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iphreeqc/ex2.out
Scott R Charlton 16342e4815 merged in http://internalbrr.cr.usgs.gov/svn_GW/phreeqcpp/branches/ErrorHandling 6269-6445 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6446 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) = 0.99700
Activity of water = 1.000
Ionic strength = 1.008e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.550e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.77
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- 1.016e-07 1.016e-07 -6.993 -6.993 -0.000 -3.76
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 20.00
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 35.00
------------------------------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 = 7.066 Charge balance
pe = 10.717 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 2161
Density (g/cm3) = 0.99902
Activity of water = 1.000
Ionic strength = 4.183e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
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- 1.435e-07 1.182e-07 -6.843 -6.928 -0.084 -3.53
H+ 9.978e-08 8.591e-08 -7.001 -7.066 -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 -17.83
CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 12.72
CaOH+ 1.202e-08 9.995e-09 -7.920 -8.000 -0.080 (0)
CaHSO4+ 3.173e-09 2.638e-09 -8.499 -8.579 -0.080 (0)
H(0) 3.815e-39
H2 1.908e-39 1.926e-39 -38.720 -38.715 0.004 20.00
O(0) 2.224e-15
O2 1.112e-15 1.123e-15 -14.954 -14.950 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.887 -117.971 -0.084 15.19
H2S 0.000e+00 0.000e+00 -118.100 -118.095 0.004 34.71
S-2 0.000e+00 0.000e+00 -123.511 -123.823 -0.312 (0)
S(6) 1.508e-02
SO4-2 1.046e-02 5.075e-03 -1.981 -2.295 -0.314 14.42
CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 12.72
HSO4- 5.099e-08 4.239e-08 -7.293 -7.373 -0.080 (0)
CaHSO4+ 3.173e-09 2.638e-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) -35.61 -38.72 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -117.04 -125.04 -7.99 H2S
O2(g) -12.06 -14.95 -2.89 O2
Sulfur -87.41 -82.53 4.88 S
Reaction step 2.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.35 -4.58 -4.24 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.513e-02 1.459e-02
S 1.513e-02 1.459e-02
----------------------------Description of solution----------------------------
pH = 7.052 Charge balance
pe = 10.649 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 26 oC) = 2212
Density (g/cm3) = 0.99877
Activity of water = 1.000
Ionic strength = 4.188e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 26.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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- 1.501e-07 1.236e-07 -6.823 -6.908 -0.085 -3.49
H+ 1.030e-07 8.869e-08 -6.987 -7.052 -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 -17.82
CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 12.74
CaOH+ 1.165e-08 9.679e-09 -7.934 -8.014 -0.080 (0)
CaHSO4+ 3.347e-09 2.782e-09 -8.475 -8.556 -0.080 (0)
H(0) 5.492e-39
H2 2.746e-39 2.773e-39 -38.561 -38.557 0.004 20.00
O(0) 2.250e-15
O2 1.125e-15 1.136e-15 -14.949 -14.945 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.370 -117.455 -0.085 15.19
H2S 0.000e+00 0.000e+00 -117.582 -117.578 0.004 34.75
S-2 0.000e+00 0.000e+00 -122.978 -123.291 -0.313 (0)
S(6) 1.513e-02
SO4-2 1.047e-02 5.073e-03 -1.980 -2.295 -0.315 14.58
CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 12.74
HSO4- 5.380e-08 4.471e-08 -7.269 -7.350 -0.080 (0)
CaHSO4+ 3.347e-09 2.782e-09 -8.475 -8.556 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(299 K, 1 atm)
Anhydrite -0.35 -4.58 -4.24 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.45 -38.56 -3.10 H2
H2O(g) -1.48 -0.00 1.48 H2O
H2S(g) -116.52 -124.51 -7.99 H2S
O2(g) -12.05 -14.94 -2.90 O2
Sulfur -87.03 -82.18 4.86 S
Reaction step 3.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.33 -4.58 -4.25 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.517e-02 1.463e-02
S 1.517e-02 1.463e-02
----------------------------Description of solution----------------------------
pH = 7.038 Charge balance
pe = 10.580 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 27 oC) = 2262
Density (g/cm3) = 0.99850
Activity of water = 1.000
Ionic strength = 4.191e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 27.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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- 1.570e-07 1.291e-07 -6.804 -6.889 -0.085 -3.44
H+ 1.064e-07 9.153e-08 -6.973 -7.038 -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 -17.82
CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 12.75
CaOH+ 1.128e-08 9.373e-09 -7.948 -8.028 -0.081 (0)
CaHSO4+ 3.529e-09 2.932e-09 -8.452 -8.533 -0.081 (0)
H(0) 7.971e-39
H2 3.985e-39 4.024e-39 -38.400 -38.395 0.004 20.00
O(0) 2.230e-15
O2 1.115e-15 1.126e-15 -14.953 -14.949 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.839 -116.923 -0.085 15.19
H2S 0.000e+00 0.000e+00 -117.050 -117.046 0.004 34.79
S-2 0.000e+00 0.000e+00 -122.430 -122.744 -0.314 (0)
S(6) 1.517e-02
SO4-2 1.048e-02 5.070e-03 -1.980 -2.295 -0.315 14.73
CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 12.75
HSO4- 5.676e-08 4.715e-08 -7.246 -7.326 -0.081 (0)
CaHSO4+ 3.529e-09 2.932e-09 -8.452 -8.533 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(300 K, 1 atm)
Anhydrite -0.33 -4.58 -4.25 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.29 -38.40 -3.11 H2
H2O(g) -1.45 -0.00 1.45 H2O
H2S(g) -115.97 -123.96 -7.99 H2S
O2(g) -12.04 -14.95 -2.91 O2
Sulfur -86.64 -81.81 4.84 S
Reaction step 4.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.32 -4.58 -4.26 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.520e-02 1.466e-02
S 1.520e-02 1.466e-02
----------------------------Description of solution----------------------------
pH = 7.025 Charge balance
pe = 10.513 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 28 oC) = 2313
Density (g/cm3) = 0.99822
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 28.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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- 1.641e-07 1.349e-07 -6.785 -6.870 -0.085 -3.40
H+ 1.098e-07 9.445e-08 -6.959 -7.025 -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 -17.81
CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 12.75
CaOH+ 1.093e-08 9.078e-09 -7.961 -8.042 -0.081 (0)
CaHSO4+ 3.720e-09 3.089e-09 -8.429 -8.510 -0.081 (0)
H(0) 1.145e-38
H2 5.727e-39 5.783e-39 -38.242 -38.238 0.004 20.00
O(0) 2.242e-15
O2 1.121e-15 1.132e-15 -14.950 -14.946 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.323 -116.408 -0.085 15.19
H2S 0.000e+00 0.000e+00 -116.534 -116.530 0.004 34.82
S-2 0.000e+00 0.000e+00 -121.899 -122.213 -0.314 (0)
S(6) 1.520e-02
SO4-2 1.049e-02 5.067e-03 -1.979 -2.295 -0.316 14.87
CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 12.75
HSO4- 5.987e-08 4.972e-08 -7.223 -7.303 -0.081 (0)
CaHSO4+ 3.720e-09 3.089e-09 -8.429 -8.510 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(301 K, 1 atm)
Anhydrite -0.32 -4.58 -4.26 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.13 -38.24 -3.11 H2
H2O(g) -1.43 -0.00 1.43 H2O
H2S(g) -115.45 -123.43 -7.99 H2S
O2(g) -12.03 -14.95 -2.91 O2
Sulfur -86.27 -81.45 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 = 7.011 Charge balance
pe = 10.445 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 29 oC) = 2364
Density (g/cm3) = 0.99793
Activity of water = 1.000
Ionic strength = 4.197e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 29.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.070712e+02
Total O = 5.359438e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.713e-07 1.408e-07 -6.766 -6.851 -0.085 -3.37
H+ 1.133e-07 9.743e-08 -6.946 -7.011 -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 -17.80
CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 12.75
CaOH+ 1.059e-08 8.793e-09 -7.975 -8.056 -0.081 (0)
CaHSO4+ 3.920e-09 3.254e-09 -8.407 -8.488 -0.081 (0)
H(0) 1.651e-38
H2 8.254e-39 8.334e-39 -38.083 -38.079 0.004 20.00
O(0) 2.231e-15
O2 1.116e-15 1.126e-15 -14.953 -14.948 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.803 -115.888 -0.085 15.20
