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.
===============================================================================


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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