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iphreeqc/phreeqc3-examples/ex17.out
Scott Charlton d5345a7aee Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337' 
git-subtree-dir: phreeqc3-examples
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2018-07-31 16:55:50 -06:00

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Input file: ../examples/ex17
Output file: ex17.out
Database file: ../database/pitzer.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
PITZER
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
SOLUTION 1 Black Sea water
units mg/L
density 1.014
pH 8.0 # estimated
Ca 233
Mg 679
Na 5820
K 193
S(6) 1460
Cl 10340
Br 35
C 1 CO2(g) -3.5
SOLUTION 2 Composition during halite precipitation
units mg/L
density 1.271
pH 5.0 # estimated
Ca 0.0
Mg 50500
Na 55200
K 15800
S(6) 76200
Cl 187900
Br 2670
C 1 CO2(g) -3.5
INVERSE_MODELING
solutions 1 2
uncertainties .025
range
balances
Br
K
Mg
phases
H2O(g) pre
Calcite pre
CO2(g) pre
Gypsum pre
Halite pre
Glauberite pre
Polyhalite pre
END
-----
TITLE
-----
Example 17.--Inverse modeling of Black Sea water evaporation
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Black Sea water
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.401e-04 4.401e-04
C 7.375e-04 7.375e-04 Equilibrium with CO2(g)
Ca 5.841e-03 5.841e-03
Cl 2.930e-01 2.930e-01
K 4.960e-03 4.960e-03
Mg 2.807e-02 2.807e-02
Na 2.544e-01 2.544e-01
S(6) 1.527e-02 1.527e-02
----------------------------Description of solution----------------------------
pH = 8.000
pe = 4.000
Specific Conductance (<28>S/cm, 25<32>C) = 30387
Density (g/cm<63>) = 1.01092
Volume (L) = 1.00789
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.601e-04
Total CO2 (mol/kg) = 7.375e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
Iterations = 8
Gamma iterations = 3
Osmotic coefficient = 0.89867
Density of water = 0.99704
Total H = 1.110131e+02
Total O = 5.556951e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15
H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00
H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07
Br 4.401e-04
Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07
C(4) 7.375e-04
HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.91
CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.35
MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09
CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43
Ca 5.841e-03
Ca+2 5.841e-03 1.446e-03 -2.233 -2.840 -0.606 -16.97
Cl 2.930e-01
Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61
K 4.960e-03
K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48
Mg 2.807e-02
Mg+2 2.805e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69
MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09
MgOH+ 1.241e-06 1.153e-06 -5.906 -5.938 -0.032 (0)
Na 2.544e-01
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
S(6) 1.527e-02
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.27 -5.52 -4.25 CaSO4
Aragonite -0.27 -8.49 -8.22 CaCO3
Arcanite -5.73 -7.61 -1.88 K2SO4
Artinite -3.25 16.41 19.66 Mg2CO3(OH)2:3H2O
Bischofite -8.16 -3.56 4.59 MgCl2:6H2O
Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.24 -14.12 -10.88 Mg(OH)2
Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2
Calcite 0.01 -8.49 -8.50 CaCO3
Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.81 -16.27 -17.08 CaMg(CO3)2
Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O
Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O
Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2
Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2
Goergeyite -5.85 -35.22 -29.37 K2Ca5(SO4)6H2O
Gypsum -0.93 -5.53 -4.60 CaSO4:2H2O
H2O(g) -1.51 -0.00 1.50 H2O
Halite -3.02 -1.44 1.58 NaCl
Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O
Huntite -0.71 9.53 10.24 CaMg3(CO3)4
Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O
Kalicinite -6.18 -16.12 -9.94 KHCO3
Kieserite -4.54 -4.81 -0.27 MgSO4:H2O
Labile_S -8.16 -13.83 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O
Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.06 -7.78 -7.83 MgCO3
MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O
MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O
Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O
Misenite -75.69 -86.50 -10.81 K8H6(SO4)7
Nahcolite -3.65 -14.39 -10.74 NaHCO3
Natron -6.34 -7.17 -0.82 Na2CO3:10H2O
Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O
Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O
Pirssonite -6.39 -15.63 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.65 -14.84 -5.19 Ca(OH)2
Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O
Sylvite -4.07 -3.17 0.90 KCl
Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O
Thenardite -3.85 -4.15 -0.30 Na2SO4
Trona -10.14 -21.52 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Initial solution 2. Composition during halite precipitation
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.785e-02 3.785e-02
