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iphreeqc/ex17b.out
David L Parkhurst b2c7cbd733 With extra printout for delta_v for minerals. 
Thinks REVISE_GASES is working properly.




git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5909 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-12-19 20:41:48 +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.
------------------------------------
DATABASE ../database/pitzer.dat
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 8.426e-04 8.426e-04 Equilibrium with CO2(g)
Ca 5.841e-03 5.841e-03
Cl 2.930e-01 2.930e-01
K 4.960e-03 4.960e-03
Mg 2.807e-02 2.807e-02
Na 2.544e-01 2.544e-01
S(6) 1.527e-02 1.527e-02
----------------------------Description of solution----------------------------
pH = 8.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 31361
Density (g/cm3) = 1.01093
Activity of water = 0.990
Ionic strength = 3.752e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.703e-04
Total CO2 (mol/kg) = 8.426e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.34
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 0.89852
Density of water = 0.99706
Total H = 1.110132e+02
Total O = 5.556982e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.658e-06 9.949e-07 -5.780 -6.002 -0.222
H+ 1.290e-08 1.000e-08 -7.889 -8.000 -0.111
H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000
Br 4.401e-04
Br- 4.401e-04 3.004e-04 -3.356 -3.522 -0.166
C(4) 8.426e-04
HCO3- 7.975e-04 4.902e-04 -3.098 -3.310 -0.211
CO3-2 1.598e-05 2.244e-06 -4.796 -5.649 -0.853
MgCO3 1.429e-05 1.429e-05 -4.845 -4.845 0.000
CO2 1.010e-05 1.077e-05 -4.996 -4.968 0.028
CaCO3 4.680e-06 4.680e-06 -5.330 -5.330 0.000
Ca 5.841e-03
Ca+2 5.837e-03 1.472e-03 -2.234 -2.832 -0.598
CaCO3 4.680e-06 4.680e-06 -5.330 -5.330 0.000
Cl 2.930e-01
Cl- 2.930e-01 1.960e-01 -0.533 -0.708 -0.175
K 4.960e-03
K+ 4.960e-03 3.418e-03 -2.305 -2.466 -0.162
Mg 2.807e-02
Mg+2 2.805e-02 7.511e-03 -1.552 -2.124 -0.572
MgCO3 1.429e-05 1.429e-05 -4.845 -4.845 0.000
MgOH+ 1.244e-06 1.155e-06 -5.905 -5.938 -0.032
Na 2.544e-01
Na+ 2.544e-01 1.836e-01 -0.595 -0.736 -0.142
S(6) 1.527e-02
SO4-2 1.527e-02 2.118e-03 -1.816 -2.674 -0.858
HSO4- 2.952e-09 2.017e-09 -8.530 -8.695 -0.165
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.14* -5.51 -4.36 CaSO4 Delta_V -10.43 cm3/mol
Aragonite -0.26* -8.48 -8.22 CaCO3 Delta_V -28.43 cm3/mol
Arcanite -5.83* -7.61 -1.78 K2SO4 Delta_V 23.78 cm3/mol
Bischofite -8.02* -3.57 4.46 MgCl2:6H2O Delta_V 10.42 cm3/mol
Bloedite -6.62* -8.96 -2.35 Na2Mg(SO4)2:4H2O Delta_V -10.72 cm3/mol
Brucite -3.25* -14.13 -10.88 Mg(OH)2 Delta_V -22.32 cm3/mol
Burkeite -14.64* -15.41 -0.77 Na6CO3(SO4)2 Delta_V -10.98 cm3/mol
Calcite -0.07* -8.48 -8.41 CaCO3 Delta_V -28.43 cm3/mol
Carnallite -11.07* -6.74 4.33 KMgCl3:6H2O Delta_V 34.05 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -8.74 cm3/mol
Dolomite 0.83* -16.25 -17.08 CaMg(CO3)2 Delta_V -59.49 cm3/mol
Epsomite -2.95* -4.83 -1.88 MgSO4:7H2O Delta_V -13.06 cm3/mol
Gaylussite -6.20* -15.62 -9.42 CaNa2(CO3)2:5H2O Delta_V -44.09 cm3/mol
Glaserite -9.68* -13.48 -3.80 NaK3(SO4)2 Delta_V 36.84 cm3/mol
Glauberite -4.41* -9.65 -5.25 Na2Ca(SO4)2 Delta_V -8.09 cm3/mol
Gypsum -0.93* -5.51 -4.58 CaSO4:2H2O Delta_V -10.43 cm3/mol
H2O(g) -1.51 -0.00 1.51 H2O
Halite -3.01* -1.44 1.57 NaCl Delta_V 12.91 cm3/mol
Hexahydrite -3.19* -4.82 -1.63 MgSO4:6H2O Delta_V -13.06 cm3/mol
Kainite -7.79* -7.99 -0.19 KMgClSO4:3H2O Delta_V 10.57 cm3/mol
Kalicinite -6.06* -16.12 -10.06 KHCO3 Delta_V -1.48 cm3/mol
Kieserite -4.68* -4.80 -0.12 MgSO4:H2O Delta_V -13.06 cm3/mol
Labile_S -8.14* -13.81 -5.67 Na4Ca(SO4)3:2H2O Delta_V -5.75 cm3/mol
Leonhardite -3.93* -4.82 -0.89 MgSO4:4H2O Delta_V -13.06 cm3/mol
Leonite -8.44* -12.42 -3.98 K2Mg(SO4)2:4H2O Delta_V 10.72 cm3/mol
Magnesite 0.06* -7.77 -7.83 MgCO3 Delta_V -31.06 cm3/mol
Mirabilite -2.98* -4.19 -1.21 Na2SO4:10H2O Delta_V 2.34 cm3/mol
Misenite -75.64* -86.45 -10.81 K8H6(SO4)7 Delta_V 122.90 cm3/mol
Nahcolite -3.64* -14.39 -10.74 NaHCO3 Delta_V -12.20 cm3/mol
Natron -6.34* -7.16 -0.82 Na2CO3:10H2O Delta_V -15.66 cm3/mol
Nesquehonite -2.62* -7.79 -5.17 MgCO3:3H2O Delta_V -31.06 cm3/mol
Pentahydrite -3.53* -4.82 -1.28 MgSO4:5H2O Delta_V -13.06 cm3/mol
Pirssonite -6.38* -15.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V -44.09 cm3/mol
Polyhalite -9.68* -23.43 -13.74 K2MgCa2(SO4)4:2H2O Delta_V -10.14 cm3/mol
Portlandite -9.65* -14.84 -5.19 Ca(OH)2 Delta_V -19.69 cm3/mol
Schoenite -8.10* -12.43 -4.33 K2Mg(SO4)2:6H2O Delta_V 10.72 cm3/mol
Sylvite -4.07* -3.17 0.90 KCl Delta_V 23.63 cm3/mol
Syngenite -5.67* -13.12 -7.45 K2Ca(SO4)2:H2O Delta_V 13.35 cm3/mol
Trona -10.13* -21.51 -11.38 Na3H(CO3)2:2H2O Delta_V -27.86 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -1.14 -5.51 -4.36 0.000e+00 0 0.000e+00
Bischofite -8.02 -3.57 4.46 0.000e+00 0 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
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 0.000e+00
Epsomite -2.95 -4.83 -1.88 0.000e+00 0 0.000e+00
Glauberite -4.41 -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 -9.68 -23.43 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.401e-04 4.401e-04
C 8.426e-04 8.426e-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 (uS/cm, 25 oC) = 31361
Density (g/cm3) = 1.01093
Activity of water = 0.990
Ionic strength = 3.752e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.703e-04
Total CO2 (mol/kg) = 8.426e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.34
Iterations = 1
Gamma iterations = 1
Osmotic coefficient = 0.89852
Density of water = 0.99706
Total H = 1.110132e+02
Total O = 5.556982e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.658e-06 9.949e-07 -5.780 -6.002 -0.222
H+ 1.290e-08 1.000e-08 -7.889 -8.000 -0.111
H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000
Br 4.401e-04
Br- 4.401e-04 3.004e-04 -3.356 -3.522 -0.166
C(4) 8.426e-04
HCO3- 7.975e-04 4.902e-04 -3.098 -3.310 -0.211
CO3-2 1.598e-05 2.244e-06 -4.796 -5.649 -0.853
MgCO3 1.429e-05 1.429e-05 -4.845 -4.845 0.000
CO2 1.010e-05 1.077e-05 -4.996 -4.968 0.028
CaCO3 4.680e-06 4.680e-06 -5.330 -5.330 0.000
Ca 5.841e-03
Ca+2 5.837e-03 1.472e-03 -2.234 -2.832 -0.598
CaCO3 4.680e-06 4.680e-06 -5.330 -5.330 0.000
Cl 2.930e-01
Cl- 2.930e-01 1.960e-01 -0.533 -0.708 -0.175
K 4.960e-03
K+ 4.960e-03 3.418e-03 -2.305 -2.466 -0.162
Mg 2.807e-02
Mg+2 2.805e-02 7.511e-03 -1.552 -2.124 -0.572
MgCO3 1.429e-05 1.429e-05 -4.845 -4.845 0.000
MgOH+ 1.244e-06 1.155e-06 -5.905 -5.938 -0.032
Na 2.544e-01
Na+ 2.544e-01 1.836e-01 -0.595 -0.736 -0.142
S(6) 1.527e-02
SO4-2 1.527e-02 2.118e-03 -1.816 -2.674 -0.858
HSO4- 2.952e-09 2.017e-09 -8.530 -8.695 -0.165
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.14* -5.51 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.26* -8.48 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -5.83* -7.61 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -8.02* -3.57 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -6.62* -8.96 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -3.25* -14.13 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -14.64* -15.41 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.07* -8.48 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -11.07* -6.74 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 0.83* -16.25 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -2.95* -4.83 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -6.20* -15.62 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -9.68* -13.48 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -4.41* -9.65 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.93* -5.51 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.51 -0.00 1.51 H2O
Halite -3.01* -1.44 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -3.19* -4.82 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -7.79* -7.99 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -6.06* -16.12 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -4.68* -4.80 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -8.14* -13.81 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -3.93* -4.82 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -8.44* -12.42 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 0.06* -7.77 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -2.98* -4.19 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -75.64* -86.45 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -3.64* -14.39 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -6.34* -7.16 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -2.62* -7.79 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -3.53* -4.82 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -6.38* -15.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -9.68* -23.43 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.65* -14.84 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -8.10* -12.43 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -4.07* -3.17 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -5.67* -13.12 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -10.13* -21.51 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 2.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.65 -5.01 -4.36 0.000e+00 0 0.000e+00
Bischofite -6.82 -2.36 4.46 0.000e+00 0 0.000e+00
Calcite -0.00 -8.41 -8.41 0.000e+00 3.015e-04 3.015e-04
Carnallite -9.04 -4.71 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.873e-04
Epsomite -2.45 -4.34 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.91 -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 -7.21 -20.95 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 1.252e-03 4.401e-04
C 7.220e-04 2.537e-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 = 7.846 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 70310
Density (g/cm3) = 1.03530
Activity of water = 0.972
Ionic strength = 1.065e+00
Mass of water (kg) = 3.514e-01
Total alkalinity (eq/kg) = 7.605e-04
Total CO2 (mol/kg) = 7.220e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 14
Gamma iterations = 3
Osmotic coefficient = 0.91486
Density of water = 0.99706
Total H = 3.901323e+01
Total O = 1.956834e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.460e-06 6.853e-07 -5.836 -6.164 -0.328
H+ 1.627e-08 1.425e-08 -7.789 -7.846 -0.058
H2O 5.551e+01 9.722e-01 1.744 -0.012 0.000
Br 1.252e-03
Br- 1.252e-03 7.911e-04 -2.902 -3.102 -0.200
C(4) 7.220e-04
HCO3- 6.692e-04 3.377e-04 -3.174 -3.472 -0.297
CO3-2 1.928e-05 1.085e-06 -4.715 -5.965 -1.250
MgCO3 1.899e-05 1.899e-05 -4.721 -4.721 0.000
CO2 8.981e-06 1.077e-05 -5.047 -4.968 0.079
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Ca 1.576e-02
Ca+2 1.576e-02 3.618e-03 -1.803 -2.442 -0.639
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 8.339e-01
Cl- 8.339e-01 4.997e-01 -0.079 -0.301 -0.222
K 1.411e-02
K+ 1.411e-02 8.942e-03 -1.850 -2.049 -0.198
Mg 7.987e-02
Mg+2 7.985e-02 2.066e-02 -1.098 -1.685 -0.587
MgCO3 1.899e-05 1.899e-05 -4.721 -4.721 0.000
MgOH+ 2.219e-06 2.188e-06 -5.654 -5.660 -0.006
Na 7.238e-01
Na+ 7.238e-01 5.131e-01 -0.140 -0.290 -0.149
S(6) 4.345e-02
SO4-2 4.345e-02 2.722e-03 -1.362 -2.565 -1.203
HSO4- 6.053e-09 3.695e-09 -8.218 -8.432 -0.214
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.65* -5.01 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -4.89* -6.66 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -6.82* -2.36 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -5.10* -7.44 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -3.13* -14.01 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -12.06* -12.83 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -9.04* -4.71 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 1.03* -16.06 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -2.45* -4.34 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -5.59* -15.01 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -7.76* -11.57 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -2.91* -8.15 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.45* -5.03 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.52 -0.01 1.51 H2O
Halite -2.16* -0.59 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -2.69* -4.32 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -6.44* -6.64 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.80* -15.86 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -4.14* -4.26 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -5.65* -11.32 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -3.41* -4.30 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -6.98* -10.96 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 0.18* -7.65 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -2.05* -3.27 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -70.62* -81.42 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -3.36* -14.10 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.84* -6.67 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -2.52* -7.69 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -3.03* -4.31 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -5.74* -14.98 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -7.21* -20.95 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.58* -14.77 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -6.66* -10.99 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -3.25* -2.35 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -4.23* -11.68 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -9.29* -20.67 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 3.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.53 -4.89 -4.36 0.000e+00 0 0.000e+00
Bischofite -6.53 -2.07 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.015e-04 3.363e-04 3.478e-05
Carnallite -8.57 -4.24 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.231e-05