H2S 0.000e+00 0.000e+00 -116.012 -116.008 0.004 34.86
S-2 0.000e+00 0.000e+00 -121.362 -121.677 -0.315 (0)
S(6) 1.524e-02
SO4-2 1.049e-02 5.063e-03 -1.979 -2.296 -0.316 15.01
CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 12.75
HSO4- 6.313e-08 5.241e-08 -7.200 -7.281 -0.081 (0)
CaHSO4+ 3.920e-09 3.254e-09 -8.407 -8.488 -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) -34.97 -38.08 -3.11 H2
H2O(g) -1.40 -0.00 1.40 H2O
H2S(g) -114.92 -122.90 -7.98 H2S
O2(g) -12.03 -14.95 -2.92 O2
Sulfur -85.89 -81.10 4.79 S
Reaction step 6.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.30 -4.58 -4.29 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.527e-02 1.472e-02
S 1.527e-02 1.472e-02
----------------------------Description of solution----------------------------
pH = 6.998 Charge balance
pe = 10.378 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 30 oC) = 2415
Density (g/cm3) = 0.99764
Activity of water = 1.000
Ionic strength = 4.198e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 30.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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- 1.789e-07 1.470e-07 -6.747 -6.833 -0.085 -3.33
H+ 1.169e-07 1.005e-07 -6.932 -6.998 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10
Ca 1.527e-02
Ca+2 1.050e-02 5.160e-03 -1.979 -2.287 -0.308 -17.79
CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 12.75
CaOH+ 1.027e-08 8.519e-09 -7.989 -8.070 -0.081 (0)
CaHSO4+ 4.129e-09 3.426e-09 -8.384 -8.465 -0.081 (0)
H(0) 2.359e-38
H2 1.179e-38 1.191e-38 -37.928 -37.924 0.004 20.00
O(0) 2.248e-15
O2 1.124e-15 1.135e-15 -14.949 -14.945 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.296 -115.382 -0.085 15.20
H2S 0.000e+00 0.000e+00 -115.504 -115.500 0.004 34.90
S-2 0.000e+00 0.000e+00 -120.840 -121.155 -0.315 (0)
S(6) 1.527e-02
SO4-2 1.050e-02 5.059e-03 -1.979 -2.296 -0.317 15.14
CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 12.75
HSO4- 6.655e-08 5.523e-08 -7.177 -7.258 -0.081 (0)
CaHSO4+ 4.129e-09 3.426e-09 -8.384 -8.465 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(303 K, 1 atm)
Anhydrite -0.30 -4.58 -4.29 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.81 -37.92 -3.11 H2
H2O(g) -1.38 -0.00 1.38 H2O
H2S(g) -114.40 -122.38 -7.98 H2S
O2(g) -12.02 -14.95 -2.93 O2
Sulfur -85.51 -80.75 4.77 S
Reaction step 7.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.985 Charge balance
pe = 10.312 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 31 oC) = 2466
Density (g/cm3) = 0.99733
Activity of water = 1.000
Ionic strength = 4.199e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 31.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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- 1.866e-07 1.533e-07 -6.729 -6.814 -0.085 -3.30
H+ 1.205e-07 1.036e-07 -6.919 -6.985 -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 -17.78
CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 12.74
CaOH+ 9.951e-09 8.255e-09 -8.002 -8.083 -0.081 (0)
CaHSO4+ 4.347e-09 3.606e-09 -8.362 -8.443 -0.081 (0)
H(0) 3.380e-38
H2 1.690e-38 1.706e-38 -37.772 -37.768 0.004 20.00
O(0) 2.241e-15
O2 1.121e-15 1.132e-15 -14.950 -14.946 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.785 -114.870 -0.085 15.20
H2S 0.000e+00 0.000e+00 -114.991 -114.987 0.004 34.94
S-2 0.000e+00 0.000e+00 -120.313 -120.628 -0.316 (0)
S(6) 1.529e-02
SO4-2 1.050e-02 5.053e-03 -1.979 -2.296 -0.318 15.26
CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 12.74
HSO4- 7.014e-08 5.819e-08 -7.154 -7.235 -0.081 (0)
CaHSO4+ 4.347e-09 3.606e-09 -8.362 -8.443 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(304 K, 1 atm)
Anhydrite -0.28 -4.58 -4.30 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.65 -37.77 -3.11 H2
H2O(g) -1.35 -0.00 1.35 H2O
H2S(g) -113.88 -121.85 -7.98 H2S
O2(g) -12.01 -14.95 -2.93 O2
Sulfur -85.14 -80.39 4.74 S
Reaction step 8.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.27 -4.59 -4.31 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.532e-02 1.477e-02
S 1.532e-02 1.477e-02
----------------------------Description of solution----------------------------
pH = 6.972 Charge balance
pe = 10.245 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 32 oC) = 2517
Density (g/cm3) = 0.99702
Activity of water = 1.000
Ionic strength = 4.200e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 32.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070715e+02
Total O = 5.359485e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.947e-07 1.598e-07 -6.711 -6.796 -0.086 -3.27
H+ 1.242e-07 1.068e-07 -6.906 -6.972 -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 -17.77
CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 12.73
CaOH+ 9.648e-09 8.000e-09 -8.016 -8.097 -0.081 (0)
CaHSO4+ 4.575e-09 3.794e-09 -8.340 -8.421 -0.081 (0)
H(0) 4.822e-38
H2 2.411e-38 2.434e-38 -37.618 -37.614 0.004 20.00
O(0) 2.244e-15
O2 1.122e-15 1.133e-15 -14.950 -14.946 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.280 -114.365 -0.086 15.20
H2S 0.000e+00 0.000e+00 -114.485 -114.480 0.004 34.98
S-2 0.000e+00 0.000e+00 -119.792 -120.108 -0.316 (0)
S(6) 1.532e-02
SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 15.38
CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 12.73
HSO4- 7.391e-08 6.129e-08 -7.131 -7.213 -0.081 (0)
CaHSO4+ 4.575e-09 3.794e-09 -8.340 -8.421 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(305 K, 1 atm)
Anhydrite -0.27 -4.59 -4.31 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.50 -37.61 -3.12 H2
H2O(g) -1.33 -0.00 1.33 H2O
H2S(g) -113.36 -121.34 -7.98 H2S
O2(g) -12.01 -14.95 -2.94 O2
Sulfur -84.77 -80.05 4.72 S
Reaction step 9.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.26 -4.59 -4.33 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.534e-02 1.479e-02
S 1.534e-02 1.479e-02
----------------------------Description of solution----------------------------
pH = 6.959 Charge balance
pe = 10.180 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 33 oC) = 2568
Density (g/cm3) = 0.99670
Activity of water = 1.000
Ionic strength = 4.199e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 33.00
Electrical balance (eq) = -1.550e-09
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- 2.029e-07 1.666e-07 -6.693 -6.778 -0.086 -3.24
H+ 1.280e-07 1.100e-07 -6.893 -6.959 -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 -17.75
CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 12.72
CaOH+ 9.355e-09 7.755e-09 -8.029 -8.110 -0.081 (0)
CaHSO4+ 4.812e-09 3.989e-09 -8.318 -8.399 -0.081 (0)
H(0) 6.864e-38
H2 3.432e-38 3.465e-38 -37.464 -37.460 0.004 20.00
O(0) 2.246e-15
O2 1.123e-15 1.134e-15 -14.950 -14.946 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.778 -113.864 -0.086 15.20
H2S 0.000e+00 0.000e+00 -113.981 -113.977 0.004 35.02
S-2 0.000e+00 0.000e+00 -119.274 -119.591 -0.317 (0)
S(6) 1.534e-02
SO4-2 1.050e-02 5.041e-03 -1.979 -2.298 -0.319 15.49
CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 12.72
HSO4- 7.785e-08 6.454e-08 -7.109 -7.190 -0.081 (0)
CaHSO4+ 4.812e-09 3.989e-09 -8.318 -8.399 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(306 K, 1 atm)
Anhydrite -0.26 -4.59 -4.33 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.34 -37.46 -3.12 H2
H2O(g) -1.30 -0.00 1.30 H2O
H2S(g) -112.85 -120.82 -7.97 H2S
O2(g) -12.00 -14.95 -2.95 O2
Sulfur -84.40 -79.70 4.70 S
Reaction step 10.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.25 -4.59 -4.34 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.536e-02 1.481e-02
S 1.536e-02 1.481e-02
----------------------------Description of solution----------------------------
pH = 6.946 Charge balance
pe = 10.150 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 34 oC) = 2619
Density (g/cm3) = 0.99637
Activity of water = 1.000
Ionic strength = 4.198e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 34.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
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- 2.115e-07 1.735e-07 -6.675 -6.761 -0.086 -3.22
H+ 1.319e-07 1.133e-07 -6.880 -6.946 -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 -17.74
CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 12.70
CaOH+ 9.073e-09 7.519e-09 -8.042 -8.124 -0.082 (0)
