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iphreeqc/ex17.out
David L Parkhurst bdccf21a99 More Delta_V in printout 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5935 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-12-21 18:00:45 +00:00

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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.
------------------------------------
DATABASE ../database/pitzer.dat
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 8.426e-04 8.426e-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 (uS/cm, 25 oC) = 31361
Density (g/cm3) = 1.01097
Activity of water = 0.990
Ionic strength = 3.752e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.703e-04
Total CO2 (mol/kg) = 8.426e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.34
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 0.89852
Density of water = 0.99706
Total H = 1.110132e+02
Total O = 5.556982e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.658e-06 9.949e-07 -5.780 -6.002 -0.222
H+ 1.290e-08 1.000e-08 -7.889 -8.000 -0.111
H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000
Br 4.401e-04
Br- 4.401e-04 3.004e-04 -3.356 -3.522 -0.166
C(4) 8.426e-04
HCO3- 7.975e-04 4.902e-04 -3.098 -3.310 -0.211
CO3-2 1.598e-05 2.244e-06 -4.796 -5.649 -0.853
MgCO3 1.429e-05 1.429e-05 -4.845 -4.845 0.000
CO2 1.010e-05 1.077e-05 -4.996 -4.968 0.028
CaCO3 4.680e-06 4.680e-06 -5.330 -5.330 0.000
Ca 5.841e-03
Ca+2 5.837e-03 1.472e-03 -2.234 -2.832 -0.598
CaCO3 4.680e-06 4.680e-06 -5.330 -5.330 0.000
Cl 2.930e-01
Cl- 2.930e-01 1.960e-01 -0.533 -0.708 -0.175
K 4.960e-03
K+ 4.960e-03 3.418e-03 -2.305 -2.466 -0.162
Mg 2.807e-02
Mg+2 2.805e-02 7.511e-03 -1.552 -2.124 -0.572
MgCO3 1.429e-05 1.429e-05 -4.845 -4.845 0.000
MgOH+ 1.244e-06 1.155e-06 -5.905 -5.938 -0.032
Na 2.544e-01
Na+ 2.544e-01 1.836e-01 -0.595 -0.736 -0.142
S(6) 1.527e-02
SO4-2 1.527e-02 2.118e-03 -1.816 -2.674 -0.858
HSO4- 2.952e-09 2.017e-09 -8.530 -8.695 -0.165
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.14* -5.51 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.26* -8.48 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -5.83* -7.61 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -8.02* -3.57 4.46 MgCl2:6H2O Delta_V 122.90 cm3/mol
Bloedite -6.62* -8.96 -2.35 Na2Mg(SO4)2:4H2O Delta_V 76.66 cm3/mol
Brucite -3.25* -14.13 -10.88 Mg(OH)2 Delta_V 14.99 cm3/mol
Burkeite -14.64* -15.41 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.07* -8.48 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -11.07* -6.74 4.33 KMgCl3:6H2O Delta_V 149.75 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -21.85 cm3/mol
Dolomite 0.83* -16.25 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -2.95* -4.83 -1.88 MgSO4:7H2O Delta_V 119.31 cm3/mol
Gaylussite -6.20* -15.62 -9.42 CaNa2(CO3)2:5H2O Delta_V 62.53 cm3/mol
Glaserite -9.68* -13.48 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -4.41* -9.65 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.93* -5.51 -4.58 CaSO4:2H2O Delta_V 32.29 cm3/mol
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
Halite -3.01* -1.44 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -3.19* -4.82 -1.63 MgSO4:6H2O Delta_V 101.24 cm3/mol
Kainite -7.79* -7.99 -0.19 KMgClSO4:3H2O Delta_V 73.89 cm3/mol
Kalicinite -6.06* -16.12 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -4.68* -4.80 -0.12 MgSO4:H2O Delta_V 10.90 cm3/mol
Labile_S -8.14* -13.81 -5.67 Na4Ca(SO4)3:2H2O Delta_V 55.41 cm3/mol
Leonhardite -3.93* -4.82 -0.89 MgSO4:4H2O Delta_V 65.10 cm3/mol
Leonite -8.44* -12.42 -3.98 K2Mg(SO4)2:4H2O Delta_V 97.14 cm3/mol
Magnesite 0.06* -7.77 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -2.98* -4.19 -1.21 Na2SO4:10H2O Delta_V 192.25 cm3/mol
Misenite -75.64* -86.45 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -3.64* -14.39 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -6.34* -7.16 -0.82 Na2CO3:10H2O Delta_V 174.49 cm3/mol
Nesquehonite -2.62* -7.79 -5.17 MgCO3:3H2O Delta_V 29.28 cm3/mol
Pentahydrite -3.53* -4.82 -1.28 MgSO4:5H2O Delta_V 83.17 cm3/mol
Pirssonite -6.38* -15.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V 8.33 cm3/mol
Polyhalite -9.68* -23.43 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 53.31 cm3/mol
Portlandite -9.65* -14.84 -5.19 Ca(OH)2 Delta_V 18.31 cm3/mol
Schoenite -8.10* -12.43 -4.33 K2Mg(SO4)2:6H2O Delta_V 133.28 cm3/mol
Sylvite -4.07* -3.17 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -5.67* -13.12 -7.45 K2Ca(SO4)2:H2O Delta_V 46.26 cm3/mol
