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iphreeqc/ex2.out
David L Parkhurst 436985c42a 2012-05-17, latest code, databases. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6570 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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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 = -1.336 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) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
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 -17.76
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) 4.849e-15
H2 2.424e-15 2.448e-15 -14.615 -14.611 0.004 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.162 -63.158 0.004 30.40
S(-2) 5.450e-22
HS- 3.382e-22 2.784e-22 -21.471 -21.555 -0.084 20.76
H2S 2.068e-22 2.088e-22 -21.684 -21.680 0.004 37.16
S-2 8.049e-28 3.921e-28 -27.094 -27.407 -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) -11.51 -14.61 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -20.63 -28.62 -7.99 H2S
O2(g) -60.27 -63.16 -2.89 O2
Sulfur -15.10 -10.22 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 -4.23 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 = -1.324 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 = 23
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 -17.71
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) 4.837e-15
H2 2.419e-15 2.442e-15 -14.616 -14.612 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.838 -62.834 0.004 30.48
S(-2) 4.131e-22
HS- 2.562e-22 2.109e-22 -21.591 -21.676 -0.085 20.81
H2S 1.569e-22 1.584e-22 -21.804 -21.800 0.004 37.17
S-2 6.331e-28 3.080e-28 -27.199 -27.511 -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 -4.23 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.51 -14.61 -3.10 H2
H2O(g) -1.48 -0.00 1.48 H2O
H2S(g) -20.74 -28.73 -7.99 H2S
O2(g) -59.93 -62.83 -2.90 O2
Sulfur -15.20 -10.34 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 -0.34 -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 1.517e-02 1.463e-02
S 1.517e-02 1.463e-02
----------------------------Description of solution----------------------------
pH = 7.039 Charge balance
pe = -1.312 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 = 21
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 -17.66
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) 4.838e-15
H2 2.419e-15 2.442e-15 -14.616 -14.612 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.519 -62.515 0.004 30.55
S(-2) 3.169e-22
HS- 1.964e-22 1.616e-22 -21.707 -21.792 -0.085 20.85
H2S 1.205e-22 1.217e-22 -21.919 -21.915 0.004 37.17
S-2 5.039e-28 2.448e-28 -27.298 -27.611 -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 -0.34 -4.58 -4.24 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 -62.51 -2.91 O2
Sulfur -15.30 -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 -0.33 -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 = -1.302 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 = 18
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 -17.62
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) 4.850e-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 -62.204 -62.200 0.004 30.63
S(-2) 2.460e-22
HS- 1.523e-22 1.253e-22 -21.817 -21.902 -0.085 20.89
H2S 9.367e-23 9.458e-23 -22.028 -22.024 0.004 37.18
S-2 4.055e-28 1.967e-28 -27.392 -27.706 -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 -0.33 -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) -20.94 -28.93 -7.99 H2S
O2(g) -59.29 -62.20 -2.91 O2
Sulfur -15.39 -10.58 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 = 10.866 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) = -4.253e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
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 -17.57
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) 2.366e-39
H2 1.183e-39 1.194e-39 -38.927 -38.923 0.004 28.60
O(0) 1.086e-13
O2 5.432e-14 5.484e-14 -13.265 -13.261 0.004 30.70
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.179 -119.264 -0.085 20.93
H2S 0.000e+00 0.000e+00 -119.389 -119.385 0.004 37.18
S-2 0.000e+00 0.000e+00 -124.737 -125.052 -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) -35.81 -38.92 -3.11 H2
H2O(g) -1.40 -0.00 1.40 H2O
H2S(g) -118.29 -126.28 -7.98 H2S
O2(g) -10.34 -13.26 -2.92 O2
Sulfur -88.42 -83.63 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 -4.28 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 = -1.281 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 -17.53
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) 4.888e-15
H2 2.444e-15 2.468e-15 -14.612 -14.608 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.582 -61.578 0.004 30.77
S(-2) 1.504e-22
HS- 9.297e-23 7.639e-23 -22.032 -22.117 -0.085 20.97
H2S 5.748e-23 5.803e-23 -22.241 -22.236 0.004 37.18
S-2 2.664e-28 1.289e-28 -27.574 -27.890 -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 -4.28 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.50 -14.61 -3.11 H2
H2O(g) -1.38 -0.00 1.38 H2O
H2S(g) -21.13 -29.12 -7.98 H2S
O2(g) -58.65 -61.58 -2.93 O2
Sulfur -15.57 -10.80 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 -0.29 -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 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.986 Charge balance
pe = -1.268 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 = 20
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 -17.50
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) 4.842e-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 -61.263 -61.259 0.004 30.84
S(-2) 1.118e-22
HS- 6.902e-23 5.669e-23 -22.161 -22.246 -0.085 21.00
H2S 4.280e-23 4.322e-23 -22.369 -22.364 0.004 37.19
S-2 2.052e-28 9.914e-29 -27.688 -28.004 -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 -0.29 -4.58 -4.29 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.50 -14.61 -3.11 H2
H2O(g) -1.35 -0.00 1.35 H2O
H2S(g) -21.25 -29.23 -7.98 H2S
O2(g) -58.33 -61.26 -2.93 O2
Sulfur -15.67 -10.93 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 -0.28 -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 = -1.256 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 = 20
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 -17.46
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) 4.829e-15
H2 2.414e-15 2.438e-15 -14.617 -14.613 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.951 -60.947 0.004 30.91
S(-2) 8.550e-23
HS- 5.270e-23 4.328e-23 -22.278 -22.364 -0.086 21.03
H2S 3.279e-23 3.311e-23 -22.484 -22.480 0.004 37.19
S-2 1.625e-28 7.842e-29 -27.789 -28.106 -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 -0.28 -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) -21.36 -29.34 -7.98 H2S
O2(g) -58.01 -60.95 -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 -0.27 -4.59 -4.32 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 = -1.244 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 = 17
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 -17.43
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) 4.812e-15
H2 2.406e-15 2.430e-15 -14.619 -14.614 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.641 -60.637 0.004 30.97
S(-2) 6.530e-23
HS- 4.020e-23 3.300e-23 -22.396 -22.481 -0.086 21.06
H2S 2.510e-23 2.535e-23 -22.600 -22.596 0.004 37.19
S-2 1.285e-28 6.195e-29 -27.891 -28.208 -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 -0.27 -4.59 -4.32 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.50 -14.61 -3.12 H2
H2O(g) -1.30 -0.00 1.30 H2O
H2S(g) -21.47 -29.44 -7.97 H2S
O2(g) -57.69 -60.64 -2.95 O2
Sulfur -15.87 -11.17 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 -0.26 -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 1.536e-02 1.481e-02
S 1.536e-02 1.481e-02
----------------------------Description of solution----------------------------