CaHSO4+ 5.060e-09 4.194e-09 -8.296 -8.377 -0.082 (0)
H(0) 8.261e-38
H2 4.130e-38 4.171e-38 -37.384 -37.380 0.004 20.00
O(0) 3.130e-15
O2 1.565e-15 1.580e-15 -14.806 -14.801 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.567 -113.653 -0.086 15.21
H2S 0.000e+00 0.000e+00 -113.769 -113.765 0.004 35.06
S-2 0.000e+00 0.000e+00 -119.048 -119.365 -0.317 (0)
S(6) 1.536e-02
SO4-2 1.050e-02 5.034e-03 -1.979 -2.298 -0.319 15.59
CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 12.70
HSO4- 8.198e-08 6.794e-08 -7.086 -7.168 -0.082 (0)
CaHSO4+ 5.060e-09 4.194e-09 -8.296 -8.377 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(307 K, 1 atm)
Anhydrite -0.25 -4.59 -4.34 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.26 -37.38 -3.12 H2
H2O(g) -1.28 -0.00 1.28 H2O
H2S(g) -112.63 -120.60 -7.97 H2S
O2(g) -11.85 -14.80 -2.95 O2
Sulfur -84.25 -79.57 4.68 S
Reaction step 11.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.24 -4.59 -4.35 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.933 Charge balance
pe = 10.048 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 35 oC) = 2670
Density (g/cm3) = 0.99603
Activity of water = 1.000
Ionic strength = 4.196e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 35.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
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- 2.202e-07 1.807e-07 -6.657 -6.743 -0.086 -3.19
H+ 1.358e-07 1.166e-07 -6.867 -6.933 -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 -17.72
CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 12.67
CaOH+ 8.801e-09 7.291e-09 -8.055 -8.137 -0.082 (0)
CaHSO4+ 5.319e-09 4.406e-09 -8.274 -8.356 -0.082 (0)
H(0) 1.386e-37
H2 6.932e-38 6.999e-38 -37.159 -37.155 0.004 20.00
O(0) 2.233e-15
O2 1.116e-15 1.127e-15 -14.952 -14.948 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.778 -112.864 -0.086 15.21
H2S 0.000e+00 0.000e+00 -112.978 -112.974 0.004 35.10
S-2 0.000e+00 0.000e+00 -118.243 -118.561 -0.318 (0)
S(6) 1.537e-02
SO4-2 1.049e-02 5.026e-03 -1.979 -2.299 -0.320 15.69
CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 12.67
HSO4- 8.630e-08 7.150e-08 -7.064 -7.146 -0.082 (0)
CaHSO4+ 5.319e-09 4.406e-09 -8.274 -8.356 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(308 K, 1 atm)
Anhydrite -0.24 -4.59 -4.35 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.03 -37.15 -3.12 H2
H2O(g) -1.26 -0.00 1.26 H2O
H2S(g) -111.83 -119.80 -7.97 H2S
O2(g) -11.99 -14.95 -2.96 O2
Sulfur -83.67 -79.01 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 = 6.921 Charge balance
pe = 9.986 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 36 oC) = 2720
Density (g/cm3) = 0.99568
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 36.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
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- 2.293e-07 1.881e-07 -6.640 -6.726 -0.086 -3.17
H+ 1.398e-07 1.201e-07 -6.854 -6.921 -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 -0.311 -17.71
CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 12.65
CaOH+ 8.538e-09 7.071e-09 -8.069 -8.150 -0.082 (0)
CaHSO4+ 5.588e-09 4.628e-09 -8.253 -8.335 -0.082 (0)
H(0) 1.938e-37
H2 9.691e-38 9.785e-38 -37.014 -37.009 0.004 20.00
O(0) 2.285e-15
O2 1.143e-15 1.154e-15 -14.942 -14.938 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.306 -112.392 -0.086 15.21
H2S 0.000e+00 0.000e+00 -112.504 -112.500 0.004 35.14
S-2 0.000e+00 0.000e+00 -117.755 -118.074 -0.318 (0)
S(6) 1.538e-02
SO4-2 1.049e-02 5.018e-03 -1.979 -2.300 -0.320 15.78
CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 12.65
HSO4- 9.082e-08 7.522e-08 -7.042 -7.124 -0.082 (0)
CaHSO4+ 5.588e-09 4.628e-09 -8.253 -8.335 -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) -33.89 -37.01 -3.12 H2
H2O(g) -1.23 -0.00 1.23 H2O
H2S(g) -111.34 -119.31 -7.97 H2S
O2(g) -11.97 -14.94 -2.96 O2
Sulfur -83.32 -78.69 4.63 S
Reaction step 13.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.21 -4.59 -4.38 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.539e-02 1.485e-02
S 1.539e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.908 Charge balance
pe = 9.923 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 37 oC) = 2771
Density (g/cm3) = 0.99532
Activity of water = 1.000
Ionic strength = 4.191e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 37.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070718e+02
Total O = 5.359529e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.387e-07 1.957e-07 -6.622 -6.708 -0.086 -3.16
H+ 1.439e-07 1.235e-07 -6.842 -6.908 -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 -17.69
CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 12.62
CaOH+ 8.286e-09 6.860e-09 -8.082 -8.164 -0.082 (0)
CaHSO4+ 5.869e-09 4.859e-09 -8.231 -8.313 -0.082 (0)
H(0) 2.715e-37
H2 1.357e-37 1.370e-37 -36.867 -36.863 0.004 20.00
O(0) 2.320e-15
O2 1.160e-15 1.171e-15 -14.935 -14.931 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.830 -111.916 -0.086 15.21
H2S 0.000e+00 0.000e+00 -112.026 -112.022 0.004 35.19
S-2 0.000e+00 0.000e+00 -117.264 -117.583 -0.319 (0)
S(6) 1.539e-02
SO4-2 1.048e-02 5.009e-03 -1.980 -2.300 -0.321 15.86
CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 12.62
HSO4- 9.555e-08 7.911e-08 -7.020 -7.102 -0.082 (0)
CaHSO4+ 5.869e-09 4.859e-09 -8.231 -8.313 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(310 K, 1 atm)
Anhydrite -0.21 -4.59 -4.38 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.74 -36.86 -3.12 H2
H2O(g) -1.21 -0.00 1.21 H2O
H2S(g) -110.86 -118.82 -7.97 H2S
O2(g) -11.96 -14.93 -2.97 O2
Sulfur -82.97 -78.36 4.61 S
Reaction step 14.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.20 -4.59 -4.39 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.896 Charge balance
pe = 9.855 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 38 oC) = 2822
Density (g/cm3) = 0.99496
Activity of water = 1.000
Ionic strength = 4.188e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 38.00
Electrical balance (eq) = -1.550e-09
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- 2.483e-07 2.035e-07 -6.605 -6.691 -0.086 -3.14
H+ 1.481e-07 1.271e-07 -6.830 -6.896 -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 -17.67
CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 12.58
CaOH+ 8.042e-09 6.656e-09 -8.095 -8.177 -0.082 (0)
CaHSO4+ 6.161e-09 5.099e-09 -8.210 -8.292 -0.082 (0)
H(0) 3.891e-37
H2 1.946e-37 1.964e-37 -36.711 -36.707 0.004 20.00
O(0) 2.239e-15
O2 1.120e-15 1.131e-15 -14.951 -14.947 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.313 -111.400 -0.086 15.21
H2S 0.000e+00 0.000e+00 -111.507 -111.503 0.004 35.23
S-2 0.000e+00 0.000e+00 -116.732 -117.051 -0.319 (0)
S(6) 1.540e-02
SO4-2 1.047e-02 4.999e-03 -1.980 -2.301 -0.321 15.94
CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 12.58
HSO4- 1.005e-07 8.318e-08 -6.998 -7.080 -0.082 (0)
CaHSO4+ 6.161e-09 5.099e-09 -8.210 -8.292 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(311 K, 1 atm)
Anhydrite -0.20 -4.59 -4.39 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.58 -36.71 -3.13 H2
H2O(g) -1.18 -0.00 1.18 H2O
H2S(g) -110.33 -118.30 -7.97 H2S
O2(g) -11.97 -14.95 -2.97 O2
Sulfur -82.59 -78.00 4.59 S
Reaction step 15.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.19 -4.60 -4.40 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.486e-02
S 1.540e-02 1.486e-02
----------------------------Description of solution----------------------------
pH = 6.884 Charge balance
pe = 9.791 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 39 oC) = 2872
Density (g/cm3) = 0.99459
Activity of water = 1.000
Ionic strength = 4.184e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 39.00
Electrical balance (eq) = -1.540e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
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- 2.582e-07 2.116e-07 -6.588 -6.675 -0.087 -3.13
H+ 1.523e-07 1.307e-07 -6.817 -6.884 -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 -17.65
CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 12.54
CaOH+ 7.808e-09 6.460e-09 -8.107 -8.190 -0.082 (0)
CaHSO4+ 6.465e-09 5.349e-09 -8.189 -8.272 -0.082 (0)
H(0) 5.488e-37
H2 2.744e-37 2.771e-37 -36.562 -36.557 0.004 20.00