Epsomite -2.35 -4.23 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.57 -7.81 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.34 -4.92 -4.58 0.000e+00 0 0.000e+00
Halite -1.96 -0.39 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.58 -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 -6.65 -20.39 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 1.575e-03 4.401e-04
C 6.681e-04 1.866e-04
Ca 1.970e-02 5.505e-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 = 7.792 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 82662
Density (g/cm3) = 1.04469
Activity of water = 0.965
Ionic strength = 1.339e+00
Mass of water (kg) = 2.794e-01
Total alkalinity (eq/kg) = 7.077e-04
Total CO2 (mol/kg) = 6.681e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 7
Gamma iterations = 3
Osmotic coefficient = 0.92627
Density of water = 0.99706
Total H = 3.101323e+01
Total O = 1.556817e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.366e-06 5.999e-07 -5.864 -6.222 -0.358
H+ 1.721e-08 1.616e-08 -7.764 -7.792 -0.027
H2O 5.551e+01 9.647e-01 1.744 -0.016 0.000
Br 1.575e-03
Br- 1.575e-03 9.876e-04 -2.803 -3.005 -0.203
C(4) 6.681e-04
HCO3- 6.153e-04 2.956e-04 -3.211 -3.529 -0.318
MgCO3 1.953e-05 1.953e-05 -4.709 -4.709 0.000
CO3-2 1.915e-05 8.377e-07 -4.718 -6.077 -1.359
CO2 8.571e-06 1.077e-05 -5.067 -4.968 0.099
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Ca 1.970e-02
Ca+2 1.970e-02 4.685e-03 -1.706 -2.329 -0.624
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 1.049e+00
Cl- 1.049e+00 6.161e-01 0.021 -0.210 -0.231
K 1.775e-02
K+ 1.775e-02 1.112e-02 -1.751 -1.954 -0.203
Mg 1.005e-01
Mg+2 1.005e-01 2.751e-02 -0.998 -1.561 -0.563
MgCO3 1.953e-05 1.953e-05 -4.709 -4.709 0.000
MgOH+ 2.590e-06 2.550e-06 -5.587 -5.593 -0.007
Na 9.105e-01
Na+ 9.105e-01 6.539e-01 -0.041 -0.185 -0.144
S(6) 5.466e-02
SO4-2 5.466e-02 2.769e-03 -1.262 -2.558 -1.295
HSO4- 7.171e-09 4.262e-09 -8.144 -8.370 -0.226
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.53* -4.89 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -4.69* -6.47 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -6.53* -2.07 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -4.76* -7.11 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -3.12* -14.00 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -11.53* -12.30 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -8.57* -4.24 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 1.04* -16.04 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -2.35* -4.23 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -5.51* -14.93 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -7.36* -11.16 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -2.57* -7.81 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.34* -4.92 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.53 -0.02 1.51 H2O
Halite -1.96* -0.39 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -2.58* -4.21 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -6.14* -6.33 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.76* -15.82 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -4.01* -4.13 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -5.10* -10.77 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -3.29* -4.18 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -6.67* -10.65 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 0.20* -7.64 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.87* -3.08 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -69.48* -80.29 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -3.31* -14.05 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.78* -6.60 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -2.52* -7.68 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -2.91* -4.20 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -5.65* -14.88 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -6.65* -20.39 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.58* -14.77 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -6.35* -10.68 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -3.06* -2.16 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -3.92* -11.37 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -9.15* -20.53 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 4.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.36 -4.72 -4.36 0.000e+00 0 0.000e+00
Bischofite -6.14 -1.68 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.363e-04 3.697e-04 3.340e-05
Carnallite -7.93 -3.60 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.085e-05
Epsomite -2.20 -4.08 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.11 -7.36 -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 -2.43 -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 -5.88 -19.62 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 2.123e-03 4.401e-04
C 5.904e-04 1.224e-04
Ca 2.639e-02 5.471e-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 = 7.709 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 102616
Density (g/cm3) = 1.06025
Activity of water = 0.952
Ionic strength = 1.805e+00
Mass of water (kg) = 2.073e-01
Total alkalinity (eq/kg) = 6.315e-04
Total CO2 (mol/kg) = 5.904e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 0.94891
Density of water = 0.99706
Total H = 2.301323e+01
Total O = 1.156801e+01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.229e-06 4.896e-07 -5.911 -6.310 -0.400
H+ 1.826e-08 1.953e-08 -7.738 -7.709 0.029
H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000
Br 2.123e-03
Br- 2.123e-03 1.331e-03 -2.673 -2.876 -0.203
C(4) 5.904e-04
HCO3- 5.381e-04 2.412e-04 -3.269 -3.618 -0.348
MgCO3 2.036e-05 2.036e-05 -4.691 -4.691 0.000
CO3-2 1.854e-05 5.657e-07 -4.732 -6.247 -1.516
CO2 7.918e-06 1.077e-05 -5.101 -4.968 0.133
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Ca 2.639e-02
Ca+2 2.639e-02 6.937e-03 -1.579 -2.159 -0.580
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 1.414e+00
Cl- 1.414e+00 8.132e-01 0.150 -0.090 -0.240
K 2.393e-02
K+ 2.393e-02 1.487e-02 -1.621 -1.828 -0.207
Mg 1.354e-01
Mg+2 1.354e-01 4.247e-02 -0.868 -1.372 -0.504
MgCO3 2.036e-05 2.036e-05 -4.691 -4.691 0.000
MgOH+ 3.324e-06 3.213e-06 -5.478 -5.493 -0.015
Na 1.227e+00
Na+ 1.227e+00 9.120e-01 0.089 -0.040 -0.129
S(6) 7.366e-02
SO4-2 7.366e-02 2.760e-03 -1.133 -2.559 -1.426
HSO4- 8.960e-09 5.133e-09 -8.048 -8.290 -0.242
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.36* -4.72 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -4.44* -6.21 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -6.14* -1.68 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -4.31* -6.66 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -3.11* -13.99 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -10.83* -11.61 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -7.93* -3.60 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 1.06* -16.03 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -2.20* -4.08 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -5.42* -14.84 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -6.84* -10.64 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -2.11* -7.36 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.18* -4.76 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.53 -0.02 1.51 H2O
Halite -1.70* -0.13 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -2.43* -4.06 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -5.72* -5.91 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.73* -15.78 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -3.83* -3.95 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -4.37* -10.04 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -3.13* -4.02 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -6.25* -10.23 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 0.21* -7.62 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.64* -2.85 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -67.99* -78.79 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -3.25* -14.00 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.72* -6.54 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -2.52* -7.68 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -2.75* -4.04 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -5.54* -14.78 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -5.88* -19.62 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.59* -14.78 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -5.95* -10.28 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -2.82* -1.92 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -3.51* -10.95 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -8.98* -20.37 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 5.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.15 -4.51 -4.36 0.000e+00 0 0.000e+00
Bischofite -5.51 -1.05 4.46 0.000e+00 0 0.000e+00
Calcite -0.00 -8.41 -8.41 3.697e-04 3.977e-04 2.803e-05
Carnallite -6.93 -2.60 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.621e-05
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 7.529e-04 7.529e-04
Halite -1.29 0.28 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.20 -3.84 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.54 -3.66 -0.12 0.000e+00 0 0.000e+00
Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.255e-03 4.401e-04
C 5.041e-04 6.816e-05
Ca 3.469e-02 4.691e-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 1.074e-01 1.452e-02
----------------------------Description of solution----------------------------
pH = 7.590 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 148314
Density (g/cm3) = 1.09053
Activity of water = 0.923
Ionic strength = 2.744e+00
Mass of water (kg) = 1.352e-01
Total alkalinity (eq/kg) = 5.536e-04
Total CO2 (mol/kg) = 5.041e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 11
Gamma iterations = 4
Osmotic coefficient = 1.00525
Density of water = 0.99706
Total H = 1.501022e+01
Total O = 7.563357e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.054e-06 3.603e-07 -5.977 -6.443 -0.466
H+ 1.781e-08 2.573e-08 -7.749 -7.590 0.160
H2O 5.551e+01 9.228e-01 1.744 -0.035 0.000
Br 3.255e-03
Br- 3.255e-03 2.101e-03 -2.487 -2.677 -0.190
C(4) 5.041e-04
HCO3- 4.480e-04 1.775e-04 -3.349 -3.751 -0.402
MgCO3 2.549e-05 2.549e-05 -4.594 -4.594 0.000
CO3-2 1.837e-05 3.160e-07 -4.736 -6.500 -1.764
CO2 6.744e-06 1.077e-05 -5.171 -4.968 0.203
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Ca 3.469e-02
Ca+2 3.469e-02 1.242e-02 -1.460 -1.906 -0.446
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 2.167e+00
Cl- 2.167e+00 1.231e+00 0.336 0.090 -0.246
K 3.668e-02
K+ 3.668e-02 2.315e-02 -1.436 -1.636 -0.200
Mg 2.076e-01
Mg+2 2.076e-01 9.521e-02 -0.683 -1.021 -0.338
MgCO3 2.549e-05 2.549e-05 -4.594 -4.594 0.000
MgOH+ 5.834e-06 5.301e-06 -5.234 -5.276 -0.042
Na 1.881e+00
Na+ 1.881e+00 1.550e+00 0.274 0.190 -0.084
S(6) 1.074e-01
SO4-2 1.074e-01 2.484e-03 -0.969 -2.605 -1.636
HSO4- 1.125e-08 6.089e-09 -7.949 -8.215 -0.267
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.15* -4.51 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -4.10* -5.88 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -5.51* -1.05 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -3.64* -5.99 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -3.03* -13.91 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -9.80* -10.57 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -6.93* -2.60 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 1.16* -15.93 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -1.99* -3.87 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -5.28* -14.70 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -6.12* -9.93 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -1.49* -6.73 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.54 -0.03 1.51 H2O
Halite -1.29* 0.28 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -2.20* -3.84 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -5.08* -5.28 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.67* -15.73 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -3.54* -3.66 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -3.36* -9.03 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -2.88* -3.77 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -5.66* -9.64 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 0.31* -7.52 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.36* -2.57 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -66.05* -76.86 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -3.16* -13.90 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.64* -6.47 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -2.46* -7.63 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -2.52* -3.80 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -5.36* -14.60 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -4.85* -18.59 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.60* -14.79 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -5.38* -9.71 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -2.45* -1.55 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -2.97* -10.42 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -8.71* -20.09 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 6.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.14 -4.50 -4.36 0.000e+00 0 0.000e+00
Bischofite -5.27 -0.82 4.46 0.000e+00 0 0.000e+00
Calcite -0.00 -8.41 -8.41 3.977e-04 4.019e-04 4.198e-06
Carnallite -6.56 -2.23 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.528e-06
Epsomite -1.92 -3.81 -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 7.529e-04 1.573e-03 8.205e-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 -3.56 -0.12 0.000e+00 0 0.000e+00
Polyhalite -4.63 -18.37 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.756e-03 4.401e-04