pH = 6.947 Charge balance
pe = -1.234 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 -17.39
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) 4.811e-15
H2 2.406e-15 2.429e-15 -14.619 -14.615 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.336 -60.332 0.004 31.04
S(-2) 5.058e-23
HS- 3.109e-23 2.552e-23 -22.507 -22.593 -0.086 21.09
H2S 1.949e-23 1.968e-23 -22.710 -22.706 0.004 37.20
S-2 1.031e-28 4.962e-29 -27.987 -28.304 -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 -0.26 -4.59 -4.33 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.50 -14.61 -3.12 H2
H2O(g) -1.28 -0.00 1.28 H2O
H2S(g) -21.57 -29.54 -7.97 H2S
O2(g) -57.38 -60.33 -2.95 O2
Sulfur -15.96 -11.28 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 -0.25 -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 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.934 Charge balance
pe = -1.225 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 -17.36
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) 4.856e-15
H2 2.428e-15 2.451e-15 -14.615 -14.611 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.041 -60.037 0.004 31.10
S(-2) 4.076e-23
HS- 2.502e-23 2.052e-23 -22.602 -22.688 -0.086 21.12
H2S 1.574e-23 1.590e-23 -22.803 -22.799 0.004 37.20
S-2 8.595e-29 4.133e-29 -28.066 -28.384 -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 -0.25 -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) -1.26 -0.00 1.26 H2O
H2S(g) -21.65 -29.62 -7.97 H2S
O2(g) -57.08 -60.04 -2.96 O2
Sulfur -16.04 -11.38 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 -17.34
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) 4.809e-15
H2 2.404e-15 2.428e-15 -14.619 -14.615 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.731 -59.727 0.004 31.16
S(-2) 3.049e-23
HS- 1.868e-23 1.532e-23 -22.729 -22.815 -0.086 21.14
H2S 1.181e-23 1.192e-23 -22.928 -22.924 0.004 37.20
S-2 6.654e-29 3.196e-29 -28.177 -28.495 -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 -14.61 -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 -59.73 -2.96 O2
Sulfur -16.14 -11.50 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 -0.22 -4.59 -4.37 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 = -1.202 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) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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 -17.31
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) 4.815e-15
H2 2.407e-15 2.431e-15 -14.618 -14.614 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.433 -59.429 0.004 31.22
S(-2) 2.387e-23
HS- 1.460e-23 1.197e-23 -22.836 -22.922 -0.086 21.17
H2S 9.268e-24 9.358e-24 -23.033 -23.029 0.004 37.20
S-2 5.389e-29 2.586e-29 -28.268 -28.587 -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 -0.22 -4.59 -4.37 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) -21.86 -29.83 -7.97 H2S
O2(g) -56.46 -59.43 -2.97 O2
Sulfur -16.23 -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 -0.21 -4.59 -4.38 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-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 = -1.193 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) = -2.098e-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 -17.29
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) 4.841e-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 -59.141 -59.136 0.004 31.28
S(-2) 1.902e-23
HS- 1.162e-23 9.520e-24 -22.935 -23.021 -0.086 21.19
H2S 7.408e-24 7.480e-24 -23.130 -23.126 0.004 37.21
S-2 4.443e-29 2.130e-29 -28.352 -28.672 -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 -0.21 -4.59 -4.38 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) -21.95 -29.92 -7.97 H2S
O2(g) -56.16 -59.14 -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 -0.20 -4.60 -4.39 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 = -1.188 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) = -2.113e-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 -17.26
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) 4.943e-15
H2 2.472e-15 2.496e-15 -14.607 -14.603 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.863 -58.859 0.004 31.34
S(-2) 1.615e-23
HS- 9.845e-24 8.067e-24 -23.007 -23.093 -0.087 21.21
H2S 6.309e-24 6.370e-24 -23.200 -23.196 0.004 37.21
S-2 3.902e-29 1.869e-29 -28.409 -28.728 -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 -0.20 -4.60 -4.39 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.48 -14.60 -3.13 H2
H2O(g) -1.16 -0.00 1.16 H2O
H2S(g) -22.01 -29.98 -7.96 H2S
O2(g) -55.88 -58.86 -2.98 O2
Sulfur -16.37 -11.80 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 -0.19 -4.60 -4.41 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 = -1.171 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) = -2.149e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
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 -17.24
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) 4.805e-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 -58.545 -58.541 0.004 31.40
S(-2) 1.127e-23
HS- 6.857e-24 5.617e-24 -23.164 -23.251 -0.087 21.23
H2S 4.416e-24 4.459e-24 -23.355 -23.351 0.004 37.21
S-2 2.816e-29 1.347e-29 -28.550 -28.871 -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 -0.19 -4.60 -4.41 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.49 -14.62 -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 -16.50 -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 -0.18 -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 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.861 Charge balance
pe = -1.164 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) = -2.161e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
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 -17.23
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) 4.859e-15
H2 2.429e-15 2.453e-15 -14.615 -14.610 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.263 -58.259 0.004 31.46
S(-2) 9.232e-24
HS- 5.604e-24 4.590e-24 -23.251 -23.338 -0.087 21.25
H2S 3.628e-24 3.663e-24 -23.440 -23.436 0.004 37.22
S-2 2.385e-29 1.140e-29 -28.623 -28.943 -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 -0.18 -4.60 -4.42 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 -12.04 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 -0.17 -4.60 -4.43 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-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) = 0.99348
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) = -2.148e-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 -17.21
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) 4.852e-15
H2 2.426e-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) 7.198e-24
HS- 4.360e-24 3.570e-24 -23.360 -23.447 -0.087 21.26
H2S 2.838e-24 2.865e-24 -23.547 -23.543 0.004 37.22
S-2 1.922e-29 9.176e-30 -28.716 -29.037 -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 -0.17 -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) -1.09 -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 -0.16 -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 1.539e-02 1.484e-02
S 1.539e-02 1.484e-02
----------------------------Description of solution----------------------------
pH = 6.838 Charge balance
pe = -1.142 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) = -2.158e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
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 -17.20
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) 4.793e-15
H2 2.396e-15 2.419e-15 -14.620 -14.616 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.674 -57.670 0.004 31.57
S(-2) 5.383e-24
HS- 3.254e-24 2.664e-24 -23.488 -23.575 -0.087 21.27
H2S 2.129e-24 2.150e-24 -23.672 -23.668 0.004 37.22
