ex17.phreeqc.out
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Reading input data for simulation 1.
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TITLE Example 17.--Inverse modeling of Black Sea water evaporation
SOLUTION 1 Black Sea water
units mg/L
density 1.014
pH 8.0
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
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
END
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TITLE
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Example 17.--Inverse modeling of Black Sea water evaporation
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Beginning of initial solution calculations.
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Initial solution 1. Black Sea water
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.401e-004 4.401e-004
C 8.281e-004 8.281e-004 Equilibrium with CO2(g)
Ca 5.841e-003 5.841e-003
Cl 2.930e-001 2.930e-001
K 4.959e-003 4.959e-003
Mg 2.806e-002 2.806e-002
Na 2.544e-001 2.544e-001
S(6) 1.527e-002 1.527e-002
----------------------------Description of solution----------------------------
pH = 8.000
pe = 4.000
Activity of water = 0.990
Ionic strength = 3.540e-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 8.619e-004
Total CO2 (mol/kg) = 8.281e-004
Temperature (deg C) = 25.000
Electrical balance (eq) = 2.239e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
Iterations = 5
Total H = 1.110132e+002
Total O = 5.556978e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.355e-006 9.909e-007 -5.868 -6.004 -0.136
H+ 1.288e-008 1.000e-008 -7.890 -8.000 -0.110
H2O 5.551e+001 9.899e-001 1.744 -0.004 0.000
Br 4.401e-004
Br- 4.401e-004 3.219e-004 -3.356 -3.492 -0.136
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -76.604 -76.569 0.035
C(4) 8.281e-004
HCO3- 6.657e-004 4.740e-004 -3.177 -3.324 -0.147
MgHCO3+ 5.725e-005 4.186e-005 -4.242 -4.378 -0.136
NaHCO3 4.444e-005 4.822e-005 -4.352 -4.317 0.035
MgCO3 1.476e-005 1.601e-005 -4.831 -4.796 0.035
CaHCO3+ 1.214e-005 8.877e-006 -4.916 -5.052 -0.136
NaCO3- 1.024e-005 7.488e-006 -4.990 -5.126 -0.136
CO2 9.923e-006 1.077e-005 -5.003 -4.968 0.035
CO3-2 8.646e-006 2.223e-006 -5.063 -5.653 -0.590
CaCO3 5.040e-006 5.468e-006 -5.298 -5.262 0.035
Ca 5.841e-003
Ca+2 5.268e-003 1.468e-003 -2.278 -2.833 -0.555
CaSO4 5.563e-004 6.036e-004 -3.255 -3.219 0.035
CaHCO3+ 1.214e-005 8.877e-006 -4.916 -5.052 -0.136
CaCO3 5.040e-006 5.468e-006 -5.298 -5.262 0.035
CaOH+ 3.298e-008 2.412e-008 -7.482 -7.618 -0.136
CaHSO4+ 4.835e-011 3.536e-011 -10.316 -10.451 -0.136
Cl 2.930e-001
Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175
H(0) 1.305e-027
H2 6.525e-028 7.079e-028 -27.185 -27.150 0.035
K 4.959e-003
K+ 4.895e-003 3.274e-003 -2.310 -2.485 -0.175
KSO4- 6.480e-005 4.739e-005 -4.188 -4.324 -0.136
Mg 2.806e-002
Mg+2 2.463e-002 7.549e-003 -1.609 -2.122 -0.514
MgSO4 3.360e-003 3.646e-003 -2.474 -2.438 0.035
MgHCO3+ 5.725e-005 4.186e-005 -4.242 -4.378 -0.136
MgCO3 1.476e-005 1.601e-005 -4.831 -4.796 0.035
MgOH+ 3.710e-006 2.713e-006 -5.431 -5.567 -0.136
Na 2.544e-001
Na+ 2.518e-001 1.809e-001 -0.599 -0.743 -0.144
NaSO4- 2.554e-003 1.868e-003 -2.593 -2.729 -0.136
NaHCO3 4.444e-005 4.822e-005 -4.352 -4.317 0.035
NaCO3- 1.024e-005 7.488e-006 -4.990 -5.126 -0.136
O(0) 1.502e-038
O2 7.512e-039 8.150e-039 -38.124 -38.089 0.035
S(6) 1.527e-002
SO4-2 8.736e-003 2.060e-003 -2.059 -2.686 -0.627
MgSO4 3.360e-003 3.646e-003 -2.474 -2.438 0.035
NaSO4- 2.554e-003 1.868e-003 -2.593 -2.729 -0.136
