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iphreeqc/ex2.out
David L Parkhurst a68adf2525 Latest examples 
header file for Linux PHRQ_io.cpp


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Input file: ../examples/ex2
Output file: ex2.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 2.--Temperature dependence of solubility
of gypsum and anhydrite
SOLUTION 1 Pure water
pH 7.0
temp 25.0
EQUILIBRIUM_PHASES 1
Gypsum 0.0 1.0
Anhydrite 0.0 1.0
REACTION_TEMPERATURE 1
25.0 75.0 in 51 steps
SELECTED_OUTPUT
file ex2.sel
temperature
si anhydrite gypsum
USER_GRAPH 1 Example 2
-headings Temperature Gypsum Anhydrite
-chart_title "Gypsum-Anhydrite Stability"
-axis_scale x_axis 25 75 5 0
-axis_scale y_axis auto 0.05 0.1
-axis_titles "TEMPERATURE, IN DEGREES CELSIUS" "SATURATION INDEX"
-initial_solutions false
-start
10 graph_x TC
20 graph_y SI("Gypsum") SI("Anhydrite")
-end
END
-----
TITLE
-----
Example 2.--Temperature dependence of solubility
of gypsum and anhydrite
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Pure water
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Activity of water = 1.000
Ionic strength = 1.002e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.208e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.36 -4.58 -4.22 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.508e-02 1.455e-02
S 1.508e-02 1.455e-02
----------------------------Description of solution----------------------------
pH = 7.067 Charge balance
pe = 11.138 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 2161
Density (g/cm3) = 0.99908
Activity of water = 1.000
Ionic strength = 4.183e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 43
Total H = 1.070706e+02
Total O = 5.359351e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.419e-07 1.168e-07 -6.848 -6.933 -0.084 -3.85
H+ 9.962e-08 8.577e-08 -7.002 -7.067 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Ca 1.508e-02
Ca+2 1.046e-02 5.176e-03 -1.981 -2.286 -0.305 -17.77
CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50
CaOH+ 1.204e-08 1.001e-08 -7.919 -7.999 -0.080 (0)
CaHSO4+ 3.168e-09 2.634e-09 -8.499 -8.579 -0.080 (0)
H(0) 5.473e-40
H2 2.737e-40 2.763e-40 -39.563 -39.559 0.004 28.61
O(0) 1.081e-13
O2 5.403e-14 5.455e-14 -13.267 -13.263 0.004 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -121.260 -121.345 -0.084 20.76
H2S 0.000e+00 0.000e+00 -121.474 -121.470 0.004 37.16
S-2 0.000e+00 0.000e+00 -126.884 -127.196 -0.312 (0)
S(6) 1.508e-02
SO4-2 1.046e-02 5.075e-03 -1.981 -2.295 -0.314 15.55
CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50
HSO4- 5.090e-08 4.232e-08 -7.293 -7.373 -0.080 35.33
CaHSO4+ 3.168e-09 2.634e-09 -8.499 -8.579 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.36 -4.58 -4.22 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -36.46 -39.56 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -120.42 -128.41 -7.99 H2S
O2(g) -10.37 -13.26 -2.89 O2
Sulfur -89.94 -85.06 4.88 S
Reaction step 2.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.35 -4.58 -4.24 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.513e-02 1.459e-02
S 1.513e-02 1.459e-02
----------------------------Description of solution----------------------------
pH = 7.053 Charge balance
pe = -1.326 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 26 oC) = 2212
Density (g/cm3) = 0.99882
Activity of water = 1.000
Ionic strength = 4.188e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 26.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070708e+02
Total O = 5.359376e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.485e-07 1.222e-07 -6.828 -6.913 -0.085 -3.81
H+ 1.029e-07 8.853e-08 -6.988 -7.053 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Ca 1.513e-02
Ca+2 1.047e-02 5.174e-03 -1.980 -2.286 -0.306 -17.70
CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54
CaOH+ 1.167e-08 9.696e-09 -7.933 -8.013 -0.080 (0)
CaHSO4+ 3.341e-09 2.777e-09 -8.476 -8.556 -0.080 (0)
H(0) 4.889e-15
H2 2.445e-15 2.468e-15 -14.612 -14.608 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.848 -62.843 0.004 30.48
S(-2) 4.311e-22
HS- 2.674e-22 2.200e-22 -21.573 -21.657 -0.085 20.81
H2S 1.638e-22 1.653e-22 -21.786 -21.782 0.004 37.17
S-2 6.608e-28 3.214e-28 -27.180 -27.493 -0.313 (0)
S(6) 1.513e-02
SO4-2 1.047e-02 5.073e-03 -1.980 -2.295 -0.315 15.65
CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54
HSO4- 5.371e-08 4.463e-08 -7.270 -7.350 -0.080 35.39
CaHSO4+ 3.341e-09 2.777e-09 -8.476 -8.556 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(299 K, 1 atm)
Anhydrite -0.35 -4.58 -4.24 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.50 -14.61 -3.10 H2
H2O(g) -1.48 -0.00 1.48 H2O
H2S(g) -20.72 -28.71 -7.99 H2S
O2(g) -59.94 -62.84 -2.90 O2
Sulfur -15.19 -10.33 4.86 S
Reaction step 3.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.33 -4.58 -4.25 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.517e-02 1.463e-02
S 1.517e-02 1.463e-02
----------------------------Description of solution----------------------------
pH = 7.039 Charge balance
pe = -1.313 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 27 oC) = 2262
Density (g/cm3) = 0.99855
Activity of water = 1.000
Ionic strength = 4.191e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 27.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070709e+02
Total O = 5.359398e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.553e-07 1.277e-07 -6.809 -6.894 -0.085 -3.76
H+ 1.062e-07 9.136e-08 -6.974 -7.039 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08
Ca 1.517e-02
Ca+2 1.048e-02 5.172e-03 -1.980 -2.286 -0.307 -17.64
CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57
CaOH+ 1.130e-08 9.391e-09 -7.947 -8.027 -0.081 (0)
CaHSO4+ 3.523e-09 2.926e-09 -8.453 -8.534 -0.081 (0)
H(0) 4.846e-15
H2 2.423e-15 2.446e-15 -14.616 -14.611 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.520 -62.516 0.004 30.55
S(-2) 3.190e-22
HS- 1.977e-22 1.626e-22 -21.704 -21.789 -0.085 20.85
H2S 1.213e-22 1.225e-22 -21.916 -21.912 0.004 37.17
S-2 5.072e-28 2.464e-28 -27.295 -27.608 -0.314 (0)
S(6) 1.517e-02
SO4-2 1.048e-02 5.070e-03 -1.980 -2.295 -0.315 15.75
CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57
HSO4- 5.665e-08 4.706e-08 -7.247 -7.327 -0.081 35.46
CaHSO4+ 3.523e-09 2.926e-09 -8.453 -8.534 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(300 K, 1 atm)
Anhydrite -0.33 -4.58 -4.25 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.51 -14.61 -3.11 H2
H2O(g) -1.45 -0.00 1.45 H2O
H2S(g) -20.84 -28.83 -7.99 H2S
O2(g) -59.61 -62.52 -2.91 O2
Sulfur -15.29 -10.46 4.84 S
Reaction step 4.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.32 -4.58 -4.26 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.520e-02 1.466e-02
S 1.520e-02 1.466e-02
----------------------------Description of solution----------------------------
pH = 7.026 Charge balance
pe = -1.304 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 28 oC) = 2313
Density (g/cm3) = 0.99828
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 28.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070711e+02
Total O = 5.359419e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.623e-07 1.335e-07 -6.790 -6.875 -0.085 -3.72
H+ 1.096e-07 9.425e-08 -6.960 -7.026 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08
Ca 1.520e-02
Ca+2 1.049e-02 5.168e-03 -1.979 -2.287 -0.307 -17.58
CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61
CaOH+ 1.095e-08 9.097e-09 -7.960 -8.041 -0.081 (0)
CaHSO4+ 3.713e-09 3.083e-09 -8.430 -8.511 -0.081 (0)
H(0) 4.895e-15
H2 2.448e-15 2.471e-15 -14.611 -14.607 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.212 -62.208 0.004 30.63
S(-2) 2.553e-22
HS- 1.581e-22 1.300e-22 -21.801 -21.886 -0.085 20.89
H2S 9.720e-23 9.815e-23 -22.012 -22.008 0.004 37.18
S-2 4.208e-28 2.041e-28 -27.376 -27.690 -0.314 (0)
S(6) 1.520e-02
SO4-2 1.049e-02 5.067e-03 -1.979 -2.295 -0.316 15.84
CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61
HSO4- 5.975e-08 4.961e-08 -7.224 -7.304 -0.081 35.52
CaHSO4+ 3.713e-09 3.083e-09 -8.430 -8.511 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(301 K, 1 atm)
Anhydrite -0.32 -4.58 -4.26 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.50 -14.61 -3.11 H2
H2O(g) -1.43 -0.00 1.43 H2O
H2S(g) -20.93 -28.91 -7.99 H2S
O2(g) -59.29 -62.21 -2.91 O2
Sulfur -15.38 -10.56 4.81 S
Reaction step 5.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.31 -4.58 -4.27 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.524e-02 1.469e-02
S 1.524e-02 1.469e-02
----------------------------Description of solution----------------------------
pH = 7.012 Charge balance
pe = -1.290 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 29 oC) = 2364
Density (g/cm3) = 0.99799
Activity of water = 1.000
Ionic strength = 4.197e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 29.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.070712e+02
Total O = 5.359438e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.696e-07 1.394e-07 -6.771 -6.856 -0.085 -3.68
H+ 1.130e-07 9.722e-08 -6.947 -7.012 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09
Ca 1.524e-02
Ca+2 1.049e-02 5.164e-03 -1.979 -2.287 -0.308 -17.53
CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64
CaOH+ 1.062e-08 8.813e-09 -7.974 -8.055 -0.081 (0)
CaHSO4+ 3.911e-09 3.247e-09 -8.408 -8.489 -0.081 (0)
H(0) 4.851e-15
H2 2.425e-15 2.449e-15 -14.615 -14.611 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.889 -61.885 0.004 30.70
S(-2) 1.893e-22
HS- 1.171e-22 9.627e-23 -21.931 -22.017 -0.085 20.93
H2S 7.220e-23 7.290e-23 -22.141 -22.137 0.004 37.18
S-2 3.235e-28 1.567e-28 -27.490 -27.805 -0.315 (0)
S(6) 1.524e-02
SO4-2 1.049e-02 5.063e-03 -1.979 -2.296 -0.316 15.93
CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64
HSO4- 6.299e-08 5.229e-08 -7.201 -7.282 -0.081 35.58
CaHSO4+ 3.911e-09 3.247e-09 -8.408 -8.489 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(302 K, 1 atm)
Anhydrite -0.31 -4.58 -4.27 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.50 -14.61 -3.11 H2
H2O(g) -1.40 -0.00 1.40 H2O
H2S(g) -21.05 -29.03 -7.98 H2S
O2(g) -58.96 -61.88 -2.92 O2
Sulfur -15.48 -10.69 4.79 S
Reaction step 6.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.30 -4.58 -4.29 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.527e-02 1.472e-02
S 1.527e-02 1.472e-02
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = -1.277 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 30 oC) = 2415
Density (g/cm3) = 0.99769
Activity of water = 1.000
Ionic strength = 4.198e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 30.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070713e+02
Total O = 5.359456e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.770e-07 1.455e-07 -6.752 -6.837 -0.085 -3.65
H+ 1.166e-07 1.002e-07 -6.933 -6.999 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09
Ca 1.527e-02
Ca+2 1.050e-02 5.160e-03 -1.979 -2.287 -0.308 -17.47
CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68
CaOH+ 1.029e-08 8.539e-09 -7.988 -8.069 -0.081 (0)
CaHSO4+ 4.119e-09 3.418e-09 -8.385 -8.466 -0.081 (0)
H(0) 4.803e-15
H2 2.401e-15 2.425e-15 -14.620 -14.615 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.567 -61.563 0.004 30.77
S(-2) 1.402e-22
HS- 8.666e-23 7.121e-23 -22.062 -22.147 -0.085 20.97
H2S 5.358e-23 5.410e-23 -22.271 -22.267 0.004 37.18
S-2 2.484e-28 1.202e-28 -27.605 -27.920 -0.315 (0)
S(6) 1.527e-02
SO4-2 1.050e-02 5.059e-03 -1.979 -2.296 -0.317 16.01
CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68
HSO4- 6.640e-08 5.510e-08 -7.178 -7.259 -0.081 35.63
