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iphreeqc/ex17b.out
David L Parkhurst 9caa25da62 latest, fixed bug from R with relative dielectric 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8756 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2014-05-20 20:42:32 +00:00

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Input file: ../examples/ex17b
Output file: ex17b.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.
------------------------------------
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
EQUILIBRIUM_PHASES
CO2(g) -3.5 10
Calcite 0 0
Gypsum 0 0
Anhydrite 0 0
Glauberite 0 0
Polyhalite 0 0
Epsomite 0 0
Kieserite 0 0
Hexahydrite 0 0
Halite 0 0
Bischofite 0 0
Carnallite 0 0
USER_GRAPH Example 17B
-head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite Glauberite Polyhalite
-init false
-axis_scale x_axis 0 100
-axis_scale y_axis -5 1. 1
-axis_scale sy_axis -5 10 5 100
-axis_titles "Concentration factor" "Log(Molality)" "Log(Moles of solid)"
-chart_title "Evaporating Black Sea water"
-start
10 graph_x 1 / tot("water")
20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")), log10(tot("Cl")), log10(tot("S"))
30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5
35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5
40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5
50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5
60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5
70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5
80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S"
90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")), (tot("Ca")), (tot("Cl")), (tot("S"))
-end
REACTION
H2O -1
0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03
INCREMENTAL_REACTIONS true
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Black Sea water
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.401e-04 4.401e-04
C 8.425e-04 8.425e-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) = 31377
Density (g/cm<63>) = 1.01092
Volume (L) = 1.00789
Activity of water = 0.990
Ionic strength = 3.752e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.655e-04
Total CO2 (mol/kg) = 8.425e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 0.89876
Density of water = 0.99704
Total H = 1.110132e+02
Total O = 5.556982e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.670e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15
H+ 1.289e-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 3.006e-04 -3.356 -3.522 -0.166 25.17
C(4) 8.425e-04
HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.91
CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35
MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09
CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09
Ca 5.841e-03
Ca+2 5.841e-03 1.477e-03 -2.233 -2.831 -0.597 -16.97
Cl 2.930e-01
Cl- 2.930e-01 1.962e-01 -0.533 -0.707 -0.174 18.61
K 4.960e-03
K+ 4.960e-03 3.421e-03 -2.305 -2.466 -0.161 9.48
Mg 2.807e-02
Mg+2 2.805e-02 7.533e-03 -1.552 -2.123 -0.571 -20.69
MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09
MgOH+ 1.246e-06 1.158e-06 -5.904 -5.936 -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 2.124e-03 -1.816 -2.673 -0.857 17.32
HSO4- 2.958e-09 2.023e-09 -8.529 -8.694 -0.165 40.79
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.28 -5.50 -4.22 CaSO4
Aragonite -0.26 -8.48 -8.22 CaCO3
Arcanite -5.83 -7.60 -1.78 K2SO4
Bischofite -8.02 -3.56 4.46 MgCl2:6H2O
Bloedite -6.61 -8.96 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.24 -14.12 -10.88 Mg(OH)2
Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2
Calcite -0.07 -8.48 -8.41 CaCO3
Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2
Epsomite -2.94 -4.83 -1.88 MgSO4:7H2O
Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O
Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2
Glauberite -4.40 -9.65 -5.25 Na2Ca(SO4)2
Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O
H2O(g) -1.51 -0.00 1.50 H2O
Halite -3.01 -1.44 1.57 NaCl
Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O
Kainite -7.79 -7.98 -0.19 KMgClSO4:3H2O
Kalicinite -6.05 -16.11 -10.06 KHCO3
Kieserite -4.68 -4.80 -0.12 MgSO4:H2O
Labile_S -8.13 -13.80 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.93 -4.81 -0.89 MgSO4:4H2O
Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.06 -7.77 -7.83 MgCO3
Mirabilite -2.97 -4.19 -1.21 Na2SO4:10H2O
Misenite -75.63 -86.44 -10.81 K8H6(SO4)7
Nahcolite -3.64 -14.38 -10.74 NaHCO3
Natron -6.34 -7.16 -0.82 Na2CO3:10H2O
Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O
Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O
Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -9.67 -23.42 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.64 -14.83 -5.19 Ca(OH)2
Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O
Sylvite -4.07 -3.17 0.90 KCl
Syngenite -5.66 -13.11 -7.45 K2Ca(SO4)2:H2O
Thenardite -3.79 -4.14 -0.35 Na2SO4
Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -1.28 -5.50 -4.22 0.000e+00 0 0.000e+00
Bischofite -8.02 -3.56 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 0.000e+00
Calcite -0.07 -8.48 -8.41 0.000e+00 0 0.000e+00
Carnallite -11.07 -6.74 4.33 0.000e+00 0 0.000e+00
Epsomite -2.94 -4.83 -1.88 0.000e+00 0 0.000e+00
Glauberite -4.40 -9.65 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.93 -5.51 -4.58 0.000e+00 0 0.000e+00
Halite -3.01 -1.44 1.57 0.000e+00 0 0.000e+00
Hexahydrite -3.19 -4.82 -1.63 0.000e+00 0 0.000e+00
Kieserite -4.68 -4.80 -0.12 0.000e+00 0 0.000e+00
Polyhalite -9.67 -23.42 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.401e-04 4.401e-04
C 8.425e-04 8.425e-04
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 1.527e-02 1.527e-02
----------------------------Description of solution----------------------------
pH = 8.000 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 31377
Density (g/cm<63>) = 1.01092
Volume (L) = 1.00789
Activity of water = 0.990
Ionic strength = 3.752e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.655e-04
Total CO2 (mol/kg) = 8.425e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 1
Gamma iterations = 1
Osmotic coefficient = 0.89876
Density of water = 0.99704
Total H = 1.110132e+02
Total O = 5.556982e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.670e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15
H+ 1.289e-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 3.006e-04 -3.356 -3.522 -0.166 25.17
C(4) 8.425e-04
HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.91
CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35
MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09
CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09
Ca 5.841e-03
Ca+2 5.841e-03 1.477e-03 -2.233 -2.831 -0.597 -16.97
Cl 2.930e-01
Cl- 2.930e-01 1.962e-01 -0.533 -0.707 -0.174 18.61
K 4.960e-03
K+ 4.960e-03 3.421e-03 -2.305 -2.466 -0.161 9.48
Mg 2.807e-02
Mg+2 2.805e-02 7.533e-03 -1.552 -2.123 -0.571 -20.69
MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09
MgOH+ 1.246e-06 1.158e-06 -5.904 -5.936 -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 2.124e-03 -1.816 -2.673 -0.857 17.32
HSO4- 2.958e-09 2.023e-09 -8.529 -8.694 -0.165 40.79
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.28 -5.50 -4.22 CaSO4
Aragonite -0.26 -8.48 -8.22 CaCO3
Arcanite -5.83 -7.60 -1.78 K2SO4
Bischofite -8.02 -3.56 4.46 MgCl2:6H2O
Bloedite -6.61 -8.96 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.24 -14.12 -10.88 Mg(OH)2
Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2
Calcite -0.07 -8.48 -8.41 CaCO3
Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2
Epsomite -2.94 -4.83 -1.88 MgSO4:7H2O
Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O
Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2
Glauberite -4.40 -9.65 -5.25 Na2Ca(SO4)2
Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O
H2O(g) -1.51 -0.00 1.50 H2O
Halite -3.01 -1.44 1.57 NaCl
Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O
Kainite -7.79 -7.98 -0.19 KMgClSO4:3H2O
Kalicinite -6.05 -16.11 -10.06 KHCO3
Kieserite -4.68 -4.80 -0.12 MgSO4:H2O
Labile_S -8.13 -13.80 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.93 -4.81 -0.89 MgSO4:4H2O
Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.06 -7.77 -7.83 MgCO3
Mirabilite -2.97 -4.19 -1.21 Na2SO4:10H2O
Misenite -75.63 -86.44 -10.81 K8H6(SO4)7
Nahcolite -3.64 -14.38 -10.74 NaHCO3
Natron -6.34 -7.16 -0.82 Na2CO3:10H2O
Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O
Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O
Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -9.67 -23.42 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.64 -14.83 -5.19 Ca(OH)2
Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O
Sylvite -4.07 -3.17 0.90 KCl
Syngenite -5.66 -13.11 -7.45 K2Ca(SO4)2:H2O
Thenardite -3.79 -4.14 -0.35 Na2SO4
Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 2.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
3.600e+01 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.78 -5.00 -4.22 0.000e+00 0 0.000e+00
Bischofite -6.81 -2.36 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.895e-04
Calcite 0.00 -8.41 -8.41 0.000e+00 3.012e-04 3.012e-04
Carnallite -9.04 -4.71 4.33 0.000e+00 0 0.000e+00
Epsomite -2.45 -4.33 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.90 -8.15 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.45 -5.03 -4.58 0.000e+00 0 0.000e+00
Halite -2.16 -0.59 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.69 -4.32 -1.63 0.000e+00 0 0.000e+00
Kieserite -4.14 -4.26 -0.12 0.000e+00 0 0.000e+00
Polyhalite -7.19 -20.94 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 1.252e-03 4.401e-04
C 7.164e-04 2.518e-04
Ca 1.576e-02 5.540e-03
Cl 8.339e-01 2.930e-01
K 1.411e-02 4.960e-03
Mg 7.987e-02 2.807e-02
Na 7.238e-01 2.544e-01
S 4.345e-02 1.527e-02
----------------------------Description of solution----------------------------
pH = 7.844 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 70390
Density (g/cm<63>) = 1.03527
Volume (L) = 0.35767
Activity of water = 0.972
Ionic strength = 1.065e+00
Mass of water (kg) = 3.514e-01
Total alkalinity (eq/kg) = 7.488e-04
Total CO2 (mol/kg) = 7.164e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 14
Gamma iterations = 3
Osmotic coefficient = 0.91518
Density of water = 0.99704
Total H = 3.901324e+01
Total O = 1.956834e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.461e-06 6.868e-07 -5.835 -6.163 -0.328 -2.00
H+ 1.634e-08 1.433e-08 -7.787 -7.844 -0.057 0.00
H2O 5.551e+01 9.722e-01 1.744 -0.012 0.000 18.07
Br 1.252e-03
Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.47
C(4) 7.164e-04
HCO3- 6.690e-04 3.379e-04 -3.175 -3.471 -0.297 27.45
CO3-2 1.911e-05 1.080e-06 -4.719 -5.967 -1.248 0.62
MgCO3 1.898e-05 1.898e-05 -4.722 -4.722 0.000 -17.09
CO2 9.322e-06 1.093e-05 -5.030 -4.961 0.069 29.09
Ca 1.576e-02
Ca+2 1.576e-02 3.634e-03 -1.802 -2.440 -0.637 -16.43
Cl 8.339e-01
Cl- 8.339e-01 5.002e-01 -0.079 -0.301 -0.222 18.97
K 1.411e-02
K+ 1.411e-02 8.951e-03 -1.850 -2.048 -0.198 9.88
Mg 7.987e-02
Mg+2 7.985e-02 2.075e-02 -1.098 -1.683 -0.585 -20.14
MgCO3 1.898e-05 1.898e-05 -4.722 -4.722 0.000 -17.09
MgOH+ 2.214e-06 2.185e-06 -5.655 -5.660 -0.006 (0)
Na 7.238e-01
Na+ 7.238e-01 5.136e-01 -0.140 -0.289 -0.149 -0.27
S(6) 4.345e-02
SO4-2 4.345e-02 2.733e-03 -1.362 -2.563 -1.201 19.41
HSO4- 6.105e-09 3.730e-09 -8.214 -8.428 -0.214 41.13
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.78 -5.00 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -4.88 -6.66 -1.78 K2SO4
Bischofite -6.81 -2.36 4.46 MgCl2:6H2O
Bloedite -5.09 -7.44 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.13 -14.01 -10.88 Mg(OH)2
Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2
Epsomite -2.45 -4.33 -1.88 MgSO4:7H2O
Gaylussite -5.59 -15.01 -9.42 CaNa2(CO3)2:5H2O
Glaserite -7.76 -11.56 -3.80 NaK3(SO4)2
Glauberite -2.90 -8.15 -5.25 Na2Ca(SO4)2
Gypsum -0.45 -5.03 -4.58 CaSO4:2H2O
H2O(g) -1.52 -0.01 1.50 H2O
Halite -2.16 -0.59 1.57 NaCl
Hexahydrite -2.69 -4.32 -1.63 MgSO4:6H2O
Kainite -6.44 -6.63 -0.19 KMgClSO4:3H2O
Kalicinite -5.80 -15.86 -10.06 KHCO3
Kieserite -4.14 -4.26 -0.12 MgSO4:H2O
Labile_S -5.64 -11.31 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.41 -4.30 -0.89 MgSO4:4H2O
Leonite -6.98 -10.96 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.18 -7.65 -7.83 MgCO3
Mirabilite -2.05 -3.26 -1.21 Na2SO4:10H2O