O(0) 2.222e-15
O2 1.111e-15 1.122e-15 -14.954 -14.950 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.824 -110.910 -0.087 15.22
H2S 0.000e+00 0.000e+00 -111.016 -111.012 0.004 35.28
S-2 0.000e+00 0.000e+00 -116.227 -116.547 -0.320 (0)
S(6) 1.540e-02
SO4-2 1.046e-02 4.989e-03 -1.981 -2.302 -0.321 16.01
CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 12.54
HSO4- 1.057e-07 8.744e-08 -6.976 -7.058 -0.082 (0)
CaHSO4+ 6.465e-09 5.349e-09 -8.189 -8.272 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(312 K, 1 atm)
Anhydrite -0.19 -4.60 -4.40 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.43 -36.56 -3.13 H2
H2O(g) -1.16 -0.00 1.16 H2O
H2S(g) -109.83 -117.79 -7.96 H2S
O2(g) -11.97 -14.95 -2.98 O2
Sulfur -82.23 -77.66 4.57 S
Reaction step 16.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.18 -4.60 -4.42 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.486e-02
S 1.540e-02 1.486e-02
----------------------------Description of solution----------------------------
pH = 6.872 Charge balance
pe = 9.729 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 40 oC) = 2923
Density (g/cm3) = 0.99421
Activity of water = 1.000
Ionic strength = 4.179e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 40.00
Electrical balance (eq) = -1.545e-09
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- 2.684e-07 2.199e-07 -6.571 -6.658 -0.087 -3.12
H+ 1.566e-07 1.343e-07 -6.805 -6.872 -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 -17.62
CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 12.50
CaOH+ 7.581e-09 6.271e-09 -8.120 -8.203 -0.082 (0)
CaHSO4+ 6.780e-09 5.609e-09 -8.169 -8.251 -0.082 (0)
H(0) 7.649e-37
H2 3.824e-37 3.861e-37 -36.417 -36.413 0.004 20.00
O(0) 2.249e-15
O2 1.125e-15 1.135e-15 -14.949 -14.945 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.355 -110.442 -0.087 15.22
H2S 0.000e+00 0.000e+00 -110.545 -110.541 0.004 35.32
S-2 0.000e+00 0.000e+00 -115.743 -116.063 -0.320 (0)
S(6) 1.540e-02
SO4-2 1.045e-02 4.978e-03 -1.981 -2.303 -0.322 16.07
CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 12.50
HSO4- 1.111e-07 9.188e-08 -6.954 -7.037 -0.082 (0)
CaHSO4+ 6.780e-09 5.609e-09 -8.169 -8.251 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(313 K, 1 atm)
Anhydrite -0.18 -4.60 -4.42 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.29 -36.41 -3.13 H2
H2O(g) -1.14 -0.00 1.14 H2O
H2S(g) -109.35 -117.31 -7.96 H2S
O2(g) -11.96 -14.94 -2.98 O2
Sulfur -81.89 -77.34 4.55 S
Reaction step 17.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.17 -4.60 -4.43 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.860 Charge balance
pe = 9.666 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 41 oC) = 2973
Density (g/cm3) = 0.99382
Activity of water = 1.000
Ionic strength = 4.174e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 41.00
Electrical balance (eq) = -1.543e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
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- 2.790e-07 2.285e-07 -6.554 -6.641 -0.087 -3.11
H+ 1.609e-07 1.380e-07 -6.793 -6.860 -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 1.043e-02 5.066e-03 -1.982 -2.295 -0.314 -17.60
CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 12.45
CaOH+ 7.363e-09 6.089e-09 -8.133 -8.215 -0.083 (0)
CaHSO4+ 7.108e-09 5.879e-09 -8.148 -8.231 -0.083 (0)
H(0) 1.071e-36
H2 5.355e-37 5.406e-37 -36.271 -36.267 0.004 20.00
O(0) 2.245e-15
O2 1.123e-15 1.134e-15 -14.950 -14.946 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.877 -109.964 -0.087 15.22
H2S 0.000e+00 0.000e+00 -110.065 -110.061 0.004 35.37
S-2 0.000e+00 0.000e+00 -115.250 -115.570 -0.321 (0)
S(6) 1.540e-02
SO4-2 1.043e-02 4.967e-03 -1.982 -2.304 -0.322 16.13
CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 12.45
HSO4- 1.167e-07 9.651e-08 -6.933 -7.015 -0.083 (0)
CaHSO4+ 7.108e-09 5.879e-09 -8.148 -8.231 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(314 K, 1 atm)
Anhydrite -0.17 -4.60 -4.43 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.14 -36.27 -3.13 H2
H2O(g) -1.12 -0.00 1.12 H2O
H2S(g) -108.86 -116.82 -7.96 H2S
O2(g) -11.96 -14.95 -2.99 O2
Sulfur -81.54 -77.01 4.53 S
Reaction step 18.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.16 -4.60 -4.45 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.848 Charge balance
pe = 9.602 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 42 oC) = 3023
Density (g/cm3) = 0.99342
Activity of water = 1.000
Ionic strength = 4.168e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 42.00
Electrical balance (eq) = -1.544e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070718e+02
Total O = 5.359531e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.898e-07 2.373e-07 -6.538 -6.625 -0.087 -3.11
H+ 1.653e-07 1.418e-07 -6.782 -6.848 -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 -17.58
CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 12.40
CaHSO4+ 7.449e-09 6.159e-09 -8.128 -8.211 -0.083 (0)
CaOH+ 7.153e-09 5.914e-09 -8.146 -8.228 -0.083 (0)
H(0) 1.499e-36
H2 7.493e-37 7.566e-37 -36.125 -36.121 0.004 20.00
O(0) 2.234e-15
O2 1.117e-15 1.128e-15 -14.952 -14.948 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.400 -109.487 -0.087 15.22
H2S 0.000e+00 0.000e+00 -109.585 -109.581 0.004 35.41
S-2 0.000e+00 0.000e+00 -114.757 -115.078 -0.321 (0)
S(6) 1.540e-02
SO4-2 1.042e-02 4.956e-03 -1.982 -2.305 -0.323 16.18
CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 12.40
HSO4- 1.226e-07 1.014e-07 -6.912 -6.994 -0.083 (0)
CaHSO4+ 7.449e-09 6.159e-09 -8.128 -8.211 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(315 K, 1 atm)
Anhydrite -0.16 -4.60 -4.45 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -32.99 -36.12 -3.13 H2
H2O(g) -1.09 -0.00 1.09 H2O
H2S(g) -108.38 -116.34 -7.96 H2S
O2(g) -11.95 -14.95 -2.99 O2
Sulfur -81.19 -76.68 4.51 S
Reaction step 19.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.539e-02 1.484e-02
S 1.539e-02 1.484e-02
----------------------------Description of solution----------------------------
pH = 6.837 Charge balance
pe = 9.541 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 43 oC) = 3073
Density (g/cm3) = 0.99302
Activity of water = 1.000
Ionic strength = 4.161e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 43.00
Electrical balance (eq) = -1.545e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
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- 3.010e-07 2.464e-07 -6.521 -6.608 -0.087 -3.11
H+ 1.698e-07 1.456e-07 -6.770 -6.837 -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 -17.55
CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 12.35
CaHSO4+ 7.803e-09 6.449e-09 -8.108 -8.190 -0.083 (0)
CaOH+ 6.951e-09 5.745e-09 -8.158 -8.241 -0.083 (0)
H(0) 2.082e-36
H2 1.041e-36 1.051e-36 -35.983 -35.978 0.004 20.00
O(0) 2.246e-15
O2 1.123e-15 1.134e-15 -14.950 -14.945 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.935 -109.022 -0.087 15.22
H2S 0.000e+00 0.000e+00 -109.118 -109.114 0.004 35.46
S-2 0.000e+00 0.000e+00 -114.276 -114.598 -0.321 (0)
S(6) 1.539e-02
SO4-2 1.040e-02 4.943e-03 -1.983 -2.306 -0.323 16.22
CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 12.35
HSO4- 1.287e-07 1.064e-07 -6.890 -6.973 -0.083 (0)
CaHSO4+ 7.803e-09 6.449e-09 -8.108 -8.190 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(316 K, 1 atm)
Anhydrite -0.14 -4.60 -4.46 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -32.85 -35.98 -3.13 H2
H2O(g) -1.07 -0.00 1.07 H2O
H2S(g) -107.90 -115.86 -7.96 H2S
O2(g) -11.95 -14.95 -3.00 O2
Sulfur -80.84 -76.36 4.49 S
Reaction step 20.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.13 -4.61 -4.47 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.538e-02 1.483e-02
S 1.538e-02 1.483e-02
----------------------------Description of solution----------------------------
pH = 6.826 Charge balance
pe = 9.478 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 44 oC) = 3122
Density (g/cm3) = 0.99261
Activity of water = 1.000
Ionic strength = 4.154e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 44.00
Electrical balance (eq) = -1.546e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
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- 3.125e-07 2.557e-07 -6.505 -6.592 -0.087 -3.11