CaHSO4+ 4.119e-09 3.418e-09 -8.385 -8.466 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(303 K, 1 atm)
Anhydrite -0.30 -4.58 -4.29 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.50 -14.62 -3.11 H2
H2O(g) -1.38 -0.00 1.38 H2O
H2S(g) -21.17 -29.15 -7.98 H2S
O2(g) -58.64 -61.56 -2.93 O2
Sulfur -15.59 -10.82 4.77 S
Reaction step 7.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.986 Charge balance
pe = -1.271 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 31 oC) = 2466
Density (g/cm3) = 0.99739
Activity of water = 1.000
Ionic strength = 4.199e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 31.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070714e+02
Total O = 5.359471e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.848e-07 1.518e-07 -6.733 -6.819 -0.085 -3.62
H+ 1.202e-07 1.033e-07 -6.920 -6.986 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10
Ca 1.529e-02
Ca+2 1.050e-02 5.154e-03 -1.979 -2.288 -0.309 -17.42
CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71
CaOH+ 9.975e-09 8.275e-09 -8.001 -8.082 -0.081 (0)
CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0)
H(0) 4.910e-15
H2 2.455e-15 2.479e-15 -14.610 -14.606 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.275 -61.271 0.004 30.84
S(-2) 1.182e-22
HS- 7.296e-23 5.993e-23 -22.137 -22.222 -0.085 21.00
H2S 4.525e-23 4.569e-23 -22.344 -22.340 0.004 37.19
S-2 2.169e-28 1.048e-28 -27.664 -27.980 -0.316 (0)
S(6) 1.529e-02
SO4-2 1.050e-02 5.053e-03 -1.979 -2.296 -0.318 16.08
CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71
HSO4- 6.998e-08 5.805e-08 -7.155 -7.236 -0.081 35.69
CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(304 K, 1 atm)
Anhydrite -0.28 -4.58 -4.30 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.49 -14.61 -3.11 H2
H2O(g) -1.35 -0.00 1.35 H2O
H2S(g) -21.23 -29.21 -7.98 H2S
O2(g) -58.34 -61.27 -2.93 O2
Sulfur -15.65 -10.91 4.74 S
Reaction step 8.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.27 -4.59 -4.31 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.532e-02 1.477e-02
S 1.532e-02 1.477e-02
----------------------------Description of solution----------------------------
pH = 6.973 Charge balance
pe = -1.255 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 32 oC) = 2517
Density (g/cm3) = 0.99707
Activity of water = 1.000
Ionic strength = 4.200e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 32.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070715e+02
Total O = 5.359485e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.928e-07 1.583e-07 -6.715 -6.801 -0.086 -3.59
H+ 1.239e-07 1.065e-07 -6.907 -6.973 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11
Ca 1.532e-02
Ca+2 1.050e-02 5.148e-03 -1.979 -2.288 -0.309 -17.37
CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74
CaOH+ 9.671e-09 8.020e-09 -8.015 -8.096 -0.081 (0)
CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0)
H(0) 4.810e-15
H2 2.405e-15 2.428e-15 -14.619 -14.615 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.948 -60.944 0.004 30.91
S(-2) 8.415e-23
HS- 5.188e-23 4.260e-23 -22.285 -22.371 -0.086 21.03
H2S 3.228e-23 3.259e-23 -22.491 -22.487 0.004 37.19
S-2 1.599e-28 7.719e-29 -27.796 -28.112 -0.316 (0)
S(6) 1.532e-02
SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 16.15
CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74
HSO4- 7.373e-08 6.114e-08 -7.132 -7.214 -0.081 35.74
CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(305 K, 1 atm)
Anhydrite -0.27 -4.59 -4.31 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.50 -14.61 -3.12 H2
H2O(g) -1.33 -0.00 1.33 H2O
H2S(g) -21.37 -29.34 -7.98 H2S
O2(g) -58.00 -60.94 -2.94 O2
Sulfur -15.77 -11.05 4.72 S
Reaction step 9.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.26 -4.59 -4.33 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.534e-02 1.479e-02
S 1.534e-02 1.479e-02
----------------------------Description of solution----------------------------
pH = 6.960 Charge balance
pe = -1.246 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 33 oC) = 2568
Density (g/cm3) = 0.99675
Activity of water = 1.000
Ionic strength = 4.199e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 33.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.070716e+02
Total O = 5.359497e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.010e-07 1.650e-07 -6.697 -6.783 -0.086 -3.56
H+ 1.277e-07 1.097e-07 -6.894 -6.960 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11
Ca 1.534e-02
Ca+2 1.050e-02 5.142e-03 -1.979 -2.289 -0.310 -17.33
CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77
CaOH+ 9.379e-09 7.775e-09 -8.028 -8.109 -0.081 (0)
CaHSO4+ 4.800e-09 3.979e-09 -8.319 -8.400 -0.081 (0)
H(0) 4.843e-15
H2 2.422e-15 2.445e-15 -14.616 -14.612 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.647 -60.643 0.004 30.97
S(-2) 6.700e-23
HS- 4.125e-23 3.386e-23 -22.385 -22.470 -0.086 21.06
H2S 2.576e-23 2.601e-23 -22.589 -22.585 0.004 37.19
S-2 1.319e-28 6.356e-29 -27.880 -28.197 -0.317 (0)
S(6) 1.534e-02
SO4-2 1.050e-02 5.041e-03 -1.979 -2.298 -0.319 16.21
CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77
HSO4- 7.765e-08 6.437e-08 -7.110 -7.191 -0.081 35.79
CaHSO4+ 4.800e-09 3.979e-09 -8.319 -8.400 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(306 K, 1 atm)
Anhydrite -0.26 -4.59 -4.33 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.49 -14.61 -3.12 H2
H2O(g) -1.30 -0.00 1.30 H2O
H2S(g) -21.46 -29.43 -7.97 H2S
O2(g) -57.70 -60.64 -2.95 O2
Sulfur -15.86 -11.16 4.70 S
Reaction step 10.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.25 -4.59 -4.34 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.536e-02 1.481e-02
S 1.536e-02 1.481e-02
----------------------------Description of solution----------------------------
pH = 6.947 Charge balance
pe = -1.235 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 34 oC) = 2619
Density (g/cm3) = 0.99642
Activity of water = 1.000
Ionic strength = 4.198e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 34.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070717e+02
Total O = 5.359508e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.095e-07 1.719e-07 -6.679 -6.765 -0.086 -3.53
H+ 1.315e-07 1.130e-07 -6.881 -6.947 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12
Ca 1.536e-02
Ca+2 1.050e-02 5.134e-03 -1.979 -2.290 -0.311 -17.28
CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80
CaOH+ 9.096e-09 7.538e-09 -8.041 -8.123 -0.082 (0)
CaHSO4+ 5.047e-09 4.183e-09 -8.297 -8.379 -0.082 (0)
H(0) 4.838e-15
H2 2.419e-15 2.443e-15 -14.616 -14.612 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.341 -60.337 0.004 31.04
S(-2) 5.173e-23
HS- 3.180e-23 2.609e-23 -22.498 -22.583 -0.086 21.09
H2S 1.993e-23 2.013e-23 -22.700 -22.696 0.004 37.20
S-2 1.054e-28 5.074e-29 -27.977 -28.295 -0.317 (0)
S(6) 1.536e-02
SO4-2 1.050e-02 5.034e-03 -1.979 -2.298 -0.319 16.27
CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80
HSO4- 8.177e-08 6.776e-08 -7.087 -7.169 -0.082 35.84
CaHSO4+ 5.047e-09 4.183e-09 -8.297 -8.379 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(307 K, 1 atm)
Anhydrite -0.25 -4.59 -4.34 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.49 -14.61 -3.12 H2
H2O(g) -1.28 -0.00 1.28 H2O
H2S(g) -21.56 -29.53 -7.97 H2S
O2(g) -57.39 -60.34 -2.95 O2
Sulfur -15.95 -11.27 4.68 S
Reaction step 11.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.24 -4.59 -4.35 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.934 Charge balance
pe = -1.224 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 35 oC) = 2670
Density (g/cm3) = 0.99608
Activity of water = 1.000
Ionic strength = 4.197e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 35.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070717e+02
Total O = 5.359517e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.182e-07 1.790e-07 -6.661 -6.747 -0.086 -3.51
H+ 1.355e-07 1.163e-07 -6.868 -6.934 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12
Ca 1.537e-02
Ca+2 1.049e-02 5.126e-03 -1.979 -2.290 -0.311 -17.24
CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83
CaOH+ 8.824e-09 7.310e-09 -8.054 -8.136 -0.082 (0)
CaHSO4+ 5.305e-09 4.395e-09 -8.275 -8.357 -0.082 (0)
H(0) 4.834e-15
H2 2.417e-15 2.440e-15 -14.617 -14.613 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.037 -60.033 0.004 31.10
S(-2) 4.004e-23
HS- 2.457e-23 2.016e-23 -22.610 -22.696 -0.086 21.12
H2S 1.546e-23 1.561e-23 -22.811 -22.806 0.004 37.20
S-2 8.443e-29 4.060e-29 -28.074 -28.391 -0.318 (0)
S(6) 1.537e-02
SO4-2 1.049e-02 5.026e-03 -1.979 -2.299 -0.320 16.32
CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83
HSO4- 8.607e-08 7.131e-08 -7.065 -7.147 -0.082 35.88
CaHSO4+ 5.305e-09 4.395e-09 -8.275 -8.357 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(308 K, 1 atm)
Anhydrite -0.24 -4.59 -4.35 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.49 -14.61 -3.12 H2
H2O(g) -1.26 -0.00 1.26 H2O
H2S(g) -21.66 -29.63 -7.97 H2S
O2(g) -57.08 -60.03 -2.96 O2
Sulfur -16.04 -11.39 4.66 S
Reaction step 12.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.23 -4.59 -4.36 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.538e-02 1.484e-02
S 1.538e-02 1.484e-02
----------------------------Description of solution----------------------------
pH = 6.922 Charge balance
pe = -1.212 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 36 oC) = 2720
Density (g/cm3) = 0.99573
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 36.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070718e+02
Total O = 5.359524e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.273e-07 1.864e-07 -6.643 -6.730 -0.086 -3.49
H+ 1.395e-07 1.197e-07 -6.856 -6.922 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13
Ca 1.538e-02
Ca+2 1.049e-02 5.118e-03 -1.979 -2.291 -0.312 -17.20
CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86
CaOH+ 8.561e-09 7.090e-09 -8.067 -8.149 -0.082 (0)
CaHSO4+ 5.574e-09 4.616e-09 -8.254 -8.336 -0.082 (0)
H(0) 4.793e-15
H2 2.396e-15 2.420e-15 -14.620 -14.616 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.728 -59.724 0.004 31.16
S(-2) 3.008e-23
HS- 1.843e-23 1.512e-23 -22.734 -22.821 -0.086 21.14
H2S 1.165e-23 1.176e-23 -22.934 -22.930 0.004 37.20
S-2 6.564e-29 3.153e-29 -28.183 -28.501 -0.318 (0)
S(6) 1.538e-02
SO4-2 1.049e-02 5.018e-03 -1.979 -2.300 -0.320 16.37
CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86
HSO4- 9.058e-08 7.502e-08 -7.043 -7.125 -0.082 35.93
CaHSO4+ 5.574e-09 4.616e-09 -8.254 -8.336 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(309 K, 1 atm)
Anhydrite -0.23 -4.59 -4.36 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.49 -14.62 -3.12 H2
H2O(g) -1.23 -0.00 1.23 H2O
H2S(g) -21.77 -29.74 -7.97 H2S
O2(g) -56.76 -59.72 -2.96 O2
Sulfur -16.14 -11.51 4.63 S
Reaction step 13.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.21 -4.59 -4.38 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.539e-02 1.485e-02
S 1.539e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.909 Charge balance
pe = -1.203 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 37 oC) = 2771
Density (g/cm3) = 0.99538
Activity of water = 1.000
Ionic strength = 4.191e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 37.00
Electrical balance (eq) = -2.096e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070718e+02
Total O = 5.359529e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.366e-07 1.940e-07 -6.626 -6.712 -0.086 -3.47
H+ 1.435e-07 1.232e-07 -6.843 -6.909 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14
Ca 1.539e-02
Ca+2 1.048e-02 5.109e-03 -1.980 -2.292 -0.312 -17.17
CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88
CaOH+ 8.308e-09 6.879e-09 -8.080 -8.163 -0.082 (0)