Misenite -70.59 -81.39 -10.81 K8H6(SO4)7
Nahcolite -3.36 -14.10 -10.74 NaHCO3
Natron -5.84 -6.67 -0.82 Na2CO3:10H2O
Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O
Pentahydrite -3.02 -4.31 -1.28 MgSO4:5H2O
Pirssonite -5.74 -14.98 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -7.19 -20.94 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.58 -14.77 -5.19 Ca(OH)2
Schoenite -6.65 -10.98 -4.33 K2Mg(SO4)2:6H2O
Sylvite -3.25 -2.35 0.90 KCl
Syngenite -4.23 -11.67 -7.45 K2Ca(SO4)2:H2O
Thenardite -2.79 -3.14 -0.35 Na2SO4
Trona -9.29 -20.67 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 3.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
4.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.66 -4.88 -4.22 0.000e+00 0 0.000e+00
Bischofite -6.53 -2.07 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.233e-05
Calcite 0.00 -8.41 -8.41 3.012e-04 3.355e-04 3.438e-05
Carnallite -8.57 -4.24 4.33 0.000e+00 0 0.000e+00
Epsomite -2.34 -4.22 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.56 -7.81 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.33 -4.91 -4.58 0.000e+00 0 0.000e+00
Halite -1.96 -0.39 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.57 -4.21 -1.63 0.000e+00 0 0.000e+00
Kieserite -4.01 -4.13 -0.12 0.000e+00 0 0.000e+00
Polyhalite -6.63 -20.37 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 1.575e-03 4.401e-04
C 6.624e-04 1.850e-04
Ca 1.971e-02 5.506e-03
Cl 1.049e+00 2.930e-01
K 1.775e-02 4.960e-03
Mg 1.005e-01 2.807e-02
Na 9.105e-01 2.544e-01
S 5.466e-02 1.527e-02
----------------------------Description of solution----------------------------
pH = 7.789 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 82775
Density (g/cm<63>) = 1.04463
Volume (L) = 0.28547
Activity of water = 0.965
Ionic strength = 1.339e+00
Mass of water (kg) = 2.794e-01
Total alkalinity (eq/kg) = 6.958e-04
Total CO2 (mol/kg) = 6.624e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 7
Gamma iterations = 3
Osmotic coefficient = 0.92661
Density of water = 0.99704
Total H = 3.101324e+01
Total O = 1.556817e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.368e-06 6.011e-07 -5.864 -6.221 -0.357 -1.59
H+ 1.728e-08 1.624e-08 -7.762 -7.789 -0.027 0.00
H2O 5.551e+01 9.647e-01 1.744 -0.016 0.000 18.07
Br 1.575e-03
Br- 1.575e-03 9.886e-04 -2.803 -3.005 -0.202 25.56
C(4) 6.624e-04
HCO3- 6.149e-04 2.957e-04 -3.211 -3.529 -0.318 28.02
MgCO3 1.952e-05 1.952e-05 -4.710 -4.710 0.000 -17.09
CO3-2 1.897e-05 8.336e-07 -4.722 -6.079 -1.357 1.25
CO2 8.949e-06 1.093e-05 -5.048 -4.961 0.087 29.09
Ca 1.971e-02
Ca+2 1.971e-02 4.708e-03 -1.705 -2.327 -0.622 -16.27
Cl 1.049e+00
Cl- 1.049e+00 6.168e-01 0.021 -0.210 -0.231 19.08
K 1.775e-02
K+ 1.775e-02 1.113e-02 -1.751 -1.954 -0.203 10.02
Mg 1.005e-01
Mg+2 1.005e-01 2.763e-02 -0.998 -1.559 -0.561 -19.97
MgCO3 1.952e-05 1.952e-05 -4.710 -4.710 0.000 -17.09
MgOH+ 2.584e-06 2.548e-06 -5.588 -5.594 -0.006 (0)
Na 9.105e-01
Na+ 9.105e-01 6.546e-01 -0.041 -0.184 -0.143 -0.14
S(6) 5.466e-02
SO4-2 5.466e-02 2.781e-03 -1.262 -2.556 -1.293 20.03
HSO4- 7.235e-09 4.304e-09 -8.141 -8.366 -0.226 41.22
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.66 -4.88 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -4.69 -6.46 -1.78 K2SO4
Bischofite -6.53 -2.07 4.46 MgCl2:6H2O
Bloedite -4.75 -7.10 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.12 -14.00 -10.88 Mg(OH)2
Burkeite -11.52 -12.29 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2
Epsomite -2.34 -4.22 -1.88 MgSO4:7H2O
Gaylussite -5.51 -14.93 -9.42 CaNa2(CO3)2:5H2O
Glaserite -7.35 -11.16 -3.80 NaK3(SO4)2
Glauberite -2.56 -7.81 -5.25 Na2Ca(SO4)2
Gypsum -0.33 -4.91 -4.58 CaSO4:2H2O
H2O(g) -1.52 -0.02 1.50 H2O
Halite -1.96 -0.39 1.57 NaCl
Hexahydrite -2.57 -4.21 -1.63 MgSO4:6H2O
Kainite -6.13 -6.32 -0.19 KMgClSO4:3H2O
Kalicinite -5.76 -15.82 -10.06 KHCO3
Kieserite -4.01 -4.13 -0.12 MgSO4:H2O
Labile_S -5.09 -10.76 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.29 -4.18 -0.89 MgSO4:4H2O
Leonite -6.66 -10.64 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.20 -7.64 -7.83 MgCO3
Mirabilite -1.87 -3.08 -1.21 Na2SO4:10H2O
Misenite -69.45 -80.26 -10.81 K8H6(SO4)7
Nahcolite -3.31 -14.05 -10.74 NaHCO3
Natron -5.78 -6.60 -0.82 Na2CO3:10H2O
Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O
Pentahydrite -2.91 -4.19 -1.28 MgSO4:5H2O
Pirssonite -5.65 -14.88 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -6.63 -20.37 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.58 -14.77 -5.19 Ca(OH)2
Schoenite -6.34 -10.67 -4.33 K2Mg(SO4)2:6H2O
Sylvite -3.06 -2.16 0.90 KCl
Syngenite -3.91 -11.36 -7.45 K2Ca(SO4)2:H2O
Thenardite -2.57 -2.92 -0.35 Na2SO4
Trona -9.15 -20.53 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 4.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
4.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.49 -4.71 -4.22 0.000e+00 0 0.000e+00
Bischofite -6.13 -1.68 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.086e-05
Calcite 0.00 -8.41 -8.41 3.355e-04 3.685e-04 3.298e-05
Carnallite -7.92 -3.59 4.33 0.000e+00 0 0.000e+00
Epsomite -2.20 -4.08 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.10 -7.35 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.18 -4.76 -4.58 0.000e+00 0 0.000e+00
Halite -1.70 -0.13 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.42 -4.06 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.83 -3.95 -0.12 0.000e+00 0 0.000e+00
Polyhalite -5.86 -19.61 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 2.123e-03 4.401e-04
C 5.846e-04 1.212e-04
Ca 2.640e-02 5.473e-03
Cl 1.414e+00 2.930e-01
K 2.393e-02 4.960e-03
Mg 1.354e-01 2.807e-02
Na 1.227e+00 2.544e-01
S 7.366e-02 1.527e-02
----------------------------Description of solution----------------------------
pH = 7.707 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 102793
Density (g/cm<63>) = 1.06015
Volume (L) = 0.21331
Activity of water = 0.952
Ionic strength = 1.805e+00
Mass of water (kg) = 2.073e-01
Total alkalinity (eq/kg) = 6.195e-04
Total CO2 (mol/kg) = 5.846e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 0.94927
Density of water = 0.99704
Total H = 2.301324e+01
Total O = 1.156801e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.229e-06 4.905e-07 -5.910 -6.309 -0.399 -0.90
H+ 1.834e-08 1.964e-08 -7.737 -7.707 0.030 0.00
H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000 18.07
Br 2.123e-03
Br- 2.123e-03 1.332e-03 -2.673 -2.875 -0.202 25.67
C(4) 5.846e-04
HCO3- 5.376e-04 2.413e-04 -3.270 -3.617 -0.348 28.97
MgCO3 2.035e-05 2.035e-05 -4.691 -4.691 0.000 -17.09
CO3-2 1.835e-05 5.627e-07 -4.736 -6.250 -1.513 2.21
CO2 8.352e-06 1.093e-05 -5.078 -4.961 0.117 29.09
Ca 2.640e-02
Ca+2 2.640e-02 6.975e-03 -1.578 -2.156 -0.578 -16.03
Cl 1.414e+00
Cl- 1.414e+00 8.141e-01 0.150 -0.089 -0.240 19.23
K 2.393e-02
K+ 2.393e-02 1.488e-02 -1.621 -1.827 -0.206 10.24
Mg 1.354e-01
Mg+2 1.354e-01 4.268e-02 -0.868 -1.370 -0.501 -19.72
MgCO3 2.035e-05 2.035e-05 -4.691 -4.691 0.000 -17.09
MgOH+ 3.318e-06 3.211e-06 -5.479 -5.493 -0.014 (0)
Na 1.227e+00
Na+ 1.227e+00 9.131e-01 0.089 -0.039 -0.128 0.06
S(6) 7.366e-02
SO4-2 7.366e-02 2.773e-03 -1.133 -2.557 -1.424 20.94
HSO4- 9.045e-09 5.188e-09 -8.044 -8.285 -0.241 41.36
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.49 -4.71 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -4.44 -6.21 -1.78 K2SO4
Bischofite -6.13 -1.68 4.46 MgCl2:6H2O
Bloedite -4.30 -6.65 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.11 -13.99 -10.88 Mg(OH)2
Burkeite -10.83 -11.60 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -7.92 -3.59 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2
Epsomite -2.20 -4.08 -1.88 MgSO4:7H2O
Gaylussite -5.42 -14.84 -9.42 CaNa2(CO3)2:5H2O
Glaserite -6.83 -10.64 -3.80 NaK3(SO4)2
Glauberite -2.10 -7.35 -5.25 Na2Ca(SO4)2
Gypsum -0.18 -4.76 -4.58 CaSO4:2H2O
H2O(g) -1.52 -0.02 1.50 H2O
Halite -1.70 -0.13 1.57 NaCl
Hexahydrite -2.42 -4.06 -1.63 MgSO4:6H2O
Kainite -5.72 -5.91 -0.19 KMgClSO4:3H2O
Kalicinite -5.73 -15.78 -10.06 KHCO3
Kieserite -3.83 -3.95 -0.12 MgSO4:H2O
Labile_S -4.36 -10.03 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.13 -4.01 -0.89 MgSO4:4H2O
Leonite -6.25 -10.22 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.21 -7.62 -7.83 MgCO3
Mirabilite -1.64 -2.85 -1.21 Na2SO4:10H2O
Misenite -67.95 -78.76 -10.81 K8H6(SO4)7
Nahcolite -3.25 -14.00 -10.74 NaHCO3
Natron -5.72 -6.54 -0.82 Na2CO3:10H2O
Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O
Pentahydrite -2.75 -4.03 -1.28 MgSO4:5H2O
Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -5.86 -19.61 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.59 -14.78 -5.19 Ca(OH)2
Schoenite -5.94 -10.27 -4.33 K2Mg(SO4)2:6H2O
Sylvite -2.82 -1.92 0.90 KCl
Syngenite -3.50 -10.95 -7.45 K2Ca(SO4)2:H2O
Thenardite -2.29 -2.64 -0.35 Na2SO4
Trona -8.98 -20.37 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 5.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
4.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.29 -4.51 -4.22 0.000e+00 0 0.000e+00
Bischofite -5.50 -1.05 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.608e-05
Calcite 0.00 -8.41 -8.41 3.685e-04 3.959e-04 2.741e-05
Carnallite -6.92 -2.59 4.33 0.000e+00 0 0.000e+00
Epsomite -1.99 -3.87 -1.88 0.000e+00 0 0.000e+00
Glauberite -1.49 -6.73 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 0.000e+00 7.967e-04 7.967e-04
Halite -1.29 0.28 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.20 -3.83 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.53 -3.66 -0.12 0.000e+00 0 0.000e+00
Polyhalite -4.84 -18.59 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.255e-03 4.401e-04
C 5.008e-04 6.771e-05
Ca 3.438e-02 4.649e-03
Cl 2.167e+00 2.930e-01
K 3.668e-02 4.960e-03
Mg 2.076e-01 2.807e-02
Na 1.881e+00 2.544e-01
S 1.071e-01 1.447e-02
----------------------------Description of solution----------------------------
pH = 7.589 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 148680
Density (g/cm<63>) = 1.09021
Volume (L) = 0.14120
Activity of water = 0.923
Ionic strength = 2.743e+00
Mass of water (kg) = 1.352e-01
Total alkalinity (eq/kg) = 5.444e-04
Total CO2 (mol/kg) = 5.008e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 11
Gamma iterations = 4
Osmotic coefficient = 1.00566
Density of water = 0.99704
Total H = 1.501005e+01
Total O = 7.563095e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.059e-06 3.625e-07 -5.975 -6.441 -0.465 0.41
H+ 1.781e-08 2.576e-08 -7.749 -7.589 0.160 0.00
H2O 5.551e+01 9.227e-01 1.744 -0.035 0.000 18.07
Br 3.255e-03
Br- 3.255e-03 2.104e-03 -2.487 -2.677 -0.190 25.84
C(4) 5.008e-04
HCO3- 4.495e-04 1.783e-04 -3.347 -3.749 -0.401 30.81
MgCO3 2.572e-05 2.572e-05 -4.590 -4.590 0.000 -17.09
CO3-2 1.830e-05 3.169e-07 -4.737 -6.499 -1.762 3.92
CO2 7.267e-06 1.093e-05 -5.139 -4.961 0.177 29.09
Ca 3.438e-02
Ca+2 3.438e-02 1.238e-02 -1.464 -1.907 -0.443 -15.60
Cl 2.167e+00
Cl- 2.167e+00 1.232e+00 0.336 0.091 -0.245 19.49
K 3.668e-02
K+ 3.668e-02 2.318e-02 -1.436 -1.635 -0.199 10.68
Mg 2.076e-01
Mg+2 2.076e-01 9.576e-02 -0.683 -1.019 -0.336 -19.25
MgCO3 2.572e-05 2.572e-05 -4.590 -4.590 0.000 -17.09
MgOH+ 5.848e-06 5.324e-06 -5.233 -5.274 -0.041 (0)
Na 1.881e+00
Na+ 1.881e+00 1.552e+00 0.274 0.191 -0.084 0.40
S(6) 1.071e-01
SO4-2 1.071e-01 2.492e-03 -0.970 -2.603 -1.633 22.47
HSO4- 1.129e-08 6.116e-09 -7.947 -8.214 -0.266 41.57
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.29 -4.51 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -4.10 -5.87 -1.78 K2SO4
Bischofite -5.50 -1.05 4.46 MgCl2:6H2O
Bloedite -3.64 -5.98 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.02 -13.90 -10.88 Mg(OH)2
Burkeite -9.79 -10.56 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -6.92 -2.59 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 1.16 -15.92 -17.08 CaMg(CO3)2
Epsomite -1.99 -3.87 -1.88 MgSO4:7H2O
Gaylussite -5.28 -14.70 -9.42 CaNa2(CO3)2:5H2O
Glaserite -6.12 -9.92 -3.80 NaK3(SO4)2
Glauberite -1.49 -6.73 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.54 -0.03 1.50 H2O
Halite -1.29 0.28 1.57 NaCl
Hexahydrite -2.20 -3.83 -1.63 MgSO4:6H2O
Kainite -5.08 -5.27 -0.19 KMgClSO4:3H2O
Kalicinite -5.66 -15.72 -10.06 KHCO3
Kieserite -3.53 -3.66 -0.12 MgSO4:H2O
Labile_S -3.35 -9.02 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -2.88 -3.76 -0.89 MgSO4:4H2O
Leonite -5.66 -9.64 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.32 -7.52 -7.83 MgCO3
Mirabilite -1.36 -2.57 -1.21 Na2SO4:10H2O