S-2 1.486e-29 7.087e-30 -28.828 -29.150 -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 -0.16 -4.60 -4.45 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.49 -14.62 -3.13 H2
H2O(g) -1.07 -0.00 1.07 H2O
H2S(g) -22.46 -30.41 -7.96 H2S
O2(g) -54.67 -57.67 -3.00 O2
Sulfur -16.76 -12.27 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 -0.15 -4.61 -4.46 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) = -2.167e-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 -17.18
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) 4.816e-15
H2 2.408e-15 2.431e-15 -14.618 -14.614 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.392 -57.388 0.004 31.62
S(-2) 4.314e-24
HS- 2.602e-24 2.129e-24 -23.585 -23.672 -0.087 21.29
H2S 1.712e-24 1.729e-24 -23.766 -23.762 0.004 37.22
S-2 1.231e-29 5.865e-30 -28.910 -29.232 -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 -0.15 -4.61 -4.46 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 -12.38 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 -0.14 -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 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.815 Charge balance
pe = -1.126 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 45 oC) = 3171
Density (g/cm3) = 0.99225
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) = -2.175e-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 -17.17
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) 4.864e-15
H2 2.432e-15 2.455e-15 -14.614 -14.610 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.116 -57.112 0.004 31.67
S(-2) 3.534e-24
HS- 2.127e-24 1.740e-24 -23.672 -23.759 -0.087 21.30
H2S 1.407e-24 1.421e-24 -23.852 -23.847 0.004 37.23
S-2 1.042e-29 4.960e-30 -28.982 -29.305 -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 -0.14 -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) -1.03 -0.00 1.03 H2O
H2S(g) -22.62 -30.57 -7.95 H2S
O2(g) -54.10 -57.11 -3.01 O2
Sulfur -16.91 -12.47 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 -0.12 -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 1.535e-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) = -2.183e-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 -17.16
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) 4.804e-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) 2.651e-24
HS- 1.591e-24 1.302e-24 -23.798 -23.886 -0.087 21.31
H2S 1.059e-24 1.070e-24 -23.975 -23.971 0.004 37.23
S-2 8.073e-30 3.841e-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 -0.12 -4.61 -4.49 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 -0.11 -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 1.533e-02 1.479e-02
S 1.533e-02 1.479e-02
----------------------------Description of solution----------------------------
pH = 6.793 Charge balance
pe = -1.108 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 47 oC) = 3269
Density (g/cm3) = 0.99139
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) = -2.190e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
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 -17.15
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) 4.864e-15
H2 2.432e-15 2.455e-15 -14.614 -14.610 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.553 -56.549 0.004 31.77
S(-2) 2.199e-24
HS- 1.317e-24 1.077e-24 -23.880 -23.968 -0.087 21.32
H2S 8.821e-25 8.905e-25 -24.054 -24.050 0.004 37.23
S-2 6.919e-30 3.289e-30 -29.160 -29.483 -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 -0.11 -4.61 -4.50 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) -22.81 -30.76 -7.95 H2S
O2(g) -53.53 -56.55 -3.02 O2
Sulfur -17.08 -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 -0.10 -4.62 -4.51 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 = -1.098 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) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
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 -17.15
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) 4.839e-15
H2 2.419e-15 2.442e-15 -14.616 -14.612 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.269 -56.265 0.004 31.83
S(-2) 1.702e-24
HS- 1.017e-24 8.313e-25 -23.993 -24.080 -0.087 21.32
H2S 6.853e-25 6.918e-25 -24.164 -24.160 0.004 37.23
S-2 5.532e-30 2.628e-30 -29.257 -29.580 -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 -0.10 -4.62 -4.51 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) -22.91 -30.86 -7.95 H2S
O2(g) -53.24 -56.26 -3.02 O2
Sulfur -17.17 -12.79 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 -0.09 -4.62 -4.53 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-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 = -1.088 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) = -2.202e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
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 -17.14
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) 4.823e-15
H2 2.412e-15 2.435e-15 -14.618 -14.614 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.989 -55.985 0.004 31.88
S(-2) 1.329e-24
HS- 7.921e-25 6.476e-25 -24.101 -24.189 -0.088 21.33
H2S 5.372e-25 5.424e-25 -24.270 -24.266 0.004 37.23
S-2 4.463e-30 2.118e-30 -29.350 -29.674 -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 -0.09 -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) -0.94 -0.00 0.94 H2O
H2S(g) -23.01 -30.96 -7.95 H2S
O2(g) -52.96 -55.98 -3.03 O2
Sulfur -17.26 -12.90 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 -0.08 -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 1.526e-02 1.472e-02
S 1.526e-02 1.472e-02
----------------------------Description of solution----------------------------
pH = 6.761 Charge balance
pe = -1.152 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 -17.14
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) 6.740e-15
H2 3.370e-15 3.402e-15 -14.472 -14.468 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.004 -56.000 0.004 31.92
S(-2) 4.014e-24
HS- 2.386e-24 1.950e-24 -23.622 -23.710 -0.088 21.33
H2S 1.629e-24 1.644e-24 -23.788 -23.784 0.004 37.24
S-2 1.392e-29 6.602e-30 -28.856 -29.180 -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 -0.08 -4.62 -4.54 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -11.33 -14.47 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -22.52 -30.47 -7.95 H2S
O2(g) -52.97 -56.00 -3.03 O2
Sulfur -16.91 -12.57 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 -0.07 -4.62 -4.55 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 = -1.071 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) = -2.206e-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 -17.14
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) 4.816e-15
H2 2.408e-15 2.431e-15 -14.618 -14.614 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.438 -55.434 0.004 31.97
S(-2) 8.303e-25
HS- 4.922e-25 4.022e-25 -24.308 -24.396 -0.088 21.34
H2S 3.382e-25 3.414e-25 -24.471 -24.467 0.004 37.24
S-2 2.973e-30 1.409e-30 -29.527 -29.851 -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 -0.07 -4.62 -4.55 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.14 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -23.20 -31.15 -7.95 H2S
O2(g) -52.40 -55.43 -3.03 O2
Sulfur -17.43 -13.11 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 -0.06 -4.63 -4.57 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 = -1.063 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) = -2.207e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
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 -17.13
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) 4.821e-15
H2 2.411e-15 2.433e-15 -14.618 -14.614 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -55.167 -55.163 0.004 32.02
S(-2) 6.622e-25
HS- 3.914e-25 3.198e-25 -24.407 -24.495 -0.088 21.34
H2S 2.708e-25 2.733e-25 -24.567 -24.563 0.004 37.24