CaHSO4+ 5.853e-09 4.846e-09 -8.233 -8.315 -0.082 (0)
H(0) 4.842e-15
H2 2.421e-15 2.445e-15 -14.616 -14.612 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.438 -59.434 0.004 31.22
S(-2) 2.441e-23
HS- 1.493e-23 1.224e-23 -22.826 -22.912 -0.086 21.17
H2S 9.480e-24 9.572e-24 -23.023 -23.019 0.004 37.20
S-2 5.512e-29 2.645e-29 -28.259 -28.578 -0.319 (0)
S(6) 1.539e-02
SO4-2 1.048e-02 5.009e-03 -1.980 -2.300 -0.321 16.41
CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88
HSO4- 9.530e-08 7.890e-08 -7.021 -7.103 -0.082 35.97
CaHSO4+ 5.853e-09 4.846e-09 -8.233 -8.315 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(310 K, 1 atm)
Anhydrite -0.21 -4.59 -4.38 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.49 -14.61 -3.12 H2
H2O(g) -1.21 -0.00 1.21 H2O
H2S(g) -21.85 -29.82 -7.97 H2S
O2(g) -56.47 -59.43 -2.97 O2
Sulfur -16.22 -11.61 4.61 S
Reaction step 14.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.20 -4.59 -4.39 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.897 Charge balance
pe = -1.192 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 38 oC) = 2822
Density (g/cm3) = 0.99501
Activity of water = 1.000
Ionic strength = 4.188e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 38.00
Electrical balance (eq) = -2.112e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070718e+02
Total O = 5.359533e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.462e-07 2.018e-07 -6.609 -6.695 -0.086 -3.46
H+ 1.477e-07 1.267e-07 -6.831 -6.897 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14
Ca 1.540e-02
Ca+2 1.047e-02 5.099e-03 -1.980 -2.293 -0.312 -17.13
CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91
CaOH+ 8.064e-09 6.675e-09 -8.093 -8.176 -0.082 (0)
CaHSO4+ 6.144e-09 5.085e-09 -8.212 -8.294 -0.082 (0)
H(0) 4.823e-15
H2 2.411e-15 2.435e-15 -14.618 -14.614 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.137 -59.133 0.004 31.28
S(-2) 1.874e-23
HS- 1.144e-23 9.376e-24 -22.942 -23.028 -0.086 21.19
H2S 7.296e-24 7.367e-24 -23.137 -23.133 0.004 37.21
S-2 4.376e-29 2.098e-29 -28.359 -28.678 -0.319 (0)
S(6) 1.540e-02
SO4-2 1.047e-02 4.999e-03 -1.980 -2.301 -0.321 16.45
CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91
HSO4- 1.002e-07 8.296e-08 -6.999 -7.081 -0.082 36.01
CaHSO4+ 6.144e-09 5.085e-09 -8.212 -8.294 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(311 K, 1 atm)
Anhydrite -0.20 -4.59 -4.39 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.49 -14.61 -3.13 H2
H2O(g) -1.18 -0.00 1.18 H2O
H2S(g) -21.96 -29.93 -7.97 H2S
O2(g) -56.16 -59.13 -2.97 O2
Sulfur -16.31 -11.72 4.59 S
Reaction step 15.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.19 -4.60 -4.40 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.486e-02
S 1.540e-02 1.486e-02
----------------------------Description of solution----------------------------
pH = 6.885 Charge balance
pe = -1.183 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 39 oC) = 2872
Density (g/cm3) = 0.99464
Activity of water = 1.000
Ionic strength = 4.184e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 39.00
Electrical balance (eq) = -2.125e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070719e+02
Total O = 5.359535e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.561e-07 2.098e-07 -6.592 -6.678 -0.087 -3.44
H+ 1.519e-07 1.303e-07 -6.819 -6.885 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15
Ca 1.540e-02
Ca+2 1.046e-02 5.089e-03 -1.981 -2.293 -0.313 -17.10
CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94
CaOH+ 7.829e-09 6.478e-09 -8.106 -8.189 -0.082 (0)
CaHSO4+ 6.447e-09 5.335e-09 -8.191 -8.273 -0.082 (0)
H(0) 4.850e-15
H2 2.425e-15 2.449e-15 -14.615 -14.611 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.847 -58.843 0.004 31.34
S(-2) 1.497e-23
HS- 9.124e-24 7.476e-24 -23.040 -23.126 -0.087 21.21
H2S 5.847e-24 5.904e-24 -23.233 -23.229 0.004 37.21
S-2 3.617e-29 1.732e-29 -28.442 -28.762 -0.320 (0)
S(6) 1.540e-02
SO4-2 1.046e-02 4.989e-03 -1.981 -2.302 -0.321 16.48
CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94
HSO4- 1.054e-07 8.720e-08 -6.977 -7.059 -0.082 36.05
CaHSO4+ 6.447e-09 5.335e-09 -8.191 -8.273 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(312 K, 1 atm)
Anhydrite -0.19 -4.60 -4.40 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.13 H2
H2O(g) -1.16 -0.00 1.16 H2O
H2S(g) -22.05 -30.01 -7.96 H2S
O2(g) -55.86 -58.84 -2.98 O2
Sulfur -16.40 -11.83 4.57 S
Reaction step 16.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.18 -4.60 -4.42 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.486e-02
S 1.540e-02 1.486e-02
----------------------------Description of solution----------------------------
pH = 6.873 Charge balance
pe = -1.172 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 40 oC) = 2923
Density (g/cm3) = 0.99426
Activity of water = 1.000
Ionic strength = 4.179e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 40.00
Electrical balance (eq) = -2.138e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070719e+02
Total O = 5.359535e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.663e-07 2.181e-07 -6.575 -6.661 -0.087 -3.43
H+ 1.561e-07 1.339e-07 -6.806 -6.873 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16
Ca 1.540e-02
Ca+2 1.045e-02 5.078e-03 -1.981 -2.294 -0.313 -17.07
CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96
CaOH+ 7.602e-09 6.288e-09 -8.119 -8.201 -0.082 (0)
CaHSO4+ 6.762e-09 5.594e-09 -8.170 -8.252 -0.082 (0)
H(0) 4.810e-15
H2 2.405e-15 2.428e-15 -14.619 -14.615 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.546 -58.542 0.004 31.40
S(-2) 1.132e-23
HS- 6.886e-24 5.641e-24 -23.162 -23.249 -0.087 21.23
H2S 4.435e-24 4.478e-24 -23.353 -23.349 0.004 37.21
S-2 2.828e-29 1.353e-29 -28.549 -28.869 -0.320 (0)
S(6) 1.540e-02
SO4-2 1.045e-02 4.978e-03 -1.981 -2.303 -0.322 16.51
CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96
HSO4- 1.108e-07 9.163e-08 -6.956 -7.038 -0.082 36.08
CaHSO4+ 6.762e-09 5.594e-09 -8.170 -8.252 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(313 K, 1 atm)
Anhydrite -0.18 -4.60 -4.42 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.49 -14.61 -3.13 H2
H2O(g) -1.14 -0.00 1.14 H2O
H2S(g) -22.16 -30.12 -7.96 H2S
O2(g) -55.56 -58.54 -2.98 O2
Sulfur -16.49 -11.95 4.55 S
Reaction step 17.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.17 -4.60 -4.43 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.861 Charge balance
pe = -1.163 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 41 oC) = 2973
Density (g/cm3) = 0.99387
Activity of water = 1.000
Ionic strength = 4.174e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 41.00
Electrical balance (eq) = -2.166e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070719e+02
Total O = 5.359534e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.768e-07 2.267e-07 -6.558 -6.645 -0.087 -3.42
H+ 1.605e-07 1.376e-07 -6.795 -6.861 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16
Ca 1.540e-02
Ca+2 1.043e-02 5.066e-03 -1.982 -2.295 -0.314 -17.04
CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99
CaOH+ 7.383e-09 6.106e-09 -8.132 -8.214 -0.083 (0)
CaHSO4+ 7.089e-09 5.863e-09 -8.149 -8.232 -0.083 (0)
H(0) 4.845e-15
H2 2.423e-15 2.446e-15 -14.616 -14.612 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.261 -58.257 0.004 31.46
S(-2) 9.130e-24
HS- 5.542e-24 4.539e-24 -23.256 -23.343 -0.087 21.25
H2S 3.588e-24 3.623e-24 -23.445 -23.441 0.004 37.22
S-2 2.358e-29 1.127e-29 -28.627 -28.948 -0.321 (0)
S(6) 1.540e-02
SO4-2 1.043e-02 4.967e-03 -1.982 -2.304 -0.322 16.53
CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99
HSO4- 1.164e-07 9.625e-08 -6.934 -7.017 -0.083 36.12
CaHSO4+ 7.089e-09 5.863e-09 -8.149 -8.232 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(314 K, 1 atm)
Anhydrite -0.17 -4.60 -4.43 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.13 H2
H2O(g) -1.12 -0.00 1.12 H2O
H2S(g) -22.24 -30.20 -7.96 H2S
O2(g) -55.27 -58.26 -2.99 O2
Sulfur -16.57 -12.05 4.53 S
Reaction step 18.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.16 -4.60 -4.45 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.850 Charge balance
pe = -1.154 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 42 oC) = 3023
Density (g/cm3) = 0.99347
Activity of water = 1.000
Ionic strength = 4.168e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 42.00
Electrical balance (eq) = -2.159e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070718e+02
Total O = 5.359532e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.876e-07 2.355e-07 -6.541 -6.628 -0.087 -3.41
H+ 1.649e-07 1.414e-07 -6.783 -6.850 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17
Ca 1.540e-02
Ca+2 1.042e-02 5.054e-03 -1.982 -2.296 -0.314 -17.01
CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01
CaHSO4+ 7.429e-09 6.142e-09 -8.129 -8.212 -0.083 (0)
CaOH+ 7.172e-09 5.930e-09 -8.144 -8.227 -0.083 (0)
H(0) 4.850e-15
H2 2.425e-15 2.449e-15 -14.615 -14.611 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.972 -57.968 0.004 31.51
S(-2) 7.192e-24
HS- 4.356e-24 3.567e-24 -23.361 -23.448 -0.087 21.26
H2S 2.835e-24 2.862e-24 -23.547 -23.543 0.004 37.22
S-2 1.920e-29 9.168e-30 -28.717 -29.038 -0.321 (0)
S(6) 1.540e-02
SO4-2 1.042e-02 4.956e-03 -1.982 -2.305 -0.323 16.55
CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01
HSO4- 1.223e-07 1.011e-07 -6.913 -6.995 -0.083 36.15
CaHSO4+ 7.429e-09 6.142e-09 -8.129 -8.212 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(315 K, 1 atm)
Anhydrite -0.16 -4.60 -4.45 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.13 H2
H2O(g) -1.09 -0.00 1.09 H2O
H2S(g) -22.34 -30.30 -7.96 H2S
O2(g) -54.97 -57.97 -2.99 O2
Sulfur -16.66 -12.15 4.51 S
Reaction step 19.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.539e-02 1.484e-02
S 1.539e-02 1.484e-02
----------------------------Description of solution----------------------------
pH = 6.838 Charge balance
pe = -1.144 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 43 oC) = 3073
Density (g/cm3) = 0.99307
Activity of water = 1.000
Ionic strength = 4.161e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 43.00
Electrical balance (eq) = -2.183e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070718e+02
Total O = 5.359527e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.988e-07 2.446e-07 -6.525 -6.612 -0.087 -3.41
H+ 1.694e-07 1.452e-07 -6.771 -6.838 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.18
Ca 1.539e-02
Ca+2 1.040e-02 5.042e-03 -1.983 -2.297 -0.315 -16.99
CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04
CaHSO4+ 7.782e-09 6.432e-09 -8.109 -8.192 -0.083 (0)
CaOH+ 6.969e-09 5.760e-09 -8.157 -8.240 -0.083 (0)
H(0) 4.836e-15
H2 2.418e-15 2.441e-15 -14.617 -14.612 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.682 -57.677 0.004 31.57
S(-2) 5.581e-24
HS- 3.374e-24 2.762e-24 -23.472 -23.559 -0.087 21.27
H2S 2.208e-24 2.229e-24 -23.656 -23.652 0.004 37.22
S-2 1.540e-29 7.348e-30 -28.812 -29.134 -0.321 (0)
S(6) 1.539e-02
SO4-2 1.040e-02 4.943e-03 -1.983 -2.306 -0.323 16.56
CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04
HSO4- 1.284e-07 1.061e-07 -6.891 -6.974 -0.083 36.18
CaHSO4+ 7.782e-09 6.432e-09 -8.109 -8.192 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(316 K, 1 atm)
Anhydrite -0.14 -4.60 -4.46 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.13 H2
H2O(g) -1.07 -0.00 1.07 H2O
H2S(g) -22.44 -30.40 -7.96 H2S
O2(g) -54.68 -57.68 -3.00 O2
Sulfur -16.75 -12.26 4.49 S
Reaction step 20.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.13 -4.61 -4.47 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.538e-02 1.483e-02
S 1.538e-02 1.483e-02