Misenite -66.03 -76.84 -10.81 K8H6(SO4)7
Nahcolite -3.16 -13.90 -10.74 NaHCO3
Natron -5.64 -6.47 -0.82 Na2CO3:10H2O
Nesquehonite -2.46 -7.62 -5.17 MgCO3:3H2O
Pentahydrite -2.51 -3.80 -1.28 MgSO4:5H2O
Pirssonite -5.36 -14.59 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -4.84 -18.59 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.60 -14.79 -5.19 Ca(OH)2
Schoenite -5.38 -9.71 -4.33 K2Mg(SO4)2:6H2O
Sylvite -2.44 -1.54 0.90 KCl
Syngenite -2.97 -10.42 -7.45 K2Ca(SO4)2:H2O
Thenardite -1.87 -2.22 -0.35 Na2SO4
Trona -8.70 -20.08 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.27 -4.50 -4.22 0.000e+00 0 0.000e+00
Bischofite -5.27 -0.81 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.545e-06
Calcite 0.00 -8.41 -8.41 3.959e-04 4.000e-04 4.103e-06
Carnallite -6.55 -2.22 4.33 0.000e+00 0 0.000e+00
Epsomite -1.92 -3.80 -1.88 0.000e+00 0 0.000e+00
Glauberite -1.34 -6.59 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 7.967e-04 1.612e-03 8.153e-04
Halite -1.14 0.43 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.13 -3.76 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.43 -3.55 -0.12 0.000e+00 0 0.000e+00
Polyhalite -4.62 -18.36 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.756e-03 4.401e-04
C 5.041e-04 5.906e-05
Ca 3.268e-02 3.829e-03
Cl 2.501e+00 2.930e-01
K 4.233e-02 4.960e-03
Mg 2.396e-01 2.807e-02
Na 2.171e+00 2.544e-01
S 1.166e-01 1.366e-02
----------------------------Description of solution----------------------------
pH = 7.567 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 174494
Density (g/cm<63>) = 1.10240
Volume (L) = 0.12317
Activity of water = 0.909
Ionic strength = 3.137e+00
Mass of water (kg) = 1.172e-01
Total alkalinity (eq/kg) = 5.582e-04
Total CO2 (mol/kg) = 5.041e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 8
Gamma iterations = 3
Osmotic coefficient = 1.03338
Density of water = 0.99704
Total H = 1.300679e+01
Total O = 6.558181e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.044e-06 3.396e-07 -5.981 -6.469 -0.488 0.95
H+ 1.625e-08 2.710e-08 -7.789 -7.567 0.222 0.00
H2O 5.551e+01 9.093e-01 1.744 -0.041 0.000 18.07
Br 3.756e-03
Br- 3.756e-03 2.477e-03 -2.425 -2.606 -0.181 25.90
C(4) 5.041e-04
HCO3- 4.452e-04 1.671e-04 -3.351 -3.777 -0.426 31.57
MgCO3 3.217e-05 3.217e-05 -4.493 -4.493 0.000 -17.09
CO3-2 1.989e-05 2.822e-07 -4.701 -6.549 -1.848 4.58
CO2 6.853e-06 1.093e-05 -5.164 -4.961 0.203 29.09
Ca 3.268e-02
Ca+2 3.268e-02 1.390e-02 -1.486 -1.857 -0.371 -15.43
Cl 2.501e+00
Cl- 2.501e+00 1.424e+00 0.398 0.154 -0.244 19.58
K 4.233e-02
K+ 4.233e-02 2.716e-02 -1.373 -1.566 -0.193 10.86
Mg 2.396e-01
Mg+2 2.395e-01 1.345e-01 -0.621 -0.871 -0.251 -19.06
MgCO3 3.217e-05 3.217e-05 -4.493 -4.493 0.000 -17.09
MgOH+ 7.904e-06 7.006e-06 -5.102 -5.155 -0.052 (0)
Na 2.171e+00
Na+ 2.171e+00 1.891e+00 0.337 0.277 -0.060 0.52
S(6) 1.166e-01
SO4-2 1.166e-01 2.285e-03 -0.933 -2.641 -1.708 23.04
HSO4- 1.112e-08 5.900e-09 -7.954 -8.229 -0.275 41.65
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.27 -4.50 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -4.00 -5.77 -1.78 K2SO4
Bischofite -5.27 -0.81 4.46 MgCl2:6H2O
Bloedite -3.42 -5.76 -2.35 Na2Mg(SO4)2:4H2O
Brucite -2.93 -13.81 -10.88 Mg(OH)2
Burkeite -9.40 -10.17 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -6.55 -2.22 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 1.26 -15.83 -17.08 CaMg(CO3)2
Epsomite -1.92 -3.80 -1.88 MgSO4:7H2O
Gaylussite -5.19 -14.61 -9.42 CaNa2(CO3)2:5H2O
Glaserite -5.90 -9.70 -3.80 NaK3(SO4)2
Glauberite -1.34 -6.59 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.54 -0.04 1.50 H2O
Halite -1.14 0.43 1.57 NaCl
Hexahydrite -2.13 -3.76 -1.63 MgSO4:6H2O
Kainite -4.86 -5.05 -0.19 KMgClSO4:3H2O
Kalicinite -5.62 -15.68 -10.06 KHCO3
Kieserite -3.43 -3.55 -0.12 MgSO4:H2O
Labile_S -3.08 -8.76 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -2.79 -3.68 -0.89 MgSO4:4H2O
Leonite -5.47 -9.45 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.41 -7.42 -7.83 MgCO3
Mirabilite -1.29 -2.50 -1.21 Na2SO4:10H2O
Misenite -65.61 -76.42 -10.81 K8H6(SO4)7
Nahcolite -3.10 -13.84 -10.74 NaHCO3
Natron -5.58 -6.41 -0.82 Na2CO3:10H2O
Nesquehonite -2.38 -7.54 -5.17 MgCO3:3H2O
Pentahydrite -2.43 -3.72 -1.28 MgSO4:5H2O
Pirssonite -5.25 -14.48 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -4.62 -18.36 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.60 -14.79 -5.19 Ca(OH)2
Schoenite -5.21 -9.53 -4.33 K2Mg(SO4)2:6H2O
Sylvite -2.31 -1.41 0.90 KCl
Syngenite -2.86 -10.31 -7.45 K2Ca(SO4)2:H2O
Thenardite -1.74 -2.09 -0.35 Na2SO4
Trona -8.53 -19.92 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 7.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.25 -4.48 -4.22 0.000e+00 0 0.000e+00
Bischofite -4.97 -0.52 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.529e-06
Calcite 0.00 -8.41 -8.41 4.000e-04 4.038e-04 3.764e-06
Carnallite -6.10 -1.77 4.33 0.000e+00 0 0.000e+00
Epsomite -1.84 -3.72 -1.88 0.000e+00 0 0.000e+00
Glauberite -1.15 -6.40 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 1.612e-03 2.479e-03 8.666e-04
Halite -0.96 0.61 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.03 -3.67 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.29 -3.41 -0.12 0.000e+00 0 0.000e+00
Polyhalite -4.33 -18.08 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.440e-03 4.401e-04
C 5.122e-04 5.077e-05
Ca 2.985e-02 2.959e-03
Cl 2.957e+00 2.930e-01
K 5.004e-02 4.960e-03
Mg 2.832e-01 2.807e-02
Na 2.566e+00 2.544e-01
S 1.291e-01 1.279e-02
----------------------------Description of solution----------------------------
pH = 7.538 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 219501
Density (g/cm<63>) = 1.11852
Volume (L) = 0.10515
Activity of water = 0.890
Ionic strength = 3.673e+00
Mass of water (kg) = 9.912e-02
Total alkalinity (eq/kg) = 5.839e-04
Total CO2 (mol/kg) = 5.122e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 8
Gamma iterations = 3
Osmotic coefficient = 1.07278
Density of water = 0.99704
Total H = 1.100332e+01
Total O = 5.552962e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.021e-06 3.112e-07 -5.991 -6.507 -0.516 1.67
H+ 1.422e-08 2.895e-08 -7.847 -7.538 0.309 0.00
H2O 5.551e+01 8.902e-01 1.744 -0.051 0.000 18.07
Br 4.440e-03
Br- 4.440e-03 3.023e-03 -2.353 -2.520 -0.167 25.97
C(4) 5.122e-04
HCO3- 4.407e-04 1.531e-04 -3.356 -3.815 -0.459 32.59
MgCO3 4.340e-05 4.340e-05 -4.363 -4.363 0.000 -17.09
CO3-2 2.178e-05 2.421e-07 -4.662 -6.616 -1.954 5.43
CO2 6.329e-06 1.093e-05 -5.199 -4.961 0.237 29.09
Ca 2.985e-02
Ca+2 2.985e-02 1.621e-02 -1.525 -1.790 -0.265 -15.20
Cl 2.957e+00
Cl- 2.957e+00 1.695e+00 0.471 0.229 -0.242 19.69
K 5.004e-02
K+ 5.004e-02 3.297e-02 -1.301 -1.482 -0.181 11.10
Mg 2.832e-01
Mg+2 2.831e-01 2.115e-01 -0.548 -0.675 -0.127 -18.81
MgCO3 4.340e-05 4.340e-05 -4.363 -4.363 0.000 -17.09
MgOH+ 1.185e-05 1.010e-05 -4.926 -4.996 -0.070 (0)
Na 2.566e+00
Na+ 2.566e+00 2.425e+00 0.409 0.385 -0.025 0.68
S(6) 1.291e-01
SO4-2 1.291e-01 2.045e-03 -0.889 -2.689 -1.800 23.74
HSO4- 1.093e-08 5.642e-09 -7.962 -8.249 -0.287 41.74
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.25 -4.48 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -3.88 -5.65 -1.78 K2SO4
Bischofite -4.97 -0.52 4.46 MgCl2:6H2O
Bloedite -3.14 -5.49 -2.35 Na2Mg(SO4)2:4H2O
Brucite -2.81 -13.69 -10.88 Mg(OH)2
Burkeite -8.91 -9.69 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -6.10 -1.77 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 1.39 -15.70 -17.08 CaMg(CO3)2
Epsomite -1.84 -3.72 -1.88 MgSO4:7H2O
Gaylussite -5.08 -14.51 -9.42 CaNa2(CO3)2:5H2O
Glaserite -5.64 -9.44 -3.80 NaK3(SO4)2
Glauberite -1.15 -6.40 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.55 -0.05 1.50 H2O
Halite -0.96 0.61 1.57 NaCl
Hexahydrite -2.03 -3.67 -1.63 MgSO4:6H2O
Kainite -4.58 -4.77 -0.19 KMgClSO4:3H2O
Kalicinite -5.58 -15.64 -10.06 KHCO3
Kieserite -3.29 -3.41 -0.12 MgSO4:H2O
Labile_S -2.75 -8.42 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -2.68 -3.57 -0.89 MgSO4:4H2O
Leonite -5.24 -9.22 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.54 -7.29 -7.83 MgCO3
Mirabilite -1.21 -2.43 -1.21 Na2SO4:10H2O
Misenite -65.10 -75.91 -10.81 K8H6(SO4)7
Nahcolite -3.03 -13.77 -10.74 NaHCO3
Natron -5.53 -6.35 -0.82 Na2CO3:10H2O
Nesquehonite -2.28 -7.44 -5.17 MgCO3:3H2O
Pentahydrite -2.33 -3.62 -1.28 MgSO4:5H2O
Pirssonite -5.12 -14.35 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -4.33 -18.08 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.61 -14.80 -5.19 Ca(OH)2
Schoenite -4.99 -9.32 -4.33 K2Mg(SO4)2:6H2O
Sylvite -2.15 -1.25 0.90 KCl
Syngenite -2.74 -10.18 -7.45 K2Ca(SO4)2:H2O
Thenardite -1.57 -1.92 -0.35 Na2SO4
Trona -8.33 -19.72 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 8.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.23 -4.45 -4.22 0.000e+00 0 0.000e+00
Bischofite -4.59 -0.14 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.497e-06
Calcite 0.00 -8.41 -8.41 4.038e-04 4.067e-04 2.917e-06
Carnallite -5.52 -1.19 4.33 0.000e+00 0 0.000e+00
Epsomite -1.72 -3.60 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.90 -6.15 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 2.479e-03 3.385e-03 9.069e-04
Halite -0.72 0.85 1.57 0.000e+00 0 0.000e+00
Hexahydrite -1.90 -3.54 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.09 -3.21 -0.12 0.000e+00 0 0.000e+00
Polyhalite -3.94 -17.68 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 5.429e-03 4.401e-04
C 5.348e-04 4.335e-05
Ca 2.528e-02 2.049e-03
Cl 3.615e+00 2.930e-01
K 6.118e-02 4.960e-03
Mg 3.463e-01 2.807e-02
Na 3.138e+00 2.544e-01
S 1.466e-01 1.189e-02
----------------------------Description of solution----------------------------
pH = 7.499 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 286526
Density (g/cm<63>) = 1.14090
Volume (L) = 0.08716
Activity of water = 0.861
Ionic strength = 4.446e+00
Mass of water (kg) = 8.107e-02
Total alkalinity (eq/kg) = 6.419e-04
Total CO2 (mol/kg) = 5.348e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 4
Osmotic coefficient = 1.13243
Density of water = 0.99704
Total H = 8.999696e+00
Total O = 4.547503e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 9.842e-07 2.751e-07 -6.007 -6.561 -0.554 2.70
H+ 1.157e-08 3.168e-08 -7.937 -7.499 0.438 0.00
H2O 5.551e+01 8.610e-01 1.744 -0.065 0.000 18.07
Br 5.429e-03
Br- 5.429e-03 3.896e-03 -2.265 -2.409 -0.144 26.05
C(4) 5.348e-04
HCO3- 4.384e-04 1.353e-04 -3.358 -3.869 -0.511 34.06
MgCO3 6.664e-05 6.664e-05 -4.176 -4.176 0.000 -17.09
CO3-2 2.405e-05 1.956e-07 -4.619 -6.709 -2.090 6.59
CO2 5.644e-06 1.093e-05 -5.248 -4.961 0.287 29.09
Ca 2.528e-02
Ca+2 2.528e-02 2.006e-02 -1.597 -1.698 -0.100 -14.89
Cl 3.615e+00
Cl- 3.615e+00 2.107e+00 0.558 0.324 -0.234 19.84
K 6.118e-02
K+ 6.118e-02 4.220e-02 -1.213 -1.375 -0.161 11.44
Mg 3.463e-01
Mg+2 3.462e-01 4.020e-01 -0.461 -0.396 0.065 -18.46
MgCO3 6.664e-05 6.664e-05 -4.176 -4.176 0.000 -17.09
MgOH+ 2.114e-05 1.696e-05 -4.675 -4.771 -0.096 (0)
Na 3.138e+00
Na+ 3.138e+00 3.371e+00 0.497 0.528 0.031 0.88
S(6) 1.466e-01
SO4-2 1.466e-01 1.766e-03 -0.834 -2.753 -1.919 24.68
HSO4- 1.072e-08 5.331e-09 -7.970 -8.273 -0.303 41.85
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.23 -4.45 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -3.73 -5.50 -1.78 K2SO4
Bischofite -4.59 -0.14 4.46 MgCl2:6H2O
Bloedite -2.76 -5.11 -2.35 Na2Mg(SO4)2:4H2O
Brucite -2.64 -13.52 -10.88 Mg(OH)2
Burkeite -8.28 -9.05 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -5.52 -1.19 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 1.57 -15.51 -17.08 CaMg(CO3)2
Epsomite -1.72 -3.60 -1.88 MgSO4:7H2O
Gaylussite -4.96 -14.38 -9.42 CaNa2(CO3)2:5H2O
Glaserite -5.30 -9.10 -3.80 NaK3(SO4)2
Glauberite -0.90 -6.15 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.57 -0.07 1.50 H2O
Halite -0.72 0.85 1.57 NaCl
Hexahydrite -1.90 -3.54 -1.63 MgSO4:6H2O
Kainite -4.20 -4.39 -0.19 KMgClSO4:3H2O
Kalicinite -5.52 -15.58 -10.06 KHCO3
Kieserite -3.09 -3.21 -0.12 MgSO4:H2O
Labile_S -2.30 -7.98 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -2.52 -3.41 -0.89 MgSO4:4H2O
Leonite -4.93 -8.91 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.73 -7.10 -7.83 MgCO3
Mirabilite -1.13 -2.35 -1.21 Na2SO4:10H2O
Misenite -64.46 -75.26 -10.81 K8H6(SO4)7
Nahcolite -2.94 -13.68 -10.74 NaHCO3
Natron -5.48 -6.30 -0.82 Na2CO3:10H2O
Nesquehonite -2.13 -7.30 -5.17 MgCO3:3H2O
Pentahydrite -2.19 -3.47 -1.28 MgSO4:5H2O
Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -3.94 -17.68 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.63 -14.82 -5.19 Ca(OH)2
Schoenite -4.71 -9.04 -4.33 K2Mg(SO4)2:6H2O
Sylvite -1.95 -1.05 0.90 KCl
Syngenite -2.57 -10.02 -7.45 K2Ca(SO4)2:H2O
Thenardite -1.35 -1.70 -0.35 Na2SO4
Trona -8.08 -19.46 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 9.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.17 -4.40 -4.22 0.000e+00 0 0.000e+00
Bischofite -4.06 0.39 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.600e-06
Calcite 0.00 -8.41 -8.41 4.067e-04 4.070e-04 3.040e-07
Carnallite -4.72 -0.39 4.33 0.000e+00 0 0.000e+00
Epsomite -1.56 -3.44 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.53 -5.77 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 3.385e-03 4.283e-03 8.980e-04
Halite -0.39 1.18 1.57 0.000e+00 0 0.000e+00
Hexahydrite -1.71 -3.35 -1.63 0.000e+00 0 0.000e+00
Kieserite -2.77 -2.89 -0.12 0.000e+00 0 0.000e+00
Polyhalite -3.34 -17.08 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 6.984e-03 4.401e-04
C 6.101e-04 3.845e-05
Ca 1.826e-02 1.151e-03
Cl 4.650e+00 2.930e-01
K 7.870e-02 4.960e-03
Mg 4.454e-01 2.807e-02
Na 4.036e+00 2.544e-01
S 1.743e-01 1.099e-02
----------------------------Description of solution----------------------------
pH = 7.443 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 361202
Density (g/cm<63>) = 1.17416
Volume (L) = 0.06922
Activity of water = 0.812
Ionic strength = 5.662e+00
Mass of water (kg) = 6.302e-02
Total alkalinity (eq/kg) = 8.161e-04
Total CO2 (mol/kg) = 6.101e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
Iterations = 11
Gamma iterations = 4
Osmotic coefficient = 1.23145
Density of water = 0.99704
Total H = 6.996104e+00
Total O = 3.542104e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 9.266e-07 2.276e-07 -6.033 -6.643 -0.610 4.28
H+ 8.144e-09 3.609e-08 -8.089 -7.443 0.647 0.00
H2O 5.551e+01 8.116e-01 1.744 -0.091 0.000 18.07
Br 6.984e-03
Br- 6.984e-03 5.509e-03 -2.156 -2.259 -0.103 26.15
C(4) 6.101e-04
HCO3- 4.476e-04 1.120e-04 -3.349 -3.951 -0.602 36.32
MgCO3 1.312e-04 1.312e-04 -3.882 -3.882 0.000 -17.09
CO3-2 2.658e-05 1.420e-07 -4.575 -6.848 -2.272 8.30
CO2 4.716e-06 1.093e-05 -5.326 -4.961 0.365 29.09
Ca 1.826e-02
Ca+2 1.826e-02 2.763e-02 -1.739 -1.559 0.180 -14.41
Cl 4.650e+00
Cl- 4.650e+00 2.810e+00 0.667 0.449 -0.219 20.04
K 7.870e-02
K+ 7.870e-02 5.915e-02 -1.104 -1.228 -0.124 11.98
Mg 4.454e-01
Mg+2 4.452e-01 1.090e+00 -0.351 0.038 0.389 -17.92
MgCO3 1.312e-04 1.312e-04 -3.882 -3.882 0.000 -17.09
MgOH+ 5.200e-05 3.806e-05 -4.284 -4.420 -0.136 (0)
Na 4.036e+00
Na+ 4.036e+00 5.423e+00 0.606 0.734 0.128 1.18
S(6) 1.743e-01
SO4-2 1.743e-01 1.444e-03 -0.759 -2.841 -2.082 25.99
HSO4- 1.061e-08 4.964e-09 -7.974 -8.304 -0.330 42.00
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.17 -4.40 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -3.52 -5.30 -1.78 K2SO4
Bischofite -4.06 0.39 4.46 MgCl2:6H2O
Bloedite -2.19 -4.54 -2.35 Na2Mg(SO4)2:4H2O
Brucite -2.37 -13.25 -10.88 Mg(OH)2
Burkeite -7.35 -8.12 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 1.87 -15.22 -17.08 CaMg(CO3)2
Epsomite -1.56 -3.44 -1.88 MgSO4:7H2O
Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O
Glaserite -4.83 -8.63 -3.80 NaK3(SO4)2
Glauberite -0.53 -5.77 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.59 -0.09 1.50 H2O
Halite -0.39 1.18 1.57 NaCl
Hexahydrite -1.71 -3.35 -1.63 MgSO4:6H2O
Kainite -3.66 -3.85 -0.19 KMgClSO4:3H2O
Kalicinite -5.46 -15.52 -10.06 KHCO3
Kieserite -2.77 -2.89 -0.12 MgSO4:H2O
Labile_S -1.65 -7.32 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -2.28 -3.17 -0.89 MgSO4:4H2O
Leonite -4.48 -8.46 -3.98 K2Mg(SO4)2:4H2O
Magnesite 1.02 -6.81 -7.83 MgCO3
Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O
Misenite -63.56 -74.36 -10.81 K8H6(SO4)7
Nahcolite -2.81 -13.56 -10.74 NaHCO3
Natron -5.46 -6.29 -0.82 Na2CO3:10H2O
Nesquehonite -1.92 -7.08 -5.17 MgCO3:3H2O
Pentahydrite -1.97 -3.26 -1.28 MgSO4:5H2O
Pirssonite -4.73 -13.97 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -3.34 -17.08 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.65 -14.84 -5.19 Ca(OH)2
Schoenite -4.32 -8.64 -4.33 K2Mg(SO4)2:6H2O
Sylvite -1.68 -0.78 0.90 KCl
Syngenite -2.34 -9.79 -7.45 K2Ca(SO4)2:H2O
Thenardite -1.02 -1.37 -0.35 Na2SO4
Trona -7.73 -19.12 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 10.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.09 -4.32 -4.22 0.000e+00 0 0.000e+00
Bischofite -3.42 1.04 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.372e-06
Calcite 0.00 -8.41 -8.41 4.070e-04 3.988e-04 -8.255e-06
Carnallite -3.73 0.60 4.33 0.000e+00 0 0.000e+00
Epsomite -1.30 -3.18 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.02 -5.26 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 4.283e-03 4.974e-03 6.905e-04
Halite 0.00 1.57 1.57 0.000e+00 2.351e-02 2.351e-02
Hexahydrite -1.42 -3.05 -1.63 0.000e+00 0 0.000e+00
Kieserite -2.28 -2.40 -0.12 0.000e+00 0 0.000e+00
Polyhalite -2.39 -16.13 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 9.785e-03 4.401e-04
C 9.189e-04 4.133e-05
Ca 1.041e-02 4.684e-04
Cl 5.992e+00 2.695e-01
K 1.103e-01 4.960e-03
Mg 6.241e-01 2.807e-02
Na 5.132e+00 2.309e-01
S 2.289e-01 1.030e-02
----------------------------Description of solution----------------------------
pH = 7.386 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 467675
Density (g/cm<63>) = 1.21571
Volume (L) = 0.05081
Activity of water = 0.741
Ionic strength = 7.348e+00
Mass of water (kg) = 4.498e-02
Total alkalinity (eq/kg) = 1.510e-03
Total CO2 (mol/kg) = 9.189e-04
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39
Iterations = 15
Gamma iterations = 5
Osmotic coefficient = 1.37574
Density of water = 0.99704
Total H = 4.993342e+00
Total O = 2.537975e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 9.088e-07 1.825e-07 -6.042 -6.739 -0.697 6.43
H+ 4.789e-09 4.109e-08 -8.320 -7.386 0.933 0.00
H2O 5.551e+01 7.407e-01 1.744 -0.130 0.000 18.07
Br 9.785e-03
Br- 9.785e-03 8.941e-03 -2.009 -2.049 -0.039 26.24
C(4) 9.189e-04
HCO3- 5.085e-04 8.977e-05 -3.294 -4.047 -0.753 39.43
MgCO3 3.749e-04 3.749e-04 -3.426 -3.426 0.000 -17.09
CO3-2 3.187e-05 1.000e-07 -4.497 -7.000 -2.503 10.50
CO2 3.702e-06 1.093e-05 -5.432 -4.961 0.470 29.09
Ca 1.041e-02
Ca+2 1.041e-02 3.923e-02 -1.982 -1.406 0.576 -13.76
Cl 5.992e+00
Cl- 5.992e+00 3.854e+00 0.778 0.586 -0.192 20.28
K 1.103e-01
K+ 1.103e-01 9.456e-02 -0.958 -1.024 -0.067 12.71
Mg 6.241e-01
Mg+2 6.235e-01 4.422e+00 -0.205 0.646 0.851 -17.19
MgCO3 3.749e-04 3.749e-04 -3.426 -3.426 0.000 -17.09
MgOH+ 1.876e-04 1.238e-04 -3.727 -3.907 -0.181 (0)
Na 5.132e+00
Na+ 5.132e+00 9.641e+00 0.710 0.984 0.274 1.54
S(6) 2.289e-01
SO4-2 2.289e-01 1.221e-03 -0.640 -2.913 -2.273 27.60
HSO4- 1.093e-08 4.778e-09 -7.961 -8.321 -0.359 42.17
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.09 -4.32 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -3.19 -4.96 -1.78 K2SO4
Bischofite -3.42 1.04 4.46 MgCl2:6H2O
Bloedite -1.39 -3.73 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.95 -12.83 -10.88 Mg(OH)2
Burkeite -6.15 -6.92 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -3.73 0.60 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 2.32 -14.76 -17.08 CaMg(CO3)2
Epsomite -1.30 -3.18 -1.88 MgSO4:7H2O
Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O
Glaserite -4.11 -7.92 -3.80 NaK3(SO4)2
Glauberite -0.02 -5.26 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.63 -0.13 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -1.42 -3.05 -1.63 MgSO4:6H2O
Kainite -2.90 -3.10 -0.19 KMgClSO4:3H2O
Kalicinite -5.35 -15.41 -10.06 KHCO3
Kieserite -2.28 -2.40 -0.12 MgSO4:H2O
Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -1.90 -2.79 -0.89 MgSO4:4H2O
Leonite -3.77 -7.75 -3.98 K2Mg(SO4)2:4H2O
Magnesite 1.48 -6.35 -7.83 MgCO3
Mirabilite -1.03 -2.25 -1.21 Na2SO4:10H2O
Misenite -62.10 -72.91 -10.81 K8H6(SO4)7
Nahcolite -2.66 -13.40 -10.74 NaHCO3
Natron -5.51 -6.33 -0.82 Na2CO3:10H2O
Nesquehonite -1.58 -6.75 -5.17 MgCO3:3H2O
Pentahydrite -1.63 -2.92 -1.28 MgSO4:5H2O
Pirssonite -4.46 -13.70 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -2.39 -16.13 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.69 -14.88 -5.19 Ca(OH)2
Schoenite -3.68 -8.01 -4.33 K2Mg(SO4)2:6H2O
Sylvite -1.34 -0.44 0.90 KCl
Syngenite -1.96 -9.41 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.60 -0.95 -0.35 Na2SO4
Trona -7.31 -18.69 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 11.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -4.31 -4.22 0.000e+00 0 0.000e+00
Bischofite -3.11 1.35 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.290e-06
Calcite 0.00 -8.41 -8.41 3.988e-04 3.955e-04 -3.298e-06
Carnallite -3.16 1.17 4.33 0.000e+00 0 0.000e+00
Epsomite -0.99 -2.87 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.25 -5.25 0.000e+00 2.083e-03 2.083e-03
Gypsum 0.00 -4.58 -4.58 4.974e-03 3.136e-03 -1.838e-03
Halite 0.00 1.57 1.57 2.351e-02 1.304e-01 1.069e-01
Hexahydrite -1.10 -2.73 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.93 -2.05 -0.12 0.000e+00 0 0.000e+00
Polyhalite -1.50 -15.24 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 1.628e-02 4.401e-04
C 1.492e-03 4.034e-05
Ca 8.381e-03 2.265e-04
Cl 6.017e+00 1.626e-01
K 1.835e-01 4.960e-03
Mg 1.038e+00 2.807e-02
Na 4.431e+00 1.198e-01
S 2.948e-01 7.969e-03
----------------------------Description of solution----------------------------
pH = 7.401 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 485346
Density (g/cm<63>) = 1.22311
Volume (L) = 0.03045
Activity of water = 0.731
Ionic strength = 8.005e+00
Mass of water (kg) = 2.703e-02
Total alkalinity (eq/kg) = 2.758e-03
Total CO2 (mol/kg) = 1.492e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.63
Iterations = 12
Gamma iterations = 4
Osmotic coefficient = 1.45106
Density of water = 0.99704
Total H = 3.000694e+00
Total O = 1.532339e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.282e-06 1.862e-07 -5.892 -6.730 -0.838 7.26
H+ 4.074e-09 3.973e-08 -8.390 -7.401 0.989 0.00
H2O 5.551e+01 7.309e-01 1.744 -0.136 0.000 18.07
Br 1.628e-02
Br- 1.628e-02 1.610e-02 -1.788 -1.793 -0.005 26.27
C(4) 1.492e-03
MgCO3 8.259e-04 8.259e-04 -3.083 -3.083 0.000 -17.09
HCO3- 5.979e-04 9.160e-05 -3.223 -4.038 -0.815 40.62
CO3-2 6.517e-05 1.056e-07 -4.186 -6.976 -2.791 11.32
CO2 3.523e-06 1.093e-05 -5.453 -4.961 0.492 29.09
Ca 8.381e-03
Ca+2 8.381e-03 3.718e-02 -2.077 -1.430 0.647 -13.51
Cl 6.017e+00
Cl- 6.017e+00 3.973e+00 0.779 0.599 -0.180 20.37
K 1.835e-01
K+ 1.835e-01 1.658e-01 -0.736 -0.780 -0.044 13.00
Mg 1.038e+00
Mg+2 1.037e+00 9.232e+00 0.016 0.965 0.949 -16.91
MgCO3 8.259e-04 8.259e-04 -3.083 -3.083 0.000 -17.09
MgOH+ 3.764e-04 2.637e-04 -3.424 -3.579 -0.155 (0)
Na 4.431e+00
Na+ 4.431e+00 9.351e+00 0.647 0.971 0.324 1.67
S(6) 2.948e-01
SO4-2 2.948e-01 1.323e-03 -0.530 -2.879 -2.348 28.17
HSO4- 9.623e-09 5.007e-09 -8.017 -8.300 -0.284 42.23
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.08 -4.31 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.66 -4.44 -1.78 K2SO4
Bischofite -3.11 1.35 4.46 MgCl2:6H2O
Bloedite -1.05 -3.39 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.61 -12.49 -10.88 Mg(OH)2
Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -3.16 1.17 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 2.67 -14.42 -17.08 CaMg(CO3)2
Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O
Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O
Glaserite -3.32 -7.13 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.64 -0.14 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -1.10 -2.73 -1.63 MgSO4:6H2O
Kainite -2.31 -2.50 -0.19 KMgClSO4:3H2O
Kalicinite -5.10 -15.16 -10.06 KHCO3
Kieserite -1.93 -2.05 -0.12 MgSO4:H2O
Labile_S -0.78 -6.45 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -1.57 -2.46 -0.89 MgSO4:4H2O
Leonite -2.92 -6.90 -3.98 K2Mg(SO4)2:4H2O
Magnesite 1.82 -6.01 -7.83 MgCO3
Mirabilite -1.08 -2.30 -1.21 Na2SO4:10H2O
Misenite -59.99 -70.80 -10.81 K8H6(SO4)7
Nahcolite -2.66 -13.41 -10.74 NaHCO3
Natron -5.57 -6.40 -0.82 Na2CO3:10H2O
Nesquehonite -1.25 -6.42 -5.17 MgCO3:3H2O
Pentahydrite -1.31 -2.59 -1.28 MgSO4:5H2O
Pirssonite -4.48 -13.71 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -1.50 -15.24 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.70 -14.89 -5.19 Ca(OH)2
Schoenite -2.84 -7.17 -4.33 K2Mg(SO4)2:6H2O
Sylvite -1.08 -0.18 0.90 KCl