S-2 2.448e-30 1.160e-30 -29.611 -29.936 -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 -0.06 -4.63 -4.57 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) -23.29 -31.24 -7.94 H2S
O2(g) -52.13 -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 -0.05 -4.63 -4.58 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-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 = -1.055 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 53 oC) = 3554
Density (g/cm3) = 0.98865
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) = -2.207e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
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 -17.14
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) 4.837e-15
H2 2.419e-15 2.441e-15 -14.616 -14.612 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -54.899 -54.895 0.004 32.07
S(-2) 5.333e-25
HS- 3.144e-25 2.568e-25 -24.503 -24.590 -0.088 21.34
H2S 2.189e-25 2.210e-25 -24.660 -24.656 0.004 37.24
S-2 2.036e-30 9.636e-31 -29.691 -30.016 -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 -0.05 -4.63 -4.58 CaSO4
Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -11.47 -14.61 -3.14 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -23.38 -31.32 -7.94 H2S
O2(g) -51.85 -54.90 -3.04 O2
Sulfur -17.59 -13.30 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 -0.04 -4.63 -4.59 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 = 9.294 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 54 oC) = 3600
Density (g/cm3) = 0.98817
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) = -3.538e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 54
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 -17.14
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) 1.007e-35
H2 5.036e-36 5.084e-36 -35.298 -35.294 0.004 28.59
O(0) 1.081e-13
O2 5.403e-14 5.453e-14 -13.267 -13.263 0.004 32.11
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.329 -107.417 -0.088 21.34
H2S 0.000e+00 0.000e+00 -107.483 -107.479 0.004 37.24
S-2 0.000e+00 0.000e+00 -112.502 -112.827 -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 -0.04 -4.63 -4.59 CaSO4
Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -32.16 -35.29 -3.14 H2
H2O(g) -0.83 -0.00 0.83 H2O
H2S(g) -106.20 -114.14 -7.94 H2S
O2(g) -10.22 -13.26 -3.05 O2
Sulfur -79.71 -75.45 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 -0.03 -4.64 -4.61 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 = -1.040 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 = 32
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 -17.14
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) 4.862e-15
H2 2.431e-15 2.454e-15 -14.614 -14.610 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -54.367 -54.363 0.004 32.16
S(-2) 3.452e-25
HS- 2.024e-25 1.653e-25 -24.694 -24.782 -0.088 21.34
H2S 1.429e-25 1.442e-25 -24.845 -24.841 0.004 37.25
S-2 1.404e-30 6.639e-31 -29.853 -30.178 -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 -0.03 -4.64 -4.61 CaSO4
Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -11.47 -14.61 -3.14 H2
H2O(g) -0.81 -0.00 0.81 H2O
H2S(g) -23.55 -31.49 -7.94 H2S
O2(g) -51.31 -54.36 -3.05 O2
Sulfur -17.74 -13.50 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 -0.02 -4.64 -4.62 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.855e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.506e-02 1.453e-02
S 1.506e-02 1.453e-02
----------------------------Description of solution----------------------------
pH = 6.702 Charge balance
pe = -1.033 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 56 oC) = 3691
Density (g/cm3) = 0.98719
Activity of water = 1.000
Ionic strength = 4.030e-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) = 56.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.070705e+02
Total O = 5.359339e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.771e-07 3.895e-07 -6.321 -6.409 -0.088 -3.50
H+ 2.324e-07 1.988e-07 -6.634 -6.702 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29
Ca 1.506e-02
Ca+2 1.008e-02 4.834e-03 -1.997 -2.316 -0.319 -17.15
CaSO4 4.987e-03 5.034e-03 -2.302 -2.298 0.004 8.31
CaHSO4+ 1.369e-08 1.129e-08 -7.863 -7.947 -0.084 (0)
CaOH+ 4.894e-09 4.033e-09 -8.310 -8.394 -0.084 (0)
H(0) 4.873e-15
H2 2.437e-15 2.459e-15 -14.613 -14.609 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -54.104 -54.100 0.004 32.20
S(-2) 2.779e-25
HS- 1.624e-25 1.326e-25 -24.789 -24.877 -0.088 21.33
H2S 1.155e-25 1.166e-25 -24.937 -24.933 0.004 37.25
S-2 1.167e-30 5.513e-31 -29.933 -30.259 -0.326 (0)
S(6) 1.506e-02
SO4-2 1.008e-02 4.743e-03 -1.997 -2.324 -0.327 16.36
CaSO4 4.987e-03 5.034e-03 -2.302 -2.298 0.004 8.31
HSO4- 2.356e-07 1.942e-07 -6.628 -6.712 -0.084 36.45
CaHSO4+ 1.369e-08 1.129e-08 -7.863 -7.947 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(329 K, 1 atm)
Anhydrite -0.02 -4.64 -4.62 CaSO4
Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -11.47 -14.61 -3.14 H2
H2O(g) -0.79 -0.00 0.79 H2O
H2S(g) -23.64 -31.58 -7.94 H2S
O2(g) -51.05 -54.10 -3.05 O2
Sulfur -17.82 -13.60 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 -0.01 -4.64 -4.64 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.64 -4.64 1.000e+00 1.986e+00 9.855e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.502e-02 1.449e-02
S 1.502e-02 1.449e-02
----------------------------Description of solution----------------------------
pH = 6.692 Charge balance
pe = -1.022 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 57 oC) = 3736
Density (g/cm3) = 0.98669
Activity of water = 1.000
Ionic strength = 4.017e-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) = 57.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.070704e+02
Total O = 5.359315e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.936e-07 4.030e-07 -6.307 -6.395 -0.088 -3.52
H+ 2.376e-07 2.032e-07 -6.624 -6.692 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30
Ca 1.502e-02
Ca+2 1.004e-02 4.816e-03 -1.998 -2.317 -0.319 -17.15
CaSO4 4.979e-03 5.026e-03 -2.303 -2.299 0.004 8.32
CaHSO4+ 1.426e-08 1.175e-08 -7.846 -7.930 -0.084 (0)
CaOH+ 4.770e-09 3.931e-09 -8.321 -8.406 -0.084 (0)
H(0) 4.815e-15
H2 2.408e-15 2.430e-15 -14.618 -14.614 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -53.829 -53.825 0.004 32.25
S(-2) 2.116e-25
HS- 1.233e-25 1.006e-25 -24.909 -24.997 -0.088 21.33
H2S 8.830e-26 8.912e-26 -25.054 -25.050 0.004 37.25
S-2 9.168e-31 4.330e-31 -30.038 -30.364 -0.326 (0)
S(6) 1.502e-02
SO4-2 1.004e-02 4.725e-03 -1.998 -2.326 -0.327 16.32
CaSO4 4.979e-03 5.026e-03 -2.303 -2.299 0.004 8.32
HSO4- 2.463e-07 2.030e-07 -6.608 -6.693 -0.084 36.46
CaHSO4+ 1.426e-08 1.175e-08 -7.846 -7.930 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(330 K, 1 atm)
Anhydrite -0.01 -4.64 -4.64 CaSO4
Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -11.48 -14.61 -3.14 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -23.75 -31.69 -7.94 H2S
O2(g) -50.77 -53.83 -3.06 O2
Sulfur -17.92 -13.71 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 -4.65 -4.65 1.000e+00 1.985e+00 9.846e-01
Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.489e-02 1.543e-02
S 1.489e-02 1.543e-02
----------------------------Description of solution----------------------------
pH = 6.682 Charge balance
pe = -0.999 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 58 oC) = 3763
Density (g/cm3) = 0.98617
Activity of water = 1.000
Ionic strength = 3.983e-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) = -2.268e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756793e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.100e-07 4.165e-07 -6.292 -6.380 -0.088 -3.54
H+ 2.430e-07 2.079e-07 -6.614 -6.682 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31
Ca 1.489e-02
Ca+2 9.958e-03 4.779e-03 -2.002 -2.321 -0.319 -17.16
CaSO4 4.934e-03 4.980e-03 -2.307 -2.303 0.004 8.34