----------------------------Description of solution----------------------------
pH = 6.827 Charge balance
pe = -1.133 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 44 oC) = 3122
Density (g/cm3) = 0.99266
Activity of water = 1.000
Ionic strength = 4.154e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 44.00
Electrical balance (eq) = -2.177e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070718e+02
Total O = 5.359521e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.103e-07 2.539e-07 -6.508 -6.595 -0.087 -3.40
H+ 1.739e-07 1.490e-07 -6.760 -6.827 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19
Ca 1.538e-02
Ca+2 1.039e-02 5.028e-03 -1.984 -2.299 -0.315 -16.96
CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06
CaHSO4+ 8.149e-09 6.733e-09 -8.089 -8.172 -0.083 (0)
CaOH+ 6.773e-09 5.597e-09 -8.169 -8.252 -0.083 (0)
H(0) 4.822e-15
H2 2.411e-15 2.434e-15 -14.618 -14.614 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.393 -57.389 0.004 31.62
S(-2) 4.337e-24
HS- 2.615e-24 2.140e-24 -23.582 -23.670 -0.087 21.29
H2S 1.721e-24 1.738e-24 -23.764 -23.760 0.004 37.22
S-2 1.237e-29 5.895e-30 -28.908 -29.229 -0.322 (0)
S(6) 1.538e-02
SO4-2 1.039e-02 4.931e-03 -1.984 -2.307 -0.324 16.57
CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06
HSO4- 1.348e-07 1.114e-07 -6.870 -6.953 -0.083 36.21
CaHSO4+ 8.149e-09 6.733e-09 -8.089 -8.172 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(317 K, 1 atm)
Anhydrite -0.13 -4.61 -4.47 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.13 H2
H2O(g) -1.05 -0.00 1.05 H2O
H2S(g) -22.54 -30.50 -7.96 H2S
O2(g) -54.38 -57.39 -3.00 O2
Sulfur -16.84 -12.37 4.46 S
Reaction step 21.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.12 -4.61 -4.49 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.815 Charge balance
pe = -1.127 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 45 oC) = 3171
Density (g/cm3) = 0.99224
Activity of water = 1.000
Ionic strength = 4.147e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 45.00
Electrical balance (eq) = -2.185e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070717e+02
Total O = 5.359514e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.221e-07 2.635e-07 -6.492 -6.579 -0.087 -3.40
H+ 1.785e-07 1.530e-07 -6.748 -6.815 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19
Ca 1.537e-02
Ca+2 1.037e-02 5.015e-03 -1.984 -2.300 -0.315 -16.94
CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08
CaHSO4+ 8.528e-09 7.046e-09 -8.069 -8.152 -0.083 (0)
CaOH+ 6.584e-09 5.439e-09 -8.182 -8.264 -0.083 (0)
H(0) 4.879e-15
H2 2.440e-15 2.463e-15 -14.613 -14.609 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.119 -57.115 0.004 31.67
S(-2) 3.579e-24
HS- 2.153e-24 1.762e-24 -23.667 -23.754 -0.087 21.30
H2S 1.425e-24 1.439e-24 -23.846 -23.842 0.004 37.23
S-2 1.055e-29 5.023e-30 -28.977 -29.299 -0.322 (0)
S(6) 1.537e-02
SO4-2 1.037e-02 4.918e-03 -1.984 -2.308 -0.324 16.57
CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08
HSO4- 1.415e-07 1.169e-07 -6.849 -6.932 -0.083 36.24
CaHSO4+ 8.528e-09 7.046e-09 -8.069 -8.152 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(318 K, 1 atm)
Anhydrite -0.12 -4.61 -4.49 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.13 H2
H2O(g) -1.03 -0.00 1.03 H2O
H2S(g) -22.62 -30.57 -7.95 H2S
O2(g) -54.11 -57.11 -3.01 O2
Sulfur -16.91 -12.46 4.44 S
Reaction step 22.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.535e-02 1.481e-02
S 1.535e-02 1.481e-02
----------------------------Description of solution----------------------------
pH = 6.804 Charge balance
pe = -1.114 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 46 oC) = 3220
Density (g/cm3) = 0.99182
Activity of water = 1.000
Ionic strength = 4.139e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 46.00
Electrical balance (eq) = -2.192e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070717e+02
Total O = 5.359505e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.343e-07 2.734e-07 -6.476 -6.563 -0.087 -3.40
H+ 1.831e-07 1.569e-07 -6.737 -6.804 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.20
Ca 1.535e-02
Ca+2 1.035e-02 5.001e-03 -1.985 -2.301 -0.316 -16.92
CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11
CaHSO4+ 8.922e-09 7.369e-09 -8.050 -8.133 -0.083 (0)
CaOH+ 6.401e-09 5.287e-09 -8.194 -8.277 -0.083 (0)
H(0) 4.803e-15
H2 2.402e-15 2.425e-15 -14.619 -14.615 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.823 -56.818 0.004 31.72
S(-2) 2.650e-24
HS- 1.591e-24 1.301e-24 -23.798 -23.886 -0.087 21.31
H2S 1.059e-24 1.069e-24 -23.975 -23.971 0.004 37.23
S-2 8.071e-30 3.840e-30 -29.093 -29.416 -0.323 (0)
S(6) 1.535e-02
SO4-2 1.035e-02 4.904e-03 -1.985 -2.309 -0.324 16.58
CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11
HSO4- 1.484e-07 1.226e-07 -6.829 -6.912 -0.083 36.26
CaHSO4+ 8.922e-09 7.369e-09 -8.050 -8.133 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(319 K, 1 atm)
Anhydrite -0.11 -4.61 -4.50 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -11.48 -14.62 -3.13 H2
H2O(g) -1.00 -0.00 1.00 H2O
H2S(g) -22.74 -30.69 -7.95 H2S
O2(g) -53.81 -56.82 -3.01 O2
Sulfur -17.01 -12.59 4.42 S
Reaction step 23.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.533e-02 1.479e-02
S 1.533e-02 1.479e-02
----------------------------Description of solution----------------------------
pH = 6.793 Charge balance
pe = -1.107 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 47 oC) = 3269
Density (g/cm3) = 0.99138
Activity of water = 1.000
Ionic strength = 4.130e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 47.00
Electrical balance (eq) = -2.202e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070716e+02
Total O = 5.359495e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.468e-07 2.836e-07 -6.460 -6.547 -0.087 -3.40
H+ 1.878e-07 1.609e-07 -6.726 -6.793 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21
Ca 1.533e-02
Ca+2 1.032e-02 4.986e-03 -1.986 -2.302 -0.316 -16.90
CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13
CaHSO4+ 9.330e-09 7.704e-09 -8.030 -8.113 -0.083 (0)
CaOH+ 6.225e-09 5.140e-09 -8.206 -8.289 -0.083 (0)
H(0) 4.842e-15
H2 2.421e-15 2.444e-15 -14.616 -14.612 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.549 -56.545 0.004 31.77
S(-2) 2.160e-24
HS- 1.294e-24 1.058e-24 -23.888 -23.976 -0.087 21.32
H2S 8.665e-25 8.748e-25 -24.062 -24.058 0.004 37.23
S-2 6.796e-30 3.231e-30 -29.168 -29.491 -0.323 (0)
S(6) 1.533e-02
SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.325 16.57
CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13
HSO4- 1.556e-07 1.285e-07 -6.808 -6.891 -0.083 36.29
CaHSO4+ 9.330e-09 7.704e-09 -8.030 -8.113 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(320 K, 1 atm)
Anhydrite -0.10 -4.61 -4.51 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.13 H2
H2O(g) -0.98 -0.00 0.98 H2O
H2S(g) -22.82 -30.77 -7.95 H2S
O2(g) -53.53 -56.54 -3.02 O2
Sulfur -17.09 -12.68 4.40 S
Reaction step 24.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.09 -4.62 -4.53 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.531e-02 1.477e-02
S 1.531e-02 1.477e-02
----------------------------Description of solution----------------------------
pH = 6.783 Charge balance
pe = -1.096 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 48 oC) = 3317
Density (g/cm3) = 0.99095
Activity of water = 1.000
Ionic strength = 4.121e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 48.00
Electrical balance (eq) = -2.205e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070715e+02
Total O = 5.359483e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.597e-07 2.941e-07 -6.444 -6.531 -0.087 -3.41
H+ 1.926e-07 1.650e-07 -6.715 -6.783 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22
Ca 1.531e-02
Ca+2 1.030e-02 4.971e-03 -1.987 -2.304 -0.316 -16.88
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15
CaHSO4+ 9.753e-09 8.051e-09 -8.011 -8.094 -0.083 (0)
CaOH+ 6.055e-09 4.999e-09 -8.218 -8.301 -0.083 (0)
H(0) 4.811e-15
H2 2.405e-15 2.428e-15 -14.619 -14.615 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.264 -56.260 0.004 31.83
S(-2) 1.663e-24
HS- 9.932e-25 8.121e-25 -24.003 -24.090 -0.087 21.32
H2S 6.694e-25 6.758e-25 -24.174 -24.170 0.004 37.23
S-2 5.404e-30 2.567e-30 -29.267 -29.591 -0.323 (0)
S(6) 1.531e-02
SO4-2 1.030e-02 4.875e-03 -1.987 -2.312 -0.325 16.56
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15
HSO4- 1.632e-07 1.347e-07 -6.787 -6.871 -0.083 36.31
CaHSO4+ 9.753e-09 8.051e-09 -8.011 -8.094 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(321 K, 1 atm)
Anhydrite -0.09 -4.62 -4.53 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.14 H2
H2O(g) -0.96 -0.00 0.96 H2O
H2S(g) -22.92 -30.87 -7.95 H2S
O2(g) -53.24 -56.26 -3.02 O2
Sulfur -17.18 -12.80 4.38 S
Reaction step 25.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.772 Charge balance
pe = 9.592 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 49 oC) = 3365
Density (g/cm3) = 0.99050
Activity of water = 1.000
Ionic strength = 4.111e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 49.00
Electrical balance (eq) = -2.161e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.070714e+02
Total O = 5.359470e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.730e-07 3.049e-07 -6.428 -6.516 -0.088 -3.41
H+ 1.974e-07 1.691e-07 -6.705 -6.772 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23
Ca 1.529e-02
Ca+2 1.028e-02 4.955e-03 -1.988 -2.305 -0.317 -16.87
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17
CaHSO4+ 1.019e-08 8.411e-09 -7.992 -8.075 -0.083 (0)
CaOH+ 5.892e-09 4.863e-09 -8.230 -8.313 -0.083 (0)
H(0) 2.102e-36
H2 1.051e-36 1.061e-36 -35.978 -35.974 0.004 28.59
O(0) 1.081e-13
O2 5.403e-14 5.454e-14 -13.267 -13.263 0.004 31.88
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.544 -109.632 -0.088 21.33
H2S 0.000e+00 0.000e+00 -109.713 -109.709 0.004 37.23
S-2 0.000e+00 0.000e+00 -114.794 -115.117 -0.324 (0)
S(6) 1.529e-02
SO4-2 1.028e-02 4.860e-03 -1.988 -2.313 -0.325 16.55
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17
HSO4- 1.710e-07 1.412e-07 -6.767 -6.850 -0.083 36.33
CaHSO4+ 1.019e-08 8.411e-09 -7.992 -8.075 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(322 K, 1 atm)
Anhydrite -0.08 -4.62 -4.54 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -32.84 -35.97 -3.14 H2
H2O(g) -0.94 -0.00 0.94 H2O
H2S(g) -108.46 -116.40 -7.95 H2S
O2(g) -10.24 -13.26 -3.03 O2
Sulfur -81.34 -76.98 4.36 S
Reaction step 26.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.07 -4.62 -4.56 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.526e-02 1.472e-02
S 1.526e-02 1.472e-02
----------------------------Description of solution----------------------------
pH = 6.761 Charge balance
pe = -1.083 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 3413
Density (g/cm3) = 0.99005
Activity of water = 1.000
Ionic strength = 4.101e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 50.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070713e+02
Total O = 5.359455e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.866e-07 3.160e-07 -6.413 -6.500 -0.088 -3.42
H+ 2.023e-07 1.732e-07 -6.694 -6.761 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23
Ca 1.526e-02
Ca+2 1.025e-02 4.939e-03 -1.989 -2.306 -0.317 -16.86
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19
CaHSO4+ 1.064e-08 8.782e-09 -7.973 -8.056 -0.083 (0)
CaOH+ 5.733e-09 4.731e-09 -8.242 -8.325 -0.083 (0)
H(0) 4.907e-15
H2 2.453e-15 2.477e-15 -14.610 -14.606 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.728 -55.724 0.004 31.92
S(-2) 1.128e-24
HS- 6.704e-25 5.480e-25 -24.174 -24.261 -0.088 21.33
