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git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
360 lines
16 KiB
Plaintext
360 lines
16 KiB
Plaintext
Input file: ..\examples\ex17
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Output file: ex17.out
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Database file: ..\database\pitzer.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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PITZER
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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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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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Glauberite pre
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Polyhalite 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-004 4.401e-004
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C 8.453e-004 8.453e-004 Equilibrium with CO2(g)
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Ca 5.841e-003 5.841e-003
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Cl 2.930e-001 2.930e-001
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K 4.960e-003 4.960e-003
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Mg 2.807e-002 2.807e-002
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Na 2.544e-001 2.544e-001
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S(6) 1.527e-002 1.527e-002
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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) = 31362
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Density (g/cm3) = 1.01094
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Volume (L) = 1.00889
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Activity of water = 0.990
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Ionic strength = 3.752e-001
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 8.684e-004
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Total CO2 (mol/kg) = 8.453e-004
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Temperature (deg C) = 25.00
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Electrical balance (eq) = 2.250e-003
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
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Iterations = 9
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Gamma iterations = 3
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Osmotic coefficient = 0.89851
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Density of water = 0.99706
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Total H = 1.110132e+002
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Total O = 5.556983e+001
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----------------------------Distribution of species----------------------------
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MacInnes MacInnes
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MacInnes Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99
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H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00
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H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07
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Br 4.401e-004
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Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36
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C(4) 8.453e-004
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HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95
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CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27
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MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09
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CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26
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Ca 5.841e-003
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Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97
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Cl 2.930e-001
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Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61
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K 4.960e-003
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K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48
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Mg 2.807e-002
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Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69
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MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09
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MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0)
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Na 2.544e-001
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Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79
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S(6) 1.527e-002
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SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27
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HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log K(298 K, 1 atm)
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Anhydrite -1.28 -5.51 -4.22 CaSO4
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Aragonite -0.26 -8.48 -8.22 CaCO3
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Arcanite -5.83 -7.61 -1.78 K2SO4
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Bischofite -8.02 -3.57 4.46 MgCl2:6H2O
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Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O
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Brucite -3.25 -14.13 -10.88 Mg(OH)2
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Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2
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Calcite -0.07 -8.48 -8.41 CaCO3
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Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O
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CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
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Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2
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Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O
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Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O
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Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2
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Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2
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Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O
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H2O(g) -1.51 -0.00 1.50 H2O
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Halite -3.01 -1.44 1.57 NaCl
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Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O
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Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O
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Kalicinite -6.05 -16.11 -10.06 KHCO3
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Kieserite -4.68 -4.80 -0.12 MgSO4:H2O
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Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O
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Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O
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Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O
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Magnesite 0.06 -7.77 -7.83 MgCO3
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Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O
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Misenite -75.64 -86.45 -10.81 K8H6(SO4)7
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Nahcolite -3.64 -14.38 -10.74 NaHCO3
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Natron -6.34 -7.16 -0.82 Na2CO3:10H2O
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Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O
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Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O
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Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O
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Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O
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Portlandite -9.64 -14.83 -5.19 Ca(OH)2
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Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O
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Sylvite -4.07 -3.17 0.90 KCl
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Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O
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Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O
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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-002 3.785e-002
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C 7.206e-006 7.206e-006 Equilibrium with CO2(g)
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Cl 6.004e+000 6.004e+000
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K 4.578e-001 4.578e-001
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Mg 2.354e+000 2.354e+000
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Na 2.720e+000 2.720e+000
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S(6) 8.986e-001 8.986e-001
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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) = 598313