CaSO4 5.563e-004 6.036e-004 -3.255 -3.219 0.035
KSO4- 6.480e-005 4.739e-005 -4.188 -4.324 -0.136
HSO4- 2.739e-009 2.003e-009 -8.562 -8.698 -0.136
CaHSO4+ 4.835e-011 3.536e-011 -10.316 -10.451 -0.136
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -1.16 -5.52 -4.36 CaSO4
Aragonite -0.15 -8.49 -8.34 CaCO3
Artinite -3.52 6.08 9.60 MgCO3:Mg(OH)2:3H2O
Brucite -2.97 13.87 16.84 Mg(OH)2
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -73.71 -76.57 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite 0.83 -16.26 -17.09 CaMg(CO3)2
Dolomite(d) 0.28 -16.26 -16.54 CaMg(CO3)2
Epsomite -2.70 -4.84 -2.14 MgSO4:7H2O
Gypsum -0.95 -5.53 -4.58 CaSO4:2H2O
H2(g) -24.00 -27.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -3.03 -1.45 1.58 NaCl
Huntite -1.84 -31.81 -29.97 CaMg3(CO3)4
Hydromagnesite -8.49 -17.25 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite 0.25 -7.78 -8.03 MgCO3
Mirabilite -3.10 -4.22 -1.11 Na2SO4:10H2O
Nahcolite -3.52 -4.07 -0.55 NaHCO3
Natron -5.87 -7.18 -1.31 Na2CO3:10H2O
Nesquehonite -2.17 -7.79 -5.62 MgCO3:3H2O
O2(g) -35.20 -38.09 -2.89 O2
Portlandite -9.64 13.16 22.80 Ca(OH)2
Thenardite -3.99 -4.17 -0.18 Na2SO4
Thermonatrite -7.27 -7.14 0.13 Na2CO3:H2O
Trona -10.42 -11.21 -0.80 NaHCO3:Na2CO3:2H2O
Initial solution 2. Composition during halite precipitation
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.785e-002 3.785e-002
C 7.019e-006 7.019e-006 Equilibrium with CO2(g)
Cl 6.004e+000 6.004e+000
K 4.578e-001 4.578e-001
Mg 2.353e+000 2.353e+000
Na 2.720e+000 2.720e+000
S(6) 8.986e-001 8.986e-001
----------------------------Description of solution----------------------------
pH = 5.000
pe = 4.000
Activity of water = 0.802
Ionic strength = 7.827e+000
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = -9.197e-006
Total CO2 (mol/kg) = 7.019e-006
Temperature (deg C) = 25.000
Electrical balance (eq) = 4.486e-002
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
Iterations = 10
Total H = 1.110125e+002
Total O = 5.910073e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.425e-005 1.000e-005 -4.846 -5.000 -0.154
OH- 1.214e-010 8.029e-010 -9.916 -9.095 0.821
H2O 5.551e+001 8.021e-001 1.744 -0.096 0.000
Br 3.785e-002
Br- 3.785e-002 2.505e-001 -1.422 -0.601 0.821
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -53.169 -52.386 0.783
C(4) 7.019e-006
MgHCO3+ 4.391e-006 2.905e-005 -5.357 -4.537 0.821
CO2 1.776e-006 1.077e-005 -5.751 -4.968 0.783
HCO3- 6.660e-007 3.841e-007 -6.177 -6.416 -0.239
NaHCO3 1.847e-007 1.120e-006 -6.734 -5.951 0.783
MgCO3 1.833e-009 1.111e-008 -8.737 -7.954 0.783
NaCO3- 2.628e-011 1.739e-010 -10.580 -9.760 0.821
CO3-2 1.629e-011 1.801e-012 -10.788 -11.744 -0.956
Cl 6.004e+000
Cl- 6.004e+000 3.612e+000 0.778 0.558 -0.221
H(0) 2.335e-022
H2 1.168e-022 7.079e-022 -21.933 -21.150 0.783
K 4.578e-001
K+ 4.568e-001 2.748e-001 -0.340 -0.561 -0.221
KSO4- 9.513e-004 6.294e-003 -3.022 -2.201 0.821
Mg 2.353e+000
Mg+2 1.538e+000 6.465e+000 0.187 0.811 0.624
MgSO4 8.148e-001 4.940e+000 -0.089 0.694 0.783
MgHCO3+ 4.391e-006 2.905e-005 -5.357 -4.537 0.821
MgOH+ 2.845e-007 1.883e-006 -6.546 -5.725 0.821
MgCO3 1.833e-009 1.111e-008 -8.737 -7.954 0.783
Na 2.720e+000
Na+ 2.707e+000 5.184e+000 0.433 0.715 0.282
NaSO4- 1.280e-002 8.469e-002 -1.893 -1.072 0.821
NaHCO3 1.847e-007 1.120e-006 -6.734 -5.951 0.783
NaCO3- 2.628e-011 1.739e-010 -10.580 -9.760 0.821
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -51.054 -50.272 0.783
S(6) 8.986e-001
MgSO4 8.148e-001 4.940e+000 -0.089 0.694 0.783