H2S 4.576e-25 4.620e-25 -24.339 -24.335 0.004 37.24
S-2 3.911e-30 1.855e-30 -29.408 -29.732 -0.324 (0)
S(6) 1.526e-02
SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.326 16.54
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19
HSO4- 1.792e-07 1.479e-07 -6.747 -6.830 -0.083 36.35
CaHSO4+ 1.064e-08 8.782e-09 -7.973 -8.056 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 1 atm)
Anhydrite -0.07 -4.62 -4.56 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -11.47 -14.61 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -23.08 -31.02 -7.95 H2S
O2(g) -52.69 -55.72 -3.03 O2
Sulfur -17.32 -12.98 4.34 S
Reaction step 27.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.05 -4.62 -4.57 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.524e-02 1.470e-02
S 1.524e-02 1.470e-02
----------------------------Description of solution----------------------------
pH = 6.751 Charge balance
pe = -0.971 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 51 oC) = 3460
Density (g/cm3) = 0.98959
Activity of water = 1.000
Ionic strength = 4.090e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 51.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070712e+02
Total O = 5.359439e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.007e-07 3.274e-07 -6.397 -6.485 -0.088 -3.43
H+ 2.072e-07 1.774e-07 -6.684 -6.751 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24
Ca 1.524e-02
Ca+2 1.023e-02 4.923e-03 -1.990 -2.308 -0.317 -16.84
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21
CaHSO4+ 1.111e-08 9.167e-09 -7.954 -8.038 -0.084 (0)
CaOH+ 5.581e-09 4.604e-09 -8.253 -8.337 -0.084 (0)
H(0) 3.049e-15
H2 1.525e-15 1.539e-15 -14.817 -14.813 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.041 -55.037 0.004 31.97
S(-2) 1.334e-25
HS- 7.909e-26 6.463e-26 -25.102 -25.190 -0.088 21.34
H2S 5.435e-26 5.486e-26 -25.265 -25.261 0.004 37.24
S-2 4.778e-31 2.265e-31 -30.321 -30.645 -0.324 (0)
S(6) 1.524e-02
SO4-2 1.023e-02 4.829e-03 -1.990 -2.316 -0.326 16.52
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21
HSO4- 1.877e-07 1.549e-07 -6.726 -6.810 -0.084 36.37
CaHSO4+ 1.111e-08 9.167e-09 -7.954 -8.038 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(324 K, 1 atm)
Anhydrite -0.05 -4.62 -4.57 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -11.68 -14.81 -3.14 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -23.99 -31.94 -7.95 H2S
O2(g) -52.00 -55.04 -3.03 O2
Sulfur -18.02 -13.70 4.32 S
Reaction step 28.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.04 -4.63 -4.58 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.521e-02 1.467e-02
S 1.521e-02 1.467e-02
----------------------------Description of solution----------------------------
pH = 6.741 Charge balance
pe = -1.062 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 52 oC) = 3507
Density (g/cm3) = 0.98912
Activity of water = 1.000
Ionic strength = 4.079e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 52.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070711e+02
Total O = 5.359422e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.151e-07 3.392e-07 -6.382 -6.470 -0.088 -3.44
H+ 2.121e-07 1.816e-07 -6.673 -6.741 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25
Ca 1.521e-02
Ca+2 1.020e-02 4.906e-03 -1.991 -2.309 -0.318 -16.83
CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23
CaHSO4+ 1.160e-08 9.564e-09 -7.936 -8.019 -0.084 (0)
CaOH+ 5.434e-09 4.482e-09 -8.265 -8.349 -0.084 (0)
H(0) 4.810e-15
H2 2.405e-15 2.428e-15 -14.619 -14.615 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.165 -55.161 0.004 32.02
S(-2) 6.561e-25
HS- 3.878e-25 3.169e-25 -24.411 -24.499 -0.088 21.34
H2S 2.683e-25 2.708e-25 -24.571 -24.567 0.004 37.24
S-2 2.425e-30 1.149e-30 -29.615 -29.940 -0.325 (0)
S(6) 1.521e-02
SO4-2 1.020e-02 4.812e-03 -1.991 -2.318 -0.326 16.49
CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23
HSO4- 1.966e-07 1.621e-07 -6.706 -6.790 -0.084 36.39
CaHSO4+ 1.160e-08 9.564e-09 -7.936 -8.019 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(325 K, 1 atm)
Anhydrite -0.04 -4.63 -4.58 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.14 H2
H2O(g) -0.87 -0.00 0.87 H2O
H2S(g) -23.30 -31.24 -7.94 H2S
O2(g) -52.12 -55.16 -3.04 O2
Sulfur -17.51 -13.21 4.30 S
Reaction step 29.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.517e-02 1.464e-02
S 1.517e-02 1.464e-02
----------------------------Description of solution----------------------------
pH = 6.731 Charge balance
pe = 9.353 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 53 oC) = 3554
Density (g/cm3) = 0.98864
Activity of water = 1.000
Ionic strength = 4.068e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 53.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 57
Total H = 1.070710e+02
Total O = 5.359403e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.300e-07 3.512e-07 -6.367 -6.454 -0.088 -3.45
H+ 2.171e-07 1.858e-07 -6.663 -6.731 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26
Ca 1.517e-02
Ca+2 1.017e-02 4.889e-03 -1.993 -2.311 -0.318 -16.82
CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25
CaHSO4+ 1.209e-08 9.975e-09 -7.917 -8.001 -0.084 (0)
CaOH+ 5.291e-09 4.364e-09 -8.276 -8.360 -0.084 (0)
H(0) 7.391e-36
H2 3.695e-36 3.730e-36 -35.432 -35.428 0.004 28.59
O(0) 1.081e-13
O2 5.403e-14 5.454e-14 -13.267 -13.263 0.004 32.07
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.766 -107.854 -0.088 21.34
H2S 0.000e+00 0.000e+00 -107.923 -107.919 0.004 37.24
S-2 0.000e+00 0.000e+00 -112.955 -113.280 -0.325 (0)
S(6) 1.517e-02
SO4-2 1.017e-02 4.796e-03 -1.993 -2.319 -0.326 16.47
CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25
HSO4- 2.058e-07 1.697e-07 -6.687 -6.770 -0.084 36.41
CaHSO4+ 1.209e-08 9.975e-09 -7.917 -8.001 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(326 K, 1 atm)
Anhydrite -0.03 -4.63 -4.60 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -32.29 -35.43 -3.14 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -106.64 -114.58 -7.94 H2S
O2(g) -10.22 -13.26 -3.04 O2
Sulfur -80.04 -75.75 4.28 S
Reaction step 30.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.02 -4.63 -4.61 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.514e-02 1.460e-02
S 1.514e-02 1.460e-02
----------------------------Description of solution----------------------------
pH = 6.721 Charge balance
pe = -1.047 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 54 oC) = 3600
Density (g/cm3) = 0.98816
Activity of water = 1.000
Ionic strength = 4.056e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 54.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070708e+02
Total O = 5.359383e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.452e-07 3.637e-07 -6.351 -6.439 -0.088 -3.47
H+ 2.222e-07 1.901e-07 -6.653 -6.721 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27
Ca 1.514e-02
Ca+2 1.014e-02 4.871e-03 -1.994 -2.312 -0.318 -16.82
CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27
CaHSO4+ 1.261e-08 1.040e-08 -7.899 -7.983 -0.084 (0)
CaOH+ 5.154e-09 4.250e-09 -8.288 -8.372 -0.084 (0)
H(0) 4.848e-15
H2 2.424e-15 2.447e-15 -14.615 -14.611 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -54.632 -54.628 0.004 32.11
S(-2) 4.284e-25
HS- 2.518e-25 2.057e-25 -24.599 -24.687 -0.088 21.34
H2S 1.766e-25 1.782e-25 -24.753 -24.749 0.004 37.24
S-2 1.688e-30 7.986e-31 -29.773 -30.098 -0.325 (0)
S(6) 1.514e-02
SO4-2 1.014e-02 4.779e-03 -1.994 -2.321 -0.327 16.43
CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27
HSO4- 2.153e-07 1.776e-07 -6.667 -6.751 -0.084 36.42
CaHSO4+ 1.261e-08 1.040e-08 -7.899 -7.983 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(327 K, 1 atm)
Anhydrite -0.02 -4.63 -4.61 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -11.47 -14.61 -3.14 H2
H2O(g) -0.83 -0.00 0.83 H2O
H2S(g) -23.47 -31.41 -7.94 H2S
O2(g) -51.58 -54.63 -3.05 O2
Sulfur -17.67 -13.40 4.26 S
Reaction step 31.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.510e-02 1.457e-02
S 1.510e-02 1.457e-02
----------------------------Description of solution----------------------------
pH = 6.711 Charge balance
pe = 9.548 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 55 oC) = 3646
Density (g/cm3) = 0.98768
Activity of water = 1.000
Ionic strength = 4.043e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 2.289e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 55.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 47
Total H = 1.070707e+02
Total O = 5.359361e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.609e-07 3.764e-07 -6.336 -6.424 -0.088 -3.48
H+ 2.273e-07 1.945e-07 -6.643 -6.711 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28
Ca 1.510e-02
Ca+2 1.011e-02 4.853e-03 -1.995 -2.314 -0.319 -16.81
CaSO4 4.994e-03 5.041e-03 -2.302 -2.297 0.004 8.29
CaHSO4+ 1.314e-08 1.084e-08 -7.881 -7.965 -0.084 (0)
CaOH+ 5.022e-09 4.140e-09 -8.299 -8.383 -0.084 (0)
H(0) 3.236e-36
H2 1.618e-36 1.633e-36 -35.791 -35.787 0.004 28.58
O(0) 1.937e-12
O2 9.686e-13 9.777e-13 -12.014 -12.010 0.004 32.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.401 -109.489 -0.088 21.34
H2S 0.000e+00 0.000e+00 -109.552 -109.548 0.004 37.25
S-2 0.000e+00 0.000e+00 -114.560 -114.885 -0.325 (0)
S(6) 1.510e-02
SO4-2 1.011e-02 4.761e-03 -1.995 -2.322 -0.327 16.40
CaSO4 4.994e-03 5.041e-03 -2.302 -2.297 0.004 8.29
HSO4- 2.253e-07 1.857e-07 -6.647 -6.731 -0.084 36.44
CaHSO4+ 1.314e-08 1.084e-08 -7.881 -7.965 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(328 K, 1 atm)
Anhydrite -0.01 -4.64 -4.63 CaSO4
Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -32.65 -35.79 -3.14 H2
H2O(g) -0.81 -0.00 0.81 H2O
H2S(g) -108.26 -116.20 -7.94 H2S
O2(g) -8.96 -12.01 -3.05 O2
Sulfur -81.27 -77.03 4.25 S
Reaction step 32.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.64 -4.64 1.000e+00 1.984e+00 9.844e-01
Gypsum -0.00 -4.64 -4.64 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.502e-02 1.556e-02
S 1.502e-02 1.556e-02
----------------------------Description of solution----------------------------
pH = 6.701 Charge balance
pe = -1.016 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 56 oC) = 3683
Density (g/cm3) = 0.98718
Activity of water = 1.000
Ionic strength = 4.020e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 56.00
Electrical balance (eq) = -2.269e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756846e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.767e-07 3.894e-07 -6.322 -6.410 -0.088 -3.50
H+ 2.325e-07 1.989e-07 -6.634 -6.701 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29
Ca 1.502e-02
Ca+2 1.005e-02 4.826e-03 -1.998 -2.316 -0.319 -16.81
CaSO4 4.970e-03 5.016e-03 -2.304 -2.300 0.004 8.31
CaHSO4+ 1.365e-08 1.125e-08 -7.865 -7.949 -0.084 (0)
CaOH+ 4.882e-09 4.024e-09 -8.311 -8.395 -0.084 (0)
H(0) 4.527e-15
H2 2.263e-15 2.284e-15 -14.645 -14.641 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -54.040 -54.036 0.004 32.20
S(-2) 2.066e-25
HS- 1.207e-25 9.859e-26 -24.918 -25.006 -0.088 21.33
H2S 8.591e-26 8.671e-26 -25.066 -25.062 0.004 37.25
S-2 8.664e-31 4.097e-31 -30.062 -30.388 -0.325 (0)
S(6) 1.502e-02
SO4-2 1.005e-02 4.735e-03 -1.998 -2.325 -0.327 16.36
CaSO4 4.970e-03 5.016e-03 -2.304 -2.300 0.004 8.31
HSO4- 2.353e-07 1.939e-07 -6.628 -6.712 -0.084 36.45
CaHSO4+ 1.365e-08 1.125e-08 -7.865 -7.949 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(329 K, 1 atm)
Anhydrite 0.00 -4.64 -4.64 CaSO4
Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.14 H2
H2O(g) -0.79 -0.00 0.79 H2O
H2S(g) -23.77 -31.71 -7.94 H2S
O2(g) -50.98 -54.04 -3.05 O2
Sulfur -17.92 -13.69 4.23 S
Reaction step 33.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.848e-01