C 5.073e-04 5.944e-05
Ca 3.300e-02 3.866e-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 1.169e-01 1.370e-02
----------------------------Description of solution----------------------------
pH = 7.568 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 174021
Density (g/cm3) = 1.10286
Activity of water = 0.909
Ionic strength = 3.138e+00
Mass of water (kg) = 1.172e-01
Total alkalinity (eq/kg) = 5.673e-04
Total CO2 (mol/kg) = 5.073e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 4
Osmotic coefficient = 1.03297
Density of water = 0.99706
Total H = 1.300694e+01
Total O = 6.558413e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.039e-06 3.375e-07 -5.983 -6.472 -0.488
H+ 1.625e-08 2.707e-08 -7.789 -7.568 0.222
H2O 5.551e+01 9.093e-01 1.744 -0.041 0.000
Br 3.756e-03
Br- 3.756e-03 2.474e-03 -2.425 -2.607 -0.181
C(4) 5.073e-04
HCO3- 4.436e-04 1.663e-04 -3.353 -3.779 -0.426
MgCO3 3.187e-05 3.187e-05 -4.497 -4.497 0.000
CO3-2 1.995e-05 2.813e-07 -4.700 -6.551 -1.851
CO2 6.300e-06 1.077e-05 -5.201 -4.968 0.233
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Ca 3.300e-02
Ca+2 3.299e-02 1.395e-02 -1.482 -1.855 -0.374
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 2.501e+00
Cl- 2.501e+00 1.423e+00 0.398 0.153 -0.245
K 4.233e-02
K+ 4.233e-02 2.712e-02 -1.373 -1.567 -0.193
Mg 2.396e-01
Mg+2 2.395e-01 1.337e-01 -0.621 -0.874 -0.253
MgCO3 3.187e-05 3.187e-05 -4.497 -4.497 0.000
MgOH+ 7.881e-06 6.973e-06 -5.103 -5.157 -0.053
Na 2.171e+00
Na+ 2.171e+00 1.889e+00 0.337 0.276 -0.060
S(6) 1.169e-01
SO4-2 1.169e-01 2.278e-03 -0.932 -2.643 -1.710
HSO4- 1.109e-08 5.873e-09 -7.955 -8.231 -0.276
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.14* -4.50 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -4.00* -5.78 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -5.27* -0.82 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -3.42* -5.77 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -2.94* -13.82 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -9.41* -10.18 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -6.56* -2.23 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 1.25* -15.83 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -1.92* -3.81 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -5.19* -14.61 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -5.91* -9.71 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -1.34* -6.59 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.55 -0.04 1.51 H2O
Halite -1.14* 0.43 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -2.13* -3.76 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -4.86* -5.05 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.63* -15.69 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -3.43* -3.56 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -3.09* -8.76 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -2.79* -3.68 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -5.48* -9.46 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 0.41* -7.42 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.29* -2.50 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -65.63* -76.44 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -3.10* -13.84 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.59* -6.41 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -2.38* -7.55 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -2.44* -3.72 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -5.25* -14.49 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -4.63* -18.37 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.61* -14.80 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -5.21* -9.54 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -2.31* -1.41 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -2.87* -10.32 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -8.54* -19.92 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 7.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.12 -4.48 -4.36 0.000e+00 0 0.000e+00
Bischofite -4.98 -0.52 4.46 0.000e+00 0 0.000e+00
Calcite -0.00 -8.41 -8.41 4.019e-04 4.058e-04 3.863e-06
Carnallite -6.11 -1.78 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.511e-06
Epsomite -1.84 -3.72 -1.88 0.000e+00 0 0.000e+00
Glauberite -1.16 -6.40 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 1.573e-03 2.446e-03 8.727e-04
Halite -0.96 0.61 1.57 0.000e+00 0 0.000e+00
Hexahydrite -2.04 -3.67 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.30 -3.42 -0.12 0.000e+00 0 0.000e+00
Polyhalite -4.34 -18.08 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.440e-03 4.401e-04
C 5.152e-04 5.106e-05
Ca 3.016e-02 2.989e-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 1.294e-01 1.282e-02
----------------------------Description of solution----------------------------
pH = 7.539 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 218830
Density (g/cm3) = 1.11922
Activity of water = 0.890
Ionic strength = 3.674e+00
Mass of water (kg) = 9.912e-02
Total alkalinity (eq/kg) = 5.926e-04
Total CO2 (mol/kg) = 5.152e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 4
Osmotic coefficient = 1.07237
Density of water = 0.99706
Total H = 1.100345e+01
Total O = 5.553156e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.016e-06 3.092e-07 -5.993 -6.510 -0.517
H+ 1.423e-08 2.892e-08 -7.847 -7.539 0.308
H2O 5.551e+01 8.902e-01 1.744 -0.051 0.000
Br 4.440e-03
Br- 4.440e-03 3.019e-03 -2.353 -2.520 -0.168
C(4) 5.152e-04
HCO3- 4.391e-04 1.523e-04 -3.357 -3.817 -0.460
MgCO3 4.297e-05 4.297e-05 -4.367 -4.367 0.000
CO3-2 2.185e-05 2.412e-07 -4.661 -6.618 -1.957
CO2 5.742e-06 1.077e-05 -5.241 -4.968 0.273
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Ca 3.016e-02
Ca+2 3.015e-02 1.627e-02 -1.521 -1.789 -0.268
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 2.957e+00
Cl- 2.957e+00 1.693e+00 0.471 0.229 -0.242
K 5.004e-02
K+ 5.004e-02 3.292e-02 -1.301 -1.483 -0.182
Mg 2.832e-01
Mg+2 2.831e-01 2.102e-01 -0.548 -0.677 -0.129
MgCO3 4.297e-05 4.297e-05 -4.367 -4.367 0.000
MgOH+ 1.181e-05 1.005e-05 -4.928 -4.998 -0.070
Na 2.566e+00
Na+ 2.566e+00 2.421e+00 0.409 0.384 -0.025
S(6) 1.294e-01
SO4-2 1.294e-01 2.037e-03 -0.888 -2.691 -1.803
HSO4- 1.089e-08 5.614e-09 -7.963 -8.251 -0.288
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.12* -4.48 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -3.88* -5.66 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -4.98* -0.52 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -3.15* -5.49 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -2.82* -13.70 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -8.92* -9.70 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -6.11* -1.78 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 1.38* -15.70 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -1.84* -3.72 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -5.09* -14.51 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -5.64* -9.45 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -1.16* -6.40 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.56 -0.05 1.51 H2O
Halite -0.96* 0.61 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -2.04* -3.67 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -4.58* -4.77 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.58* -15.64 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -3.30* -3.42 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -2.75* -8.43 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -2.68* -3.57 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -5.25* -9.23 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 0.54* -7.29 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.21* -2.43 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -65.12* -75.93 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -3.03* -13.77 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.53* -6.35 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -2.28* -7.45 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -2.34* -3.62 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -5.12* -14.36 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -4.34* -18.08 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.62* -14.81 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -5.00* -9.33 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -2.15* -1.25 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -2.74* -10.19 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -8.34* -19.72 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 8.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -4.45 -4.36 0.000e+00 0 0.000e+00
Bischofite -4.60 -0.14 4.46 0.000e+00 0 0.000e+00
Calcite -0.00 -8.41 -8.41 4.058e-04 4.088e-04 3.026e-06
Carnallite -5.52 -1.19 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.477e-06
Epsomite -1.73 -3.61 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.91 -6.15 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 2.446e-03 3.360e-03 9.141e-04
Halite -0.72 0.85 1.57 0.000e+00 0 0.000e+00
Hexahydrite -1.91 -3.54 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.10 -3.22 -0.12 0.000e+00 0 0.000e+00
Polyhalite -3.95 -17.69 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 5.429e-03 4.401e-04
C 5.373e-04 4.356e-05
Ca 2.556e-02 2.072e-03
Cl 3.615e+00 2.930e-01
K 6.118e-02 4.960e-03
Mg 3.462e-01 2.807e-02
Na 3.138e+00 2.544e-01
S 1.469e-01 1.191e-02
----------------------------Description of solution----------------------------
pH = 7.500 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 286245
Density (g/cm3) = 1.14204
Activity of water = 0.861
Ionic strength = 4.447e+00
Mass of water (kg) = 8.107e-02
Total alkalinity (eq/kg) = 6.499e-04
Total CO2 (mol/kg) = 5.373e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 4
Osmotic coefficient = 1.13202
Density of water = 0.99706
Total H = 8.999793e+00
Total O = 4.547653e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 9.794e-07 2.732e-07 -6.009 -6.563 -0.554
H+ 1.158e-08 3.166e-08 -7.936 -7.500 0.437
H2O 5.551e+01 8.610e-01 1.744 -0.065 0.000
Br 5.429e-03
Br- 5.429e-03 3.891e-03 -2.265 -2.410 -0.145
C(4) 5.373e-04
HCO3- 4.367e-04 1.346e-04 -3.360 -3.871 -0.511
MgCO3 6.591e-05 6.591e-05 -4.181 -4.181 0.000
CO3-2 2.411e-05 1.947e-07 -4.618 -6.711 -2.093
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 5.024e-06 1.077e-05 -5.299 -4.968 0.331
Ca 2.556e-02
Ca+2 2.556e-02 2.016e-02 -1.593 -1.696 -0.103
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 3.615e+00
Cl- 3.615e+00 2.104e+00 0.558 0.323 -0.235
K 6.118e-02
K+ 6.118e-02 4.214e-02 -1.213 -1.375 -0.162
Mg 3.462e-01
Mg+2 3.462e-01 3.995e-01 -0.461 -0.399 0.062
MgCO3 6.591e-05 6.591e-05 -4.181 -4.181 0.000
MgOH+ 2.105e-05 1.687e-05 -4.677 -4.773 -0.096
Na 3.138e+00
Na+ 3.138e+00 3.366e+00 0.497 0.527 0.031
S(6) 1.469e-01
SO4-2 1.469e-01 1.758e-03 -0.833 -2.755 -1.922
HSO4- 1.068e-08 5.303e-09 -7.971 -8.275 -0.304
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.09* -4.45 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -3.73* -5.51 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -4.60* -0.14 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -2.77* -5.11 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -2.65* -13.53 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -8.29* -9.06 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -5.52* -1.19 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 1.57* -15.52 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -1.73* -3.61 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.97* -14.39 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -5.31* -9.11 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.91* -6.15 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.57 -0.06 1.51 H2O
Halite -0.72* 0.85 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -1.91* -3.54 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -4.21* -4.40 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.53* -15.59 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -3.10* -3.22 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -2.31* -7.98 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -2.53* -3.41 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -4.94* -8.92 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 0.72* -7.11 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.14* -2.35 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -64.48* -75.28 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.94* -13.68 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.48* -6.31 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -2.14* -7.30 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -2.19* -3.48 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.96* -14.19 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -3.95* -17.69 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.63* -14.82 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -4.72* -9.05 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -1.95* -1.05 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -2.57* -10.02 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -8.09* -19.47 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 9.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.04 -4.40 -4.36 0.000e+00 0 0.000e+00
Bischofite -4.07 0.39 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 4.088e-04 4.092e-04 4.426e-07
Carnallite -4.72 -0.39 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.576e-06
Epsomite -1.56 -3.44 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.53 -5.78 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 3.360e-03 4.267e-03 9.065e-04
Halite -0.39 1.18 1.57 0.000e+00 0 0.000e+00
Hexahydrite -1.72 -3.35 -1.63 0.000e+00 0 0.000e+00
Kieserite -2.78 -2.90 -0.12 0.000e+00 0 0.000e+00