Syngenite -1.44 -8.88 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.59 -0.94 -0.35 Na2SO4
Trona -7.33 -18.71 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 12.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
2.500e-01 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -4.30 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.98 1.48 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.288e-06
Calcite 0.00 -8.41 -8.41 3.955e-04 3.925e-04 -3.000e-06
Carnallite -2.94 1.39 4.33 0.000e+00 0 0.000e+00
Epsomite -0.87 -2.75 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 2.083e-03 2.596e-03 5.130e-04
Gypsum 0.00 -4.58 -4.58 3.136e-03 2.681e-03 -4.547e-04
Halite 0.00 1.57 1.57 1.304e-01 1.570e-01 2.654e-02
Hexahydrite -0.97 -2.61 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.79 -1.91 -0.12 0.000e+00 0 0.000e+00
Polyhalite -1.16 -14.90 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 1.952e-02 4.401e-04
C 1.865e-03 4.205e-05
Ca 7.595e-03 1.712e-04
Cl 6.037e+00 1.361e-01
K 2.200e-01 4.960e-03
Mg 1.245e+00 2.807e-02
Na 4.091e+00 9.222e-02
S 3.282e-01 7.397e-03
----------------------------Description of solution----------------------------
pH = 7.403 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 496096
Density (g/cm<63>) = 1.22704
Volume (L) = 0.02536
Activity of water = 0.725
Ionic strength = 8.343e+00
Mass of water (kg) = 2.254e-02
Total alkalinity (eq/kg) = 3.573e-03
Total CO2 (mol/kg) = 1.865e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 1.49165
Density of water = 0.99704
Total H = 2.502512e+00
Total O = 1.280970e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.502e-06 1.859e-07 -5.823 -6.731 -0.907 7.68
H+ 3.767e-09 3.950e-08 -8.424 -7.403 1.021 0.00
H2O 5.551e+01 7.253e-01 1.744 -0.139 0.000 18.07
Br 1.952e-02
Br- 1.952e-02 2.007e-02 -1.709 -1.698 0.012 26.28
C(4) 1.865e-03
MgCO3 1.127e-03 1.127e-03 -2.948 -2.948 0.000 -17.09
HCO3- 6.448e-04 9.143e-05 -3.191 -4.039 -0.848 41.23
CO3-2 9.014e-05 1.060e-07 -4.045 -6.975 -2.930 11.73
CO2 3.430e-06 1.093e-05 -5.465 -4.961 0.503 29.09
Ca 7.595e-03
Ca+2 7.595e-03 3.703e-02 -2.119 -1.431 0.688 -13.38
Cl 6.037e+00
Cl- 6.037e+00 4.042e+00 0.781 0.607 -0.174 20.41
K 2.200e-01
K+ 2.200e-01 2.047e-01 -0.658 -0.689 -0.031 13.14
Mg 1.245e+00
Mg+2 1.244e+00 1.255e+01 0.095 1.099 1.004 -16.76
MgCO3 1.127e-03 1.127e-03 -2.948 -2.948 0.000 -17.09
MgOH+ 4.919e-04 3.578e-04 -3.308 -3.446 -0.138 (0)
Na 4.091e+00
Na+ 4.091e+00 9.191e+00 0.612 0.963 0.352 1.73
S(6) 3.282e-01
SO4-2 3.282e-01 1.349e-03 -0.484 -2.870 -2.386 28.45
HSO4- 8.964e-09 5.075e-09 -8.047 -8.295 -0.247 42.25
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.08 -4.30 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.47 -4.25 -1.78 K2SO4
Bischofite -2.98 1.48 4.46 MgCl2:6H2O
Bloedite -0.93 -3.27 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.48 -12.36 -10.88 Mg(OH)2
Burkeite -6.16 -6.93 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.94 1.39 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 2.80 -14.28 -17.08 CaMg(CO3)2
Epsomite -0.87 -2.75 -1.88 MgSO4:7H2O
Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O
Glaserite -3.04 -6.84 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.64 -0.14 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.97 -2.61 -1.63 MgSO4:6H2O
Kainite -2.08 -2.27 -0.19 KMgClSO4:3H2O
Kalicinite -5.01 -15.07 -10.06 KHCO3
Kieserite -1.79 -1.91 -0.12 MgSO4:H2O
Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -1.44 -2.33 -0.89 MgSO4:4H2O
Leonite -2.60 -6.58 -3.98 K2Mg(SO4)2:4H2O
Magnesite 1.96 -5.88 -7.83 MgCO3
Mirabilite -1.12 -2.34 -1.21 Na2SO4:10H2O
Misenite -59.22 -70.02 -10.81 K8H6(SO4)7
Nahcolite -2.67 -13.41 -10.74 NaHCO3
Natron -5.62 -6.44 -0.82 Na2CO3:10H2O
Nesquehonite -1.13 -6.29 -5.17 MgCO3:3H2O
Pentahydrite -1.18 -2.47 -1.28 MgSO4:5H2O
Pirssonite -4.50 -13.73 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -1.16 -14.90 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.70 -14.89 -5.19 Ca(OH)2
Schoenite -2.53 -6.86 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.98 -0.08 0.90 KCl
Syngenite -1.24 -8.69 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.59 -0.94 -0.35 Na2SO4
Trona -7.36 -18.74 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 13.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
2.500e-01 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.07 -4.29 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.81 1.65 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.509e-06
Calcite 0.00 -8.41 -8.41 3.925e-04 3.859e-04 -6.523e-06
Carnallite -2.63 1.70 4.33 0.000e+00 0 0.000e+00
Epsomite -0.71 -2.59 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.25 -5.25 2.596e-03 2.950e-03 3.537e-04
Gypsum 0.00 -4.58 -4.58 2.681e-03 2.388e-03 -2.931e-04
Halite 0.00 1.57 1.57 1.570e-01 1.834e-01 2.649e-02
Hexahydrite -0.81 -2.44 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.60 -1.72 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.70 -14.45 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 2.438e-02 4.401e-04
C 2.608e-03 4.707e-05
Ca 6.484e-03 1.170e-04
Cl 6.072e+00 1.096e-01
K 2.748e-01 4.960e-03
Mg 1.555e+00 2.807e-02
Na 3.602e+00 6.502e-02
S 3.869e-01 6.983e-03
----------------------------Description of solution----------------------------
pH = 7.407 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 515479
Density (g/cm<63>) = 1.23370
Volume (L) = 0.02028
Activity of water = 0.716
Ionic strength = 8.880e+00
Mass of water (kg) = 1.805e-02
Total alkalinity (eq/kg) = 5.185e-03
Total CO2 (mol/kg) = 2.608e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90
Iterations = 10
Gamma iterations = 4
Osmotic coefficient = 1.55573
Density of water = 0.99704
Total H = 2.003684e+00
Total O = 1.029915e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 1.894e-06 1.850e-07 -5.723 -6.733 -1.010 8.36
H+ 3.315e-09 3.916e-08 -8.480 -7.407 1.072 0.00
H2O 5.551e+01 7.159e-01 1.744 -0.145 0.000 18.07
Br 2.438e-02
Br- 2.438e-02 2.655e-02 -1.613 -1.576 0.037 26.30
C(4) 2.608e-03
MgCO3 1.731e-03 1.731e-03 -2.762 -2.762 0.000 -17.09
HCO3- 7.295e-04 9.102e-05 -3.137 -4.041 -0.904 42.22
CO3-2 1.445e-04 1.064e-07 -3.840 -6.973 -3.133 12.38
CO2 3.277e-06 1.093e-05 -5.485 -4.961 0.523 29.09
Ca 6.484e-03
Ca+2 6.484e-03 3.688e-02 -2.188 -1.433 0.755 -13.18
Cl 6.072e+00
Cl- 6.072e+00 4.158e+00 0.783 0.619 -0.164 20.47
K 2.748e-01
K+ 2.748e-01 2.676e-01 -0.561 -0.573 -0.012 13.38
Mg 1.555e+00
Mg+2 1.553e+00 1.919e+01 0.191 1.283 1.092 -16.53
MgCO3 1.731e-03 1.731e-03 -2.762 -2.762 0.000 -17.09
MgOH+ 7.037e-04 5.446e-04 -3.153 -3.264 -0.111 (0)
Na 3.602e+00
Na+ 3.602e+00 8.936e+00 0.557 0.951 0.395 1.83
S(6) 3.869e-01
SO4-2 3.869e-01 1.390e-03 -0.412 -2.857 -2.445 28.90
HSO4- 8.109e-09 5.186e-09 -8.091 -8.285 -0.194 42.29
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.07 -4.29 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.23 -4.00 -1.78 K2SO4
Bischofite -2.81 1.65 4.46 MgCl2:6H2O
Bloedite -0.76 -3.11 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.30 -12.18 -10.88 Mg(OH)2
Burkeite -6.21 -6.98 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.63 1.70 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 2.99 -14.10 -17.08 CaMg(CO3)2
Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O
Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.65 -0.15 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.81 -2.44 -1.63 MgSO4:6H2O
Kainite -1.77 -1.96 -0.19 KMgClSO4:3H2O
Kalicinite -4.89 -14.95 -10.06 KHCO3
Kieserite -1.60 -1.72 -0.12 MgSO4:H2O
Labile_S -0.82 -6.49 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -1.27 -2.15 -0.89 MgSO4:4H2O
Leonite -2.18 -6.16 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.14 -5.69 -7.83 MgCO3
Mirabilite -1.19 -2.41 -1.21 Na2SO4:10H2O
Misenite -58.22 -69.02 -10.81 K8H6(SO4)7
Nahcolite -2.69 -13.43 -10.74 NaHCO3
Natron -5.70 -6.52 -0.82 Na2CO3:10H2O
Nesquehonite -0.96 -6.13 -5.17 MgCO3:3H2O
Pentahydrite -1.01 -2.30 -1.28 MgSO4:5H2O
Pirssonite -4.53 -13.77 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -0.70 -14.45 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.71 -14.90 -5.19 Ca(OH)2
Schoenite -2.12 -6.45 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.85 0.05 0.90 KCl
Syngenite -0.99 -8.44 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.60 -0.95 -0.35 Na2SO4
Trona -7.41 -18.79 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 14.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.760e-01 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.05 -4.28 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.63 1.82 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.369e-06
Calcite 0.00 -8.41 -8.41 3.859e-04 3.759e-04 -1.002e-05
Carnallite -2.34 1.99 4.33 0.000e+00 0 0.000e+00
Epsomite -0.56 -2.44 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.25 -5.25 2.950e-03 2.985e-03 3.518e-05
Gypsum 0.00 -4.58 -4.58 2.388e-03 2.400e-03 1.153e-05
Halite 0.00 1.57 1.57 1.834e-01 2.021e-01 1.862e-02
Hexahydrite -0.65 -2.29 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.40 -1.52 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 2.958e-02 4.401e-04
C 3.745e-03 5.572e-05
Ca 5.400e-03 8.034e-05
Cl 6.115e+00 9.098e-02
K 3.334e-01 4.960e-03
Mg 1.887e+00 2.807e-02
Na 3.114e+00 4.633e-02
S 4.638e-01 6.901e-03
----------------------------Description of solution----------------------------
pH = 7.411 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 539689
Density (g/cm<63>) = 1.24205
Volume (L) = 0.01671
Activity of water = 0.704
Ionic strength = 9.502e+00
Mass of water (kg) = 1.488e-02
Total alkalinity (eq/kg) = 7.637e-03
Total CO2 (mol/kg) = 3.745e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06
Iterations = 10
Gamma iterations = 4
Osmotic coefficient = 1.62831
Density of water = 0.99704
Total H = 1.651638e+00
Total O = 8.535914e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 2.410e-06 1.836e-07 -5.618 -6.736 -1.118 9.13
H+ 2.846e-09 3.882e-08 -8.546 -7.411 1.135 0.00
H2O 5.551e+01 7.043e-01 1.744 -0.152 0.000 18.07
Br 2.958e-02
Br- 2.958e-02 3.427e-02 -1.529 -1.465 0.064 26.31
C(4) 3.745e-03
MgCO3 2.662e-03 2.662e-03 -2.575 -2.575 0.000 -17.09
HCO3- 8.456e-04 9.033e-05 -3.073 -4.044 -0.971 43.35
CO3-2 2.346e-04 1.065e-07 -3.630 -6.973 -3.343 13.12
CO2 3.095e-06 1.093e-05 -5.509 -4.961 0.548 29.09
Ca 5.400e-03
Ca+2 5.400e-03 3.684e-02 -2.268 -1.434 0.834 -12.94
Cl 6.115e+00
Cl- 6.115e+00 4.298e+00 0.786 0.633 -0.153 20.54
K 3.334e-01
K+ 3.334e-01 3.417e-01 -0.477 -0.466 0.011 13.64
Mg 1.887e+00
Mg+2 1.883e+00 2.948e+01 0.275 1.470 1.195 -16.27
MgCO3 2.662e-03 2.662e-03 -2.575 -2.575 0.000 -17.09
MgOH+ 9.965e-04 8.304e-04 -3.002 -3.081 -0.079 (0)
Na 3.114e+00
Na+ 3.114e+00 8.644e+00 0.493 0.937 0.443 1.94
S(6) 4.638e-01
SO4-2 4.638e-01 1.438e-03 -0.334 -2.842 -2.509 29.40
HSO4- 7.348e-09 5.317e-09 -8.134 -8.274 -0.140 42.34
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.05 -4.28 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.00 -3.78 -1.78 K2SO4
Bischofite -2.63 1.82 4.46 MgCl2:6H2O
Bloedite -0.60 -2.95 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.12 -12.00 -10.88 Mg(OH)2
Burkeite -6.27 -7.04 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.34 1.99 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2
Epsomite -0.56 -2.44 -1.88 MgSO4:7H2O
Gaylussite -4.85 -14.27 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.34 -6.15 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.66 -0.15 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.65 -2.29 -1.63 MgSO4:6H2O
Kainite -1.47 -1.66 -0.19 KMgClSO4:3H2O
Kalicinite -4.79 -14.85 -10.06 KHCO3
Kieserite -1.40 -1.52 -0.12 MgSO4:H2O
Labile_S -0.85 -6.52 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -1.09 -1.98 -0.89 MgSO4:4H2O
Leonite -1.78 -5.76 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.33 -5.50 -7.83 MgCO3
Mirabilite -1.28 -2.49 -1.21 Na2SO4:10H2O
Misenite -57.29 -68.09 -10.81 K8H6(SO4)7
Nahcolite -2.70 -13.45 -10.74 NaHCO3
Natron -5.80 -6.62 -0.82 Na2CO3:10H2O
Nesquehonite -0.79 -5.96 -5.17 MgCO3:3H2O
Pentahydrite -0.85 -2.13 -1.28 MgSO4:5H2O
Pirssonite -4.58 -13.81 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -0.26 -14.00 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.72 -14.91 -5.19 Ca(OH)2
Schoenite -1.73 -6.06 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.73 0.17 0.90 KCl