CaHSO4+ 1.475e-08 1.216e-08 -7.831 -7.915 -0.084 (0)
CaOH+ 4.627e-09 3.814e-09 -8.335 -8.419 -0.084 (0)
H(0) 4.479e-15
H2 2.239e-15 2.260e-15 -14.650 -14.646 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -53.504 -53.500 0.004 32.29
S(-2) 1.263e-25
HS- 7.331e-26 5.987e-26 -25.135 -25.223 -0.088 21.32
H2S 5.297e-26 5.346e-26 -25.276 -25.272 0.004 37.25
S-2 5.633e-31 2.662e-31 -30.249 -30.575 -0.325 (0)
S(6) 1.489e-02
SO4-2 9.958e-03 4.689e-03 -2.002 -2.329 -0.327 16.27
CaSO4 4.934e-03 4.980e-03 -2.307 -2.303 0.004 8.34
HSO4- 2.567e-07 2.116e-07 -6.591 -6.675 -0.084 36.47
CaHSO4+ 1.475e-08 1.216e-08 -7.831 -7.915 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(331 K, 1 atm)
Anhydrite -0.00 -4.65 -4.65 CaSO4
Gypsum -0.00 -4.65 -4.65 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.75 -0.00 0.75 H2O
H2S(g) -23.97 -31.91 -7.94 H2S
O2(g) -50.44 -53.50 -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 -4.66 -4.66 1.000e+00 1.985e+00 9.849e-01
Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.457e-02 1.509e-02
S 1.457e-02 1.509e-02
----------------------------Description of solution----------------------------
pH = 6.672 Charge balance
pe = -0.990 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 59 oC) = 3752
Density (g/cm3) = 0.98562
Activity of water = 1.000
Ionic strength = 3.904e-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) = -2.259e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756659e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.251e-07 4.294e-07 -6.280 -6.367 -0.087 -3.57
H+ 2.488e-07 2.130e-07 -6.604 -6.672 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31
Ca 1.457e-02
Ca+2 9.760e-03 4.702e-03 -2.011 -2.328 -0.317 -17.18
CaSO4 4.809e-03 4.852e-03 -2.318 -2.314 0.004 8.36
CaHSO4+ 1.501e-08 1.239e-08 -7.824 -7.907 -0.083 (0)
CaOH+ 4.439e-09 3.662e-09 -8.353 -8.436 -0.083 (0)
H(0) 4.478e-15
H2 2.239e-15 2.259e-15 -14.650 -14.646 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -53.243 -53.239 0.004 32.34
S(-2) 1.002e-25
HS- 5.785e-26 4.730e-26 -25.238 -25.325 -0.087 21.32
H2S 4.231e-26 4.269e-26 -25.374 -25.370 0.004 37.25
S-2 4.571e-31 2.170e-31 -30.340 -30.664 -0.324 (0)
S(6) 1.457e-02
SO4-2 9.760e-03 4.616e-03 -2.011 -2.336 -0.325 16.21
CaSO4 4.809e-03 4.852e-03 -2.318 -2.314 0.004 8.36
HSO4- 2.656e-07 2.191e-07 -6.576 -6.659 -0.083 36.48
CaHSO4+ 1.501e-08 1.239e-08 -7.824 -7.907 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(332 K, 1 atm)
Anhydrite -0.00 -4.66 -4.66 CaSO4
Gypsum -0.01 -4.66 -4.65 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.73 -0.00 0.73 H2O
H2S(g) -24.06 -32.00 -7.94 H2S
O2(g) -50.18 -53.24 -3.06 O2
Sulfur -18.17 -14.01 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 -4.68 -4.68 1.000e+00 1.985e+00 9.852e-01
Gypsum -0.02 -4.68 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.425e-02 1.477e-02
S 1.425e-02 1.477e-02
----------------------------Description of solution----------------------------
pH = 6.661 Charge balance
pe = -0.982 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 60 oC) = 3740
Density (g/cm3) = 0.98507
Activity of water = 1.000
Ionic strength = 3.827e-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) = -2.251e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756528e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.406e-07 4.426e-07 -6.267 -6.354 -0.087 -3.59
H+ 2.547e-07 2.181e-07 -6.594 -6.661 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32
Ca 1.425e-02
Ca+2 9.566e-03 4.626e-03 -2.019 -2.335 -0.316 -17.19
CaSO4 4.685e-03 4.727e-03 -2.329 -2.325 0.004 8.37
CaHSO4+ 1.528e-08 1.262e-08 -7.816 -7.899 -0.083 (0)
CaOH+ 4.259e-09 3.518e-09 -8.371 -8.454 -0.083 (0)
H(0) 4.508e-15
H2 2.254e-15 2.274e-15 -14.647 -14.643 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.989 -52.985 0.004 32.38
S(-2) 8.166e-26
HS- 4.692e-26 3.842e-26 -25.329 -25.415 -0.087 21.31
H2S 3.474e-26 3.505e-26 -25.459 -25.455 0.004 37.26
S-2 3.814e-31 1.818e-31 -30.419 -30.740 -0.322 (0)
S(6) 1.425e-02
SO4-2 9.566e-03 4.543e-03 -2.019 -2.343 -0.323 16.15
CaSO4 4.685e-03 4.727e-03 -2.329 -2.325 0.004 8.37
HSO4- 2.747e-07 2.269e-07 -6.561 -6.644 -0.083 36.48
CaHSO4+ 1.528e-08 1.262e-08 -7.816 -7.899 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(333 K, 1 atm)
Anhydrite 0.00 -4.68 -4.68 CaSO4
Gypsum -0.02 -4.68 -4.65 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.14 H2
H2O(g) -0.71 -0.00 0.71 H2O
H2S(g) -24.14 -32.08 -7.94 H2S
O2(g) -49.92 -52.99 -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 -4.69 -4.69 1.000e+00 1.986e+00 9.856e-01
Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.394e-02 1.444e-02
S 1.394e-02 1.444e-02
----------------------------Description of solution----------------------------
pH = 6.651 Charge balance
pe = -0.973 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 61 oC) = 3727
Density (g/cm3) = 0.98451
Activity of water = 1.000
Ionic strength = 3.750e-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) = -2.244e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756399e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.563e-07 4.560e-07 -6.255 -6.341 -0.086 -3.62
H+ 2.606e-07 2.234e-07 -6.584 -6.651 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33
Ca 1.394e-02
Ca+2 9.376e-03 4.551e-03 -2.028 -2.342 -0.314 -17.21
CaSO4 4.565e-03 4.604e-03 -2.341 -2.337 0.004 8.39
CaHSO4+ 1.554e-08 1.285e-08 -7.808 -7.891 -0.083 (0)
CaOH+ 4.088e-09 3.380e-09 -8.389 -8.471 -0.083 (0)
H(0) 4.490e-15
H2 2.245e-15 2.265e-15 -14.649 -14.645 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.728 -52.724 0.004 32.42
S(-2) 6.395e-26
HS- 3.655e-26 2.996e-26 -25.437 -25.523 -0.086 21.29
H2S 2.740e-26 2.763e-26 -25.562 -25.559 0.004 37.26
S-2 3.056e-31 1.462e-31 -30.515 -30.835 -0.320 (0)
S(6) 1.394e-02
SO4-2 9.375e-03 4.471e-03 -2.028 -2.350 -0.322 16.08
CaSO4 4.565e-03 4.604e-03 -2.341 -2.337 0.004 8.39
HSO4- 2.841e-07 2.349e-07 -6.547 -6.629 -0.083 36.48
CaHSO4+ 1.554e-08 1.285e-08 -7.808 -7.891 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(334 K, 1 atm)
Anhydrite -0.00 -4.69 -4.69 CaSO4
Gypsum -0.03 -4.69 -4.66 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.69 -0.00 0.69 H2O
H2S(g) -24.24 -32.17 -7.94 H2S
O2(g) -49.66 -52.72 -3.07 O2
Sulfur -18.33 -14.20 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 -4.71 -4.71 1.000e+00 1.986e+00 9.859e-01
Gypsum -0.04 -4.71 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.363e-02 1.413e-02
S 1.363e-02 1.413e-02
----------------------------Description of solution----------------------------
pH = 6.641 Charge balance
pe = -0.963 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 62 oC) = 3713
Density (g/cm3) = 0.98395
Activity of water = 1.000
Ionic strength = 3.675e-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) = -2.238e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756272e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.724e-07 4.698e-07 -6.242 -6.328 -0.086 -3.65
H+ 2.666e-07 2.287e-07 -6.574 -6.641 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34
Ca 1.363e-02
Ca+2 9.188e-03 4.477e-03 -2.037 -2.349 -0.312 -17.23
CaSO4 4.447e-03 4.484e-03 -2.352 -2.348 0.004 8.41
CaHSO4+ 1.581e-08 1.308e-08 -7.801 -7.883 -0.082 (0)
CaOH+ 3.924e-09 3.248e-09 -8.406 -8.488 -0.082 (0)
H(0) 4.469e-15
H2 2.234e-15 2.253e-15 -14.651 -14.647 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.467 -52.463 0.004 32.47
S(-2) 4.995e-26
HS- 2.840e-26 2.331e-26 -25.547 -25.633 -0.086 21.28
H2S 2.155e-26 2.173e-26 -25.667 -25.663 0.004 37.26
S-2 2.441e-31 1.173e-31 -30.612 -30.931 -0.318 (0)
S(6) 1.363e-02
SO4-2 9.188e-03 4.400e-03 -2.037 -2.357 -0.320 16.01
CaSO4 4.447e-03 4.484e-03 -2.352 -2.348 0.004 8.41
HSO4- 2.937e-07 2.431e-07 -6.532 -6.614 -0.082 36.49
CaHSO4+ 1.581e-08 1.308e-08 -7.801 -7.883 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(335 K, 1 atm)