Polyhalite -3.34 -17.09 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 6.984e-03 4.401e-04
C 6.116e-04 3.854e-05
Ca 1.849e-02 1.165e-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 1.746e-01 1.100e-02
----------------------------Description of solution----------------------------
pH = 7.443 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 360816
Density (g/cm3) = 1.17626
Activity of water = 0.812
Ionic strength = 5.663e+00
Mass of water (kg) = 6.302e-02
Total alkalinity (eq/kg) = 8.220e-04
Total CO2 (mol/kg) = 6.116e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
Iterations = 11
Gamma iterations = 5
Osmotic coefficient = 1.23104
Density of water = 0.99706
Total H = 6.996168e+00
Total O = 3.542204e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 9.216e-07 2.260e-07 -6.035 -6.646 -0.611
H+ 8.155e-09 3.609e-08 -8.089 -7.443 0.646
H2O 5.551e+01 8.116e-01 1.744 -0.091 0.000
Br 6.984e-03
Br- 6.984e-03 5.501e-03 -2.156 -2.260 -0.104
C(4) 6.116e-04
HCO3- 4.457e-04 1.113e-04 -3.351 -3.953 -0.602
MgCO3 1.296e-04 1.296e-04 -3.887 -3.887 0.000
CO3-2 2.663e-05 1.413e-07 -4.575 -6.850 -2.275
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 4.072e-06 1.077e-05 -5.390 -4.968 0.422
Ca 1.849e-02
Ca+2 1.849e-02 2.778e-02 -1.733 -1.556 0.177
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 4.650e+00
Cl- 4.650e+00 2.806e+00 0.667 0.448 -0.219
K 7.870e-02
K+ 7.870e-02 5.905e-02 -1.104 -1.229 -0.125
Mg 4.454e-01
Mg+2 4.452e-01 1.083e+00 -0.351 0.035 0.386
MgCO3 1.296e-04 1.296e-04 -3.887 -3.887 0.000
MgOH+ 5.175e-05 3.781e-05 -4.286 -4.422 -0.136
Na 4.036e+00
Na+ 4.036e+00 5.414e+00 0.606 0.734 0.128
S(6) 1.746e-01
SO4-2 1.746e-01 1.436e-03 -0.758 -2.843 -2.085
HSO4- 1.056e-08 4.935e-09 -7.976 -8.307 -0.330
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.04* -4.40 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -3.52* -5.30 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -4.07* 0.39 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -2.20* -4.55 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -2.38* -13.26 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -7.36* -8.13 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -4.72* -0.39 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 1.86* -15.22 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -1.56* -3.44 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.82* -14.24 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -4.84* -8.64 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.53* -5.78 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.60 -0.09 1.51 H2O
Halite -0.39* 1.18 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -1.72* -3.35 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -3.67* -3.86 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.46* -15.52 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -2.78* -2.90 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -1.66* -7.33 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -2.28* -3.17 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -4.49* -8.47 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 1.02* -6.82 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.07* -2.28 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -63.58* -74.39 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.82* -13.56 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.46* -6.29 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -1.92* -7.09 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -1.98* -3.26 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.74* -13.97 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -3.34* -17.09 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.66* -14.85 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -4.32* -8.65 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -1.68* -0.78 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -2.34* -9.79 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.74* -19.12 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 10.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.00 -4.36 -4.36 0.000e+00 5.007e-03 5.007e-03
Bischofite -3.42 1.03 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 4.092e-04 3.987e-04 -1.051e-05
Carnallite -3.74 0.59 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.965e-06
Epsomite -1.31 -3.19 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.07 -5.31 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.04 -4.62 -4.58 4.267e-03 0 -4.267e-03
Halite -0.00 1.57 1.57 0.000e+00 2.216e-02 2.216e-02
Hexahydrite -1.43 -3.06 -1.63 0.000e+00 0 0.000e+00
Kieserite -2.29 -2.41 -0.12 0.000e+00 0 0.000e+00
Polyhalite -2.49 -16.23 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 9.746e-03 4.401e-04
C 9.763e-04 4.409e-05
Ca 9.637e-03 4.352e-04
Cl 5.999e+00 2.709e-01
K 1.098e-01 4.960e-03
Mg 6.216e-01 2.807e-02
Na 5.142e+00 2.322e-01
S 2.273e-01 1.026e-02
----------------------------Description of solution----------------------------
pH = 7.405 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 467275
Density (g/cm3) = 1.21987
Activity of water = 0.741
Ionic strength = 7.346e+00
Mass of water (kg) = 4.516e-02
Total alkalinity (eq/kg) = 1.613e-03
Total CO2 (mol/kg) = 9.763e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.38
Iterations = 22
Gamma iterations = 7
Osmotic coefficient = 1.37531
Density of water = 0.99706
Total H = 5.013234e+00
Total O = 2.547796e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 9.417e-07 1.893e-07 -6.026 -6.723 -0.697
H+ 4.582e-09 3.931e-08 -8.339 -7.405 0.933
H2O 5.551e+01 7.406e-01 1.744 -0.130 0.000
Br 9.746e-03
Br- 9.746e-03 8.889e-03 -2.011 -2.051 -0.040
C(4) 9.763e-04
HCO3- 5.295e-04 9.325e-05 -3.276 -4.030 -0.754
MgCO3 4.035e-04 4.035e-04 -3.394 -3.394 0.000
CO3-2 3.471e-05 1.086e-07 -4.460 -6.964 -2.505
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 3.071e-06 1.077e-05 -5.513 -4.968 0.545
Ca 9.637e-03
Ca+2 9.631e-03 3.614e-02 -2.016 -1.442 0.574
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 5.999e+00
Cl- 5.999e+00 3.851e+00 0.778 0.586 -0.192
K 1.098e-01
K+ 1.098e-01 9.405e-02 -0.959 -1.027 -0.067
Mg 6.216e-01
Mg+2 6.210e-01 4.384e+00 -0.207 0.642 0.849
MgCO3 4.035e-04 4.035e-04 -3.394 -3.394 0.000
MgOH+ 1.948e-04 1.282e-04 -3.710 -3.892 -0.182
Na 5.142e+00
Na+ 5.142e+00 9.647e+00 0.711 0.984 0.273
S(6) 2.273e-01
SO4-2 2.273e-01 1.203e-03 -0.643 -2.920 -2.276
HSO4- 1.034e-08 4.507e-09 -7.985 -8.346 -0.361
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -3.20* -4.97 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -3.42* 1.03 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -1.40* -3.75 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -1.92* -12.80 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -6.12* -6.90 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -3.74* 0.59 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 2.35* -14.73 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -1.31* -3.19 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.63* -14.05 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -4.13* -7.93 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.07* -5.31 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.04* -4.62 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.64 -0.13 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -1.43* -3.06 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -2.92* -3.11 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.34* -15.40 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -2.29* -2.41 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.85* -6.52 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -1.91* -2.80 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -3.79* -7.77 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 1.51* -6.32 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.04* -2.25 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -62.28* -73.08 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.64* -13.39 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.47* -6.30 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -1.55* -6.71 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -1.64* -2.93 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.43* -13.66 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -2.49* -16.23 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.70* -14.89 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -3.71* -8.03 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -1.34* -0.44 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -2.02* -9.47 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.26* -18.64 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 11.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.00 -4.36 -4.36 5.007e-03 4.267e-03 -7.401e-04
Bischofite -3.12 1.33 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.987e-04 3.902e-04 -8.553e-06
Carnallite -3.19 1.14 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.138e-06
Epsomite -0.95 -2.83 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 0.000e+00 9.979e-04 9.979e-04
Gypsum -0.05 -4.63 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.216e-02 1.307e-01 1.085e-01
Hexahydrite -1.06 -2.69 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.89 -2.01 -0.12 0.000e+00 0 0.000e+00
Polyhalite -1.53 -15.27 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 1.621e-02 4.401e-04
C 1.787e-03 4.851e-05
Ca 6.850e-03 1.859e-04
Cl 5.983e+00 1.624e-01
K 1.827e-01 4.960e-03
Mg 1.034e+00 2.807e-02
Na 4.484e+00 1.217e-01
S 3.319e-01 9.008e-03
----------------------------Description of solution----------------------------
pH = 7.454 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 485998
Density (g/cm3) = 1.23300
Activity of water = 0.731
Ionic strength = 8.077e+00
Mass of water (kg) = 2.714e-02
Total alkalinity (eq/kg) = 3.313e-03
Total CO2 (mol/kg) = 1.787e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62
Iterations = 12
Gamma iterations = 5
Osmotic coefficient = 1.44673
Density of water = 0.99706
Total H = 3.013234e+00
Total O = 1.542791e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.422e-06 2.087e-07 -5.847 -6.681 -0.834
H+ 3.632e-09 3.517e-08 -8.440 -7.454 0.986
H2O 5.551e+01 7.307e-01 1.744 -0.136 0.000
Br 1.621e-02
Br- 1.621e-02 1.605e-02 -1.790 -1.794 -0.004
C(4) 1.787e-03
MgCO3 1.019e-03 1.019e-03 -2.992 -2.992 0.000
HCO3- 6.776e-04 1.028e-04 -3.169 -3.988 -0.819
CO3-2 8.154e-05 1.338e-07 -4.089 -6.873 -2.785
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.932e-06 1.077e-05 -5.533 -4.968 0.565
Ca 6.850e-03
Ca+2 6.845e-03 2.932e-02 -2.165 -1.533 0.632
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 5.983e+00
Cl- 5.983e+00 3.956e+00 0.777 0.597 -0.180
K 1.827e-01
K+ 1.827e-01 1.637e-01 -0.738 -0.786 -0.048
Mg 1.034e+00
Mg+2 1.033e+00 8.987e+00 0.014 0.954 0.940
MgCO3 1.019e-03 1.019e-03 -2.992 -2.992 0.000
MgOH+ 4.214e-04 2.898e-04 -3.375 -3.538 -0.163
Na 4.484e+00
Na+ 4.484e+00 9.392e+00 0.652 0.973 0.321
S(6) 3.319e-01
SO4-2 3.319e-01 1.483e-03 -0.479 -2.829 -2.350
HSO4- 9.639e-09 4.970e-09 -8.016 -8.304 -0.288
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -2.62* -4.40 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -3.12* 1.33 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.96* -3.30 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -1.53* -12.41 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -3.19* 1.14 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 2.76* -14.33 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.95* -2.83 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.59* -14.02 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -3.24* -7.04 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.00* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.05* -4.63 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.65 -0.14 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -1.06* -2.69 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -2.28* -2.47 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -5.06* -15.11 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.89* -2.01 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.73* -6.40 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -1.53* -2.42 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -2.84* -6.82 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 1.91* -5.92 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.03* -2.25 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -60.01* -70.81 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.61* -13.35 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.47* -6.29 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -1.16* -6.33 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -1.27* -2.56 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.37* -13.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -1.53* -15.27 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.70* -14.89 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -2.77* -7.09 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -1.09* -0.19 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -1.45* -8.90 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.17* -18.55 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 12.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.00 -4.36 -4.36 4.267e-03 3.826e-03 -4.412e-04
Bischofite -3.00 1.46 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.902e-04 3.855e-04 -4.724e-06
Carnallite -2.97 1.36 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.396e-06
Epsomite -0.83 -2.71 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 9.979e-04 1.492e-03 4.943e-04
Gypsum -0.06 -4.64 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 1.307e-01 1.574e-01 2.672e-02