Syngenite -0.76 -8.20 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.62 -0.97 -0.35 Na2SO4
Trona -7.47 -18.85 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 15.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
5.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.05 -4.27 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.57 1.88 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.807e-07
Calcite 0.00 -8.41 -8.41 3.759e-04 3.713e-04 -4.635e-06
Carnallite -2.24 2.09 4.33 0.000e+00 0 0.000e+00
Epsomite -0.51 -2.39 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 2.985e-03 2.933e-03 -5.213e-05
Gypsum 0.00 -4.58 -4.58 2.400e-03 2.467e-03 6.681e-05
Halite 0.00 1.57 1.57 2.021e-01 2.074e-01 5.291e-03
Hexahydrite -0.60 -2.23 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.33 -1.46 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.11 -13.85 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.149e-02 4.401e-04
C 4.284e-03 5.987e-05
Ca 5.031e-03 7.030e-05
Cl 6.132e+00 8.569e-02
K 3.549e-01 4.960e-03
Mg 2.009e+00 2.807e-02
Na 2.944e+00 4.114e-02
S 4.965e-01 6.938e-03
----------------------------Description of solution----------------------------
pH = 7.412 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 549090
Density (g/cm<63>) = 1.24549
Volume (L) = 0.01569
Activity of water = 0.700
Ionic strength = 9.745e+00
Mass of water (kg) = 1.397e-02
Total alkalinity (eq/kg) = 8.794e-03
Total CO2 (mol/kg) = 4.284e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11
Iterations = 8
Gamma iterations = 3
Osmotic coefficient = 1.65597
Density of water = 0.99704
Total H = 1.551371e+00
Total O = 8.036205e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 2.628e-06 1.829e-07 -5.580 -6.738 -1.157 9.43
H+ 2.679e-09 3.871e-08 -8.572 -7.412 1.160 0.00
H2O 5.551e+01 6.996e-01 1.744 -0.155 0.000 18.07
Br 3.149e-02
Br- 3.149e-02 3.734e-02 -1.502 -1.428 0.074 26.32
C(4) 4.284e-03
MgCO3 3.106e-03 3.106e-03 -2.508 -2.508 0.000 -17.09
HCO3- 8.971e-04 9.000e-05 -3.047 -4.046 -0.999 43.77
CO3-2 2.789e-04 1.065e-07 -3.555 -6.973 -3.418 13.40
CO2 3.023e-06 1.093e-05 -5.520 -4.961 0.558 29.09
Ca 5.031e-03
Ca+2 5.031e-03 3.686e-02 -2.298 -1.433 0.865 -12.86
Cl 6.132e+00
Cl- 6.132e+00 4.355e+00 0.788 0.639 -0.149 20.57
K 3.549e-01
K+ 3.549e-01 3.708e-01 -0.450 -0.431 0.019 13.75
Mg 2.009e+00
Mg+2 2.004e+00 3.443e+01 0.302 1.537 1.235 -16.17
MgCO3 3.106e-03 3.106e-03 -2.508 -2.508 0.000 -17.09
MgOH+ 1.126e-03 9.659e-04 -2.949 -3.015 -0.067 (0)
Na 2.944e+00
Na+ 2.944e+00 8.532e+00 0.469 0.931 0.462 1.98
S(6) 4.965e-01
SO4-2 4.965e-01 1.456e-03 -0.304 -2.837 -2.533 29.58
HSO4- 7.104e-09 5.369e-09 -8.148 -8.270 -0.122 42.35
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.05 -4.27 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -1.92 -3.70 -1.78 K2SO4
Bischofite -2.57 1.88 4.46 MgCl2:6H2O
Bloedite -0.55 -2.90 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.06 -11.94 -10.88 Mg(OH)2
Burkeite -6.29 -7.06 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.24 2.09 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.24 -13.84 -17.08 CaMg(CO3)2
Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O
Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.23 -6.04 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.66 -0.16 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.60 -2.23 -1.63 MgSO4:6H2O
Kainite -1.36 -1.56 -0.19 KMgClSO4:3H2O
Kalicinite -4.76 -14.82 -10.06 KHCO3
Kieserite -1.33 -1.46 -0.12 MgSO4:H2O
Labile_S -0.86 -6.53 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -1.03 -1.92 -0.89 MgSO4:4H2O
Leonite -1.64 -5.62 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.40 -5.44 -7.83 MgCO3
Mirabilite -1.31 -2.53 -1.21 Na2SO4:10H2O
Misenite -56.97 -67.78 -10.81 K8H6(SO4)7
Nahcolite -2.71 -13.45 -10.74 NaHCO3
Natron -5.84 -6.66 -0.82 Na2CO3:10H2O
Nesquehonite -0.73 -5.90 -5.17 MgCO3:3H2O
Pentahydrite -0.79 -2.08 -1.28 MgSO4:5H2O
Pirssonite -4.59 -13.83 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -0.11 -13.85 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.72 -14.91 -5.19 Ca(OH)2
Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.69 0.21 0.90 KCl
Syngenite -0.68 -8.12 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.62 -0.97 -0.35 Na2SO4
Trona -7.49 -18.88 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 16.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
5.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.04 -4.26 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.51 1.95 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.686e-07
Calcite 0.00 -8.41 -8.41 3.713e-04 3.664e-04 -4.913e-06
Carnallite -2.16 2.17 4.33 0.000e+00 0 0.000e+00
Epsomite -0.45 -2.33 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.25 -5.25 2.933e-03 2.610e-03 -3.225e-04
Gypsum 0.00 -4.58 -4.58 2.467e-03 2.497e-03 3.042e-05
Halite 0.00 1.57 1.57 2.074e-01 2.128e-01 5.488e-03
Hexahydrite -0.54 -2.17 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.26 -1.38 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 0.000e+00 1.531e-04 1.531e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.368e-02 4.401e-04
C 4.922e-03 6.432e-05
Ca 4.674e-03 6.107e-05
Cl 6.138e+00 8.020e-02
K 3.561e-01 4.654e-03
Mg 2.136e+00 2.792e-02
Na 2.778e+00 3.630e-02
S 5.312e-01 6.941e-03
----------------------------Description of solution----------------------------
pH = 7.413 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 557786
Density (g/cm<63>) = 1.24881
Volume (L) = 0.01467
Activity of water = 0.695
Ionic strength = 9.989e+00
Mass of water (kg) = 1.307e-02
Total alkalinity (eq/kg) = 1.016e-02
Total CO2 (mol/kg) = 4.922e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18
Iterations = 8
Gamma iterations = 3
Osmotic coefficient = 1.68679
Density of water = 0.99704
Total H = 1.450637e+00
Total O = 7.532758e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 2.881e-06 1.819e-07 -5.540 -6.740 -1.200 9.73
H+ 2.523e-09 3.866e-08 -8.598 -7.413 1.185 0.00
H2O 5.551e+01 6.949e-01 1.744 -0.158 0.000 18.07
Br 3.368e-02
Br- 3.368e-02 4.086e-02 -1.473 -1.389 0.084 26.32
C(4) 4.922e-03
MgCO3 3.630e-03 3.630e-03 -2.440 -2.440 0.000 -17.09
HCO3- 9.538e-04 8.949e-05 -3.021 -4.048 -1.028 44.21
CO3-2 3.349e-04 1.060e-07 -3.475 -6.975 -3.500 13.68
CO2 2.949e-06 1.093e-05 -5.530 -4.961 0.569 29.09
Ca 4.674e-03
Ca+2 4.674e-03 3.703e-02 -2.330 -1.431 0.899 -12.77
Cl 6.138e+00
Cl- 6.138e+00 4.404e+00 0.788 0.644 -0.144 20.59
K 3.561e-01
K+ 3.561e-01 3.802e-01 -0.448 -0.420 0.028 13.85
Mg 2.136e+00
Mg+2 2.132e+00 4.043e+01 0.329 1.607 1.278 -16.06
MgCO3 3.630e-03 3.630e-03 -2.440 -2.440 0.000 -17.09
MgOH+ 1.270e-03 1.128e-03 -2.896 -2.948 -0.051 (0)
Na 2.778e+00
Na+ 2.778e+00 8.436e+00 0.444 0.926 0.482 2.03
S(6) 5.312e-01
SO4-2 5.312e-01 1.469e-03 -0.275 -2.833 -2.558 29.77
HSO4- 6.841e-09 5.412e-09 -8.165 -8.267 -0.102 42.37
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.04 -4.26 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -1.90 -3.67 -1.78 K2SO4
Bischofite -2.51 1.95 4.46 MgCl2:6H2O
Bloedite -0.49 -2.84 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.99 -11.87 -10.88 Mg(OH)2
Burkeite -6.31 -7.08 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.16 2.17 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.31 -13.77 -17.08 CaMg(CO3)2
Epsomite -0.45 -2.33 -1.88 MgSO4:7H2O
Gaylussite -4.90 -14.32 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.20 -6.00 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.66 -0.16 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.54 -2.17 -1.63 MgSO4:6H2O
Kainite -1.28 -1.48 -0.19 KMgClSO4:3H2O
Kalicinite -4.75 -14.81 -10.06 KHCO3
Kieserite -1.26 -1.38 -0.12 MgSO4:H2O
Labile_S -0.87 -6.54 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -0.97 -1.86 -0.89 MgSO4:4H2O
Leonite -1.55 -5.53 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.47 -5.37 -7.83 MgCO3
Mirabilite -1.35 -2.56 -1.21 Na2SO4:10H2O
Misenite -56.86 -67.67 -10.81 K8H6(SO4)7
Nahcolite -2.72 -13.46 -10.74 NaHCO3
Natron -5.88 -6.70 -0.82 Na2CO3:10H2O
Nesquehonite -0.68 -5.84 -5.17 MgCO3:3H2O
Pentahydrite -0.73 -2.02 -1.28 MgSO4:5H2O
Pirssonite -4.61 -13.84 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.72 -14.91 -5.19 Ca(OH)2
Schoenite -1.52 -5.85 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.68 0.22 0.90 KCl
Syngenite -0.65 -8.10 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.63 -0.98 -0.35 Na2SO4
Trona -7.52 -18.90 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 17.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
5.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.03 -4.26 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.45 2.01 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.025e-07
Calcite 0.00 -8.41 -8.41 3.664e-04 3.618e-04 -4.523e-06
Carnallite -2.14 2.19 4.33 0.000e+00 0 0.000e+00
Epsomite -0.40 -2.28 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.24 -5.25 2.610e-03 1.902e-03 -7.086e-04
Gypsum 0.00 -4.58 -4.58 2.497e-03 2.438e-03 -5.928e-05
Halite 0.00 1.57 1.57 2.128e-01 2.186e-01 5.791e-03
Hexahydrite -0.49 -2.12 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.19 -1.32 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 1.531e-04 5.434e-04 3.903e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.621e-02 4.401e-04
C 5.631e-03 6.844e-05
Ca 4.353e-03 5.291e-05
Cl 6.122e+00 7.441e-02
K 3.187e-01 3.873e-03
Mg 2.265e+00 2.753e-02
Na 2.627e+00 3.192e-02
S 5.641e-01 6.856e-03
----------------------------Description of solution----------------------------
pH = 7.412 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 563765
Density (g/cm<63>) = 1.25148
Volume (L) = 0.01362
Activity of water = 0.691
Ionic strength = 1.021e+01
Mass of water (kg) = 1.215e-02
Total alkalinity (eq/kg) = 1.166e-02
Total CO2 (mol/kg) = 5.631e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.26
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 1.72088
Density of water = 0.99704
Total H = 1.349313e+00
Total O = 7.022879e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 3.173e-06 1.804e-07 -5.499 -6.744 -1.245 10.00
H+ 2.395e-09 3.875e-08 -8.621 -7.412 1.209 0.00
H2O 5.551e+01 6.907e-01 1.744 -0.161 0.000 18.07
Br 3.621e-02
Br- 3.621e-02 4.484e-02 -1.441 -1.348 0.093 26.33
C(4) 5.631e-03
MgCO3 4.212e-03 4.212e-03 -2.376 -2.376 0.000 -17.09
HCO3- 1.011e-03 8.874e-05 -2.995 -4.052 -1.056 44.61
CO3-2 4.053e-04 1.048e-07 -3.392 -6.979 -3.587 13.94
CO2 2.881e-06 1.093e-05 -5.540 -4.961 0.579 29.09
Ca 4.353e-03
Ca+2 4.353e-03 3.743e-02 -2.361 -1.427 0.934 -12.68
Cl 6.122e+00
Cl- 6.122e+00 4.435e+00 0.787 0.647 -0.140 20.61
K 3.187e-01
K+ 3.187e-01 3.484e-01 -0.497 -0.458 0.039 13.95
Mg 2.265e+00
Mg+2 2.259e+00 4.741e+01 0.354 1.676 1.322 -15.97
MgCO3 4.212e-03 4.212e-03 -2.376 -2.376 0.000 -17.09
MgOH+ 1.416e-03 1.312e-03 -2.849 -2.882 -0.033 (0)
Na 2.627e+00
Na+ 2.627e+00 8.378e+00 0.419 0.923 0.504 2.07
S(6) 5.641e-01
SO4-2 5.641e-01 1.471e-03 -0.249 -2.832 -2.584 29.93
HSO4- 6.549e-09 5.432e-09 -8.184 -8.265 -0.081 42.38
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.03 -4.26 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -1.97 -3.75 -1.78 K2SO4
Bischofite -2.45 2.01 4.46 MgCl2:6H2O
Bloedite -0.44 -2.79 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.93 -11.81 -10.88 Mg(OH)2
Burkeite -6.33 -7.11 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.14 2.19 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.37 -13.71 -17.08 CaMg(CO3)2
Epsomite -0.40 -2.28 -1.88 MgSO4:7H2O
Gaylussite -4.92 -14.34 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.31 -6.12 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.66 -0.16 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.49 -2.12 -1.63 MgSO4:6H2O
Kainite -1.26 -1.45 -0.19 KMgClSO4:3H2O
Kalicinite -4.79 -14.85 -10.06 KHCO3
Kieserite -1.19 -1.32 -0.12 MgSO4:H2O
Labile_S -0.88 -6.55 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -0.91 -1.80 -0.89 MgSO4:4H2O
Leonite -1.57 -5.55 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.53 -5.30 -7.83 MgCO3
Mirabilite -1.38 -2.59 -1.21 Na2SO4:10H2O
Misenite -57.15 -67.96 -10.81 K8H6(SO4)7
Nahcolite -2.73 -13.47 -10.74 NaHCO3
Natron -5.92 -6.74 -0.82 Na2CO3:10H2O
Nesquehonite -0.62 -5.79 -5.17 MgCO3:3H2O
Pentahydrite -0.68 -1.96 -1.28 MgSO4:5H2O
Pirssonite -4.63 -13.86 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.72 -14.91 -5.19 Ca(OH)2