H+ 1.743e-07 1.494e-07 -6.759 -6.826 -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 -17.52
CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 12.29
CaHSO4+ 8.170e-09 6.751e-09 -8.088 -8.171 -0.083 (0)
CaOH+ 6.755e-09 5.582e-09 -8.170 -8.253 -0.083 (0)
H(0) 2.906e-36
H2 1.453e-36 1.467e-36 -35.838 -35.834 0.004 20.00
O(0) 2.229e-15
O2 1.115e-15 1.125e-15 -14.953 -14.949 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.461 -108.548 -0.087 15.23
H2S 0.000e+00 0.000e+00 -108.642 -108.638 0.004 35.50
S-2 0.000e+00 0.000e+00 -113.788 -114.109 -0.322 (0)
S(6) 1.538e-02
SO4-2 1.039e-02 4.931e-03 -1.984 -2.307 -0.324 16.25
CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 12.29
HSO4- 1.351e-07 1.117e-07 -6.869 -6.952 -0.083 (0)
CaHSO4+ 8.170e-09 6.751e-09 -8.088 -8.171 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(317 K, 1 atm)
Anhydrite -0.13 -4.61 -4.47 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.70 -35.83 -3.13 H2
H2O(g) -1.05 -0.00 1.05 H2O
H2S(g) -107.42 -115.37 -7.96 H2S
O2(g) -11.94 -14.95 -3.00 O2
Sulfur -80.50 -76.03 4.46 S
Reaction step 21.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.12 -4.61 -4.49 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.814 Charge balance
pe = 9.416 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 45 oC) = 3171
Density (g/cm3) = 0.99219
Activity of water = 1.000
Ionic strength = 4.147e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 45.00
Electrical balance (eq) = -1.549e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
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- 3.243e-07 2.653e-07 -6.489 -6.576 -0.087 -3.11
H+ 1.789e-07 1.533e-07 -6.747 -6.814 -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 -17.50
CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 12.22
CaHSO4+ 8.550e-09 7.063e-09 -8.068 -8.151 -0.083 (0)
CaOH+ 6.567e-09 5.425e-09 -8.183 -8.266 -0.083 (0)
H(0) 4.033e-36
H2 2.016e-36 2.036e-36 -35.695 -35.691 0.004 20.00
O(0) 2.227e-15
O2 1.114e-15 1.124e-15 -14.953 -14.949 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.997 -108.084 -0.087 15.23
H2S 0.000e+00 0.000e+00 -108.175 -108.171 0.004 35.55
S-2 0.000e+00 0.000e+00 -113.308 -113.630 -0.322 (0)
S(6) 1.537e-02
SO4-2 1.037e-02 4.918e-03 -1.984 -2.308 -0.324 16.28
CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 12.22
HSO4- 1.418e-07 1.172e-07 -6.848 -6.931 -0.083 (0)
CaHSO4+ 8.550e-09 7.063e-09 -8.068 -8.151 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(318 K, 1 atm)
Anhydrite -0.12 -4.61 -4.49 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.56 -35.69 -3.13 H2
H2O(g) -1.03 -0.00 1.03 H2O
H2S(g) -106.94 -114.90 -7.95 H2S
O2(g) -11.94 -14.95 -3.01 O2
Sulfur -80.15 -75.71 4.44 S
Reaction step 22.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.535e-02 1.481e-02
S 1.535e-02 1.481e-02
----------------------------Description of solution----------------------------
pH = 6.803 Charge balance
pe = 9.358 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 46 oC) = 3220
Density (g/cm3) = 0.99177
Activity of water = 1.000
Ionic strength = 4.139e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 46.00
Electrical balance (eq) = -1.549e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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- 3.365e-07 2.753e-07 -6.473 -6.560 -0.087 -3.12
H+ 1.836e-07 1.573e-07 -6.736 -6.803 -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 -17.47
CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 12.16
CaHSO4+ 8.944e-09 7.387e-09 -8.048 -8.132 -0.083 (0)
CaOH+ 6.385e-09 5.274e-09 -8.195 -8.278 -0.083 (0)
H(0) 5.486e-36
H2 2.743e-36 2.769e-36 -35.562 -35.558 0.004 20.00
O(0) 2.307e-15
O2 1.154e-15 1.165e-15 -14.938 -14.934 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.567 -107.654 -0.087 15.23
H2S 0.000e+00 0.000e+00 -107.742 -107.738 0.004 35.60
S-2 0.000e+00 0.000e+00 -112.862 -113.185 -0.323 (0)
S(6) 1.535e-02
SO4-2 1.035e-02 4.904e-03 -1.985 -2.309 -0.324 16.31
CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 12.16
HSO4- 1.488e-07 1.229e-07 -6.827 -6.911 -0.083 (0)
CaHSO4+ 8.944e-09 7.387e-09 -8.048 -8.132 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(319 K, 1 atm)
Anhydrite -0.11 -4.61 -4.50 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.42 -35.56 -3.13 H2
H2O(g) -1.00 -0.00 1.00 H2O
H2S(g) -106.50 -114.46 -7.95 H2S
O2(g) -11.92 -14.93 -3.01 O2
Sulfur -79.84 -75.42 4.42 S
Reaction step 23.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.533e-02 1.479e-02
S 1.533e-02 1.479e-02
----------------------------Description of solution----------------------------
pH = 6.792 Charge balance
pe = 9.293 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 47 oC) = 3269
Density (g/cm3) = 0.99133
Activity of water = 1.000
Ionic strength = 4.130e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 47.00
Electrical balance (eq) = -1.549e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
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- 3.490e-07 2.854e-07 -6.457 -6.544 -0.087 -3.13
H+ 1.883e-07 1.613e-07 -6.725 -6.792 -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 -17.44
CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 12.09
CaHSO4+ 9.352e-09 7.723e-09 -8.029 -8.112 -0.083 (0)
CaOH+ 6.210e-09 5.128e-09 -8.207 -8.290 -0.083 (0)
H(0) 7.706e-36
H2 3.853e-36 3.890e-36 -35.414 -35.410 0.004 20.00
O(0) 2.232e-15
O2 1.116e-15 1.127e-15 -14.952 -14.948 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.080 -107.167 -0.087 15.23
H2S 0.000e+00 0.000e+00 -107.253 -107.249 0.004 35.65
S-2 0.000e+00 0.000e+00 -112.361 -112.684 -0.323 (0)
S(6) 1.533e-02
SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.325 16.32
CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 12.09
HSO4- 1.560e-07 1.288e-07 -6.807 -6.890 -0.083 (0)
CaHSO4+ 9.352e-09 7.723e-09 -8.029 -8.112 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(320 K, 1 atm)
Anhydrite -0.10 -4.61 -4.51 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.28 -35.41 -3.13 H2
H2O(g) -0.98 -0.00 0.98 H2O
H2S(g) -106.01 -113.96 -7.95 H2S
O2(g) -11.93 -14.95 -3.02 O2
Sulfur -79.48 -75.08 4.40 S
Reaction step 24.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.09 -4.62 -4.53 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.531e-02 1.477e-02
S 1.531e-02 1.477e-02
----------------------------Description of solution----------------------------
pH = 6.782 Charge balance
pe = 9.233 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 48 oC) = 3317
Density (g/cm3) = 0.99090
Activity of water = 1.000
Ionic strength = 4.121e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 48.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
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- 3.619e-07 2.959e-07 -6.441 -6.529 -0.087 -3.14
H+ 1.930e-07 1.653e-07 -6.714 -6.782 -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 -17.40
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 12.01
CaHSO4+ 9.775e-09 8.070e-09 -8.010 -8.093 -0.083 (0)
CaOH+ 6.042e-09 4.988e-09 -8.219 -8.302 -0.083 (0)
H(0) 1.062e-35
H2 5.309e-36 5.360e-36 -35.275 -35.271 0.004 20.00
O(0) 2.235e-15
O2 1.118e-15 1.128e-15 -14.952 -14.948 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.627 -106.714 -0.087 15.23
H2S 0.000e+00 0.000e+00 -106.797 -106.793 0.004 35.70
S-2 0.000e+00 0.000e+00 -111.892 -112.215 -0.323 (0)
S(6) 1.531e-02
SO4-2 1.030e-02 4.875e-03 -1.987 -2.312 -0.325 16.33
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 12.01
HSO4- 1.636e-07 1.350e-07 -6.786 -6.870 -0.083 (0)
CaHSO4+ 9.775e-09 8.070e-09 -8.010 -8.093 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(321 K, 1 atm)
Anhydrite -0.09 -4.62 -4.53 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -32.14 -35.27 -3.14 H2
H2O(g) -0.96 -0.00 0.96 H2O
H2S(g) -105.55 -113.50 -7.95 H2S
O2(g) -11.93 -14.95 -3.02 O2
Sulfur -79.15 -74.76 4.38 S
Reaction step 25.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.771 Charge balance
pe = -1.898 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 49 oC) = 3365
Density (g/cm3) = 0.99045
Activity of water = 1.000
Ionic strength = 4.111e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 49.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 50