Hexahydrite -0.93 -2.57 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.75 -1.87 -0.12 0.000e+00 0 0.000e+00
Polyhalite -1.19 -14.94 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 1.944e-02 4.401e-04
C 2.290e-03 5.183e-05
Ca 6.075e-03 1.375e-04
Cl 5.993e+00 1.357e-01
K 2.191e-01 4.960e-03
Mg 1.240e+00 2.807e-02
Na 4.152e+00 9.401e-02
S 3.737e-01 8.461e-03
----------------------------Description of solution----------------------------
pH = 7.462 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 496786
Density (g/cm3) = 1.23960
Activity of water = 0.725
Ionic strength = 8.428e+00
Mass of water (kg) = 2.264e-02
Total alkalinity (eq/kg) = 4.390e-03
Total CO2 (mol/kg) = 2.290e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.73
Iterations = 10
Gamma iterations = 4
Osmotic coefficient = 1.48593
Density of water = 0.99706
Total H = 2.513234e+00
Total O = 1.290613e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.685e-06 2.113e-07 -5.773 -6.675 -0.902
H+ 3.317e-09 3.448e-08 -8.479 -7.462 1.017
H2O 5.551e+01 7.252e-01 1.744 -0.140 0.000
Br 1.944e-02
Br- 1.944e-02 2.001e-02 -1.711 -1.699 0.013
C(4) 2.290e-03
MgCO3 1.424e-03 1.424e-03 -2.847 -2.847 0.000
HCO3- 7.421e-04 1.041e-04 -3.130 -3.983 -0.853
CO3-2 1.154e-04 1.382e-07 -3.938 -6.859 -2.921
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.874e-06 1.077e-05 -5.542 -4.968 0.574
Ca 6.075e-03
Ca+2 6.070e-03 2.839e-02 -2.217 -1.547 0.670
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 5.993e+00
Cl- 5.993e+00 4.020e+00 0.778 0.604 -0.173
K 2.191e-01
K+ 2.191e-01 2.017e-01 -0.659 -0.695 -0.036
Mg 1.240e+00
Mg+2 1.238e+00 1.215e+01 0.093 1.085 0.992
MgCO3 1.424e-03 1.424e-03 -2.847 -2.847 0.000
MgOH+ 5.570e-04 3.968e-04 -3.254 -3.401 -0.147
Na 4.152e+00
Na+ 4.152e+00 9.242e+00 0.618 0.966 0.347
S(6) 3.737e-01
SO4-2 3.737e-01 1.532e-03 -0.427 -2.815 -2.387
HSO4- 8.983e-09 5.031e-09 -8.047 -8.298 -0.252
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -2.43* -4.21 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -3.00* 1.46 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.82* -3.17 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -1.39* -12.27 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.97* 1.36 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 2.90* -14.18 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.83* -2.71 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.61* -14.03 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.95* -6.75 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.00* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.06* -4.64 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.65 -0.14 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.93* -2.57 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -2.05* -2.24 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.96* -15.02 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.75* -1.87 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.74* -6.41 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -1.40* -2.29 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -2.51* -6.49 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.06* -5.77 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.07* -2.28 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -59.23* -70.04 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.61* -13.36 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.50* -6.32 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -1.03* -6.19 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -1.14* -2.43 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.38* -13.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -1.19* -14.94 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.71* -14.90 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -2.44* -6.77 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.99* -0.09 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -1.26* -8.71 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.18* -18.56 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 13.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.00 -4.36 -4.36 3.826e-03 3.617e-03 -2.090e-04
Bischofite -2.83 1.62 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.855e-04 3.753e-04 -1.015e-05
Carnallite -2.67 1.66 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.647e-06
Epsomite -0.66 -2.54 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 1.492e-03 1.758e-03 2.658e-04
Gypsum -0.07 -4.65 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 1.574e-01 1.841e-01 2.674e-02
Hexahydrite -0.76 -2.40 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.55 -1.67 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.75 -14.50 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 2.427e-02 4.401e-04
C 3.327e-03 6.034e-05
Ca 5.013e-03 9.092e-05
Cl 6.007e+00 1.089e-01
K 2.735e-01 4.960e-03
Mg 1.548e+00 2.807e-02
Na 3.680e+00 6.673e-02
S 4.487e-01 8.138e-03
----------------------------Description of solution----------------------------
pH = 7.476 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 516095
Density (g/cm3) = 1.25081
Activity of water = 0.716
Ionic strength = 8.990e+00
Mass of water (kg) = 1.813e-02
Total alkalinity (eq/kg) = 6.600e-03
Total CO2 (mol/kg) = 3.327e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.89
Iterations = 10
Gamma iterations = 5
Osmotic coefficient = 1.54711
Density of water = 0.99706
Total H = 2.013234e+00
Total O = 1.039349e+00
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 2.166e-06 2.154e-07 -5.664 -6.667 -1.002
H+ 2.859e-09 3.339e-08 -8.544 -7.476 1.067
H2O 5.551e+01 7.160e-01 1.744 -0.145 0.000
Br 2.427e-02
Br- 2.427e-02 2.650e-02 -1.615 -1.577 0.038
C(4) 3.327e-03
MgCO3 2.265e-03 2.265e-03 -2.645 -2.645 0.000
HCO3- 8.617e-04 1.061e-04 -3.065 -3.974 -0.909
CO3-2 1.917e-04 1.455e-07 -3.717 -6.837 -3.120
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.769e-06 1.077e-05 -5.558 -4.968 0.590
Ca 5.013e-03
Ca+2 5.008e-03 2.696e-02 -2.300 -1.569 0.731
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 6.007e+00
Cl- 6.007e+00 4.125e+00 0.779 0.615 -0.163
K 2.735e-01
K+ 2.735e-01 2.626e-01 -0.563 -0.581 -0.018
Mg 1.548e+00
Mg+2 1.545e+00 1.837e+01 0.189 1.264 1.075
MgCO3 2.265e-03 2.265e-03 -2.645 -2.645 0.000
MgOH+ 8.105e-04 6.114e-04 -3.091 -3.214 -0.122
Na 3.680e+00
Na+ 3.680e+00 9.007e+00 0.566 0.955 0.389
S(6) 4.487e-01
SO4-2 4.487e-01 1.613e-03 -0.348 -2.792 -2.444
HSO4- 8.133e-09 5.130e-09 -8.090 -8.290 -0.200
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -2.18* -3.95 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.83* 1.62 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.65* -2.99 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -1.19* -12.07 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.67* 1.66 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.10* -13.98 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.66* -2.54 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.64* -14.06 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.57* -6.37 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.00* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.07* -4.65 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.66 -0.15 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.76* -2.40 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.74* -1.93 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.84* -14.89 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.55* -1.67 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.75* -6.42 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -1.22* -2.11 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -2.08* -6.06 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.26* -5.57 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.12* -2.33 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -58.24* -69.05 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.62* -13.36 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.55* -6.38 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.84* -6.01 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.97* -2.25 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.39* -13.62 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.75* -14.50 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.71* -14.90 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -2.02* -6.35 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.87* 0.03 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -1.01* -8.46 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.19* -18.58 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 14.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 0.00 -4.36 -4.36 3.617e-03 3.785e-03 1.685e-04
Bischofite -2.67 1.79 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.753e-04 3.596e-04 -1.575e-05
Carnallite -2.39 1.94 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.496e-06
Epsomite -0.51 -2.39 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.24 -5.25 1.758e-03 1.636e-03 -1.220e-04
Gypsum -0.08 -4.67 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 1.841e-01 2.030e-01 1.890e-02
Hexahydrite -0.60 -2.24 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.35 -1.48 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.33 -14.07 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 2.941e-02 4.401e-04
C 4.984e-03 7.459e-05
Ca 4.021e-03 6.017e-05
Cl 6.017e+00 9.003e-02
K 3.315e-01 4.960e-03
Mg 1.876e+00 2.807e-02
Na 3.213e+00 4.808e-02
S 5.489e-01 8.213e-03
----------------------------Description of solution----------------------------
pH = 7.492 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 541330
Density (g/cm3) = 1.26471
Activity of water = 0.705
Ionic strength = 9.645e+00
Mass of water (kg) = 1.496e-02
Total alkalinity (eq/kg) = 1.010e-02
Total CO2 (mol/kg) = 4.984e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.04
Iterations = 10
Gamma iterations = 5
Osmotic coefficient = 1.61498
Density of water = 0.99706
Total H = 1.661234e+00
Total O = 8.636956e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 2.815e-06 2.201e-07 -5.551 -6.657 -1.107
H+ 2.398e-09 3.217e-08 -8.620 -7.492 1.128
H2O 5.551e+01 7.049e-01 1.744 -0.152 0.000
Br 2.941e-02
Br- 2.941e-02 3.421e-02 -1.531 -1.466 0.066
C(4) 4.984e-03
MgCO3 3.621e-03 3.621e-03 -2.441 -2.441 0.000
HCO3- 1.031e-03 1.084e-04 -2.987 -3.965 -0.978
CO3-2 3.242e-04 1.543e-07 -3.489 -6.812 -3.322
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.631e-06 1.077e-05 -5.580 -4.968 0.612
Ca 4.021e-03
Ca+2 4.015e-03 2.543e-02 -2.396 -1.595 0.802
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 6.017e+00
Cl- 6.017e+00 4.247e+00 0.779 0.628 -0.151
K 3.315e-01
K+ 3.315e-01 3.332e-01 -0.480 -0.477 0.002
Mg 1.876e+00
Mg+2 1.871e+00 2.769e+01 0.272 1.442 1.170
MgCO3 3.621e-03 3.621e-03 -2.441 -2.441 0.000
MgOH+ 1.167e-03 9.418e-04 -2.933 -3.026 -0.093
Na 3.213e+00
Na+ 3.213e+00 8.747e+00 0.507 0.942 0.435
S(6) 5.489e-01
SO4-2 5.489e-01 1.710e-03 -0.261 -2.767 -2.507
HSO4- 7.380e-09 5.241e-09 -8.132 -8.281 -0.149
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite 0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -1.95* -3.72 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.67* 1.79 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.47* -2.82 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.99* -11.87 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.39* 1.94 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.31* -13.78 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.51* -2.39 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.67* -14.09 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.22* -6.02 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite 0.00* -5.24 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.08* -4.67 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.66 -0.15 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.60* -2.24 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.44* -1.63 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.72* -14.78 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.35* -1.48 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.76* -6.43 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -1.05* -1.93 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.67* -5.65 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.46* -5.37 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.19* -2.40 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -57.34* -68.14 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.62* -13.36 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.62* -6.45 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.66* -5.82 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.80* -2.08 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.40* -13.64 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.33* -14.07 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.72* -14.91 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.63* -5.96 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.75* 0.15 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.79* -8.24 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.21* -18.59 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 15.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.00 -4.36 -4.36 3.785e-03 3.925e-03 1.400e-04
Bischofite -2.61 1.84 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.596e-04 3.522e-04 -7.355e-06
Carnallite -2.30 2.03 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.203e-07
Epsomite -0.45 -2.33 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 1.636e-03 1.512e-03 -1.244e-04
Gypsum -0.09 -4.67 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.030e-01 2.084e-01 5.401e-03