Schoenite -1.54 -5.87 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.71 0.19 0.90 KCl
Syngenite -0.72 -8.17 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.64 -0.99 -0.35 Na2SO4
Trona -7.54 -18.92 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 18.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
5.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.03 -4.25 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.38 2.07 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.732e-07
Calcite 0.00 -8.41 -8.41 3.618e-04 3.555e-04 -6.328e-06
Carnallite -2.11 2.22 4.33 0.000e+00 0 0.000e+00
Epsomite -0.34 -2.22 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.24 -5.25 1.902e-03 1.189e-03 -7.123e-04
Gypsum 0.00 -4.58 -4.58 2.438e-03 2.428e-03 -9.561e-06
Halite 0.00 1.57 1.57 2.186e-01 2.244e-01 5.772e-03
Hexahydrite -0.42 -2.06 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.11 -1.24 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 5.434e-04 9.115e-04 3.681e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.915e-02 4.401e-04
C 6.609e-03 7.429e-05
Ca 3.992e-03 4.487e-05
Cl 6.106e+00 6.864e-02
K 2.791e-01 3.137e-03
Mg 2.416e+00 2.716e-02
Na 2.453e+00 2.758e-02
S 6.065e-01 6.818e-03
----------------------------Description of solution----------------------------
pH = 7.411 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 571889
Density (g/cm<63>) = 1.25498
Volume (L) = 0.01258
Activity of water = 0.685
Ionic strength = 1.048e+01
Mass of water (kg) = 1.124e-02
Total alkalinity (eq/kg) = 1.374e-02
Total CO2 (mol/kg) = 6.609e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 1.76187
Density of water = 0.99704
Total H = 1.247879e+00
Total O = 6.514357e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 3.547e-06 1.785e-07 -5.450 -6.748 -1.298 10.34
H+ 2.246e-09 3.886e-08 -8.649 -7.411 1.238 0.00
H2O 5.551e+01 6.853e-01 1.744 -0.164 0.000 18.07
Br 3.915e-02
Br- 3.915e-02 4.968e-02 -1.407 -1.304 0.103 26.33
C(4) 6.609e-03
MgCO3 5.015e-03 5.015e-03 -2.300 -2.300 0.000 -17.09
HCO3- 1.086e-03 8.781e-05 -2.964 -4.056 -1.092 45.10
CO3-2 5.052e-04 1.035e-07 -3.297 -6.985 -3.689 14.25
CO2 2.797e-06 1.093e-05 -5.553 -4.961 0.592 29.09
Ca 3.992e-03
Ca+2 3.992e-03 3.793e-02 -2.399 -1.421 0.978 -12.58
Cl 6.106e+00
Cl- 6.106e+00 4.475e+00 0.786 0.651 -0.135 20.64
K 2.791e-01
K+ 2.791e-01 3.140e-01 -0.554 -0.503 0.051 14.06
Mg 2.416e+00
Mg+2 2.410e+00 5.720e+01 0.382 1.757 1.375 -15.86
MgCO3 5.015e-03 5.015e-03 -2.300 -2.300 0.000 -17.09
MgOH+ 1.607e-03 1.566e-03 -2.794 -2.805 -0.011 (0)
Na 2.453e+00
Na+ 2.453e+00 8.303e+00 0.390 0.919 0.529 2.11
S(6) 6.065e-01
SO4-2 6.065e-01 1.475e-03 -0.217 -2.831 -2.614 30.14
HSO4- 6.237e-09 5.460e-09 -8.205 -8.263 -0.058 42.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.03 -4.25 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.06 -3.84 -1.78 K2SO4
Bischofite -2.38 2.07 4.46 MgCl2:6H2O
Bloedite -0.38 -2.72 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.86 -11.74 -10.88 Mg(OH)2
Burkeite -6.36 -7.13 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.11 2.22 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.45 -13.63 -17.08 CaMg(CO3)2
Epsomite -0.34 -2.22 -1.88 MgSO4:7H2O
Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.45 -6.25 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.67 -0.16 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.42 -2.06 -1.63 MgSO4:6H2O
Kainite -1.23 -1.42 -0.19 KMgClSO4:3H2O
Kalicinite -4.84 -14.90 -10.06 KHCO3
Kieserite -1.11 -1.24 -0.12 MgSO4:H2O
Labile_S -0.89 -6.57 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -0.84 -1.73 -0.89 MgSO4:4H2O
Leonite -1.59 -5.57 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.61 -5.23 -7.83 MgCO3
Mirabilite -1.42 -2.63 -1.21 Na2SO4:10H2O
Misenite -57.50 -68.31 -10.81 K8H6(SO4)7
Nahcolite -2.73 -13.48 -10.74 NaHCO3
Natron -5.96 -6.79 -0.82 Na2CO3:10H2O
Nesquehonite -0.55 -5.72 -5.17 MgCO3:3H2O
Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O
Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.75 0.15 0.90 KCl
Syngenite -0.81 -8.25 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.64 -0.99 -0.35 Na2SO4
Trona -7.57 -18.95 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 19.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
3.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.02 -4.25 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.33 2.12 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.301e-07
Calcite 0.00 -8.41 -8.41 3.555e-04 3.505e-04 -5.049e-06
Carnallite -2.09 2.24 4.33 0.000e+00 0 0.000e+00
Epsomite -0.30 -2.18 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.25 -5.25 1.189e-03 7.559e-04 -4.335e-04
Gypsum 0.00 -4.58 -4.58 2.428e-03 2.454e-03 2.616e-05
Halite 0.00 1.57 1.57 2.244e-01 2.279e-01 3.455e-03
Hexahydrite -0.38 -2.02 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.06 -1.18 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 9.115e-04 1.120e-03 2.086e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.116e-02 4.401e-04
C 7.390e-03 7.901e-05
Ca 3.753e-03 4.013e-05
Cl 6.097e+00 6.518e-02
K 2.544e-01 2.720e-03
Mg 2.521e+00 2.695e-02
Na 2.337e+00 2.499e-02
S 6.383e-01 6.824e-03
----------------------------Description of solution----------------------------
pH = 7.410 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 578198
Density (g/cm<63>) = 1.25762
Volume (L) = 0.01196
Activity of water = 0.681
Ionic strength = 1.068e+01
Mass of water (kg) = 1.069e-02
Total alkalinity (eq/kg) = 1.539e-02
Total CO2 (mol/kg) = 7.390e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40
Iterations = 7
Gamma iterations = 3
Osmotic coefficient = 1.79063
Density of water = 0.99704
Total H = 1.186940e+00
Total O = 6.210071e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 3.825e-06 1.771e-07 -5.417 -6.752 -1.334 10.58
H+ 2.144e-09 3.893e-08 -8.669 -7.410 1.259 0.00
H2O 5.551e+01 6.814e-01 1.744 -0.167 0.000 18.07
Br 4.116e-02
Br- 4.116e-02 5.313e-02 -1.385 -1.275 0.111 26.33
C(4) 7.390e-03
MgCO3 5.657e-03 5.657e-03 -2.247 -2.247 0.000 -17.09
HCO3- 1.144e-03 8.714e-05 -2.942 -4.060 -1.118 45.45
CO3-2 5.865e-04 1.025e-07 -3.232 -6.989 -3.758 14.47
CO2 2.736e-06 1.093e-05 -5.563 -4.961 0.601 29.09
Ca 3.753e-03
Ca+2 3.753e-03 3.829e-02 -2.426 -1.417 1.009 -12.51
Cl 6.097e+00
Cl- 6.097e+00 4.505e+00 0.785 0.654 -0.131 20.66
K 2.544e-01
K+ 2.544e-01 2.919e-01 -0.595 -0.535 0.060 14.15
Mg 2.521e+00
Mg+2 2.513e+00 6.513e+01 0.400 1.814 1.414 -15.77
MgCO3 5.657e-03 5.657e-03 -2.247 -2.247 0.000 -17.09
MgOH+ 1.754e-03 1.770e-03 -2.756 -2.752 0.004 (0)
Na 2.337e+00
Na+ 2.337e+00 8.247e+00 0.369 0.916 0.548 2.15
S(6) 6.383e-01
SO4-2 6.383e-01 1.478e-03 -0.195 -2.830 -2.635 30.28
HSO4- 6.040e-09 5.482e-09 -8.219 -8.261 -0.042 42.41
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.02 -4.25 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.12 -3.90 -1.78 K2SO4
Bischofite -2.33 2.12 4.46 MgCl2:6H2O
Bloedite -0.33 -2.68 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.81 -11.69 -10.88 Mg(OH)2
Burkeite -6.38 -7.15 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.09 2.24 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.50 -13.58 -17.08 CaMg(CO3)2
Epsomite -0.30 -2.18 -1.88 MgSO4:7H2O
Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.55 -6.35 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.38 -2.02 -1.63 MgSO4:6H2O
Kainite -1.20 -1.40 -0.19 KMgClSO4:3H2O
Kalicinite -4.88 -14.93 -10.06 KHCO3
Kieserite -1.06 -1.18 -0.12 MgSO4:H2O
Labile_S -0.90 -6.58 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -0.80 -1.68 -0.89 MgSO4:4H2O
Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.66 -5.18 -7.83 MgCO3
Mirabilite -1.45 -2.66 -1.21 Na2SO4:10H2O
Misenite -57.74 -68.55 -10.81 K8H6(SO4)7
Nahcolite -2.74 -13.48 -10.74 NaHCO3
Natron -6.00 -6.82 -0.82 Na2CO3:10H2O
Nesquehonite -0.51 -5.68 -5.17 MgCO3:3H2O
Pentahydrite -0.56 -1.85 -1.28 MgSO4:5H2O
Pirssonite -4.66 -13.90 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.59 -5.92 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.78 0.12 0.90 KCl
Syngenite -0.87 -8.31 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.65 -1.00 -0.35 Na2SO4
Trona -7.59 -18.97 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 20.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
3.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.02 -4.24 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.28 2.17 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.758e-07
Calcite 0.00 -8.41 -8.41 3.505e-04 3.441e-04 -6.372e-06
Carnallite -2.07 2.26 4.33 0.000e+00 0 0.000e+00
Epsomite -0.26 -2.14 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.24 -5.25 7.559e-04 3.135e-04 -4.425e-04
Gypsum 0.00 -4.58 -4.58 2.454e-03 2.512e-03 5.733e-05
Halite 0.00 1.57 1.57 2.279e-01 2.313e-01 3.450e-03
Hexahydrite -0.34 -1.97 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.00 -1.12 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 1.120e-03 1.318e-03 1.981e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.340e-02 4.401e-04
C 8.382e-03 8.501e-05
Ca 3.498e-03 3.547e-05
Cl 6.087e+00 6.173e-02
K 2.291e-01 2.324e-03
Mg 2.638e+00 2.675e-02
Na 2.211e+00 2.242e-02
S 6.763e-01 6.860e-03
----------------------------Description of solution----------------------------
pH = 7.409 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 585961
Density (g/cm<63>) = 1.26080
Volume (L) = 0.01133
Activity of water = 0.677
Ionic strength = 1.091e+01
Mass of water (kg) = 1.014e-02
Total alkalinity (eq/kg) = 1.748e-02
Total CO2 (mol/kg) = 8.382e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46
Iterations = 8
Gamma iterations = 3
Osmotic coefficient = 1.82324
Density of water = 0.99704
Total H = 1.125918e+00
Total O = 5.906557e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 4.157e-06 1.756e-07 -5.381 -6.756 -1.374 10.86
H+ 2.032e-09 3.901e-08 -8.692 -7.409 1.283 0.00
H2O 5.551e+01 6.767e-01 1.744 -0.170 0.000 18.07
Br 4.340e-02
Br- 4.340e-02 5.710e-02 -1.363 -1.243 0.119 26.34
C(4) 8.382e-03
MgCO3 6.472e-03 6.472e-03 -2.189 -2.189 0.000 -17.09
HCO3- 1.216e-03 8.636e-05 -2.915 -4.064 -1.149 45.86
CO3-2 6.910e-04 1.014e-07 -3.160 -6.994 -3.834 14.73
CO2 2.666e-06 1.093e-05 -5.574 -4.961 0.613 29.09
Ca 3.498e-03
Ca+2 3.498e-03 3.872e-02 -2.456 -1.412 1.044 -12.42
Cl 6.087e+00
Cl- 6.087e+00 4.542e+00 0.784 0.657 -0.127 20.69
K 2.291e-01
K+ 2.291e-01 2.689e-01 -0.640 -0.570 0.070 14.25
Mg 2.638e+00
Mg+2 2.629e+00 7.536e+01 0.420 1.877 1.457 -15.68
MgCO3 6.472e-03 6.472e-03 -2.189 -2.189 0.000 -17.09
MgOH+ 1.932e-03 2.029e-03 -2.714 -2.693 0.021 (0)
Na 2.211e+00
Na+ 2.211e+00 8.180e+00 0.345 0.913 0.568 2.18
S(6) 6.763e-01
SO4-2 6.763e-01 1.482e-03 -0.170 -2.829 -2.659 30.45
HSO4- 5.836e-09 5.507e-09 -8.234 -8.259 -0.025 42.42
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.02 -4.24 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.19 -3.97 -1.78 K2SO4
Bischofite -2.28 2.17 4.46 MgCl2:6H2O
Bloedite -0.29 -2.63 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.75 -11.63 -10.88 Mg(OH)2
Burkeite -6.40 -7.18 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.07 2.26 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.56 -13.52 -17.08 CaMg(CO3)2
Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O
Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.65 -6.46 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.34 -1.97 -1.63 MgSO4:6H2O
Kainite -1.18 -1.37 -0.19 KMgClSO4:3H2O
Kalicinite -4.92 -14.97 -10.06 KHCO3
Kieserite -1.00 -1.12 -0.12 MgSO4:H2O
Labile_S -0.92 -6.59 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -0.74 -1.63 -0.89 MgSO4:4H2O
Leonite -1.62 -5.60 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.72 -5.12 -7.83 MgCO3
Mirabilite -1.49 -2.70 -1.21 Na2SO4:10H2O
Misenite -58.01 -68.82 -10.81 K8H6(SO4)7
Nahcolite -2.75 -13.49 -10.74 NaHCO3
Natron -6.04 -6.86 -0.82 Na2CO3:10H2O
Nesquehonite -0.46 -5.63 -5.17 MgCO3:3H2O
Pentahydrite -0.52 -1.80 -1.28 MgSO4:5H2O
Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.81 0.09 0.90 KCl
Syngenite -0.93 -8.38 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.65 -1.00 -0.35 Na2SO4
Trona -7.61 -19.00 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 21.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
3.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.01 -4.23 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.22 2.24 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.583e-07