Anhydrite -0.00 -4.71 -4.71 CaSO4
Gypsum -0.04 -4.71 -4.66 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.67 -0.00 0.67 H2O
H2S(g) -24.34 -32.27 -7.94 H2S
O2(g) -49.39 -52.46 -3.07 O2
Sulfur -18.42 -14.31 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 -4.72 -4.72 1.000e+00 1.986e+00 9.862e-01
Gypsum -0.05 -4.72 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.334e-02 1.382e-02
S 1.334e-02 1.382e-02
----------------------------Description of solution----------------------------
pH = 6.631 Charge balance
pe = -0.956 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 3699
Density (g/cm3) = 0.98338
Activity of water = 1.000
Ionic strength = 3.602e-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) = -2.232e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756148e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.888e-07 4.838e-07 -6.230 -6.315 -0.085 -3.68
H+ 2.727e-07 2.341e-07 -6.564 -6.631 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35
Ca 1.334e-02
Ca+2 9.004e-03 4.404e-03 -2.046 -2.356 -0.311 -17.25
CaSO4 4.331e-03 4.367e-03 -2.363 -2.360 0.004 8.42
CaHSO4+ 1.608e-08 1.332e-08 -7.794 -7.876 -0.082 (0)
CaOH+ 3.768e-09 3.122e-09 -8.424 -8.506 -0.082 (0)
H(0) 4.491e-15
H2 2.246e-15 2.264e-15 -14.649 -14.645 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.217 -52.213 0.004 32.51
S(-2) 4.064e-26
HS- 2.298e-26 1.888e-26 -25.639 -25.724 -0.085 21.27
H2S 1.766e-26 1.781e-26 -25.753 -25.749 0.004 37.26
S-2 2.032e-31 9.802e-32 -30.692 -31.009 -0.317 (0)
S(6) 1.334e-02
SO4-2 9.004e-03 4.330e-03 -2.046 -2.364 -0.318 15.94
CaSO4 4.331e-03 4.367e-03 -2.363 -2.360 0.004 8.42
HSO4- 3.036e-07 2.515e-07 -6.518 -6.599 -0.082 36.49
CaHSO4+ 1.608e-08 1.332e-08 -7.794 -7.876 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.00 -4.72 -4.72 CaSO4
Gypsum -0.05 -4.72 -4.67 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -24.42 -32.35 -7.94 H2S
O2(g) -49.14 -52.21 -3.07 O2
Sulfur -18.49 -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 -4.73 -4.73 1.000e+00 1.986e+00 9.865e-01
Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.304e-02 1.351e-02
S 1.304e-02 1.351e-02
----------------------------Description of solution----------------------------
pH = 6.621 Charge balance
pe = -0.949 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 64 oC) = 3684
Density (g/cm3) = 0.98280
Activity of water = 1.000
Ionic strength = 3.530e-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) = -2.227e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.756026e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.055e-07 4.981e-07 -6.218 -6.303 -0.085 -3.72
H+ 2.788e-07 2.395e-07 -6.555 -6.621 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36
Ca 1.304e-02
Ca+2 8.824e-03 4.333e-03 -2.054 -2.363 -0.309 -17.27
CaSO4 4.218e-03 4.252e-03 -2.375 -2.371 0.004 8.44
CaHSO4+ 1.634e-08 1.355e-08 -7.787 -7.868 -0.081 (0)
CaOH+ 3.618e-09 3.001e-09 -8.441 -8.523 -0.081 (0)
H(0) 4.516e-15
H2 2.258e-15 2.276e-15 -14.646 -14.643 0.004 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.968 -51.964 0.004 32.55
S(-2) 3.315e-26
HS- 1.864e-26 1.534e-26 -25.730 -25.814 -0.085 21.25
H2S 1.451e-26 1.462e-26 -25.838 -25.835 0.004 37.26
S-2 1.695e-31 8.210e-32 -30.771 -31.086 -0.315 (0)
S(6) 1.304e-02
SO4-2 8.824e-03 4.261e-03 -2.054 -2.370 -0.316 15.87
CaSO4 4.218e-03 4.252e-03 -2.375 -2.371 0.004 8.44
HSO4- 3.137e-07 2.602e-07 -6.503 -6.585 -0.081 36.49
CaHSO4+ 1.634e-08 1.355e-08 -7.787 -7.868 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(337 K, 1 atm)
Anhydrite -0.00 -4.73 -4.73 CaSO4
Gypsum -0.06 -4.73 -4.67 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.14 H2
H2O(g) -0.63 -0.00 0.63 H2O
H2S(g) -24.50 -32.43 -7.93 H2S
O2(g) -48.89 -51.96 -3.08 O2
Sulfur -18.57 -14.49 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 -4.75 -4.75 1.000e+00 1.987e+00 9.868e-01
Gypsum -0.08 -4.75 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.275e-02 1.321e-02
S 1.275e-02 1.321e-02
----------------------------Description of solution----------------------------
pH = 6.611 Charge balance
pe = -0.939 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 65 oC) = 3669
Density (g/cm3) = 0.98223
Activity of water = 1.000
Ionic strength = 3.459e-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) = -2.223e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755907e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.226e-07 5.128e-07 -6.206 -6.290 -0.084 -3.75
H+ 2.850e-07 2.450e-07 -6.545 -6.611 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.37
Ca 1.275e-02
Ca+2 8.647e-03 4.262e-03 -2.063 -2.370 -0.307 -17.29
CaSO4 4.107e-03 4.140e-03 -2.386 -2.383 0.003 8.45
CaHSO4+ 1.661e-08 1.379e-08 -7.780 -7.860 -0.081 (0)
CaOH+ 3.476e-09 2.886e-09 -8.459 -8.540 -0.081 (0)
H(0) 4.488e-15
H2 2.244e-15 2.262e-15 -14.649 -14.646 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.711 -51.707 0.003 32.59
S(-2) 2.585e-26
HS- 1.445e-26 1.191e-26 -25.840 -25.924 -0.084 21.24
H2S 1.139e-26 1.148e-26 -25.943 -25.940 0.003 37.26
S-2 1.351e-31 6.572e-32 -30.869 -31.182 -0.313 (0)
S(6) 1.275e-02
SO4-2 8.646e-03 4.193e-03 -2.063 -2.378 -0.314 15.79
CaSO4 4.107e-03 4.140e-03 -2.386 -2.383 0.003 8.45
HSO4- 3.242e-07 2.691e-07 -6.489 -6.570 -0.081 36.49
CaHSO4+ 1.661e-08 1.379e-08 -7.780 -7.860 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(338 K, 1 atm)
Anhydrite -0.00 -4.75 -4.75 CaSO4
Gypsum -0.08 -4.75 -4.67 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.61 -0.00 0.61 H2O
H2S(g) -24.60 -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 -4.76 -4.76 1.000e+00 1.987e+00 9.871e-01
Gypsum -0.09 -4.76 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.247e-02 1.292e-02
S 1.247e-02 1.292e-02
----------------------------Description of solution----------------------------
pH = 6.601 Charge balance
pe = -0.932 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 66 oC) = 3653
Density (g/cm3) = 0.98164
Activity of water = 1.000
Ionic strength = 3.389e-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) = -2.220e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755790e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.399e-07 5.277e-07 -6.194 -6.278 -0.084 -3.79
H+ 2.913e-07 2.506e-07 -6.536 -6.601 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.38
Ca 1.247e-02
Ca+2 8.472e-03 4.192e-03 -2.072 -2.378 -0.306 -17.31
CaSO4 3.998e-03 4.030e-03 -2.398 -2.395 0.003 8.47
CaHSO4+ 1.688e-08 1.403e-08 -7.773 -7.853 -0.080 (0)
CaOH+ 3.340e-09 2.776e-09 -8.476 -8.557 -0.080 (0)
H(0) 4.510e-15
H2 2.255e-15 2.273e-15 -14.647 -14.643 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.465 -51.461 0.003 32.63
S(-2) 2.109e-26
HS- 1.173e-26 9.671e-27 -25.931 -26.015 -0.084 21.22
H2S 9.363e-27 9.436e-27 -26.029 -26.025 0.003 37.27
S-2 1.127e-31 5.505e-32 -30.948 -31.259 -0.311 (0)
S(6) 1.247e-02
SO4-2 8.472e-03 4.125e-03 -2.072 -2.385 -0.313 15.70
CaSO4 3.998e-03 4.030e-03 -2.398 -2.395 0.003 8.47
HSO4- 3.349e-07 2.783e-07 -6.475 -6.555 -0.080 36.49
CaHSO4+ 1.688e-08 1.403e-08 -7.773 -7.853 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(339 K, 1 atm)
Anhydrite 0.00 -4.76 -4.76 CaSO4
Gypsum -0.09 -4.76 -4.68 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.59 -0.00 0.59 H2O
H2S(g) -24.68 -32.62 -7.93 H2S
O2(g) -48.38 -51.46 -3.08 O2
Sulfur -18.73 -14.69 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 -4.78 -4.78 1.000e+00 1.987e+00 9.874e-01
Gypsum -0.10 -4.78 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.219e-02 1.263e-02
S 1.219e-02 1.263e-02
----------------------------Description of solution----------------------------
pH = 6.591 Charge balance
pe = -0.925 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 67 oC) = 3636
Density (g/cm3) = 0.98105
Activity of water = 1.000