Hexahydrite -0.54 -2.18 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.28 -1.41 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.18 -13.93 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.130e-02 4.401e-04
C 5.790e-03 8.142e-05
Ca 3.695e-03 5.196e-05
Cl 6.018e+00 8.463e-02
K 3.527e-01 4.960e-03
Mg 1.996e+00 2.807e-02
Na 3.052e+00 4.293e-02
S 5.918e-01 8.322e-03
----------------------------Description of solution----------------------------
pH = 7.499 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 550781
Density (g/cm3) = 1.27034
Activity of water = 0.700
Ionic strength = 9.901e+00
Mass of water (kg) = 1.406e-02
Total alkalinity (eq/kg) = 1.180e-02
Total CO2 (mol/kg) = 5.790e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.09
Iterations = 9
Gamma iterations = 4
Osmotic coefficient = 1.64036
Density of water = 0.99706
Total H = 1.561234e+00
Total O = 8.141520e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 3.093e-06 2.218e-07 -5.510 -6.654 -1.144
H+ 2.238e-09 3.172e-08 -8.650 -7.499 1.152
H2O 5.551e+01 7.005e-01 1.744 -0.155 0.000
Br 3.130e-02
Br- 3.130e-02 3.728e-02 -1.505 -1.429 0.076
C(4) 5.790e-03
MgCO3 4.283e-03 4.283e-03 -2.368 -2.368 0.000
HCO3- 1.107e-03 1.093e-04 -2.956 -3.961 -1.006
CO3-2 3.911e-04 1.578e-07 -3.408 -6.802 -3.394
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.574e-06 1.077e-05 -5.589 -4.968 0.621
Ca 3.695e-03
Ca+2 3.689e-03 2.487e-02 -2.433 -1.604 0.829
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 6.018e+00
Cl- 6.018e+00 4.295e+00 0.779 0.633 -0.147
K 3.527e-01
K+ 3.527e-01 3.606e-01 -0.453 -0.443 0.010
Mg 1.996e+00
Mg+2 1.990e+00 3.204e+01 0.299 1.506 1.207
MgCO3 4.283e-03 4.283e-03 -2.368 -2.368 0.000
MgOH+ 1.326e-03 1.098e-03 -2.878 -2.959 -0.082
Na 3.052e+00
Na+ 3.052e+00 8.651e+00 0.485 0.937 0.452
S(6) 5.918e-01
SO4-2 5.918e-01 1.748e-03 -0.228 -2.757 -2.530
HSO4- 7.140e-09 5.283e-09 -8.146 -8.277 -0.131
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -1.87* -3.64 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.61* 1.84 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.41* -2.75 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.92* -11.80 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.30* 2.03 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.38* -13.70 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.45* -2.33 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.69* -14.11 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.10* -5.91 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.00* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.09* -4.67 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.66 -0.15 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.54* -2.18 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.33* -1.53 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.69* -14.74 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.28* -1.41 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.77* -6.44 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.98* -1.87 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.53* -5.51 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.54* -5.30 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.22* -2.43 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -57.03* -67.84 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.62* -13.36 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.65* -6.47 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.59* -5.76 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.74* -2.02 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.41* -13.64 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.18* -13.93 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.72* -14.91 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.49* -5.82 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.71* 0.19 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.71* -8.16 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.22* -18.60 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 16.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.00 -4.36 -4.36 3.925e-03 4.129e-03 2.040e-04
Bischofite -2.55 1.91 4.46 0.000e+00 0 0.000e+00
Calcite -0.00 -8.41 -8.41 3.522e-04 3.426e-04 -9.597e-06
Carnallite -2.19 2.14 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.834e-07
Epsomite -0.39 -2.27 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.24 -5.25 1.512e-03 1.325e-03 -1.865e-04
Gypsum -0.10 -4.68 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.084e-01 2.138e-01 5.429e-03
Hexahydrite -0.48 -2.12 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.20 -1.33 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.02 -13.77 -13.74 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.344e-02 4.401e-04
C 6.871e-03 9.044e-05
Ca 3.349e-03 4.408e-05
Cl 6.017e+00 7.920e-02
K 3.768e-01 4.960e-03
Mg 2.133e+00 2.807e-02
Na 2.877e+00 3.787e-02
S 6.451e-01 8.491e-03
----------------------------Description of solution----------------------------
pH = 7.506 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 562276
Density (g/cm3) = 1.27710
Activity of water = 0.695
Ionic strength = 1.020e+01
Mass of water (kg) = 1.316e-02
Total alkalinity (eq/kg) = 1.406e-02
Total CO2 (mol/kg) = 6.871e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.15
Iterations = 9
Gamma iterations = 4
Osmotic coefficient = 1.66943
Density of water = 0.99706
Total H = 1.461234e+00
Total O = 7.648559e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 3.440e-06 2.238e-07 -5.463 -6.650 -1.187
H+ 2.061e-09 3.120e-08 -8.686 -7.506 1.180
H2O 5.551e+01 6.952e-01 1.744 -0.158 0.000
Br 3.344e-02
Br- 3.344e-02 4.093e-02 -1.476 -1.388 0.088
C(4) 6.871e-03
MgCO3 5.174e-03 5.174e-03 -2.286 -2.286 0.000
HCO3- 1.206e-03 1.103e-04 -2.919 -3.957 -1.039
CO3-2 4.827e-04 1.619e-07 -3.316 -6.791 -3.475
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.505e-06 1.077e-05 -5.601 -4.968 0.633
Ca 3.349e-03
Ca+2 3.343e-03 2.425e-02 -2.476 -1.615 0.860
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 6.017e+00
Cl- 6.017e+00 4.350e+00 0.779 0.638 -0.141
K 3.768e-01
K+ 3.768e-01 3.927e-01 -0.424 -0.406 0.018
Mg 2.133e+00
Mg+2 2.126e+00 3.773e+01 0.328 1.577 1.249
MgCO3 5.174e-03 5.174e-03 -2.286 -2.286 0.000
MgOH+ 1.527e-03 1.305e-03 -2.816 -2.884 -0.068
Na 2.877e+00
Na+ 2.877e+00 8.541e+00 0.459 0.932 0.473
S(6) 6.451e-01
SO4-2 6.451e-01 1.793e-03 -0.190 -2.746 -2.556
HSO4- 6.887e-09 5.331e-09 -8.162 -8.273 -0.111
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -1.78* -3.56 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.55* 1.91 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.34* -2.68 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.84* -11.72 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.19* 2.14 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.46* -13.62 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.39* -2.27 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.70* -14.12 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -1.98* -5.78 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite 0.00* -5.24 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.10* -4.68 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.67 -0.16 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.48* -2.12 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.22* -1.41 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.64* -14.70 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.20* -1.33 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.77* -6.44 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.91* -1.80 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.38* -5.36 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.62* -5.21 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.25* -2.46 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -56.70* -67.51 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.62* -13.37 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.68* -6.51 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.52* -5.69 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.67* -1.96 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.42* -13.65 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.02* -13.77 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.73* -14.92 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.35* -5.68 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.67* 0.23 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.63* -8.08 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.22* -18.61 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 17.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 0.00 -4.36 -4.36 4.129e-03 4.145e-03 1.542e-05
Bischofite -2.49 1.96 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.426e-04 3.344e-04 -8.172e-06
Carnallite -2.16 2.17 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.684e-07
Epsomite -0.34 -2.22 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.24 -5.25 1.325e-03 6.336e-04 -6.914e-04
Gypsum -0.10 -4.68 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.138e-01 2.197e-01 5.837e-03
Hexahydrite -0.43 -2.06 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.13 -1.26 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 0.000e+00 3.453e-04 3.453e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.593e-02 4.401e-04
C 8.012e-03 9.814e-05
Ca 3.072e-03 3.763e-05
Cl 5.989e+00 7.337e-02
K 3.485e-01 4.269e-03
Mg 2.263e+00 2.772e-02
Na 2.728e+00 3.342e-02
S 6.921e-01 8.478e-03
----------------------------Description of solution----------------------------
pH = 7.510 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 569471
Density (g/cm3) = 1.28258
Activity of water = 0.691
Ionic strength = 1.046e+01
Mass of water (kg) = 1.225e-02
Total alkalinity (eq/kg) = 1.644e-02
Total CO2 (mol/kg) = 8.012e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.22
Iterations = 10
Gamma iterations = 5
Osmotic coefficient = 1.70108
Density of water = 0.99706
Total H = 1.359853e+00
Total O = 7.141335e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 3.820e-06 2.245e-07 -5.418 -6.649 -1.231
H+ 1.934e-09 3.092e-08 -8.714 -7.510 1.204
H2O 5.551e+01 6.910e-01 1.744 -0.161 0.000
Br 3.593e-02
Br- 3.593e-02 4.499e-02 -1.445 -1.347 0.098
C(4) 8.012e-03
MgCO3 6.112e-03 6.112e-03 -2.214 -2.214 0.000
HCO3- 1.298e-03 1.106e-04 -2.887 -3.956 -1.069
CO3-2 5.937e-04 1.638e-07 -3.226 -6.786 -3.559
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.445e-06 1.077e-05 -5.612 -4.968 0.644
Ca 3.072e-03
Ca+2 3.066e-03 2.395e-02 -2.513 -1.621 0.893
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 5.989e+00
Cl- 5.989e+00 4.376e+00 0.777 0.641 -0.136
K 3.485e-01
K+ 3.485e-01 3.711e-01 -0.458 -0.431 0.027
Mg 2.263e+00
Mg+2 2.256e+00 4.403e+01 0.353 1.644 1.290
MgCO3 6.112e-03 6.112e-03 -2.214 -2.214 0.000
MgOH+ 1.719e-03 1.527e-03 -2.765 -2.816 -0.051
Na 2.728e+00
Na+ 2.728e+00 8.489e+00 0.436 0.929 0.493
S(6) 6.921e-01
SO4-2 6.921e-01 1.815e-03 -0.160 -2.741 -2.581
HSO4- 6.599e-09 5.347e-09 -8.181 -8.272 -0.091
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite 0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -1.83* -3.60 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.49* 1.96 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.28* -2.62 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.77* -11.65 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.16* 2.17 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.53* -13.55 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.34* -2.22 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.72* -14.14 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.04* -5.84 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite 0.00* -5.24 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.10* -4.68 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.67 -0.16 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.43* -2.06 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.18* -1.37 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.67* -14.73 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.13* -1.26 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.78* -6.45 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.85* -1.74 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.36* -5.34 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.69* -5.14 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.28* -2.49 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -56.88* -67.69 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.62* -13.37 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.71* -6.53 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.46* -5.62 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.62* -1.90 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.42* -13.66 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.73* -14.92 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.33* -5.66 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.69* 0.21 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.68* -8.12 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.23* -18.62 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 18.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -0.00 -4.36 -4.36 4.145e-03 4.073e-03 -7.178e-05
Bischofite -2.43 2.03 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.344e-04 3.248e-04 -9.685e-06
Carnallite -2.12 2.21 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.435e-07
Epsomite -0.29 -2.17 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.01 -5.25 -5.25 6.336e-04 0 -6.336e-04
Gypsum -0.11 -4.69 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.197e-01 2.254e-01 5.722e-03
Hexahydrite -0.37 -2.00 -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 3.453e-04 7.058e-04 3.605e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.883e-02 4.401e-04
