804e+00
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Maximum fractional error in element concentration: 2.500e-02
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Model contains minimum number of phases.
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===============================================================================
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Summary of inverse modeling:
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Number of models found: 1
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Number of minimal models found: 1
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Number of infeasible sets of phases saved: 6
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Number of calls to cl1: 22
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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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-----------
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End of run.
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-----------
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