Gypsum -0.01 -4.66 -4.64 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.468e-02 1.521e-02
S 1.468e-02 1.521e-02
----------------------------Description of solution----------------------------
pH = 6.690 Charge balance
pe = -1.006 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 57 oC) = 3671
Density (g/cm3) = 0.98664
Activity of water = 1.000
Ionic strength = 3.938e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 57.00
Electrical balance (eq) = -2.260e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756707e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.911e-07 4.016e-07 -6.309 -6.396 -0.087 -3.52
H+ 2.382e-07 2.040e-07 -6.623 -6.690 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30
Ca 1.468e-02
Ca+2 9.845e-03 4.746e-03 -2.007 -2.324 -0.317 -16.81
CaSO4 4.839e-03 4.883e-03 -2.315 -2.311 0.004 8.32
CaHSO4+ 1.389e-08 1.146e-08 -7.857 -7.941 -0.083 (0)
CaOH+ 4.677e-09 3.860e-09 -8.330 -8.413 -0.083 (0)
H(0) 4.491e-15
H2 2.245e-15 2.266e-15 -14.649 -14.645 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -53.768 -53.765 0.004 32.25
S(-2) 1.583e-25
HS- 9.203e-26 7.526e-26 -25.036 -25.123 -0.087 21.33
H2S 6.629e-26 6.689e-26 -25.179 -25.175 0.004 37.25
S-2 6.793e-31 3.226e-31 -30.168 -30.491 -0.323 (0)
S(6) 1.468e-02
SO4-2 9.845e-03 4.658e-03 -2.007 -2.332 -0.325 16.31
CaSO4 4.839e-03 4.883e-03 -2.315 -2.311 0.004 8.32
HSO4- 2.434e-07 2.009e-07 -6.614 -6.697 -0.083 36.46
CaHSO4+ 1.389e-08 1.146e-08 -7.857 -7.941 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(330 K, 1 atm)
Anhydrite -0.00 -4.66 -4.66 CaSO4
Gypsum -0.01 -4.66 -4.64 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -23.87 -31.81 -7.94 H2S
O2(g) -50.71 -53.76 -3.06 O2
Sulfur -18.01 -13.80 4.21 S
Reaction step 34.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.851e-01
Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.435e-02 1.487e-02
S 1.435e-02 1.487e-02
----------------------------Description of solution----------------------------
pH = 6.680 Charge balance
pe = -0.997 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 58 oC) = 3658
Density (g/cm3) = 0.98610
Activity of water = 1.000
Ionic strength = 3.857e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 58.00
Electrical balance (eq) = -2.251e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756570e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.056e-07 4.140e-07 -6.296 -6.383 -0.087 -3.55
H+ 2.440e-07 2.091e-07 -6.613 -6.680 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31
Ca 1.435e-02
Ca+2 9.643e-03 4.667e-03 -2.016 -2.331 -0.315 -16.81
CaSO4 4.710e-03 4.753e-03 -2.327 -2.323 0.004 8.34
CaHSO4+ 1.413e-08 1.167e-08 -7.850 -7.933 -0.083 (0)
CaOH+ 4.482e-09 3.703e-09 -8.349 -8.431 -0.083 (0)
H(0) 4.507e-15
H2 2.253e-15 2.274e-15 -14.647 -14.643 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -53.509 -53.505 0.004 32.29
S(-2) 1.273e-25
HS- 7.360e-26 6.027e-26 -25.133 -25.220 -0.087 21.32
H2S 5.366e-26 5.414e-26 -25.270 -25.266 0.004 37.25
S-2 5.586e-31 2.664e-31 -30.253 -30.574 -0.322 (0)
S(6) 1.435e-02
SO4-2 9.642e-03 4.583e-03 -2.016 -2.339 -0.323 16.25
CaSO4 4.710e-03 4.753e-03 -2.327 -2.323 0.004 8.34
HSO4- 2.518e-07 2.080e-07 -6.599 -6.682 -0.083 36.46
CaHSO4+ 1.413e-08 1.167e-08 -7.850 -7.933 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(331 K, 1 atm)
Anhydrite -0.00 -4.67 -4.67 CaSO4
Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.14 H2
H2O(g) -0.75 -0.00 0.75 H2O
H2S(g) -23.96 -31.90 -7.94 H2S
O2(g) -50.45 -53.51 -3.06 O2
Sulfur -18.09 -13.90 4.19 S
Reaction step 35.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.68 -4.68 1.000e+00 1.985e+00 9.855e-01
Gypsum -0.03 -4.68 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.403e-02 1.453e-02
S 1.403e-02 1.453e-02
----------------------------Description of solution----------------------------
pH = 6.669 Charge balance
pe = -0.988 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 59 oC) = 3644
Density (g/cm3) = 0.98555
Activity of water = 1.000
Ionic strength = 3.778e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 59.00
Electrical balance (eq) = -2.244e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756436e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.205e-07 4.268e-07 -6.284 -6.370 -0.086 -3.57
H+ 2.499e-07 2.143e-07 -6.602 -6.669 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31
Ca 1.403e-02
Ca+2 9.444e-03 4.589e-03 -2.025 -2.338 -0.313 -16.82
CaSO4 4.585e-03 4.625e-03 -2.339 -2.335 0.004 8.36
CaHSO4+ 1.436e-08 1.188e-08 -7.843 -7.925 -0.082 (0)
CaOH+ 4.296e-09 3.553e-09 -8.367 -8.449 -0.082 (0)
H(0) 4.503e-15
H2 2.252e-15 2.271e-15 -14.647 -14.644 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -53.247 -53.244 0.004 32.34
S(-2) 1.006e-25
HS- 5.790e-26 4.747e-26 -25.237 -25.324 -0.086 21.31
H2S 4.273e-26 4.310e-26 -25.369 -25.365 0.004 37.25
S-2 4.518e-31 2.164e-31 -30.345 -30.665 -0.320 (0)
S(6) 1.403e-02
SO4-2 9.444e-03 4.508e-03 -2.025 -2.346 -0.321 16.19
CaSO4 4.585e-03 4.625e-03 -2.339 -2.335 0.004 8.36
HSO4- 2.603e-07 2.153e-07 -6.584 -6.667 -0.082 36.47
CaHSO4+ 1.436e-08 1.188e-08 -7.843 -7.925 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(332 K, 1 atm)
Anhydrite 0.00 -4.68 -4.68 CaSO4
Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.14 H2
H2O(g) -0.73 -0.00 0.73 H2O
H2S(g) -24.05 -31.99 -7.94 H2S
O2(g) -50.18 -53.24 -3.06 O2
Sulfur -18.17 -14.00 4.17 S
Reaction step 36.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.70 -4.70 1.000e+00 1.986e+00 9.858e-01
Gypsum -0.05 -4.70 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.371e-02 1.421e-02
S 1.371e-02 1.421e-02
----------------------------Description of solution----------------------------
pH = 6.659 Charge balance
pe = -0.979 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 60 oC) = 3630
Density (g/cm3) = 0.98499
Activity of water = 1.000
Ionic strength = 3.700e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 60.00
Electrical balance (eq) = -2.238e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756304e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.357e-07 4.398e-07 -6.271 -6.357 -0.086 -3.60
H+ 2.559e-07 2.195e-07 -6.592 -6.659 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32
Ca 1.371e-02
Ca+2 9.249e-03 4.512e-03 -2.034 -2.346 -0.312 -16.82
CaSO4 4.462e-03 4.501e-03 -2.350 -2.347 0.004 8.37
CaHSO4+ 1.460e-08 1.209e-08 -7.836 -7.918 -0.082 (0)
CaOH+ 4.119e-09 3.410e-09 -8.385 -8.467 -0.082 (0)
H(0) 4.506e-15
H2 2.253e-15 2.272e-15 -14.647 -14.644 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.988 -52.985 0.004 32.38
S(-2) 8.010e-26
HS- 4.584e-26 3.763e-26 -25.339 -25.424 -0.086 21.30
H2S 3.426e-26 3.455e-26 -25.465 -25.462 0.004 37.26
S-2 3.678e-31 1.770e-31 -30.434 -30.752 -0.318 (0)
S(6) 1.371e-02
SO4-2 9.249e-03 4.434e-03 -2.034 -2.353 -0.319 16.13
CaSO4 4.462e-03 4.501e-03 -2.350 -2.347 0.004 8.37
HSO4- 2.692e-07 2.229e-07 -6.570 -6.652 -0.082 36.48
CaHSO4+ 1.460e-08 1.209e-08 -7.836 -7.918 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(333 K, 1 atm)
Anhydrite 0.00 -4.70 -4.70 CaSO4
Gypsum -0.05 -4.70 -4.65 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.14 H2
H2O(g) -0.71 -0.00 0.71 H2O
H2S(g) -24.15 -32.08 -7.94 H2S
O2(g) -49.92 -52.98 -3.06 O2
Sulfur -18.25 -14.10 4.15 S
Reaction step 37.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.861e-01
Gypsum -0.06 -4.71 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.340e-02 1.388e-02
S 1.340e-02 1.388e-02
----------------------------Description of solution----------------------------
pH = 6.648 Charge balance
pe = -0.970 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 61 oC) = 3615
Density (g/cm3) = 0.98444
Activity of water = 1.000
Ionic strength = 3.623e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 61.00
Electrical balance (eq) = -2.232e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756175e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.512e-07 4.531e-07 -6.259 -6.344 -0.085 -3.63
H+ 2.619e-07 2.249e-07 -6.582 -6.648 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33
Ca 1.340e-02
Ca+2 9.058e-03 4.437e-03 -2.043 -2.353 -0.310 -16.83
CaSO4 4.342e-03 4.379e-03 -2.362 -2.359 0.004 8.39
CaHSO4+ 1.484e-08 1.230e-08 -7.829 -7.910 -0.082 (0)
CaOH+ 3.950e-09 3.274e-09 -8.403 -8.485 -0.082 (0)
H(0) 4.499e-15
H2 2.249e-15 2.268e-15 -14.648 -14.644 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.729 -52.725 0.004 32.42
S(-2) 6.328e-26
HS- 3.602e-26 2.961e-26 -25.443 -25.529 -0.085 21.29
H2S 2.726e-26 2.748e-26 -25.565 -25.561 0.004 37.26
S-2 2.971e-31 1.436e-31 -30.527 -30.843 -0.316 (0)
S(6) 1.340e-02
SO4-2 9.058e-03 4.362e-03 -2.043 -2.360 -0.317 16.07
CaSO4 4.342e-03 4.379e-03 -2.362 -2.359 0.004 8.39
HSO4- 2.782e-07 2.306e-07 -6.556 -6.637 -0.082 36.48
CaHSO4+ 1.484e-08 1.230e-08 -7.829 -7.910 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(334 K, 1 atm)
Anhydrite 0.00 -4.71 -4.71 CaSO4
Gypsum -0.06 -4.71 -4.66 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.69 -0.00 0.69 H2O
H2S(g) -24.24 -32.18 -7.94 H2S
O2(g) -49.66 -52.73 -3.07 O2
Sulfur -18.34 -14.21 4.13 S
Reaction step 38.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.73 -4.73 1.000e+00 1.986e+00 9.864e-01
Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.310e-02 1.357e-02
S 1.310e-02 1.357e-02
----------------------------Description of solution----------------------------
pH = 6.638 Charge balance
pe = -0.962 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 62 oC) = 3599
Density (g/cm3) = 0.98387
Activity of water = 1.000
Ionic strength = 3.548e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 62.00
Electrical balance (eq) = -2.228e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756049e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.670e-07 4.666e-07 -6.246 -6.331 -0.085 -3.66
H+ 2.680e-07 2.302e-07 -6.572 -6.638 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34
Ca 1.310e-02
Ca+2 8.870e-03 4.362e-03 -2.052 -2.360 -0.308 -16.84
CaSO4 4.225e-03 4.260e-03 -2.374 -2.371 0.004 8.41
CaHSO4+ 1.508e-08 1.251e-08 -7.822 -7.903 -0.081 (0)
CaOH+ 3.788e-09 3.143e-09 -8.422 -8.503 -0.081 (0)
H(0) 4.501e-15
H2 2.250e-15 2.269e-15 -14.648 -14.644 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.473 -52.469 0.004 32.47
S(-2) 5.045e-26
HS- 2.857e-26 2.351e-26 -25.544 -25.629 -0.085 21.28
H2S 2.189e-26 2.207e-26 -25.660 -25.656 0.004 37.26
S-2 2.422e-31 1.175e-31 -30.616 -30.930 -0.314 (0)
S(6) 1.310e-02
SO4-2 8.870e-03 4.290e-03 -2.052 -2.368 -0.315 16.00
CaSO4 4.225e-03 4.260e-03 -2.374 -2.371 0.004 8.41
HSO4- 2.875e-07 2.386e-07 -6.541 -6.622 -0.081 36.48
CaHSO4+ 1.508e-08 1.251e-08 -7.822 -7.903 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(335 K, 1 atm)
Anhydrite -0.00 -4.73 -4.73 CaSO4
Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.67 -0.00 0.67 H2O
H2S(g) -24.33 -32.27 -7.94 H2S
O2(g) -49.40 -52.47 -3.07 O2
Sulfur -18.42 -14.30 4.11 S
Reaction step 39.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.74 -4.74 1.000e+00 1.987e+00 9.867e-01
Gypsum -0.08 -4.74 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.280e-02 1.326e-02
S 1.280e-02 1.326e-02
----------------------------Description of solution----------------------------
pH = 6.628 Charge balance
pe = -0.953 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 3583
Density (g/cm3) = 0.98330
Activity of water = 1.000
Ionic strength = 3.474e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 63.00
Electrical balance (eq) = -2.224e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755925e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.831e-07 4.805e-07 -6.234 -6.318 -0.084 -3.69