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Density (g/cm3) = 1.26987
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Volume (L) = 1.17915
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Activity of water = 0.681
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Ionic strength = 1.111e+001
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 7.758e-006
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Total CO2 (mol/kg) = 7.206e-006
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Temperature (deg C) = 25.00
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Electrical balance (eq) = 4.629e-002
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
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Iterations = 16
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Gamma iterations = 7
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Osmotic coefficient = 1.71249
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Density of water = 0.99706
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Total H = 1.110124e+002
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Total O = 5.910065e+001
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----------------------------Distribution of species----------------------------
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MacInnes MacInnes
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MacInnes Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 5.602e-007 1.000e-005 -6.252 -5.000 1.252 0.00
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OH- 1.205e-008 6.857e-010 -7.919 -9.164 -1.245 9.31
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H2O 5.551e+001 6.806e-001 1.744 -0.167 0.000 18.07
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Br 3.785e-002
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Br- 3.785e-002 4.950e-002 -1.422 -1.305 0.116 27.92
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C(4) 7.206e-006
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HCO3- 4.558e-006 3.398e-007 -5.341 -6.469 -1.128 47.51
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CO2 2.575e-006 1.096e-005 -5.589 -4.960 0.629 30.26
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MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09
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CO3-2 5.877e-009 1.556e-012 -8.231 -11.808 -3.577 14.84
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Cl 6.004e+000
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Cl- 6.004e+000 4.512e+000 0.778 0.654 -0.124 20.71
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K 4.578e-001
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K+ 4.578e-001 4.785e-001 -0.339 -0.320 0.019 14.34
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Mg 2.354e+000
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Mg+2 2.354e+000 5.091e+001 0.372 1.707 1.335 -15.59
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MgOH+ 6.271e-006 5.379e-006 -5.203 -5.269 -0.067 (0)
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MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09
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Na 2.720e+000
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Na+ 2.720e+000 8.671e+000 0.435 0.938 0.503 2.74
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S(6) 8.986e-001
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SO4-2 8.986e-001 2.260e-003 -0.046 -2.646 -2.599 31.36
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HSO4- 2.669e-006 2.153e-006 -5.574 -5.667 -0.093 42.44
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log K(298 K, 1 atm)
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Arcanite -1.51 -3.29 -1.78 K2SO4
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Bischofite -2.44 2.01 4.46 MgCl2:6H2O
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Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O
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Brucite -5.74 -16.62 -10.88 Mg(OH)2
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Burkeite -10.70 -11.47 -0.77 Na6CO3(SO4)2
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Carnallite -1.98 2.35 4.33 KMgCl3:6H2O
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CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
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Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O
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Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2
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H2O(g) -1.67 -0.17 1.50 H2O
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Halite 0.02 1.59 1.57 NaCl
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Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O
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Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O
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Kalicinite -7.07 -17.13 -10.06 KHCO3
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Kieserite -0.98 -1.11 -0.12 MgSO4:H2O
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Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O
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Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O
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Magnesite -2.27 -10.10 -7.83 MgCO3
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Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O
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Misenite -40.28 -51.08 -10.81 K8H6(SO4)7
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Nahcolite -5.13 -15.87 -10.74 NaHCO3
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Natron -10.78 -11.60 -0.82 Na2CO3:10H2O
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Nesquehonite -5.44 -10.60 -5.17 MgCO3:3H2O
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Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O
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Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O
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Sylvite -0.57 0.33 0.90 KCl
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Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O
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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+000 + 0.000e+000 = 8.000e+000
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Alkalinity 8.684e-004 + 0.000e+000 = 8.684e-004
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Br 4.401e-004 + 0.000e+000 = 4.401e-004
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C(4) 8.453e-004 + 0.000e+000 = 8.453e-004
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Ca 5.841e-003 + 0.000e+000 = 5.841e-003
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Cl 2.930e-001 + 8.006e-004 = 2.938e-001
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K 4.960e-003 + 1.034e-004 = 5.063e-003
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Mg 2.807e-002 + -7.018e-004 = 2.737e-002
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Na 2.544e-001 + 0.000e+000 = 2.544e-001
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S(6) 1.527e-002 + 7.486e-005 = 1.535e-002
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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+000 + 0.000e+000 = 5.000e+000
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Alkalinity 7.758e-006 + -1.940e-007 = 7.564e-006
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Br 3.785e-002 + 9.440e-004 = 3.880e-002
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C(4) 7.206e-006 + 1.802e-007 = 7.387e-006
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Ca 0.000e+000 + 0.000e+000 = 0.000e+000
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Cl 6.004e+000 + 1.501e-001 = 6.154e+000
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K 4.578e-001 + -1.144e-002 = 4.464e-001
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Mg 2.354e+000 + 5.884e-002 = 2.413e+000
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Na 2.720e+000 + -4.642e-002 = 2.674e+000
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S(6) 8.986e-001 + -2.247e-002 = 8.761e-001
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Solution fractions: Minimum Maximum
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Solution 1 8.815e+001 8.780e+001 8.815e+001
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Solution 2 1.000e+000 1.000e+000 1.000e+000
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Phase mole transfers: Minimum Maximum
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H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O
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Calcite -3.827e-002 -3.923e-002 -3.716e-002 CaCO3
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CO2(g) -3.624e-002 -3.906e-002 -3.328e-002 CO2
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Gypsum -4.767e-001 -4.905e-001 -4.609e-001 CaSO4:2H2O
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Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl
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Redox mole transfers:
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Sum of residuals (epsilons in documentation): 1.923e+002
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Sum of delta/uncertainty limit: 9.820e+000
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Maximum fractional error in element concentration: 2.500e-002
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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: 11
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Number of calls to cl1: 29
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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 after 0.593 Seconds.
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-------------------------------
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