SO4-2 7.004e-002 3.260e-003 -1.155 -2.487 -1.332
NaSO4- 1.280e-002 8.469e-002 -1.893 -1.072 0.821
KSO4- 9.513e-004 6.294e-003 -3.022 -2.201 0.821
HSO4- 4.790e-007 3.169e-006 -6.320 -5.499 0.821
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Artinite -10.20 -0.60 9.60 MgCO3:Mg(OH)2:3H2O
Brucite -6.22 10.62 16.84 Mg(OH)2
CH4(g) -49.53 -52.39 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Epsomite -0.21 -2.35 -2.14 MgSO4:7H2O
H2(g) -18.00 -21.15 -3.15 H2
H2O(g) -1.61 -0.10 1.51 H2O
Halite -0.31 1.27 1.58 NaCl
Hydromagnesite -24.74 -33.50 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -2.90 -10.93 -8.03 MgCO3
Mirabilite -0.90 -2.02 -1.11 Na2SO4:10H2O
Nahcolite -5.15 -5.70 -0.55 NaHCO3
Natron -9.96 -11.27 -1.31 Na2CO3:10H2O
Nesquehonite -5.60 -11.22 -5.62 MgCO3:3H2O
O2(g) -47.38 -50.27 -2.89 O2
Thenardite -0.88 -1.06 -0.18 Na2SO4
Thermonatrite -10.54 -10.41 0.13 Na2CO3:H2O
Trona -15.41 -16.21 -0.80 NaHCO3:Na2CO3:2H2O
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Beginning of inverse modeling 1 calculations.
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Using Cl1 standard precision optimization routine.
Solution 1: Black Sea water
Input Delta Input+Delta
pH 8.000e+000 + 0.000e+000 = 8.000e+000
Alkalinity 8.619e-004 + 0.000e+000 = 8.619e-004
Br 4.401e-004 + 0.000e+000 = 4.401e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 8.281e-004 + 0.000e+000 = 8.281e-004
Ca 5.841e-003 + 0.000e+000 = 5.841e-003
Cl 2.930e-001 + 7.840e-004 = 2.938e-001
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 4.959e-003 + 1.034e-004 = 5.063e-003
Mg 2.806e-002 + -7.016e-004 = 2.736e-002
Na 2.544e-001 + 0.000e+000 = 2.544e-001
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.527e-002 + 7.785e-005 = 1.535e-002
Solution 2: Composition during halite precipitation
Input Delta Input+Delta
pH 5.000e+000 + -7.526e-014 = 5.000e+000
Alkalinity -9.197e-006 + 0.000e+000 = -9.197e-006
Br 3.785e-002 + 9.440e-004 = 3.880e-002
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 7.019e-006 + 0.000e+000 = 7.019e-006
Ca 0.000e+000 + 0.000e+000 = 0.000e+000
Cl 6.004e+000 + 1.501e-001 = 6.154e+000
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 4.578e-001 + -1.144e-002 = 4.463e-001
Mg 2.353e+000 + 5.883e-002 = 2.412e+000
Na 2.720e+000 + -4.496e-002 = 2.675e+000
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 8.986e-001 + -2.247e-002 = 8.762e-001
Solution fractions: Minimum Maximum
Solution 1 8.815e+001 8.780e+001 8.815e+001
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O
Calcite -3.800e-002 -3.895e-002 -3.690e-002 CaCO3
CO2(g) -3.500e-002 -3.615e-002 -3.371e-002 CO2
Gypsum -4.769e-001 -4.907e-001 -4.612e-001 CaSO4:2H2O
Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl
Redox mole transfers:
Sum of residuals (epsilons in documentation): 1.948e+002
Sum of delta/uncertainty limit: 7.804e+000
Maximum fractional error in element concentration: 2.500e-002
Model contains minimum number of phases.
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Summary of inverse modeling:
Number of models found: 1
Number of minimal models found: 1
Number of infeasible sets of phases saved: 6
Number of calls to cl1: 22
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End of simulation.
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Reading input data for simulation 2.
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End of run.
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