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- 3.752e-07 3.067e-07 -6.426 -6.513 -0.088 -3.15
H+ 1.978e-07 1.694e-07 -6.704 -6.771 -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 -17.37
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 11.93
CaHSO4+ 1.021e-08 8.429e-09 -7.991 -8.074 -0.083 (0)
CaOH+ 5.879e-09 4.852e-09 -8.231 -8.314 -0.083 (0)
H(0) 2.018e-13
H2 1.009e-13 1.019e-13 -12.996 -12.992 0.004 20.00
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.232 -59.228 0.004 35.00
S(-2) 4.088e-18
HS- 2.434e-18 1.990e-18 -17.614 -17.701 -0.088 15.24
H2S 1.654e-18 1.670e-18 -17.781 -17.777 0.004 35.75
S-2 1.368e-23 6.495e-24 -22.864 -23.187 -0.324 (0)
S(6) 1.529e-02
SO4-2 1.028e-02 4.860e-03 -1.988 -2.313 -0.325 16.33
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 11.93
HSO4- 1.714e-07 1.415e-07 -6.766 -6.849 -0.083 (0)
CaHSO4+ 1.021e-08 8.429e-09 -7.991 -8.074 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(322 K, 1 atm)
Anhydrite -0.08 -4.62 -4.54 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -9.86 -12.99 -3.14 H2
H2O(g) -0.94 -0.00 0.94 H2O
H2S(g) -16.52 -24.47 -7.95 H2S
O2(g) -56.20 -59.23 -3.03 O2
Sulfur -12.39 -8.03 4.36 S
Reaction step 26.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.07 -4.62 -4.56 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.526e-02 1.472e-02
S 1.526e-02 1.472e-02
----------------------------Description of solution----------------------------
pH = 6.761 Charge balance
pe = -1.889 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 3413
Density (g/cm3) = 0.99000
Activity of water = 1.000
Ionic strength = 4.101e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 50.00
Electrical balance (eq) = -1.449e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 79
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- 3.888e-07 3.178e-07 -6.410 -6.498 -0.088 -3.17
H+ 2.027e-07 1.736e-07 -6.693 -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 -17.34
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 11.85
CaHSO4+ 1.067e-08 8.801e-09 -7.972 -8.055 -0.083 (0)
CaOH+ 5.722e-09 4.721e-09 -8.242 -8.326 -0.083 (0)
H(0) 2.018e-13
H2 1.009e-13 1.019e-13 -12.996 -12.992 0.004 20.00
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.957 -58.953 0.004 35.00
S(-2) 3.239e-18
HS- 1.924e-18 1.572e-18 -17.716 -17.804 -0.088 15.24
H2S 1.316e-18 1.328e-18 -17.881 -17.877 0.004 35.80
S-2 1.120e-23 5.311e-24 -22.951 -23.275 -0.324 (0)
S(6) 1.526e-02
SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.326 16.33
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 11.85
HSO4- 1.796e-07 1.482e-07 -6.746 -6.829 -0.083 (0)
CaHSO4+ 1.067e-08 8.801e-09 -7.972 -8.055 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 1 atm)
Anhydrite -0.07 -4.62 -4.56 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -9.86 -12.99 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -16.62 -24.56 -7.95 H2S
O2(g) -55.92 -58.95 -3.03 O2
Sulfur -12.48 -8.13 4.34 S
Reaction step 27.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.05 -4.62 -4.57 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.524e-02 1.470e-02
S 1.524e-02 1.470e-02
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = -1.881 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 51 oC) = 3460
Density (g/cm3) = 0.98954
Activity of water = 1.000
Ionic strength = 4.090e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 51.00
Electrical balance (eq) = -1.774e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 47
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- 4.028e-07 3.292e-07 -6.395 -6.483 -0.088 -3.19
H+ 2.076e-07 1.777e-07 -6.683 -6.750 -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 -17.30
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 11.76
CaHSO4+ 1.113e-08 9.185e-09 -7.953 -8.037 -0.084 (0)
CaOH+ 5.570e-09 4.595e-09 -8.254 -8.338 -0.084 (0)
H(0) 2.019e-13
H2 1.009e-13 1.019e-13 -12.996 -12.992 0.004 20.00
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.683 -58.679 0.004 35.00
S(-2) 2.569e-18
HS- 1.522e-18 1.243e-18 -17.818 -17.905 -0.088 15.24
H2S 1.048e-18 1.057e-18 -17.980 -17.976 0.004 35.85
S-2 9.173e-24 4.348e-24 -23.037 -23.362 -0.324 (0)
S(6) 1.524e-02
SO4-2 1.023e-02 4.829e-03 -1.990 -2.316 -0.326 16.31
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 11.76
HSO4- 1.881e-07 1.552e-07 -6.726 -6.809 -0.084 (0)
CaHSO4+ 1.113e-08 9.185e-09 -7.953 -8.037 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(324 K, 1 atm)
Anhydrite -0.05 -4.62 -4.57 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -9.86 -12.99 -3.14 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -16.71 -24.66 -7.95 H2S
O2(g) -55.64 -58.68 -3.03 O2
Sulfur -12.56 -8.24 4.32 S
Reaction step 28.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.04 -4.63 -4.58 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.521e-02 1.467e-02
S 1.521e-02 1.467e-02
----------------------------Description of solution----------------------------
pH = 6.740 Charge balance
pe = 9.028 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 52 oC) = 3507
Density (g/cm3) = 0.98907
Activity of water = 1.000
Ionic strength = 4.079e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 52.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070711e+02
Total O = 5.359422e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.173e-07 3.409e-07 -6.380 -6.467 -0.088 -3.21
H+ 2.125e-07 1.819e-07 -6.673 -6.740 -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 -17.27
CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 11.67
CaHSO4+ 1.162e-08 9.582e-09 -7.935 -8.019 -0.084 (0)
CaOH+ 5.424e-09 4.474e-09 -8.266 -8.349 -0.084 (0)
H(0) 3.187e-35
H2 1.593e-35 1.608e-35 -34.798 -34.794 0.004 20.00
O(0) 3.117e-15
O2 1.559e-15 1.573e-15 -14.807 -14.803 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.126 -105.214 -0.088 15.24
H2S 0.000e+00 0.000e+00 -105.285 -105.281 0.004 35.90
S-2 0.000e+00 0.000e+00 -110.331 -110.655 -0.325 (0)
S(6) 1.521e-02
SO4-2 1.020e-02 4.812e-03 -1.991 -2.318 -0.326 16.30
CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 11.67
HSO4- 1.969e-07 1.624e-07 -6.706 -6.789 -0.084 (0)
CaHSO4+ 1.162e-08 9.582e-09 -7.935 -8.019 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(325 K, 1 atm)
Anhydrite -0.04 -4.63 -4.58 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.66 -34.79 -3.14 H2
H2O(g) -0.87 -0.00 0.87 H2O
H2S(g) -104.01 -111.95 -7.94 H2S
O2(g) -11.77 -14.80 -3.04 O2
Sulfur -78.05 -73.74 4.30 S
Reaction step 29.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.517e-02 1.464e-02
S 1.517e-02 1.464e-02
----------------------------Description of solution----------------------------
pH = 6.730 Charge balance
pe = 8.969 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 53 oC) = 3554
Density (g/cm3) = 0.98860
Activity of water = 1.000
Ionic strength = 4.068e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 53.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
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- 4.321e-07 3.530e-07 -6.364 -6.452 -0.088 -3.24
H+ 2.175e-07 1.862e-07 -6.663 -6.730 -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 -17.23
CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 11.58
CaHSO4+ 1.212e-08 9.992e-09 -7.917 -8.000 -0.084 (0)
CaOH+ 5.282e-09 4.356e-09 -8.277 -8.361 -0.084 (0)
H(0) 4.346e-35
H2 2.173e-35 2.194e-35 -34.663 -34.659 0.004 20.00
O(0) 3.125e-15
O2 1.562e-15 1.577e-15 -14.806 -14.802 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -104.688 -104.776 -0.088 15.24
H2S 0.000e+00 0.000e+00 -104.844 -104.840 0.004 35.96
S-2 0.000e+00 0.000e+00 -109.877 -110.202 -0.325 (0)
S(6) 1.517e-02
SO4-2 1.017e-02 4.796e-03 -1.993 -2.319 -0.326 16.27
CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 11.58
HSO4- 2.061e-07 1.700e-07 -6.686 -6.770 -0.084 (0)
CaHSO4+ 1.212e-08 9.992e-09 -7.917 -8.000 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(326 K, 1 atm)
Anhydrite -0.03 -4.63 -4.60 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.52 -34.66 -3.14 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -103.56 -111.51 -7.94 H2S
O2(g) -11.76 -14.80 -3.04 O2