Calcite 0.00 -8.41 -8.41 3.441e-04 3.370e-04 -7.127e-06
Carnallite -2.04 2.29 4.33 0.000e+00 0 0.000e+00
Epsomite -0.22 -2.10 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.01 -5.25 -5.25 3.135e-04 0 -3.135e-04
Gypsum 0.00 -4.58 -4.58 2.512e-03 2.489e-03 -2.243e-05
Halite 0.00 1.57 1.57 2.313e-01 2.346e-01 3.242e-03
Hexahydrite -0.29 -1.92 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.93 -1.06 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 1.318e-03 1.492e-03 1.736e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.586e-02 4.401e-04
C 9.554e-03 9.168e-05
Ca 3.258e-03 3.127e-05
Cl 6.095e+00 5.849e-02
K 2.060e-01 1.976e-03
Mg 2.770e+00 2.658e-02
Na 2.064e+00 1.981e-02
S 7.101e-01 6.814e-03
----------------------------Description of solution----------------------------
pH = 7.403 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 595557
Density (g/cm<63>) = 1.26411
Volume (L) = 0.01072
Activity of water = 0.671
Ionic strength = 1.116e+01
Mass of water (kg) = 9.596e-03
Total alkalinity (eq/kg) = 1.996e-02
Total CO2 (mol/kg) = 9.554e-03
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.53
Iterations = 22
Gamma iterations = 5
Osmotic coefficient = 1.86224
Density of water = 0.99704
Total H = 1.065313e+00
Total O = 5.601934e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 4.522e-06 1.719e-07 -5.345 -6.765 -1.420 11.17
H+ 1.920e-09 3.950e-08 -8.717 -7.403 1.313 0.00
H2O 5.551e+01 6.709e-01 1.744 -0.173 0.000 18.07
Br 4.586e-02
Br- 4.586e-02 6.163e-02 -1.339 -1.210 0.128 26.34
C(4) 9.554e-03
MgCO3 7.444e-03 7.444e-03 -2.128 -2.128 0.000 -17.09
HCO3- 1.291e-03 8.458e-05 -2.889 -4.073 -1.184 46.32
CO3-2 8.160e-04 9.805e-08 -3.088 -7.009 -3.920 15.02
CO2 2.594e-06 1.093e-05 -5.586 -4.961 0.625 29.09
Ca 3.258e-03
Ca+2 3.258e-03 4.003e-02 -2.487 -1.398 1.089 -12.33
Cl 6.095e+00
Cl- 6.095e+00 4.597e+00 0.785 0.662 -0.123 20.71
K 2.060e-01
K+ 2.060e-01 2.484e-01 -0.686 -0.605 0.081 14.35
Mg 2.770e+00
Mg+2 2.760e+00 8.959e+01 0.441 1.952 1.511 -15.57
MgCO3 7.444e-03 7.444e-03 -2.128 -2.128 0.000 -17.09
MgOH+ 2.143e-03 2.362e-03 -2.669 -2.627 0.042 (0)
Na 2.064e+00
Na+ 2.064e+00 8.082e+00 0.315 0.908 0.593 2.23
S(6) 7.101e-01
SO4-2 7.101e-01 1.458e-03 -0.149 -2.836 -2.688 30.63
HSO4- 5.563e-09 5.487e-09 -8.255 -8.261 -0.006 42.44
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.01 -4.23 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.27 -4.05 -1.78 K2SO4
Bischofite -2.22 2.24 4.46 MgCl2:6H2O
Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.70 -11.58 -10.88 Mg(OH)2
Burkeite -6.46 -7.24 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.04 2.29 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.62 -13.46 -17.08 CaMg(CO3)2
Epsomite -0.22 -2.10 -1.88 MgSO4:7H2O
Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.78 -6.58 -3.80 NaK3(SO4)2
Glauberite -0.01 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.68 -0.17 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.29 -1.92 -1.63 MgSO4:6H2O
Kainite -1.15 -1.35 -0.19 KMgClSO4:3H2O
Kalicinite -4.96 -15.02 -10.06 KHCO3
Kieserite -0.93 -1.06 -0.12 MgSO4:H2O
Labile_S -0.95 -6.62 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -0.69 -1.58 -0.89 MgSO4:4H2O
Leonite -1.64 -5.62 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.78 -5.06 -7.83 MgCO3
Mirabilite -1.54 -2.75 -1.21 Na2SO4:10H2O
Misenite -58.31 -69.11 -10.81 K8H6(SO4)7
Nahcolite -2.76 -13.50 -10.74 NaHCO3
Natron -6.10 -6.93 -0.82 Na2CO3:10H2O
Nesquehonite -0.41 -5.58 -5.17 MgCO3:3H2O
Pentahydrite -0.47 -1.75 -1.28 MgSO4:5H2O
Pirssonite -4.71 -13.95 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.74 -14.93 -5.19 Ca(OH)2
Schoenite -1.64 -5.97 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.84 0.06 0.90 KCl
Syngenite -1.00 -8.45 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.67 -1.02 -0.35 Na2SO4
Trona -7.66 -19.04 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
3.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.22 -4.22 0.000e+00 1.301e-03 1.301e-03
Bischofite -2.14 2.31 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.443e-07
Calcite 0.00 -8.41 -8.41 3.370e-04 3.310e-04 -5.974e-06
Carnallite -1.97 2.36 4.33 0.000e+00 0 0.000e+00
Epsomite -0.19 -2.07 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.04 -5.29 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 2.489e-03 9.444e-04 -1.545e-03
Halite 0.00 1.57 1.57 2.346e-01 2.371e-01 2.502e-03
Hexahydrite -0.26 -1.89 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.88 -1.00 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 1.492e-03 1.618e-03 1.263e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.833e-02 4.401e-04
C 1.066e-02 9.711e-05
Ca 3.091e-03 2.815e-05
Cl 6.148e+00 5.599e-02
K 1.893e-01 1.724e-03
Mg 2.905e+00 2.645e-02
Na 1.900e+00 1.731e-02
S 7.195e-01 6.553e-03
----------------------------Description of solution----------------------------
pH = 7.389 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 606232
Density (g/cm<63>) = 1.26653
Volume (L) = 0.01016
Activity of water = 0.664
Ionic strength = 1.138e+01
Mass of water (kg) = 9.107e-03
Total alkalinity (eq/kg) = 2.234e-02
Total CO2 (mol/kg) = 1.066e-02
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59
Iterations = 16
Gamma iterations = 16
Osmotic coefficient = 1.90718
Density of water = 0.99704
Total H = 1.010988e+00
Total O = 5.320005e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 4.838e-06 1.645e-07 -5.315 -6.784 -1.469 11.45
H+ 1.834e-09 4.087e-08 -8.737 -7.389 1.348 0.00
H2O 5.551e+01 6.640e-01 1.744 -0.178 0.000 18.07
Br 4.833e-02
Br- 4.833e-02 6.625e-02 -1.316 -1.179 0.137 26.34
C(4) 1.066e-02
MgCO3 8.384e-03 8.384e-03 -2.077 -2.077 0.000 -17.09
HCO3- 1.343e-03 8.091e-05 -2.872 -4.092 -1.220 46.72
CO3-2 9.336e-04 9.065e-08 -3.030 -7.043 -4.013 15.27
CO2 2.538e-06 1.093e-05 -5.596 -4.961 0.634 29.09
Ca 3.091e-03
Ca+2 3.091e-03 4.329e-02 -2.510 -1.364 1.146 -12.25
Cl 6.148e+00
Cl- 6.148e+00 4.681e+00 0.789 0.670 -0.118 20.73
K 1.893e-01
K+ 1.893e-01 2.360e-01 -0.723 -0.627 0.096 14.45
Mg 2.905e+00
Mg+2 2.894e+00 1.091e+02 0.461 2.038 1.577 -15.48
MgCO3 8.384e-03 8.384e-03 -2.077 -2.077 0.000 -17.09
MgOH+ 2.360e-03 2.753e-03 -2.627 -2.560 0.067 (0)
Na 1.900e+00
Na+ 1.900e+00 7.937e+00 0.279 0.900 0.621 2.26
S(6) 7.195e-01
SO4-2 7.195e-01 1.376e-03 -0.143 -2.861 -2.718 30.79
HSO4- 5.182e-09 5.358e-09 -8.286 -8.271 0.015 42.45
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite 0.00 -4.22 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.34 -4.12 -1.78 K2SO4
Bischofite -2.14 2.31 4.46 MgCl2:6H2O
Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.65 -11.53 -10.88 Mg(OH)2
Burkeite -6.60 -7.37 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -1.97 2.36 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.67 -13.41 -17.08 CaMg(CO3)2
Epsomite -0.19 -2.07 -1.88 MgSO4:7H2O
Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.90 -6.70 -3.80 NaK3(SO4)2
Glauberite -0.04 -5.29 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.26 -1.89 -1.63 MgSO4:6H2O
Kainite -1.12 -1.31 -0.19 KMgClSO4:3H2O
Kalicinite -5.00 -15.06 -10.06 KHCO3
Kieserite -0.88 -1.00 -0.12 MgSO4:H2O
Labile_S -1.03 -6.70 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -0.65 -1.53 -0.89 MgSO4:4H2O
Leonite -1.67 -5.65 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.83 -5.00 -7.83 MgCO3
Mirabilite -1.63 -2.84 -1.21 Na2SO4:10H2O
Misenite -58.57 -69.38 -10.81 K8H6(SO4)7
Nahcolite -2.79 -13.53 -10.74 NaHCO3
Natron -6.20 -7.02 -0.82 Na2CO3:10H2O
Nesquehonite -0.37 -5.54 -5.17 MgCO3:3H2O
Pentahydrite -0.43 -1.71 -1.28 MgSO4:5H2O
Pirssonite -4.77 -14.01 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.74 -14.93 -5.19 Ca(OH)2
Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.86 0.04 0.90 KCl
Syngenite -1.07 -8.52 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.71 -1.06 -0.35 Na2SO4
Trona -7.75 -19.13 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 23.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
3.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.22 -4.22 1.301e-03 2.039e-03 7.375e-04
Bischofite -2.05 2.40 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 7.655e-07
Calcite 0.00 -8.41 -8.41 3.310e-04 3.196e-04 -1.136e-05
Carnallite -1.89 2.44 4.33 0.000e+00 0 0.000e+00
Epsomite -0.15 -2.03 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.09 -5.34 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.01 -4.59 -4.58 9.444e-04 0 -9.444e-04
Halite 0.00 1.57 1.57 2.371e-01 2.396e-01 2.544e-03
Hexahydrite -0.22 -1.85 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.81 -0.93 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 1.618e-03 1.729e-03 1.111e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 5.120e-02 4.401e-04
C 1.253e-02 1.077e-04
Ca 2.810e-03 2.415e-05
Cl 6.217e+00 5.344e-02
K 1.747e-01 1.501e-03
Mg 3.064e+00 2.634e-02
Na 1.717e+00 1.476e-02
S 7.346e-01 6.315e-03
----------------------------Description of solution----------------------------
pH = 7.377 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (<28>S/cm, 25<32>C) = 620656
Density (g/cm<63>) = 1.26990
Volume (L) = 0.00959
Activity of water = 0.655
Ionic strength = 1.166e+01
Mass of water (kg) = 8.596e-03
Total alkalinity (eq/kg) = 2.631e-02
Total CO2 (mol/kg) = 1.253e-02
Temperature (<28>C) = 25.00
Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 1.96132
Density of water = 0.99704
Total H = 9.543210e-01
Total O = 5.027491e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm<63>/mol
OH- 5.300e-06 1.582e-07 -5.276 -6.801 -1.525 11.79
H+ 1.702e-09 4.193e-08 -8.769 -7.377 1.392 0.00
H2O 5.551e+01 6.552e-01 1.744 -0.184 0.000 18.07
Br 5.120e-02
Br- 5.120e-02 7.192e-02 -1.291 -1.143 0.148 26.34
C(4) 1.253e-02
MgCO3 9.970e-03 9.970e-03 -2.001 -2.001 0.000 -17.09
HCO3- 1.436e-03 7.781e-05 -2.843 -4.109 -1.266 47.22
CO3-2 1.121e-03 8.497e-08 -2.951 -7.071 -4.120 15.58
CO2 2.466e-06 1.093e-05 -5.608 -4.961 0.647 29.09
Ca 2.810e-03
Ca+2 2.810e-03 4.619e-02 -2.551 -1.335 1.216 -12.15
Cl 6.217e+00
Cl- 6.217e+00 4.791e+00 0.794 0.680 -0.113 20.76
K 1.747e-01
K+ 1.747e-01 2.266e-01 -0.758 -0.645 0.113 14.57
Mg 3.064e+00
Mg+2 3.052e+00 1.385e+02 0.485 2.141 1.657 -15.36
MgCO3 9.970e-03 9.970e-03 -2.001 -2.001 0.000 -17.09
MgOH+ 2.690e-03 3.359e-03 -2.570 -2.474 0.096 (0)
Na 1.717e+00
Na+ 1.717e+00 7.756e+00 0.235 0.890 0.655 2.31
S(6) 7.346e-01
SO4-2 7.346e-01 1.290e-03 -0.134 -2.889 -2.755 30.99
HSO4- 4.723e-09 5.153e-09 -8.326 -8.288 0.038 42.46
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite 0.00 -4.22 -4.22 CaSO4
Aragonite -0.19 -8.41 -8.22 CaCO3
Arcanite -2.40 -4.18 -1.78 K2SO4
Bischofite -2.05 2.40 4.46 MgCl2:6H2O
Bloedite -0.25 -2.59 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.58 -11.46 -10.88 Mg(OH)2
Burkeite -6.74 -7.51 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -1.89 2.44 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.75 -13.34 -17.08 CaMg(CO3)2
Epsomite -0.15 -2.03 -1.88 MgSO4:7H2O
Gaylussite -5.19 -14.62 -9.42 CaNa2(CO3)2:5H2O
Glaserite -3.02 -6.82 -3.80 NaK3(SO4)2
Glauberite -0.09 -5.34 -5.25 Na2Ca(SO4)2
Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O
H2O(g) -1.69 -0.18 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.22 -1.85 -1.63 MgSO4:6H2O
Kainite -1.07 -1.26 -0.19 KMgClSO4:3H2O
Kalicinite -5.03 -15.09 -10.06 KHCO3
Kieserite -0.81 -0.93 -0.12 MgSO4:H2O
Labile_S -1.14 -6.81 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -0.60 -1.48 -0.89 MgSO4:4H2O
Leonite -1.68 -5.66 -3.98 K2Mg(SO4)2:4H2O
Magnesite 2.90 -4.93 -7.83 MgCO3
Mirabilite -1.73 -2.95 -1.21 Na2SO4:10H2O
Misenite -58.84 -69.65 -10.81 K8H6(SO4)7
Nahcolite -2.82 -13.56 -10.74 NaHCO3
Natron -6.30 -7.13 -0.82 Na2CO3:10H2O
Nesquehonite -0.31 -5.48 -5.17 MgCO3:3H2O
Pentahydrite -0.38 -1.67 -1.28 MgSO4:5H2O
Pirssonite -4.83 -14.06 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.75 -14.94 -5.19 Ca(OH)2
Schoenite -1.70 -6.03 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.86 0.04 0.90 KCl
Syngenite -1.14 -8.59 -7.45 K2Ca(SO4)2:H2O
Thenardite -0.76 -1.11 -0.35 Na2SO4
Trona -7.83 -19.22 -11.38 Na3H(CO3)2:2H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
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------------------------------
End of Run after 0.24 Seconds.
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