H+ 2.741e-07 2.357e-07 -6.562 -6.628 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35
Ca 1.280e-02
Ca+2 8.686e-03 4.289e-03 -2.061 -2.368 -0.306 -16.85
CaSO4 4.110e-03 4.143e-03 -2.386 -2.383 0.003 8.42
CaHSO4+ 1.532e-08 1.272e-08 -7.815 -7.895 -0.081 (0)
CaOH+ 3.634e-09 3.019e-09 -8.440 -8.520 -0.081 (0)
H(0) 4.495e-15
H2 2.247e-15 2.266e-15 -14.648 -14.645 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.217 -52.213 0.003 32.51
S(-2) 4.001e-26
HS- 2.253e-26 1.856e-26 -25.647 -25.731 -0.084 21.26
H2S 1.749e-26 1.763e-26 -25.757 -25.754 0.003 37.26
S-2 1.964e-31 9.570e-32 -30.707 -31.019 -0.312 (0)
S(6) 1.280e-02
SO4-2 8.686e-03 4.219e-03 -2.061 -2.375 -0.314 15.92
CaSO4 4.110e-03 4.143e-03 -2.386 -2.383 0.003 8.42
HSO4- 2.971e-07 2.468e-07 -6.527 -6.608 -0.081 36.49
CaHSO4+ 1.532e-08 1.272e-08 -7.815 -7.895 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.00 -4.74 -4.74 CaSO4
Gypsum -0.08 -4.74 -4.67 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -24.42 -32.36 -7.94 H2S
O2(g) -49.14 -52.21 -3.07 O2
Sulfur -18.50 -14.40 4.09 S
Reaction step 40.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.870e-01
Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.250e-02 1.295e-02
S 1.250e-02 1.295e-02
----------------------------Description of solution----------------------------
pH = 6.618 Charge balance
pe = -0.945 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 64 oC) = 3566
Density (g/cm3) = 0.98273
Activity of water = 1.000
Ionic strength = 3.402e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 64.00
Electrical balance (eq) = -2.220e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755803e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.995e-07 4.946e-07 -6.222 -6.306 -0.084 -3.72
H+ 2.803e-07 2.412e-07 -6.552 -6.618 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36
Ca 1.250e-02
Ca+2 8.505e-03 4.217e-03 -2.070 -2.375 -0.305 -16.86
CaSO4 3.998e-03 4.030e-03 -2.398 -2.395 0.003 8.44
CaHSO4+ 1.556e-08 1.294e-08 -7.808 -7.888 -0.080 (0)
CaOH+ 3.488e-09 2.900e-09 -8.457 -8.538 -0.080 (0)
H(0) 4.503e-15
H2 2.251e-15 2.269e-15 -14.648 -14.644 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.965 -51.962 0.003 32.55
S(-2) 3.216e-26
HS- 1.800e-26 1.485e-26 -25.745 -25.828 -0.084 21.25
H2S 1.415e-26 1.427e-26 -25.849 -25.846 0.003 37.26
S-2 1.613e-31 7.895e-32 -30.792 -31.103 -0.310 (0)
S(6) 1.250e-02
SO4-2 8.505e-03 4.149e-03 -2.070 -2.382 -0.312 15.85
CaSO4 3.998e-03 4.030e-03 -2.398 -2.395 0.003 8.44
HSO4- 3.069e-07 2.552e-07 -6.513 -6.593 -0.080 36.49
CaHSO4+ 1.556e-08 1.294e-08 -7.808 -7.888 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(337 K, 1 atm)
Anhydrite -0.00 -4.76 -4.76 CaSO4
Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.63 -0.00 0.63 H2O
H2S(g) -24.51 -32.45 -7.93 H2S
O2(g) -48.89 -51.96 -3.08 O2
Sulfur -18.58 -14.50 4.08 S
Reaction step 41.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.987e+00 9.873e-01
Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.222e-02 1.266e-02
S 1.222e-02 1.266e-02
----------------------------Description of solution----------------------------
pH = 6.608 Charge balance
pe = -0.936 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 65 oC) = 3549
Density (g/cm3) = 0.98215
Activity of water = 1.000
Ionic strength = 3.331e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 65.00
Electrical balance (eq) = -2.217e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755685e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.162e-07 5.091e-07 -6.210 -6.293 -0.083 -3.76
H+ 2.866e-07 2.468e-07 -6.543 -6.608 -0.065 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37
Ca 1.222e-02
Ca+2 8.328e-03 4.145e-03 -2.079 -2.382 -0.303 -16.87
CaSO4 3.889e-03 3.919e-03 -2.410 -2.407 0.003 8.45
CaHSO4+ 1.580e-08 1.315e-08 -7.801 -7.881 -0.080 (0)
CaOH+ 3.348e-09 2.787e-09 -8.475 -8.555 -0.080 (0)
H(0) 4.485e-15
H2 2.242e-15 2.260e-15 -14.649 -14.646 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.710 -51.706 0.003 32.59
S(-2) 2.528e-26
HS- 1.407e-26 1.163e-26 -25.852 -25.935 -0.083 21.23
H2S 1.121e-26 1.130e-26 -25.950 -25.947 0.003 37.26
S-2 1.296e-31 6.371e-32 -30.887 -31.196 -0.309 (0)
S(6) 1.222e-02
SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 15.77
CaSO4 3.889e-03 3.919e-03 -2.410 -2.407 0.003 8.45
HSO4- 3.170e-07 2.638e-07 -6.499 -6.579 -0.080 36.49
CaHSO4+ 1.580e-08 1.315e-08 -7.801 -7.881 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(338 K, 1 atm)
Anhydrite 0.00 -4.77 -4.77 CaSO4
Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.61 -0.00 0.61 H2O
H2S(g) -24.61 -32.54 -7.93 H2S
O2(g) -48.63 -51.71 -3.08 O2
Sulfur -18.66 -14.60 4.06 S
Reaction step 42.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.79 -4.79 1.000e+00 1.988e+00 9.876e-01
Gypsum -0.11 -4.79 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.194e-02 1.237e-02
S 1.194e-02 1.237e-02
----------------------------Description of solution----------------------------
pH = 6.598 Charge balance
pe = -0.928 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 66 oC) = 3531
Density (g/cm3) = 0.98157
Activity of water = 1.000
Ionic strength = 3.262e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 66.00
Electrical balance (eq) = -2.215e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755568e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.333e-07 5.238e-07 -6.198 -6.281 -0.082 -3.79
H+ 2.930e-07 2.524e-07 -6.533 -6.598 -0.065 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38
Ca 1.194e-02
Ca+2 8.155e-03 4.075e-03 -2.089 -2.390 -0.301 -16.88
CaSO4 3.782e-03 3.810e-03 -2.422 -2.419 0.003 8.47
CaHSO4+ 1.603e-08 1.336e-08 -7.795 -7.874 -0.079 (0)
CaOH+ 3.214e-09 2.678e-09 -8.493 -8.572 -0.079 (0)
H(0) 4.500e-15
H2 2.250e-15 2.267e-15 -14.648 -14.645 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.462 -51.459 0.003 32.63
S(-2) 2.049e-26
HS- 1.134e-26 9.380e-27 -25.945 -26.028 -0.082 21.22
H2S 9.151e-27 9.220e-27 -26.039 -26.035 0.003 37.27
S-2 1.074e-31 5.299e-32 -30.969 -31.276 -0.307 (0)
S(6) 1.194e-02
SO4-2 8.154e-03 4.013e-03 -2.089 -2.397 -0.308 15.68
CaSO4 3.782e-03 3.810e-03 -2.422 -2.419 0.003 8.47
HSO4- 3.273e-07 2.727e-07 -6.485 -6.564 -0.079 36.48
CaHSO4+ 1.603e-08 1.336e-08 -7.795 -7.874 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(339 K, 1 atm)
Anhydrite -0.00 -4.79 -4.79 CaSO4
Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.59 -0.00 0.59 H2O
H2S(g) -24.69 -32.63 -7.93 H2S
O2(g) -48.38 -51.46 -3.08 O2
Sulfur -18.74 -14.70 4.04 S
Reaction step 43.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.879e-01
Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.166e-02 1.208e-02
S 1.166e-02 1.208e-02
----------------------------Description of solution----------------------------
pH = 6.588 Charge balance
pe = -0.920 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 67 oC) = 3513
Density (g/cm3) = 0.98098
Activity of water = 1.000
Ionic strength = 3.194e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 67.00
Electrical balance (eq) = -2.214e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755454e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.506e-07 5.388e-07 -6.187 -6.269 -0.082 -3.83
H+ 2.994e-07 2.581e-07 -6.524 -6.588 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39
Ca 1.166e-02
Ca+2 7.984e-03 4.006e-03 -2.098 -2.397 -0.300 -16.90
CaSO4 3.677e-03 3.704e-03 -2.434 -2.431 0.003 8.48
CaHSO4+ 1.627e-08 1.357e-08 -7.789 -7.867 -0.079 (0)
CaOH+ 3.086e-09 2.574e-09 -8.511 -8.589 -0.079 (0)
H(0) 4.500e-15
H2 2.250e-15 2.267e-15 -14.648 -14.645 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.214 -51.210 0.003 32.67
S(-2) 1.642e-26
HS- 9.035e-27 7.482e-27 -26.044 -26.126 -0.082 21.20
H2S 7.388e-27 7.443e-27 -26.131 -26.128 0.003 37.27
S-2 8.792e-32 4.358e-32 -31.056 -31.361 -0.305 (0)
S(6) 1.166e-02
SO4-2 7.984e-03 3.946e-03 -2.098 -2.404 -0.306 15.60
CaSO4 3.677e-03 3.704e-03 -2.434 -2.431 0.003 8.48
HSO4- 3.379e-07 2.818e-07 -6.471 -6.550 -0.079 36.48
CaHSO4+ 1.627e-08 1.357e-08 -7.789 -7.867 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(340 K, 1 atm)
Anhydrite -0.00 -4.80 -4.80 CaSO4
Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.57 -0.00 0.57 H2O
H2S(g) -24.78 -32.71 -7.93 H2S
O2(g) -48.13 -51.21 -3.08 O2
Sulfur -18.82 -14.79 4.02 S
Reaction step 44.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.82 -4.82 1.000e+00 1.988e+00 9.882e-01
Gypsum -0.13 -4.82 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.139e-02 1.180e-02
S 1.139e-02 1.180e-02
----------------------------Description of solution----------------------------
pH = 6.579 Charge balance
pe = -0.913 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 68 oC) = 3494
Density (g/cm3) = 0.98039
Activity of water = 1.000
Ionic strength = 3.127e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 68.00
Electrical balance (eq) = -2.214e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755343e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.683e-07 5.542e-07 -6.175 -6.256 -0.081 -3.87
H+ 3.058e-07 2.639e-07 -6.515 -6.579 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40
Ca 1.139e-02
Ca+2 7.817e-03 3.938e-03 -2.107 -2.405 -0.298 -16.92
CaSO4 3.575e-03 3.601e-03 -2.447 -2.444 0.003 8.50
CaHSO4+ 1.651e-08 1.379e-08 -7.782 -7.861 -0.078 (0)
CaOH+ 2.964e-09 2.475e-09 -8.528 -8.606 -0.078 (0)
H(0) 4.505e-15
H2 2.253e-15 2.269e-15 -14.647 -14.644 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.967 -50.964 0.003 32.71
S(-2) 1.322e-26
HS- 7.231e-27 5.996e-27 -26.141 -26.222 -0.081 21.18
H2S 5.993e-27 6.037e-27 -26.222 -26.219 0.003 37.27
S-2 7.233e-32 3.600e-32 -31.141 -31.444 -0.303 (0)
S(6) 1.139e-02
SO4-2 7.817e-03 3.880e-03 -2.107 -2.411 -0.304 15.51
CaSO4 3.575e-03 3.601e-03 -2.447 -2.444 0.003 8.50
HSO4- 3.487e-07 2.912e-07 -6.458 -6.536 -0.078 36.48
CaHSO4+ 1.651e-08 1.379e-08 -7.782 -7.861 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(341 K, 1 atm)
Anhydrite -0.00 -4.82 -4.82 CaSO4
Gypsum -0.13 -4.82 -4.69 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.55 -0.00 0.55 H2O
H2S(g) -24.87 -32.80 -7.93 H2S
O2(g) -47.88 -50.96 -3.08 O2
Sulfur -18.89 -14.89 4.00 S
Reaction step 45.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.885e-01
Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.113e-02 1.153e-02
S 1.113e-02 1.153e-02
----------------------------Description of solution----------------------------
pH = 6.569 Charge balance
pe = -0.903 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 69 oC) = 3474
Density (g/cm3) = 0.97979
Activity of water = 1.000
Ionic strength = 3.061e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 69.00
Electrical balance (eq) = -2.213e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755234e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.863e-07 5.698e-07 -6.163 -6.244 -0.081 -3.91
H+ 3.123e-07 2.697e-07 -6.505 -6.569 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42
Ca 1.113e-02
Ca+2 7.653e-03 3.870e-03 -2.116 -2.412 -0.296 -16.94
CaSO4 3.476e-03 3.500e-03 -2.459 -2.456 0.003 8.51
CaHSO4+ 1.675e-08 1.400e-08 -7.776 -7.854 -0.078 (0)
CaOH+ 2.848e-09 2.381e-09 -8.546 -8.623 -0.078 (0)
H(0) 4.473e-15
H2 2.236e-15 2.252e-15 -14.650 -14.647 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.715 -50.712 0.003 32.75
S(-2) 1.031e-26
HS- 5.604e-27 4.653e-27 -26.252 -26.332 -0.081 21.16
H2S 4.707e-27 4.741e-27 -26.327 -26.324 0.003 37.27
S-2 5.761e-32 2.880e-32 -31.240 -31.541 -0.301 (0)
S(6) 1.113e-02
SO4-2 7.653e-03 3.815e-03 -2.116 -2.419 -0.302 15.41
CaSO4 3.476e-03 3.500e-03 -2.459 -2.456 0.003 8.51
HSO4- 3.599e-07 3.008e-07 -6.444 -6.522 -0.078 36.47