C 6.950e-06 6.950e-06 Equilibrium with CO2(g)
Cl 6.004e+00 6.004e+00
K 4.578e-01 4.578e-01
Mg 2.354e+00 2.354e+00
Na 2.720e+00 2.720e+00
S(6) 8.986e-01 8.986e-01
----------------------------Description of solution----------------------------
pH = 5.000
pe = 4.000
Specific Conductance (<28>S/cm, 25<32>C) = 187052
Density (g/cm<63>) = 1.27230
Volume (L) = 1.13169
Activity of water = 0.678
Ionic strength (mol/kgw) = 1.111e+01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.522e-06
Total CO2 (mol/kg) = 6.950e-06
Temperature (<28>C) = 25.00
Electrical balance (eq) = 4.629e-02
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
Iterations = 16
Gamma iterations = 7
Osmotic coefficient = 1.72913
Density of water = 0.99704
Total H = 1.110124e+02
Total O = 5.910065e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
H+ 5.437e-07 1.000e-05 -6.265 -5.000 1.265 0.00
OH- 1.211e-08 6.863e-10 -7.917 -9.163 -1.246 11.12
H2O 5.551e+01 6.781e-01 1.744 -0.169 0.000 18.07
Br 3.785e-02
Br- 3.785e-02 4.933e-02 -1.422 -1.307 0.115 26.52
C(4) 6.950e-06
HCO3- 4.243e-06 3.324e-07 -5.372 -6.478 -1.106 46.24
CO2 2.631e-06 1.076e-05 -5.580 -4.968 0.612 34.43
MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09
CO3-2 5.753e-09 1.522e-12 -8.240 -11.818 -3.578 14.97
Cl 6.004e+00
Cl- 6.004e+00 4.547e+00 0.778 0.658 -0.121 20.71
K 4.578e-01
K+ 4.578e-01 4.966e-01 -0.339 -0.304 0.035 14.34
Mg 2.354e+00
Mg+2 2.354e+00 5.455e+01 0.372 1.737 1.365 -15.59
MgOH+ 6.497e-06 5.742e-06 -5.187 -5.241 -0.054 (0)
MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09
Na 2.720e+00
Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22
S(6) 8.986e-01
SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.60
HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Arcanite -1.35 -3.23 -1.88 K2SO4
Artinite -8.51 11.15 19.66 Mg2CO3(OH)2:3H2O
Bischofite -2.55 2.04 4.59 MgCl2:6H2O
Bloedite 0.06 -2.29 -2.35 Na2Mg(SO4)2:4H2O
Brucite -5.71 -16.59 -10.88 Mg(OH)2
Burkeite -10.61 -11.38 -0.77 Na6CO3(SO4)2
Carnallite -2.03 2.39 4.42 KMgCl3:6H2O
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Epsomite -0.22 -2.06 -1.85 MgSO4:7H2O
Glaserite -1.40 -5.21 -3.80 NaK3(SO4)2
H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.02 1.60 1.58 NaCl
Hexahydrite -0.33 -1.90 -1.57 MgSO4:6H2O
Kainite -0.84 -1.04 -0.19 KMgClSO4:3H2O
Kalicinite -7.18 -17.12 -9.94 KHCO3
Kieserite -0.79 -1.05 -0.27 MgSO4:H2O
Leonhardite -0.67 -1.56 -0.89 MgSO4:4H2O
Leonite -0.81 -4.79 -3.98 K2Mg(SO4)2:4H2O
Magnesite -2.25 -10.08 -7.83 MgCO3
MgCl2_2H2O -11.84 2.71 14.56 MgCl2:2H2O
MgCl2_4H2O -4.60 2.38 6.98 MgCl2:4H2O
Mirabilite -1.18 -2.42 -1.24 Na2SO4:10H2O
Misenite -39.97 -50.78 -10.81 K8H6(SO4)7
Nahcolite -5.13 -15.87 -10.74 NaHCO3
Natron -10.79 -11.61 -0.82 Na2CO3:10H2O
Nesquehonite -5.42 -10.59 -5.17 MgCO3:3H2O
Pentahydrite -0.44 -1.73 -1.28 MgSO4:5H2O
Schoenite -0.80 -5.12 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.55 0.35 0.90 KCl
Thenardite -0.43 -0.73 -0.30 Na2SO4
Trona -14.75 -26.13 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1: Black Sea water
Input Delta Input+Delta
pH 8.000e+00 + 0.000e+00 = 8.000e+00
Alkalinity 7.601e-04 + 0.000e+00 = 7.601e-04
Br 4.401e-04 + 0.000e+00 = 4.401e-04
C(4) 7.375e-04 + 0.000e+00 = 7.375e-04
Ca 5.841e-03 + 0.000e+00 = 5.841e-03
Cl 2.930e-01 + 8.006e-04 = 2.938e-01
K 4.960e-03 + 1.034e-04 = 5.063e-03
Mg 2.807e-02 + -7.018e-04 = 2.737e-02
Na 2.544e-01 + 0.000e+00 = 2.544e-01
S(6) 1.527e-02 + 1.290e-04 = 1.540e-02
Solution 2: Composition during halite precipitation
Input Delta Input+Delta
pH 5.000e+00 + 0.000e+00 = 5.000e+00
Alkalinity 7.522e-06 + -1.880e-07 = 7.334e-06
Br 3.785e-02 + 9.440e-04 = 3.880e-02
C(4) 6.950e-06 + 1.737e-07 = 7.123e-06
Ca 0.000e+00 + 0.000e+00 = 0.000e+00
Cl 6.004e+00 + 1.501e-01 = 6.154e+00
K 4.578e-01 + -1.144e-02 = 4.464e-01
Mg 2.354e+00 + 5.884e-02 = 2.413e+00
Na 2.720e+00 + -4.642e-02 = 2.674e+00
S(6) 8.986e-01 + -2.247e-02 = 8.761e-01
Solution fractions: Minimum Maximum
Solution 1 8.815e+01 8.780e+01 8.815e+01
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum
H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O
Calcite -3.350e-02 -3.434e-02 -3.253e-02 CaCO3
CO2(g) -3.151e-02 -3.397e-02 -2.893e-02 CO2
Gypsum -4.814e-01 -4.951e-01 -4.658e-01 CaSO4:2H2O
Halite -1.975e+01 -2.033e+01 -1.902e+01 NaCl
Redox mole transfers:
Sum of residuals (epsilons in documentation): 2.048e+02
Sum of delta/uncertainty limit: 9.961e+00
Maximum fractional error in element concentration: 2.500e-02
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 1
Number of minimal models found: 1
Number of infeasible sets of phases saved: 11
Number of calls to cl1: 29
------------------
End of simulation.
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Reading input data for simulation 2.
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-------------------------------
End of Run after 0.017 Seconds.
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