Ionic strength = 3.321e-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) = -2.217e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755675e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.576e-07 5.430e-07 -6.182 -6.265 -0.083 -3.83
H+ 2.976e-07 2.562e-07 -6.526 -6.591 -0.065 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39
Ca 1.219e-02
Ca+2 8.302e-03 4.123e-03 -2.081 -2.385 -0.304 -17.34
CaSO4 3.892e-03 3.922e-03 -2.410 -2.406 0.003 8.48
CaHSO4+ 1.714e-08 1.426e-08 -7.766 -7.846 -0.080 (0)
CaOH+ 3.210e-09 2.670e-09 -8.494 -8.573 -0.080 (0)
H(0) 4.516e-15
H2 2.258e-15 2.275e-15 -14.646 -14.643 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -51.217 -51.214 0.003 32.67
S(-2) 1.698e-26
HS- 9.390e-27 7.753e-27 -26.027 -26.111 -0.083 21.21
H2S 7.595e-27 7.653e-27 -26.119 -26.116 0.003 37.27
S-2 9.278e-32 4.550e-32 -31.033 -31.342 -0.309 (0)
S(6) 1.219e-02
SO4-2 8.301e-03 4.059e-03 -2.081 -2.392 -0.311 15.62
CaSO4 3.892e-03 3.922e-03 -2.410 -2.406 0.003 8.48
HSO4- 3.459e-07 2.877e-07 -6.461 -6.541 -0.080 36.49
CaHSO4+ 1.714e-08 1.426e-08 -7.766 -7.846 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(340 K, 1 atm)
Anhydrite 0.00 -4.78 -4.78 CaSO4
Gypsum -0.10 -4.78 -4.68 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.57 -0.00 0.57 H2O
H2S(g) -24.77 -32.70 -7.93 H2S
O2(g) -48.13 -51.21 -3.08 O2
Sulfur -18.80 -14.78 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 -4.79 -4.79 1.000e+00 1.988e+00 9.876e-01
Gypsum -0.11 -4.79 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.192e-02 1.235e-02
S 1.192e-02 1.235e-02
----------------------------Description of solution----------------------------
pH = 6.582 Charge balance
pe = -0.916 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 68 oC) = 3619
Density (g/cm3) = 0.98046
Activity of water = 1.000
Ionic strength = 3.254e-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) = -2.215e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755563e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.757e-07 5.585e-07 -6.170 -6.253 -0.083 -3.87
H+ 3.040e-07 2.618e-07 -6.517 -6.582 -0.065 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40
Ca 1.192e-02
Ca+2 8.134e-03 4.055e-03 -2.090 -2.392 -0.302 -17.37
CaSO4 3.789e-03 3.817e-03 -2.421 -2.418 0.003 8.50
CaHSO4+ 1.741e-08 1.450e-08 -7.759 -7.839 -0.079 (0)
CaOH+ 3.085e-09 2.569e-09 -8.511 -8.590 -0.079 (0)
H(0) 4.504e-15
H2 2.252e-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) 1.348e-26
HS- 7.408e-27 6.124e-27 -26.130 -26.213 -0.083 21.19
H2S 6.071e-27 6.116e-27 -26.217 -26.214 0.003 37.27
S-2 7.525e-32 3.706e-32 -31.123 -31.431 -0.308 (0)
S(6) 1.192e-02
SO4-2 8.133e-03 3.993e-03 -2.090 -2.399 -0.309 15.52
CaSO4 3.789e-03 3.817e-03 -2.421 -2.418 0.003 8.50
HSO4- 3.571e-07 2.974e-07 -6.447 -6.527 -0.079 36.48
CaHSO4+ 1.741e-08 1.450e-08 -7.759 -7.839 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(341 K, 1 atm)
Anhydrite -0.00 -4.79 -4.79 CaSO4
Gypsum -0.11 -4.79 -4.69 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.55 -0.00 0.55 H2O
H2S(g) -24.86 -32.79 -7.93 H2S
O2(g) -47.88 -50.96 -3.08 O2
Sulfur -18.89 -14.88 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 -4.80 -4.80 1.000e+00 1.988e+00 9.879e-01
Gypsum -0.12 -4.81 -4.69 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 = 6.573 Charge balance
pe = -0.908 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 69 oC) = 3601
Density (g/cm3) = 0.97986
Activity of water = 1.000
Ionic strength = 3.188e-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) = -2.215e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755452e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.940e-07 5.744e-07 -6.159 -6.241 -0.082 -3.91
H+ 3.104e-07 2.676e-07 -6.508 -6.573 -0.065 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42
Ca 1.166e-02
Ca+2 7.969e-03 3.988e-03 -2.099 -2.399 -0.301 -17.39
CaSO4 3.687e-03 3.715e-03 -2.433 -2.430 0.003 8.51
CaHSO4+ 1.768e-08 1.474e-08 -7.753 -7.832 -0.079 (0)
CaOH+ 2.966e-09 2.473e-09 -8.528 -8.607 -0.079 (0)
H(0) 4.502e-15
H2 2.251e-15 2.268e-15 -14.648 -14.644 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.721 -50.718 0.003 32.75
S(-2) 1.081e-26
HS- 5.905e-27 4.887e-27 -26.229 -26.311 -0.082 21.17
H2S 4.903e-27 4.939e-27 -26.310 -26.306 0.003 37.27
S-2 6.167e-32 3.049e-32 -31.210 -31.516 -0.306 (0)
S(6) 1.166e-02
SO4-2 7.969e-03 3.929e-03 -2.099 -2.406 -0.307 15.43
CaSO4 3.687e-03 3.715e-03 -2.433 -2.430 0.003 8.51
HSO4- 3.687e-07 3.073e-07 -6.433 -6.512 -0.079 36.48
CaHSO4+ 1.768e-08 1.474e-08 -7.753 -7.832 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(342 K, 1 atm)
Anhydrite 0.00 -4.80 -4.80 CaSO4
Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.14 H2
H2O(g) -0.53 -0.00 0.53 H2O
H2S(g) -24.95 -32.88 -7.93 H2S
O2(g) -47.63 -50.72 -3.09 O2
Sulfur -18.96 -14.98 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 -4.82 -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 1.140e-02 1.181e-02
S 1.140e-02 1.181e-02
----------------------------Description of solution----------------------------
pH = 6.563 Charge balance
pe = -0.901 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 70 oC) = 3583
Density (g/cm3) = 0.97926
Activity of water = 1.000
Ionic strength = 3.123e-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) = -2.214e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755344e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.128e-07 5.906e-07 -6.147 -6.229 -0.082 -3.95
H+ 3.169e-07 2.733e-07 -6.499 -6.563 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43
Ca 1.140e-02
Ca+2 7.808e-03 3.922e-03 -2.107 -2.406 -0.299 -17.42
CaSO4 3.588e-03 3.614e-03 -2.445 -2.442 0.003 8.53
CaHSO4+ 1.794e-08 1.497e-08 -7.746 -7.825 -0.079 (0)
CaOH+ 2.853e-09 2.381e-09 -8.545 -8.623 -0.079 (0)
H(0) 4.504e-15
H2 2.252e-15 2.268e-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) 8.699e-27
HS- 4.724e-27 3.914e-27 -26.326 -26.407 -0.082 21.15
H2S 3.975e-27 4.004e-27 -26.401 -26.397 0.003 37.27
S-2 5.072e-32 2.518e-32 -31.295 -31.599 -0.304 (0)
S(6) 1.140e-02
SO4-2 7.807e-03 3.865e-03 -2.108 -2.413 -0.305 15.33
CaSO4 3.588e-03 3.614e-03 -2.445 -2.442 0.003 8.53
HSO4- 3.805e-07 3.175e-07 -6.420 -6.498 -0.079 36.47
CaHSO4+ 1.794e-08 1.497e-08 -7.746 -7.825 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(343 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) -0.52 -0.00 0.51 H2O
H2S(g) -25.04 -32.97 -7.93 H2S
O2(g) -47.38 -50.47 -3.09 O2
Sulfur -19.04 -15.07 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 -4.83 -4.83 1.000e+00 1.988e+00 9.885e-01
Gypsum -0.14 -4.83 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.114e-02 1.154e-02
S 1.114e-02 1.154e-02
----------------------------Description of solution----------------------------
pH = 6.554 Charge balance
pe = -0.893 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 71 oC) = 3564
Density (g/cm3) = 0.97865
Activity of water = 1.000
Ionic strength = 3.060e-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) = -2.214e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755238e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.318e-07 6.071e-07 -6.136 -6.217 -0.081 -3.99
H+ 3.235e-07 2.792e-07 -6.490 -6.554 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44
Ca 1.114e-02
Ca+2 7.649e-03 3.857e-03 -2.116 -2.414 -0.297 -17.45
CaSO4 3.491e-03 3.516e-03 -2.457 -2.454 0.003 8.54
CaHSO4+ 1.821e-08 1.521e-08 -7.740 -7.818 -0.078 (0)
CaOH+ 2.744e-09 2.292e-09 -8.562 -8.640 -0.078 (0)
H(0) 4.494e-15
H2 2.247e-15 2.263e-15 -14.648 -14.645 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.232 -50.229 0.003 32.83
S(-2) 6.941e-27
HS- 3.746e-27 3.108e-27 -26.426 -26.508 -0.081 21.12
H2S 3.195e-27 3.218e-27 -26.496 -26.492 0.003 37.27
S-2 4.134e-32 2.061e-32 -31.384 -31.686 -0.302 (0)
S(6) 1.114e-02
SO4-2 7.649e-03 3.802e-03 -2.116 -2.420 -0.304 15.23