C 9.464e-03 1.073e-04
Ca 2.800e-03 3.174e-05
Cl 5.968e+00 6.764e-02
K 3.130e-01 3.548e-03
Mg 2.414e+00 2.736e-02
Na 2.555e+00 2.896e-02
S 7.388e-01 8.375e-03
----------------------------Description of solution----------------------------
pH = 7.511 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 577832
Density (g/cm3) = 1.28879
Activity of water = 0.686
Ionic strength = 1.073e+01
Mass of water (kg) = 1.134e-02
Total alkalinity (eq/kg) = 1.948e-02
Total CO2 (mol/kg) = 9.464e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.31
Iterations = 10
Gamma iterations = 5
Osmotic coefficient = 1.73994
Density of water = 0.99706
Total H = 1.258411e+00
Total O = 6.630289e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 4.279e-06 2.233e-07 -5.369 -6.651 -1.282
H+ 1.807e-09 3.085e-08 -8.743 -7.511 1.232
H2O 5.551e+01 6.858e-01 1.744 -0.164 0.000
Br 3.883e-02
Br- 3.883e-02 4.985e-02 -1.411 -1.302 0.108
C(4) 9.464e-03
MgCO3 7.311e-03 7.311e-03 -2.136 -2.136 0.000
HCO3- 1.402e-03 1.100e-04 -2.853 -3.958 -1.105
CO3-2 7.429e-04 1.633e-07 -3.129 -6.787 -3.658
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.384e-06 1.077e-05 -5.623 -4.968 0.655
Ca 2.800e-03
Ca+2 2.794e-03 2.403e-02 -2.554 -1.619 0.935
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 5.968e+00
Cl- 5.968e+00 4.412e+00 0.776 0.645 -0.131
K 3.130e-01
K+ 3.130e-01 3.424e-01 -0.504 -0.465 0.039
Mg 2.414e+00
Mg+2 2.405e+00 5.284e+01 0.381 1.723 1.342
MgCO3 7.311e-03 7.311e-03 -2.136 -2.136 0.000
MgOH+ 1.953e-03 1.823e-03 -2.709 -2.739 -0.030
Na 2.555e+00
Na+ 2.555e+00 8.420e+00 0.407 0.925 0.518
S(6) 7.388e-01
SO4-2 7.388e-01 1.809e-03 -0.131 -2.743 -2.611
HSO4- 6.226e-09 5.318e-09 -8.206 -8.274 -0.069
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -1.90* -3.67 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.43* 2.03 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.22* -2.57 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.70* -11.58 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -5.95* -6.72 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.12* 2.21 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.61* -13.47 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.29* -2.17 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.74* -14.16 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.15* -5.96 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.01* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.11* -4.69 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.67 -0.16 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.37* -2.00 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.14* -1.33 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.71* -14.76 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.06* -1.18 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.80* -6.47 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.79* -1.67 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.37* -5.35 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.77* -5.06 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.32* -2.53 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -57.18* -67.99 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.63* -13.37 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.75* -6.57 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.39* -5.56 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.55* -1.84 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.44* -13.67 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.73* -14.92 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.35* -5.68 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.72* 0.18 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.75* -8.20 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.25* -18.64 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 19.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -4.36 -4.36 4.073e-03 3.754e-03 -3.188e-04
Bischofite -2.37 2.09 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.248e-04 3.193e-04 -5.407e-06
Carnallite -2.07 2.26 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.774e-07
Epsomite -0.26 -2.14 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.04 -5.28 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.11 -4.69 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.254e-01 2.284e-01 2.954e-03
Hexahydrite -0.34 -1.97 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.02 -1.14 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 7.058e-04 8.694e-04 1.636e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.079e-02 4.401e-04
C 1.040e-02 1.122e-04
Ca 2.670e-03 2.880e-05
Cl 5.996e+00 6.469e-02
K 2.986e-01 3.221e-03
Mg 2.521e+00 2.720e-02
Na 2.411e+00 2.601e-02
S 7.451e-01 8.039e-03
----------------------------Description of solution----------------------------
pH = 7.503 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 584330
Density (g/cm3) = 1.29261
Activity of water = 0.681
Ionic strength = 1.089e+01
Mass of water (kg) = 1.079e-02
Total alkalinity (eq/kg) = 2.147e-02
Total CO2 (mol/kg) = 1.040e-02
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.36
Iterations = 9
Gamma iterations = 5
Osmotic coefficient = 1.77173
Density of water = 0.99706
Total H = 1.197756e+00
Total O = 6.313750e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 4.559e-06 2.177e-07 -5.341 -6.662 -1.321
H+ 1.743e-09 3.144e-08 -8.759 -7.503 1.256
H2O 5.551e+01 6.814e-01 1.744 -0.167 0.000
Br 4.079e-02
Br- 4.079e-02 5.321e-02 -1.389 -1.274 0.115
C(4) 1.040e-02
MgCO3 8.103e-03 8.103e-03 -2.091 -2.091 0.000
HCO3- 1.448e-03 1.073e-04 -2.839 -3.969 -1.130
CO3-2 8.420e-04 1.562e-07 -3.075 -6.806 -3.732
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.361e-06 1.077e-05 -5.627 -4.968 0.659
Ca 2.670e-03
Ca+2 2.664e-03 2.512e-02 -2.574 -1.600 0.974
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 5.996e+00
Cl- 5.996e+00 4.464e+00 0.778 0.650 -0.128
K 2.986e-01
K+ 2.986e-01 3.346e-01 -0.525 -0.475 0.050
Mg 2.521e+00
Mg+2 2.511e+00 6.120e+01 0.400 1.787 1.387
MgCO3 8.103e-03 8.103e-03 -2.091 -2.091 0.000
MgOH+ 2.114e-03 2.059e-03 -2.675 -2.686 -0.012
Na 2.411e+00
Na+ 2.411e+00 8.324e+00 0.382 0.920 0.538
S(6) 7.451e-01
SO4-2 7.451e-01 1.731e-03 -0.128 -2.762 -2.634
HSO4- 5.833e-09 5.185e-09 -8.234 -8.285 -0.051
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -1.94* -3.71 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.37* 2.09 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.22* -2.56 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.66* -11.54 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -6.04* -6.81 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.07* 2.26 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.66* -13.43 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.26* -2.14 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.78* -14.20 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.23* -6.03 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.04* -5.28 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.11* -4.69 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.68 -0.17 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.34* -1.97 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.11* -1.30 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.73* -14.78 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -1.02* -1.14 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.86* -6.54 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.75* -1.64 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.37* -5.35 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.81* -5.02 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.37* -2.59 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -57.34* -68.15 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.65* -13.39 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.81* -6.63 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.35* -5.52 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.52* -1.81 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.47* -13.70 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.73* -14.92 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.36* -5.69 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.73* 0.17 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.79* -8.24 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.30* -18.69 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 20.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -4.36 -4.36 3.754e-03 3.443e-03 -3.115e-04
Bischofite -2.30 2.15 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.193e-04 3.125e-04 -6.894e-06
Carnallite -2.01 2.32 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.439e-07
Epsomite -0.23 -2.11 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.07 -5.32 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.12 -4.70 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.284e-01 2.313e-01 2.912e-03
Hexahydrite -0.31 -1.94 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.97 -1.09 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 8.694e-04 1.030e-03 1.607e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.297e-02 4.401e-04
C 1.158e-02 1.186e-04
Ca 2.525e-03 2.586e-05
Cl 6.031e+00 6.178e-02
K 2.831e-01 2.900e-03
Mg 2.640e+00 2.704e-02
Na 2.255e+00 2.310e-02
S 7.525e-01 7.708e-03
----------------------------Description of solution----------------------------
pH = 7.493 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 592150
Density (g/cm3) = 1.29710
Activity of water = 0.676
Ionic strength = 1.108e+01
Mass of water (kg) = 1.024e-02
Total alkalinity (eq/kg) = 2.396e-02
Total CO2 (mol/kg) = 1.158e-02
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.43
Iterations = 9
Gamma iterations = 5
Osmotic coefficient = 1.80804
Density of water = 0.99706
Total H = 1.137114e+00
Total O = 5.997483e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 4.887e-06 2.116e-07 -5.311 -6.674 -1.364
H+ 1.671e-09 3.211e-08 -8.777 -7.493 1.284
H2O 5.551e+01 6.763e-01 1.744 -0.170 0.000
Br 4.297e-02
Br- 4.297e-02 5.703e-02 -1.367 -1.244 0.123
C(4) 1.158e-02
MgCO3 9.097e-03 9.097e-03 -2.041 -2.041 0.000
HCO3- 1.504e-03 1.043e-04 -2.823 -3.982 -1.159
CO3-2 9.663e-04 1.487e-07 -3.015 -6.828 -3.813
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.335e-06 1.077e-05 -5.632 -4.968 0.664
Ca 2.525e-03
Ca+2 2.519e-03 2.639e-02 -2.599 -1.578 1.020
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 6.031e+00
Cl- 6.031e+00 4.525e+00 0.780 0.656 -0.125
K 2.831e-01
K+ 2.831e-01 3.262e-01 -0.548 -0.486 0.062
Mg 2.640e+00
Mg+2 2.629e+00 7.221e+01 0.420 1.859 1.439
MgCO3 9.097e-03 9.097e-03 -2.041 -2.041 0.000
MgOH+ 2.311e-03 2.361e-03 -2.636 -2.627 0.009
Na 2.255e+00
Na+ 2.255e+00 8.210e+00 0.353 0.914 0.561
S(6) 7.525e-01
SO4-2 7.525e-01 1.647e-03 -0.123 -2.783 -2.660
HSO4- 5.427e-09 5.039e-09 -8.265 -8.298 -0.032
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -1.98* -3.76 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.30* 2.15 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.21* -2.56 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.61* -11.49 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -6.14* -6.91 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -2.01* 2.32 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.71* -13.38 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.23* -2.11 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.83* -14.25 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.31* -6.11 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.07* -5.32 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.12* -4.70 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.68 -0.17 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.31* -1.94 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.07* -1.27 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.75* -14.81 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -0.97* -1.09 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -0.94* -6.61 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.72* -1.60 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.38* -5.36 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.86* -4.97 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.44* -2.65 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -57.53* -68.33 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.66* -13.41 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.87* -6.70 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.31* -5.48 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.49* -1.77 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.51* -13.75 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite 0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.74* -14.93 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.37* -5.70 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.73* 0.17 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.84* -8.29 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.36* -18.75 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 21.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -4.36 -4.36 3.443e-03 3.140e-03 -3.030e-04
Bischofite -2.23 2.22 4.46 0.000e+00 0 0.000e+00
Calcite -0.00 -8.41 -8.41 3.125e-04 3.035e-04 -8.944e-06
Carnallite -1.94 2.39 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.354e-07
Epsomite -0.20 -2.08 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.11 -5.35 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.13 -4.71 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.313e-01 2.341e-01 2.858e-03
Hexahydrite -0.28 -1.91 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.92 -1.04 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 1.030e-03 1.188e-03 1.575e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.539e-02 4.401e-04