Trona -10.13* -21.51 -11.38 Na3H(CO3)2:2H2O Delta_V 24.95 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 2. Composition during halite precipitation
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.785e-02 3.785e-02
C 6.839e-06 6.839e-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 (uS/cm, 25 oC) = 598313
Density (g/cm3) = 1.29849
Activity of water = 0.681
Ionic strength = 1.111e+01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.718e-06
Total CO2 (mol/kg) = 6.839e-06
Temperature (deg C) = 25.00
Electrical balance (eq) = 4.629e-02
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
Iterations = 17
Gamma iterations = 7
Osmotic coefficient = 1.71249
Density of water = 0.99706
Total H = 1.110124e+02
Total O = 5.910065e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 5.602e-07 1.000e-05 -6.252 -5.000 1.252
OH- 1.202e-08 6.837e-10 -7.920 -9.165 -1.245
H2O 5.551e+01 6.806e-01 1.744 -0.167 0.000
Br 3.785e-02
Br- 3.785e-02 4.950e-02 -1.422 -1.305 0.116
C(4) 6.839e-06
HCO3- 4.519e-06 3.369e-07 -5.345 -6.473 -1.128
CO2 2.248e-06 1.077e-05 -5.648 -4.968 0.680
MgCO3 6.655e-08 6.655e-08 -7.177 -7.177 0.000
CO3-2 5.827e-09 1.543e-12 -8.235 -11.812 -3.577
Cl 6.004e+00
Cl- 6.004e+00 4.512e+00 0.778 0.654 -0.124
K 4.578e-01
K+ 4.578e-01 4.785e-01 -0.339 -0.320 0.019
Mg 2.354e+00
Mg+2 2.354e+00 5.091e+01 0.372 1.707 1.335
MgOH+ 6.271e-06 5.379e-06 -5.203 -5.269 -0.067
MgCO3 6.655e-08 6.655e-08 -7.177 -7.177 0.000
Na 2.720e+00
Na+ 2.720e+00 8.671e+00 0.435 0.938 0.503
S(6) 8.986e-01
SO4-2 8.986e-01 2.260e-03 -0.046 -2.646 -2.599
HSO4- 2.669e-06 2.153e-06 -5.574 -5.667 -0.093
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Arcanite -1.51* -3.29 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.44* 2.01 4.46 MgCl2:6H2O Delta_V 122.90 cm3/mol
Bloedite -0.03* -2.38 -2.35 Na2Mg(SO4)2:4H2O Delta_V 76.66 cm3/mol
Brucite -5.74* -16.62 -10.88 Mg(OH)2 Delta_V 14.99 cm3/mol
Burkeite -10.70* -11.48 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Carnallite -1.98* 2.35 4.33 KMgCl3:6H2O Delta_V 149.75 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -21.85 cm3/mol
Epsomite -0.23* -2.11 -1.88 MgSO4:7H2O Delta_V 119.31 cm3/mol
Glaserite -1.51* -5.31 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
H2O(g) -1.68* -0.17 1.51 H2O Delta_V 18.07 cm3/mol
Halite 0.02* 1.59 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.31* -1.94 -1.63 MgSO4:6H2O Delta_V 101.24 cm3/mol
Kainite -0.91* -1.11 -0.19 KMgClSO4:3H2O Delta_V 73.89 cm3/mol
Kalicinite -7.07* -17.13 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -0.98* -1.11 -0.12 MgSO4:H2O Delta_V 10.90 cm3/mol
Leonhardite -0.72* -1.61 -0.89 MgSO4:4H2O Delta_V 65.10 cm3/mol
Leonite -0.91* -4.89 -3.98 K2Mg(SO4)2:4H2O Delta_V 97.14 cm3/mol
Magnesite -2.27* -10.10 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.23* -2.44 -1.21 Na2SO4:10H2O Delta_V 192.25 cm3/mol
Misenite -40.28* -51.08 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -5.13* -15.87 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -10.78* -11.61 -0.82 Na2CO3:10H2O Delta_V 174.49 cm3/mol
Nesquehonite -5.44* -10.61 -5.17 MgCO3:3H2O Delta_V 29.28 cm3/mol
Pentahydrite -0.49* -1.77 -1.28 MgSO4:5H2O Delta_V 83.17 cm3/mol
Schoenite -0.90* -5.23 -4.33 K2Mg(SO4)2:6H2O Delta_V 133.28 cm3/mol
Sylvite -0.57* 0.33 0.90 KCl Delta_V 26.85 cm3/mol
Trona -14.76* -26.14 -11.38 Na3H(CO3)2:2H2O Delta_V 24.95 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
---------------------------------------------
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 8.703e-04 + 0.000e+00 = 8.703e-04
Br 4.401e-04 + 0.000e+00 = 4.401e-04
C(4) 8.426e-04 + 0.000e+00 = 8.426e-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 + 7.390e-05 = 1.534e-02
Solution 2: Composition during halite precipitation
Input Delta Input+Delta
pH 5.000e+00 + 6.124e-12 = 5.000e+00
Alkalinity 7.718e-06 + 0.000e+00 = 7.718e-06
Br 3.785e-02 + 9.440e-04 = 3.880e-02
C(4) 6.839e-06 + 0.000e+00 = 6.839e-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 -3.836e-02 -3.932e-02 -3.725e-02 CaCO3
CO2(g) -3.591e-02 -3.705e-02 -3.463e-02 CO2
Gypsum -4.766e-01 -4.904e-01 -4.609e-01 CaSO4:2H2O
Halite -1.975e+01 -2.033e+01 -1.901e+01 NaCl
Redox mole transfers:
Sum of residuals (epsilons in documentation): 1.941e+02
Sum of delta/uncertainty limit: 7.817e+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.
------------------------------------
-----------
End of run.
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