CaSO4 3.491e-03 3.516e-03 -2.457 -2.454 0.003 8.54
HSO4- 3.927e-07 3.280e-07 -6.406 -6.484 -0.078 36.47
CaHSO4+ 1.821e-08 1.521e-08 -7.740 -7.818 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(344 K, 1 atm)
Anhydrite -0.00 -4.83 -4.83 CaSO4
Gypsum -0.14 -4.83 -4.70 CaSO4:2H2O
H2(g) -11.51 -14.65 -3.14 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -25.13 -33.06 -7.93 H2S
O2(g) -47.14 -50.23 -3.09 O2
Sulfur -19.12 -15.17 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 -4.85 -4.85 1.000e+00 1.989e+00 9.887e-01
Gypsum -0.15 -4.85 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.089e-02 1.128e-02
S 1.089e-02 1.128e-02
----------------------------Description of solution----------------------------
pH = 6.545 Charge balance
pe = -0.886 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 72 oC) = 3545
Density (g/cm3) = 0.97804
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) = 72.00
Electrical balance (eq) = -2.213e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.150124e+02
Total O = 5.755135e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.512e-07 6.240e-07 -6.124 -6.205 -0.081 -4.04
H+ 3.301e-07 2.851e-07 -6.481 -6.545 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45
Ca 1.089e-02
Ca+2 7.493e-03 3.793e-03 -2.125 -2.421 -0.296 -17.48
CaSO4 3.397e-03 3.420e-03 -2.469 -2.466 0.003 8.55
CaHSO4+ 1.847e-08 1.545e-08 -7.733 -7.811 -0.078 (0)
CaOH+ 2.640e-09 2.208e-09 -8.578 -8.656 -0.078 (0)
H(0) 4.502e-15
H2 2.251e-15 2.267e-15 -14.648 -14.645 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.991 -49.988 0.003 32.87
S(-2) 5.631e-27
HS- 3.020e-27 2.508e-27 -26.520 -26.601 -0.081 21.10
H2S 2.611e-27 2.629e-27 -26.583 -26.580 0.003 37.27
S-2 3.426e-32 1.715e-32 -31.465 -31.766 -0.301 (0)
S(6) 1.089e-02
SO4-2 7.493e-03 3.740e-03 -2.125 -2.427 -0.302 15.13
CaSO4 3.397e-03 3.420e-03 -2.469 -2.466 0.003 8.55
HSO4- 4.051e-07 3.388e-07 -6.392 -6.470 -0.078 36.46
CaHSO4+ 1.847e-08 1.545e-08 -7.733 -7.811 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(345 K, 1 atm)
Anhydrite 0.00 -4.85 -4.85 CaSO4
Gypsum -0.15 -4.85 -4.70 CaSO4:2H2O
H2(g) -11.51 -14.64 -3.13 H2
H2O(g) -0.48 -0.00 0.48 H2O
H2S(g) -25.21 -33.15 -7.93 H2S
O2(g) -46.90 -49.99 -3.09 O2
Sulfur -19.19 -15.26 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 -4.86 -4.86 1.000e+00 1.989e+00 9.890e-01
Gypsum -0.16 -4.86 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.065e-02 1.103e-02
S 1.065e-02 1.103e-02
----------------------------Description of solution----------------------------
pH = 6.536 Charge balance
pe = -0.950 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 73 oC) = 3525
Density (g/cm3) = 0.97743
Activity of water = 1.000
Ionic strength = 2.936e-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 = 5.755033e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.710e-07 6.411e-07 -6.113 -6.193 -0.080 -4.09
H+ 3.367e-07 2.910e-07 -6.473 -6.536 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46
Ca 1.065e-02
Ca+2 7.341e-03 3.730e-03 -2.134 -2.428 -0.294 -17.52
CaSO4 3.304e-03 3.327e-03 -2.481 -2.478 0.003 8.57
CaHSO4+ 1.874e-08 1.569e-08 -7.727 -7.804 -0.077 (0)
CaOH+ 2.541e-09 2.127e-09 -8.595 -8.672 -0.077 (0)
H(0) 6.272e-15
H2 3.136e-15 3.157e-15 -14.504 -14.501 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -50.039 -50.036 0.003 32.91
S(-2) 1.711e-26
HS- 9.116e-27 7.580e-27 -26.040 -26.120 -0.080 21.08
H2S 7.990e-27 8.044e-27 -26.097 -26.095 0.003 37.28
S-2 1.063e-31 5.342e-32 -30.973 -31.272 -0.299 (0)
S(6) 1.065e-02
SO4-2 7.340e-03 3.678e-03 -2.134 -2.434 -0.300 15.02
CaSO4 3.304e-03 3.327e-03 -2.481 -2.478 0.003 8.57
HSO4- 4.179e-07 3.498e-07 -6.379 -6.456 -0.077 36.45
CaHSO4+ 1.874e-08 1.569e-08 -7.727 -7.804 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(346 K, 1 atm)
Anhydrite 0.00 -4.86 -4.86 CaSO4
Gypsum -0.16 -4.86 -4.71 CaSO4:2H2O
H2(g) -11.37 -14.50 -3.13 H2
H2O(g) -0.46 -0.00 0.46 H2O
H2S(g) -24.73 -32.66 -7.93 H2S
O2(g) -46.94 -50.04 -3.09 O2
Sulfur -18.84 -14.92 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 -4.88 -4.88 1.000e+00 1.989e+00 9.892e-01
Gypsum -0.17 -4.88 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.041e-02 1.078e-02
S 1.041e-02 1.078e-02
----------------------------Description of solution----------------------------
pH = 6.527 Charge balance
pe = -0.874 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 74 oC) = 3505
Density (g/cm3) = 0.97681
Activity of water = 1.000
Ionic strength = 2.876e-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 = 5.754934e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.911e-07 6.586e-07 -6.102 -6.181 -0.080 -4.13
H+ 3.434e-07 2.970e-07 -6.464 -6.527 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47
Ca 1.041e-02
Ca+2 7.191e-03 3.668e-03 -2.143 -2.436 -0.292 -17.55
CaSO4 3.214e-03 3.236e-03 -2.493 -2.490 0.003 8.58
CaHSO4+ 1.900e-08 1.592e-08 -7.721 -7.798 -0.077 (0)
CaOH+ 2.445e-09 2.049e-09 -8.612 -8.688 -0.077 (0)
H(0) 4.576e-15
H2 2.288e-15 2.303e-15 -14.641 -14.638 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -49.526 -49.524 0.003 32.95
S(-2) 3.914e-27
HS- 2.073e-27 1.725e-27 -26.683 -26.763 -0.080 21.05
H2S 1.842e-27 1.854e-27 -26.735 -26.732 0.003 37.28
S-2 2.484e-32 1.253e-32 -31.605 -31.902 -0.297 (0)
S(6) 1.041e-02
SO4-2 7.191e-03 3.618e-03 -2.143 -2.442 -0.298 14.91
CaSO4 3.214e-03 3.236e-03 -2.493 -2.490 0.003 8.58
HSO4- 4.310e-07 3.611e-07 -6.366 -6.442 -0.077 36.44
CaHSO4+ 1.900e-08 1.592e-08 -7.721 -7.798 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(347 K, 1 atm)
Anhydrite 0.00 -4.88 -4.88 CaSO4
Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O
H2(g) -11.50 -14.64 -3.13 H2
H2O(g) -0.44 -0.00 0.44 H2O
H2S(g) -25.36 -33.29 -7.93 H2S
O2(g) -46.43 -49.52 -3.10 O2
Sulfur -19.33 -15.43 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 -4.89 -4.89 1.000e+00 1.989e+00 9.895e-01
Gypsum -0.18 -4.89 -4.72 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.017e-02 1.054e-02
S 1.017e-02 1.054e-02
----------------------------Description of solution----------------------------
pH = 6.519 Charge balance
pe = -0.765 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 3484
Density (g/cm3) = 0.97618
Activity of water = 1.000
Ionic strength = 2.818e-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 = 5.754836e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 8.116e-07 6.765e-07 -6.091 -6.170 -0.079 -4.18
H+ 3.501e-07 3.030e-07 -6.456 -6.519 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48
Ca 1.017e-02
Ca+2 7.044e-03 3.606e-03 -2.152 -2.443 -0.291 -17.59
CaSO4 3.126e-03 3.146e-03 -2.505 -2.502 0.003 8.59
CaHSO4+ 1.927e-08 1.616e-08 -7.715 -7.792 -0.076 (0)
CaOH+ 2.354e-09 1.975e-09 -8.628 -8.704 -0.076 (0)
H(0) 2.850e-15
H2 1.425e-15 1.434e-15 -14.846 -14.843 0.003 28.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -48.878 -48.875 0.003 32.99
S(-2) 4.763e-28
HS- 2.505e-28 2.088e-28 -27.601 -27.680 -0.079 21.03
H2S 2.257e-28 2.272e-28 -27.646 -27.644 0.003 37.28
S-2 3.087e-33 1.564e-33 -32.510 -32.806 -0.295 (0)
S(6) 1.017e-02
SO4-2 7.044e-03 3.558e-03 -2.152 -2.449 -0.297 14.79
CaSO4 3.126e-03 3.146e-03 -2.505 -2.502 0.003 8.59
HSO4- 4.444e-07 3.727e-07 -6.352 -6.429 -0.076 36.43
CaHSO4+ 1.927e-08 1.616e-08 -7.715 -7.792 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 1 atm)
Anhydrite 0.00 -4.89 -4.89 CaSO4
Gypsum -0.18 -4.89 -4.72 CaSO4:2H2O
H2(g) -11.71 -14.84 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O
H2S(g) -26.27 -34.20 -7.93 H2S
O2(g) -45.78 -48.87 -3.10 O2
Sulfur -20.02 -16.14 3.88 S
------------------
End of simulation.
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Reading input data for simulation 2.
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End of Run after 0.07 Seconds.
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