CaHSO4+ 1.675e-08 1.400e-08 -7.776 -7.854 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(342 K, 1 atm)
Anhydrite -0.00 -4.83 -4.83 CaSO4
Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.53 -0.00 0.53 H2O
H2S(g) -24.97 -32.90 -7.93 H2S
O2(g) -47.62 -50.71 -3.09 O2
Sulfur -18.98 -14.99 3.99 S
Reaction step 46.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.85 -4.85 1.000e+00 1.989e+00 9.887e-01
Gypsum -0.15 -4.85 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.087e-02 1.126e-02
S 1.087e-02 1.126e-02
----------------------------Description of solution----------------------------
pH = 6.560 Charge balance
pe = -0.897 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 70 oC) = 3454
Density (g/cm3) = 0.97919
Activity of water = 1.000
Ionic strength = 2.997e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 70.00
Electrical balance (eq) = -2.213e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755127e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.047e-07 5.858e-07 -6.152 -6.232 -0.080 -3.96
H+ 3.189e-07 2.756e-07 -6.496 -6.560 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43
Ca 1.087e-02
Ca+2 7.493e-03 3.804e-03 -2.125 -2.420 -0.294 -16.95
CaSO4 3.378e-03 3.402e-03 -2.471 -2.468 0.003 8.53
CaHSO4+ 1.698e-08 1.421e-08 -7.770 -7.847 -0.077 (0)
CaOH+ 2.736e-09 2.290e-09 -8.563 -8.640 -0.077 (0)
H(0) 4.510e-15
H2 2.255e-15 2.271e-15 -14.647 -14.644 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.477 -50.474 0.003 32.79
S(-2) 8.569e-27
HS- 4.628e-27 3.847e-27 -26.335 -26.415 -0.080 21.14
H2S 3.941e-27 3.968e-27 -26.404 -26.401 0.003 37.27
S-2 4.890e-32 2.454e-32 -31.311 -31.610 -0.299 (0)
S(6) 1.087e-02
SO4-2 7.492e-03 3.751e-03 -2.125 -2.426 -0.301 15.31
CaSO4 3.378e-03 3.402e-03 -2.471 -2.468 0.003 8.53
HSO4- 3.713e-07 3.107e-07 -6.430 -6.508 -0.077 36.47
CaHSO4+ 1.698e-08 1.421e-08 -7.770 -7.847 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(343 K, 1 atm)
Anhydrite -0.00 -4.85 -4.85 CaSO4
Gypsum -0.15 -4.85 -4.69 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.52 -0.00 0.51 H2O
H2S(g) -25.04 -32.97 -7.93 H2S
O2(g) -47.39 -50.47 -3.09 O2
Sulfur -19.05 -15.08 3.97 S
Reaction step 47.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.86 -4.86 1.000e+00 1.989e+00 9.890e-01
Gypsum -0.16 -4.86 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.062e-02 1.100e-02
S 1.062e-02 1.100e-02
----------------------------Description of solution----------------------------
pH = 6.550 Charge balance
pe = -0.892 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 71 oC) = 3434
Density (g/cm3) = 0.97858
Activity of water = 1.000
Ionic strength = 2.934e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 71.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.150124e+02
Total O = 5.755022e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.233e-07 6.020e-07 -6.141 -6.220 -0.080 -4.00
H+ 3.256e-07 2.815e-07 -6.487 -6.550 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44
Ca 1.062e-02
Ca+2 7.335e-03 3.739e-03 -2.135 -2.427 -0.293 -16.98
CaSO4 3.284e-03 3.306e-03 -2.484 -2.481 0.003 8.54
CaHSO4+ 1.722e-08 1.442e-08 -7.764 -7.841 -0.077 (0)
CaOH+ 2.630e-09 2.203e-09 -8.580 -8.657 -0.077 (0)
H(0) 4.556e-15
H2 2.278e-15 2.294e-15 -14.642 -14.639 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.243 -50.240 0.003 32.83
S(-2) 7.179e-27
HS- 3.853e-27 3.207e-27 -26.414 -26.494 -0.080 21.12
H2S 3.326e-27 3.349e-27 -26.478 -26.475 0.003 37.27
S-2 4.183e-32 2.109e-32 -31.378 -31.676 -0.298 (0)
S(6) 1.062e-02
SO4-2 7.335e-03 3.687e-03 -2.135 -2.433 -0.299 15.21
CaSO4 3.284e-03 3.306e-03 -2.484 -2.481 0.003 8.54
HSO4- 3.830e-07 3.208e-07 -6.417 -6.494 -0.077 36.46
CaHSO4+ 1.722e-08 1.442e-08 -7.764 -7.841 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(344 K, 1 atm)
Anhydrite 0.00 -4.86 -4.86 CaSO4
Gypsum -0.16 -4.86 -4.70 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.14 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -25.11 -33.04 -7.93 H2S
O2(g) -47.15 -50.24 -3.09 O2
Sulfur -19.11 -15.16 3.95 S
Reaction step 48.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.88 -4.88 1.000e+00 1.989e+00 9.893e-01
Gypsum -0.17 -4.88 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.037e-02 1.075e-02
S 1.037e-02 1.075e-02
----------------------------Description of solution----------------------------
pH = 6.541 Charge balance
pe = -0.885 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 72 oC) = 3413
Density (g/cm3) = 0.97797
Activity of water = 1.000
Ionic strength = 2.872e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 72.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.150124e+02
Total O = 5.754920e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.423e-07 6.186e-07 -6.129 -6.209 -0.079 -4.05
H+ 3.323e-07 2.875e-07 -6.479 -6.541 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45
Ca 1.037e-02
Ca+2 7.181e-03 3.675e-03 -2.144 -2.435 -0.291 -17.00
CaSO4 3.191e-03 3.212e-03 -2.496 -2.493 0.003 8.55
CaHSO4+ 1.745e-08 1.463e-08 -7.758 -7.835 -0.076 (0)
CaOH+ 2.528e-09 2.120e-09 -8.597 -8.674 -0.076 (0)
H(0) 4.569e-15
H2 2.284e-15 2.300e-15 -14.641 -14.638 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.004 -50.001 0.003 32.87
S(-2) 5.847e-27
HS- 3.118e-27 2.598e-27 -26.506 -26.585 -0.079 21.10
H2S 2.729e-27 2.747e-27 -26.564 -26.561 0.003 37.27
S-2 3.479e-32 1.761e-32 -31.459 -31.754 -0.296 (0)
S(6) 1.037e-02
SO4-2 7.181e-03 3.625e-03 -2.144 -2.441 -0.297 15.11
CaSO4 3.191e-03 3.212e-03 -2.496 -2.493 0.003 8.55
HSO4- 3.950e-07 3.312e-07 -6.403 -6.480 -0.076 36.45
CaHSO4+ 1.745e-08 1.463e-08 -7.758 -7.835 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(345 K, 1 atm)
Anhydrite 0.00 -4.88 -4.88 CaSO4
Gypsum -0.17 -4.88 -4.70 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.13 H2
H2O(g) -0.48 -0.00 0.48 H2O
H2S(g) -25.20 -33.13 -7.93 H2S
O2(g) -46.91 -50.00 -3.09 O2
Sulfur -19.18 -15.25 3.93 S
Reaction step 49.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.89 -4.89 1.000e+00 1.990e+00 9.895e-01
Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.013e-02 1.050e-02
S 1.013e-02 1.050e-02
----------------------------Description of solution----------------------------
pH = 6.532 Charge balance
pe = -0.775 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 73 oC) = 3392
Density (g/cm3) = 0.97736
Activity of water = 1.000
Ionic strength = 2.812e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 73.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.150124e+02
Total O = 5.754820e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.617e-07 6.355e-07 -6.118 -6.197 -0.079 -4.09
H+ 3.390e-07 2.936e-07 -6.470 -6.532 -0.062 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46
Ca 1.013e-02
Ca+2 7.030e-03 3.611e-03 -2.153 -2.442 -0.289 -17.02
CaSO4 3.101e-03 3.121e-03 -2.509 -2.506 0.003 8.57
CaHSO4+ 1.768e-08 1.484e-08 -7.752 -7.828 -0.076 (0)
CaOH+ 2.431e-09 2.041e-09 -8.614 -8.690 -0.076 (0)
H(0) 2.852e-15
H2 1.426e-15 1.435e-15 -14.846 -14.843 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.354 -49.351 0.003 32.91
S(-2) 7.157e-28
HS- 3.792e-28 3.164e-28 -27.421 -27.500 -0.079 21.07
H2S 3.365e-28 3.387e-28 -27.473 -27.470 0.003 37.28
S-2 4.348e-33 2.210e-33 -32.362 -32.656 -0.294 (0)
S(6) 1.013e-02
SO4-2 7.029e-03 3.564e-03 -2.153 -2.448 -0.295 15.00
CaSO4 3.101e-03 3.121e-03 -2.509 -2.506 0.003 8.57
HSO4- 4.072e-07 3.419e-07 -6.390 -6.466 -0.076 36.44
CaHSO4+ 1.768e-08 1.484e-08 -7.752 -7.828 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(346 K, 1 atm)
Anhydrite 0.00 -4.89 -4.89 CaSO4
Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O
H2(g) -11.71 -14.84 -3.13 H2
H2O(g) -0.46 -0.00 0.46 H2O
H2S(g) -26.10 -34.03 -7.93 H2S
O2(g) -46.26 -49.35 -3.09 O2
Sulfur -19.87 -15.96 3.92 S
Reaction step 50.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.91 -4.91 1.000e+00 1.990e+00 9.897e-01
Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.894e-03 1.025e-02
S 9.894e-03 1.025e-02
----------------------------Description of solution----------------------------
pH = 6.523 Charge balance
pe = -0.870 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 74 oC) = 3370
Density (g/cm3) = 0.97674
Activity of water = 1.000
Ionic strength = 2.753e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 74.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.150124e+02
Total O = 5.754722e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.814e-07 6.527e-07 -6.107 -6.185 -0.078 -4.14
H+ 3.458e-07 2.997e-07 -6.461 -6.523 -0.062 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47
Ca 9.894e-03
Ca+2 6.882e-03 3.549e-03 -2.162 -2.450 -0.288 -17.04
CaSO4 3.013e-03 3.032e-03 -2.521 -2.518 0.003 8.58
CaHSO4+ 1.791e-08 1.506e-08 -7.747 -7.822 -0.075 (0)
CaOH+ 2.338e-09 1.965e-09 -8.631 -8.707 -0.075 (0)
H(0) 4.562e-15
H2 2.281e-15 2.295e-15 -14.642 -14.639 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.523 -49.521 0.003 32.95
S(-2) 3.783e-27
HS- 1.991e-27 1.663e-27 -26.701 -26.779 -0.078 21.05
H2S 1.792e-27 1.803e-27 -26.747 -26.744 0.003 37.28
S-2 2.346e-32 1.197e-32 -31.630 -31.922 -0.292 (0)
S(6) 9.894e-03
SO4-2 6.881e-03 3.503e-03 -2.162 -2.456 -0.293 14.89
CaSO4 3.013e-03 3.032e-03 -2.521 -2.518 0.003 8.58
HSO4- 4.198e-07 3.528e-07 -6.377 -6.452 -0.075 36.43
CaHSO4+ 1.791e-08 1.506e-08 -7.747 -7.822 -0.075 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(347 K, 1 atm)
Anhydrite -0.00 -4.91 -4.91 CaSO4
Gypsum -0.19 -4.91 -4.71 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.13 H2
H2O(g) -0.44 -0.00 0.44 H2O
H2S(g) -25.37 -33.30 -7.93 H2S
O2(g) -46.42 -49.52 -3.10 O2
Sulfur -19.34 -15.44 3.90 S
Reaction step 51.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.92 -4.92 1.000e+00 1.990e+00 9.900e-01
Gypsum -0.20 -4.92 -4.72 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.663e-03 1.001e-02
S 9.663e-03 1.001e-02
----------------------------Description of solution----------------------------
pH = 6.515 Charge balance
pe = -0.932 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 3348
Density (g/cm3) = 0.97611
Activity of water = 1.000
Ionic strength = 2.695e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 2.131e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 75.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.150124e+02
Total O = 5.754626e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 8.014e-07 6.702e-07 -6.096 -6.174 -0.078 -4.19
H+ 3.526e-07 3.058e-07 -6.453 -6.515 -0.062 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48
Ca 9.663e-03
Ca+2 6.736e-03 3.488e-03 -2.172 -2.457 -0.286 -17.07
CaSO4 2.927e-03 2.945e-03 -2.534 -2.531 0.003 8.59
CaHSO4+ 1.814e-08 1.527e-08 -7.741 -7.816 -0.075 (0)
CaOH+ 2.249e-09 1.892e-09 -8.648 -8.723 -0.075 (0)
H(0) 6.286e-15
H2 3.143e-15 3.162e-15 -14.503 -14.500 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.564 -49.561 0.003 32.99
S(-2) 1.102e-26
HS- 5.761e-27 4.818e-27 -26.240 -26.317 -0.078 21.02
H2S 5.258e-27 5.291e-27 -26.279 -26.276 0.003 37.28
S-2 6.974e-32 3.574e-32 -31.157 -31.447 -0.290 (0)
S(6) 9.663e-03
SO4-2 6.736e-03 3.444e-03 -2.172 -2.463 -0.291 14.77
CaSO4 2.927e-03 2.945e-03 -2.534 -2.531 0.003 8.59
HSO4- 4.327e-07 3.640e-07 -6.364 -6.439 -0.075 36.42
CaHSO4+ 1.814e-08 1.527e-08 -7.741 -7.816 -0.075 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 1 atm)
Anhydrite -0.00 -4.92 -4.92 CaSO4
Gypsum -0.20 -4.92 -4.72 CaSO4:2H2O
H2(g) -11.37 -14.50 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O
H2S(g) -24.90 -32.83 -7.93 H2S
O2(g) -46.46 -49.56 -3.10 O2
Sulfur -18.99 -15.11 3.88 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-----------
End of run.
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