Sulfur -77.73 -73.44 4.28 S
Reaction step 30.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.02 -4.63 -4.61 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.514e-02 1.460e-02
S 1.514e-02 1.460e-02
----------------------------Description of solution----------------------------
pH = 6.720 Charge balance
pe = 8.873 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 54 oC) = 3600
Density (g/cm3) = 0.98812
Activity of water = 1.000
Ionic strength = 4.056e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 54.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
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- 4.473e-07 3.654e-07 -6.349 -6.437 -0.088 -3.26
H+ 2.225e-07 1.904e-07 -6.653 -6.720 -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 -17.19
CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 11.48
CaHSO4+ 1.263e-08 1.041e-08 -7.899 -7.982 -0.084 (0)
CaOH+ 5.146e-09 4.243e-09 -8.289 -8.372 -0.084 (0)
H(0) 7.017e-35
H2 3.508e-35 3.541e-35 -34.455 -34.451 0.004 20.00
O(0) 2.227e-15
O2 1.113e-15 1.124e-15 -14.953 -14.949 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.956 -104.044 -0.088 15.25
H2S 0.000e+00 0.000e+00 -104.110 -104.106 0.004 36.01
S-2 0.000e+00 0.000e+00 -109.130 -109.456 -0.325 (0)
S(6) 1.514e-02
SO4-2 1.014e-02 4.779e-03 -1.994 -2.321 -0.327 16.24
CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 11.48
HSO4- 2.157e-07 1.778e-07 -6.666 -6.750 -0.084 (0)
CaHSO4+ 1.263e-08 1.041e-08 -7.899 -7.982 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(327 K, 1 atm)
Anhydrite -0.02 -4.63 -4.61 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.31 -34.45 -3.14 H2
H2O(g) -0.83 -0.00 0.83 H2O
H2S(g) -102.82 -110.76 -7.94 H2S
O2(g) -11.90 -14.95 -3.05 O2
Sulfur -77.18 -72.92 4.26 S
Reaction step 31.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.510e-02 1.457e-02
S 1.510e-02 1.457e-02
----------------------------Description of solution----------------------------
pH = 6.711 Charge balance
pe = 8.816 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 55 oC) = 3646
Density (g/cm3) = 0.98763
Activity of water = 1.000
Ionic strength = 4.043e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.607e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 55.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
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- 4.630e-07 3.781e-07 -6.334 -6.422 -0.088 -3.29
H+ 2.276e-07 1.947e-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 -17.15
CaSO4 4.994e-03 5.041e-03 -2.302 -2.297 0.004 11.38
CaHSO4+ 1.316e-08 1.085e-08 -7.881 -7.965 -0.084 (0)
CaOH+ 5.014e-09 4.134e-09 -8.300 -8.384 -0.084 (0)
H(0) 9.473e-35
H2 4.737e-35 4.781e-35 -34.325 -34.320 0.004 20.00
O(0) 2.261e-15
O2 1.130e-15 1.141e-15 -14.947 -14.943 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.535 -103.623 -0.088 15.25
H2S 0.000e+00 0.000e+00 -103.685 -103.681 0.004 36.06
S-2 0.000e+00 0.000e+00 -108.694 -109.019 -0.325 (0)
S(6) 1.510e-02
SO4-2 1.011e-02 4.761e-03 -1.995 -2.322 -0.327 16.20
CaSO4 4.994e-03 5.041e-03 -2.302 -2.297 0.004 11.38
HSO4- 2.256e-07 1.860e-07 -6.647 -6.731 -0.084 (0)
CaHSO4+ 1.316e-08 1.085e-08 -7.881 -7.965 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(328 K, 1 atm)
Anhydrite -0.01 -4.64 -4.63 CaSO4
Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -31.18 -34.32 -3.14 H2
H2O(g) -0.81 -0.00 0.81 H2O
H2S(g) -102.39 -110.33 -7.94 H2S
O2(g) -11.89 -14.94 -3.05 O2
Sulfur -76.87 -72.63 4.25 S
Reaction step 32.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.64 -4.64 1.000e+00 1.984e+00 9.844e-01
Gypsum -0.00 -4.64 -4.64 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.502e-02 1.556e-02
S 1.502e-02 1.556e-02
----------------------------Description of solution----------------------------
pH = 6.701 Charge balance
pe = 8.748 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 56 oC) = 3683
Density (g/cm3) = 0.98713
Activity of water = 1.000
Ionic strength = 4.020e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 56.00
Electrical balance (eq) = -1.573e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756846e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.787e-07 3.909e-07 -6.320 -6.408 -0.088 -3.33
H+ 2.328e-07 1.992e-07 -6.633 -6.701 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29
Ca 1.502e-02
Ca+2 1.005e-02 4.826e-03 -1.998 -2.316 -0.319 -17.11
CaSO4 4.970e-03 5.016e-03 -2.304 -2.300 0.004 11.27
CaHSO4+ 1.367e-08 1.127e-08 -7.864 -7.948 -0.084 (0)
CaOH+ 4.875e-09 4.019e-09 -8.312 -8.396 -0.084 (0)
H(0) 1.343e-34
H2 6.715e-35 6.778e-35 -34.173 -34.169 0.004 20.00
O(0) 2.073e-15
O2 1.037e-15 1.046e-15 -14.984 -14.980 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.028 -103.116 -0.088 15.25
H2S 0.000e+00 0.000e+00 -103.176 -103.171 0.004 36.12
S-2 0.000e+00 0.000e+00 -108.173 -108.498 -0.325 (0)
S(6) 1.502e-02
SO4-2 1.005e-02 4.735e-03 -1.998 -2.325 -0.327 16.15
CaSO4 4.970e-03 5.016e-03 -2.304 -2.300 0.004 11.27
HSO4- 2.356e-07 1.942e-07 -6.628 -6.712 -0.084 (0)
CaHSO4+ 1.367e-08 1.127e-08 -7.864 -7.948 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(329 K, 1 atm)
Anhydrite 0.00 -4.64 -4.64 CaSO4
Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -31.03 -34.17 -3.14 H2
H2O(g) -0.79 -0.00 0.79 H2O
H2S(g) -101.88 -109.82 -7.94 H2S
O2(g) -11.93 -14.98 -3.05 O2
Sulfur -76.50 -72.27 4.23 S
Reaction step 33.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.848e-01
Gypsum -0.01 -4.66 -4.64 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.468e-02 1.521e-02
S 1.468e-02 1.521e-02
----------------------------Description of solution----------------------------
pH = 6.690 Charge balance
pe = 8.691 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 57 oC) = 3671
Density (g/cm3) = 0.98660
Activity of water = 1.000
Ionic strength = 3.938e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 57.00
Electrical balance (eq) = -1.570e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756707e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.929e-07 4.031e-07 -6.307 -6.395 -0.087 -3.37
H+ 2.385e-07 2.042e-07 -6.622 -6.690 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30
Ca 1.468e-02
Ca+2 9.845e-03 4.746e-03 -2.007 -2.324 -0.317 -17.07
CaSO4 4.839e-03 4.883e-03 -2.315 -2.311 0.004 11.16
CaHSO4+ 1.390e-08 1.147e-08 -7.857 -7.940 -0.083 (0)
CaOH+ 4.671e-09 3.855e-09 -8.331 -8.414 -0.083 (0)
H(0) 1.821e-34
H2 9.105e-35 9.188e-35 -34.041 -34.037 0.004 20.00
O(0) 2.072e-15
O2 1.036e-15 1.046e-15 -14.985 -14.981 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.603 -102.691 -0.087 15.25
H2S 0.000e+00 0.000e+00 -102.745 -102.742 0.004 36.17
S-2 0.000e+00 0.000e+00 -107.736 -108.059 -0.323 (0)
S(6) 1.468e-02
SO4-2 9.845e-03 4.658e-03 -2.007 -2.332 -0.325 16.09
CaSO4 4.839e-03 4.883e-03 -2.315 -2.311 0.004 11.16
HSO4- 2.437e-07 2.011e-07 -6.613 -6.697 -0.083 (0)
CaHSO4+ 1.390e-08 1.147e-08 -7.857 -7.940 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(330 K, 1 atm)
Anhydrite -0.00 -4.66 -4.66 CaSO4
Gypsum -0.01 -4.66 -4.64 CaSO4:2H2O
H2(g) -30.90 -34.04 -3.14 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -101.44 -109.38 -7.94 H2S
O2(g) -11.93 -14.98 -3.06 O2
Sulfur -76.19 -71.98 4.21 S
Reaction step 34.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.851e-01
Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.435e-02 1.487e-02
S 1.435e-02 1.487e-02
----------------------------Description of solution----------------------------
pH = 6.679 Charge balance
pe = 8.635 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 58 oC) = 3658
Density (g/cm3) = 0.98605
Activity of water = 1.000
Ionic strength = 3.857e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 58.00
Electrical balance (eq) = -1.567e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756570e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.074e-07 4.155e-07 -6.295 -6.381 -0.087 -3.41
H+ 2.443e-07 2.093e-07 -6.612 -6.679 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31
Ca 1.435e-02
Ca+2 9.642e-03 4.667e-03 -2.016 -2.331 -0.315 -17.03
CaSO4 4.710e-03 4.753e-03 -2.327 -2.323 0.004 11.04
CaHSO4+ 1.414e-08 1.168e-08 -7.850 -7.933 -0.083 (0)
CaOH+ 4.477e-09 3.699e-09 -8.349 -8.432 -0.083 (0)
H(0) 2.459e-34