C 1.308e-02 1.269e-04
Ca 2.363e-03 2.291e-05
Cl 6.076e+00 5.892e-02
K 2.666e-01 2.585e-03
Mg 2.772e+00 2.688e-02
Na 2.087e+00 2.024e-02
S 7.612e-01 7.381e-03
----------------------------Description of solution----------------------------
pH = 7.483 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 601683
Density (g/cm3) = 1.30242
Activity of water = 0.670
Ionic strength = 1.129e+01
Mass of water (kg) = 9.697e-03
Total alkalinity (eq/kg) = 2.715e-02
Total CO2 (mol/kg) = 1.308e-02
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.49
Iterations = 9
Gamma iterations = 5
Osmotic coefficient = 1.84989
Density of water = 0.99706
Total H = 1.076484e+00
Total O = 5.681518e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 5.276e-06 2.048e-07 -5.278 -6.689 -1.411
H+ 1.588e-09 3.287e-08 -8.799 -7.483 1.316
H2O 5.551e+01 6.701e-01 1.744 -0.174 0.000
Br 4.539e-02
Br- 4.539e-02 6.144e-02 -1.343 -1.212 0.131
C(4) 1.308e-02
MgCO3 1.038e-02 1.038e-02 -1.984 -1.984 0.000
HCO3- 1.573e-03 1.009e-04 -2.803 -3.996 -1.193
CO3-2 1.125e-03 1.406e-07 -2.949 -6.852 -3.903
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.303e-06 1.077e-05 -5.638 -4.968 0.670
Ca 2.363e-03
Ca+2 2.357e-03 2.792e-02 -2.628 -1.554 1.074
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 6.076e+00
Cl- 6.076e+00 4.600e+00 0.784 0.663 -0.121
K 2.666e-01
K+ 2.666e-01 3.170e-01 -0.574 -0.499 0.075
Mg 2.772e+00
Mg+2 2.759e+00 8.713e+01 0.441 1.940 1.499
MgCO3 1.038e-02 1.038e-02 -1.984 -1.984 0.000
MgOH+ 2.557e-03 2.757e-03 -2.592 -2.559 0.033
Na 2.087e+00
Na+ 2.087e+00 8.077e+00 0.320 0.907 0.588
S(6) 7.612e-01
SO4-2 7.612e-01 1.557e-03 -0.118 -2.808 -2.689
HSO4- 5.010e-09 4.877e-09 -8.300 -8.312 -0.012
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -2.03* -3.81 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.23* 2.22 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.21* -2.56 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.56* -11.44 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -6.25* -7.02 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -1.94* 2.39 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.76* -13.32 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.20* -2.08 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.89* -14.31 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.40* -6.20 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.11* -5.35 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.13* -4.71 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.68 -0.17 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.28* -1.91 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -1.03* -1.23 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.78* -14.83 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -0.92* -1.04 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -1.02* -6.70 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.68* -1.56 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.39* -5.37 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.92* -4.91 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.52* -2.73 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -57.74* -68.54 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.69* -13.43 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -5.95* -6.78 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.27* -5.43 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.45* -1.74 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.56* -13.79 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.74* -14.93 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.39* -5.72 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.74* 0.16 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.89* -8.34 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.43* -18.81 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 22.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -4.36 -4.36 3.140e-03 2.847e-03 -2.927e-04
Bischofite -2.15 2.30 4.46 0.000e+00 0 0.000e+00
Calcite 0.00 -8.41 -8.41 3.035e-04 2.916e-04 -1.186e-05
Carnallite -1.87 2.46 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 7.647e-07
Epsomite -0.17 -2.05 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.15 -5.40 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.14 -4.72 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.341e-01 2.369e-01 2.791e-03
Hexahydrite -0.24 -1.87 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.86 -0.98 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 1.188e-03 1.341e-03 1.538e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.810e-02 4.401e-04
C 1.508e-02 1.380e-04
Ca 2.182e-03 1.997e-05
Cl 6.134e+00 5.613e-02
K 2.489e-01 2.277e-03
Mg 2.921e+00 2.673e-02
Na 1.907e+00 1.745e-02
S 7.714e-01 7.059e-03
----------------------------Description of solution----------------------------
pH = 7.472 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 613478
Density (g/cm3) = 1.30881
Activity of water = 0.663
Ionic strength = 1.153e+01
Mass of water (kg) = 9.151e-03
Total alkalinity (eq/kg) = 3.136e-02
Total CO2 (mol/kg) = 1.508e-02
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.56
Iterations = 9
Gamma iterations = 5
Osmotic coefficient = 1.89854
Density of water = 0.99706
Total H = 1.015869e+00
Total O = 5.365890e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 5.741e-06 1.972e-07 -5.241 -6.705 -1.464
H+ 1.493e-09 3.375e-08 -8.826 -7.472 1.354
H2O 5.551e+01 6.626e-01 1.744 -0.179 0.000
Br 4.810e-02
Br- 4.810e-02 6.656e-02 -1.318 -1.177 0.141
C(4) 1.508e-02
MgCO3 1.208e-02 1.208e-02 -1.918 -1.918 0.000
HCO3- 1.661e-03 9.716e-05 -2.780 -4.013 -1.233
CO3-2 1.331e-03 1.318e-07 -2.876 -6.880 -4.004
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.264e-06 1.077e-05 -5.645 -4.968 0.677
Ca 2.182e-03
Ca+2 2.177e-03 2.978e-02 -2.662 -1.526 1.136
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 6.134e+00
Cl- 6.134e+00 4.692e+00 0.788 0.671 -0.116
K 2.489e-01
K+ 2.489e-01 3.069e-01 -0.604 -0.513 0.091
Mg 2.921e+00
Mg+2 2.906e+00 1.081e+02 0.463 2.034 1.571
MgCO3 1.208e-02 1.208e-02 -1.918 -1.918 0.000
MgOH+ 2.870e-03 3.295e-03 -2.542 -2.482 0.060
Na 1.907e+00
Na+ 1.907e+00 7.918e+00 0.280 0.899 0.618
S(6) 7.714e-01
SO4-2 7.714e-01 1.460e-03 -0.113 -2.836 -2.723
HSO4- 4.580e-09 4.696e-09 -8.339 -8.328 0.011
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite 0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -2.09* -3.86 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.15* 2.30 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.21* -2.55 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.50* -11.38 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -6.39* -7.16 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -1.87* 2.46 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.83* -13.25 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.17* -2.05 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -4.96* -14.38 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.51* -6.31 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.15* -5.40 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.14* -4.72 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.69 -0.18 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.24* -1.87 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -0.99* -1.18 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.81* -14.86 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -0.86* -0.98 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -1.12* -6.80 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.63* -1.52 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.40* -5.38 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 2.99* -4.85 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.61* -2.83 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -57.98* -68.78 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.71* -13.45 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -6.05* -6.87 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.22* -5.38 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.41* -1.70 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.61* -13.85 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite 0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.75* -14.94 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.41* -5.74 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.74* 0.16 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -0.95* -8.40 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.51* -18.89 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 23.
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 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 -4.36 -4.36 2.847e-03 2.567e-03 -2.799e-04
Bischofite -2.06 2.40 4.46 0.000e+00 0 0.000e+00
Calcite -0.00 -8.41 -8.41 2.916e-04 2.755e-04 -1.616e-05
Carnallite -1.78 2.55 4.33 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 9.532e-07
Epsomite -0.14 -2.02 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.21 -5.45 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.15 -4.73 -4.58 0.000e+00 0 0.000e+00
Halite -0.00 1.57 1.57 2.369e-01 2.396e-01 2.705e-03
Hexahydrite -0.20 -1.83 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.79 -0.91 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 1.341e-03 1.491e-03 1.495e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 5.115e-02 4.401e-04
C 1.780e-02 1.532e-04
Ca 1.982e-03 1.705e-05
Cl 6.209e+00 5.342e-02
K 2.299e-01 1.978e-03
Mg 3.089e+00 2.658e-02
Na 1.713e+00 1.474e-02
S 7.834e-01 6.741e-03
----------------------------Description of solution----------------------------
pH = 7.459 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 628318
Density (g/cm3) = 1.31656
Activity of water = 0.653
Ionic strength = 1.182e+01
Mass of water (kg) = 8.605e-03
Total alkalinity (eq/kg) = 3.711e-02
Total CO2 (mol/kg) = 1.780e-02
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.248e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.64
Iterations = 9
Gamma iterations = 5
Osmotic coefficient = 1.95568
Density of water = 0.99706
Total H = 9.552708e-01
Total O = 5.050645e-01
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 6.304e-06 1.887e-07 -5.200 -6.724 -1.524
H+ 1.385e-09 3.479e-08 -8.858 -7.459 1.400
H2O 5.551e+01 6.534e-01 1.744 -0.185 0.000
Br 5.115e-02
Br- 5.115e-02 7.258e-02 -1.291 -1.139 0.152
C(4) 1.780e-02
MgCO3 1.441e-02 1.441e-02 -1.841 -1.841 0.000
HCO3- 1.775e-03 9.296e-05 -2.751 -4.032 -1.281
CO3-2 1.605e-03 1.223e-07 -2.795 -6.912 -4.118
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
CO2 2.216e-06 1.077e-05 -5.654 -4.968 0.687
Ca 1.982e-03
Ca+2 1.976e-03 3.208e-02 -2.704 -1.494 1.210
CaCO3 5.560e-06 5.560e-06 -5.255 -5.255 0.000
Cl 6.209e+00
Cl- 6.209e+00 4.807e+00 0.793 0.682 -0.111
K 2.299e-01
K+ 2.299e-01 2.957e-01 -0.638 -0.529 0.109
Mg 3.089e+00
Mg+2 3.071e+00 1.390e+02 0.487 2.143 1.656
MgCO3 1.441e-02 1.441e-02 -1.841 -1.841 0.000
MgOH+ 3.282e-03 4.053e-03 -2.484 -2.392 0.092
Na 1.713e+00
Na+ 1.713e+00 7.729e+00 0.234 0.888 0.654
S(6) 7.834e-01
SO4-2 7.834e-01 1.355e-03 -0.106 -2.868 -2.762
HSO4- 4.140e-09 4.493e-09 -8.383 -8.347 0.035
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol
Arcanite -2.15* -3.93 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.06* 2.40 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.21* -2.56 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -0.43* -11.31 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -6.55* -7.32 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol
Carnallite -1.78* 2.55 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 3.91* -13.18 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Epsomite -0.14* -2.02 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Gaylussite -5.05* -14.47 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol
Glaserite -2.63* -6.44 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
Glauberite -0.21* -5.45 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol
Gypsum -0.15* -4.73 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2O(g) -1.69 -0.18 1.51 H2O
Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.20* -1.83 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -0.93* -1.13 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -4.84* -14.90 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -0.79* -0.91 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Labile_S -1.24* -6.91 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol
Leonhardite -0.58* -1.46 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -1.41* -5.39 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite 3.06* -4.77 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.73* -2.94 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -58.25* -69.06 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -2.74* -13.48 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -6.16* -6.98 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -0.16* -5.32 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.36* -1.65 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Pirssonite -4.68* -13.91 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol
Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol
Portlandite -9.75* -14.94 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol
Schoenite -1.43* -5.76 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.75* 0.15 0.90 KCl Delta_V 26.85 cm3/mol
Syngenite -1.02* -8.47 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol
Trona -7.60* -18.99 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
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End of run.
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