H2 1.230e-34 1.241e-34 -33.910 -33.906 0.004 20.00
O(0) 2.081e-15
O2 1.040e-15 1.050e-15 -14.983 -14.979 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.185 -102.272 -0.087 15.25
H2S 0.000e+00 0.000e+00 -102.322 -102.318 0.004 36.23
S-2 0.000e+00 0.000e+00 -107.305 -107.627 -0.322 (0)
S(6) 1.435e-02
SO4-2 9.642e-03 4.583e-03 -2.016 -2.339 -0.323 16.03
CaSO4 4.710e-03 4.753e-03 -2.327 -2.323 0.004 11.04
HSO4- 2.520e-07 2.082e-07 -6.599 -6.682 -0.083 (0)
CaHSO4+ 1.414e-08 1.168e-08 -7.850 -7.933 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(331 K, 1 atm)
Anhydrite -0.00 -4.67 -4.67 CaSO4
Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O
H2(g) -30.77 -33.91 -3.14 H2
H2O(g) -0.75 -0.00 0.75 H2O
H2S(g) -101.01 -108.95 -7.94 H2S
O2(g) -11.92 -14.98 -3.06 O2
Sulfur -75.88 -71.69 4.19 S
Reaction step 35.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.68 -4.68 1.000e+00 1.985e+00 9.855e-01
Gypsum -0.03 -4.68 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.403e-02 1.453e-02
S 1.403e-02 1.453e-02
----------------------------Description of solution----------------------------
pH = 6.669 Charge balance
pe = 8.578 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 59 oC) = 3644
Density (g/cm3) = 0.98551
Activity of water = 1.000
Ionic strength = 3.778e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 59.00
Electrical balance (eq) = -1.565e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756435e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.222e-07 4.282e-07 -6.282 -6.368 -0.086 -3.45
H+ 2.501e-07 2.144e-07 -6.602 -6.669 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32
Ca 1.403e-02
Ca+2 9.444e-03 4.589e-03 -2.025 -2.338 -0.313 -16.99
CaSO4 4.585e-03 4.625e-03 -2.339 -2.335 0.004 10.92
CaHSO4+ 1.438e-08 1.189e-08 -7.842 -7.925 -0.082 (0)
CaOH+ 4.293e-09 3.550e-09 -8.367 -8.450 -0.082 (0)
H(0) 3.326e-34
H2 1.663e-34 1.677e-34 -33.779 -33.775 0.004 20.00
O(0) 2.076e-15
O2 1.038e-15 1.047e-15 -14.984 -14.980 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.764 -101.850 -0.086 15.25
H2S 0.000e+00 0.000e+00 -101.895 -101.892 0.004 36.28
S-2 0.000e+00 0.000e+00 -106.872 -107.191 -0.320 (0)
S(6) 1.403e-02
SO4-2 9.444e-03 4.508e-03 -2.025 -2.346 -0.321 15.95
CaSO4 4.585e-03 4.625e-03 -2.339 -2.335 0.004 10.92
HSO4- 2.605e-07 2.155e-07 -6.584 -6.667 -0.082 (0)
CaHSO4+ 1.438e-08 1.189e-08 -7.842 -7.925 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(332 K, 1 atm)
Anhydrite 0.00 -4.68 -4.68 CaSO4
Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O
H2(g) -30.64 -33.78 -3.14 H2
H2O(g) -0.73 -0.00 0.73 H2O
H2S(g) -100.58 -108.52 -7.94 H2S
O2(g) -11.92 -14.98 -3.06 O2
Sulfur -75.57 -71.40 4.17 S
Reaction step 36.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.70 -4.70 1.000e+00 1.986e+00 9.858e-01
Gypsum -0.05 -4.70 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.371e-02 1.421e-02
S 1.371e-02 1.421e-02
----------------------------Description of solution----------------------------
pH = 6.658 Charge balance
pe = 8.522 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 60 oC) = 3630
Density (g/cm3) = 0.98495
Activity of water = 1.000
Ionic strength = 3.700e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 60.00
Electrical balance (eq) = -1.563e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756304e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.373e-07 4.411e-07 -6.270 -6.355 -0.086 -3.49
H+ 2.560e-07 2.197e-07 -6.592 -6.658 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32
Ca 1.371e-02
Ca+2 9.249e-03 4.512e-03 -2.034 -2.346 -0.312 -16.95
CaSO4 4.462e-03 4.501e-03 -2.350 -2.347 0.004 10.80
CaHSO4+ 1.461e-08 1.210e-08 -7.835 -7.917 -0.082 (0)
CaOH+ 4.116e-09 3.408e-09 -8.385 -8.467 -0.082 (0)
H(0) 4.486e-34
H2 2.243e-34 2.262e-34 -33.649 -33.645 0.004 20.00
O(0) 2.073e-15
O2 1.037e-15 1.046e-15 -14.984 -14.981 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.346 -101.432 -0.086 15.25
H2S 0.000e+00 0.000e+00 -101.473 -101.469 0.004 36.34
S-2 0.000e+00 0.000e+00 -106.442 -106.760 -0.318 (0)
S(6) 1.371e-02
SO4-2 9.249e-03 4.434e-03 -2.034 -2.353 -0.319 15.87
CaSO4 4.462e-03 4.501e-03 -2.350 -2.347 0.004 10.80
HSO4- 2.693e-07 2.230e-07 -6.570 -6.652 -0.082 (0)
CaHSO4+ 1.461e-08 1.210e-08 -7.835 -7.917 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(333 K, 1 atm)
Anhydrite -0.00 -4.70 -4.70 CaSO4
Gypsum -0.05 -4.70 -4.65 CaSO4:2H2O
H2(g) -30.51 -33.65 -3.14 H2
H2O(g) -0.71 -0.00 0.71 H2O
H2S(g) -100.15 -108.09 -7.94 H2S
O2(g) -11.92 -14.98 -3.06 O2
Sulfur -75.26 -71.11 4.15 S
Reaction step 37.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.861e-01
Gypsum -0.06 -4.71 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.340e-02 1.388e-02
S 1.340e-02 1.388e-02
----------------------------Description of solution----------------------------
pH = 6.648 Charge balance
pe = 8.466 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 61 oC) = 3615
Density (g/cm3) = 0.98439
Activity of water = 1.000
Ionic strength = 3.623e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 61.00
Electrical balance (eq) = -1.561e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756175e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.527e-07 4.543e-07 -6.258 -6.343 -0.085 -3.54
H+ 2.620e-07 2.249e-07 -6.582 -6.648 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33
Ca 1.340e-02
Ca+2 9.058e-03 4.437e-03 -2.043 -2.353 -0.310 -16.90
CaSO4 4.342e-03 4.379e-03 -2.362 -2.359 0.004 10.67
CaHSO4+ 1.485e-08 1.231e-08 -7.828 -7.910 -0.082 (0)
CaOH+ 3.948e-09 3.272e-09 -8.404 -8.485 -0.082 (0)
H(0) 6.036e-34
H2 3.018e-34 3.043e-34 -33.520 -33.517 0.004 20.00
O(0) 2.074e-15
O2 1.037e-15 1.046e-15 -14.984 -14.981 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.933 -101.018 -0.085 15.25
H2S 0.000e+00 0.000e+00 -101.054 -101.050 0.004 36.40
S-2 0.000e+00 0.000e+00 -106.017 -106.332 -0.316 (0)
S(6) 1.340e-02
SO4-2 9.057e-03 4.362e-03 -2.043 -2.360 -0.317 15.79
CaSO4 4.342e-03 4.379e-03 -2.362 -2.359 0.004 10.67
HSO4- 2.783e-07 2.307e-07 -6.555 -6.637 -0.082 (0)
CaHSO4+ 1.485e-08 1.231e-08 -7.828 -7.910 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(334 K, 1 atm)
Anhydrite 0.00 -4.71 -4.71 CaSO4
Gypsum -0.06 -4.71 -4.66 CaSO4:2H2O
H2(g) -30.38 -33.52 -3.14 H2
H2O(g) -0.69 -0.00 0.69 H2O
H2S(g) -99.73 -107.67 -7.94 H2S
O2(g) -11.91 -14.98 -3.07 O2
Sulfur -74.95 -70.82 4.13 S
Reaction step 38.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.986e+00 9.864e-01
Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.310e-02 1.357e-02
S 1.310e-02 1.357e-02
----------------------------Description of solution----------------------------
pH = 6.638 Charge balance
pe = 8.410 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 62 oC) = 3599
Density (g/cm3) = 0.98383
Activity of water = 1.000
Ionic strength = 3.548e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 62.00
Electrical balance (eq) = -1.559e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756048e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.684e-07 4.678e-07 -6.245 -6.330 -0.085 -3.59
H+ 2.680e-07 2.303e-07 -6.572 -6.638 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34
Ca 1.310e-02
Ca+2 8.870e-03 4.362e-03 -2.052 -2.360 -0.308 -16.86
CaSO4 4.225e-03 4.260e-03 -2.374 -2.371 0.004 10.54
CaHSO4+ 1.508e-08 1.251e-08 -7.822 -7.903 -0.081 (0)
CaOH+ 3.788e-09 3.143e-09 -8.422 -8.503 -0.081 (0)
H(0) 8.109e-34
H2 4.055e-34 4.088e-34 -33.392 -33.388 0.004 20.00
O(0) 2.074e-15
O2 1.037e-15 1.045e-15 -14.984 -14.981 0.004 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.521 -100.606 -0.085 15.25
H2S 0.000e+00 0.000e+00 -100.637 -100.633 0.004 36.46
S-2 0.000e+00 0.000e+00 -105.593 -105.907 -0.314 (0)
S(6) 1.310e-02
SO4-2 8.870e-03 4.290e-03 -2.052 -2.368 -0.315 15.69
CaSO4 4.225e-03 4.260e-03 -2.374 -2.371 0.004 10.54
HSO4- 2.876e-07 2.386e-07 -6.541 -6.622 -0.081 (0)
CaHSO4+ 1.508e-08 1.251e-08 -7.822 -7.903 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(335 K, 1 atm)
Anhydrite 0.00 -4.73 -4.73 CaSO4
Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O
H2(g) -30.25 -33.39 -3.14 H2
H2O(g) -0.67 -0.00 0.67 H2O
H2S(g) -99.31 -107.24 -7.94 H2S
O2(g) -11.91 -14.98 -3.07 O2
Sulfur -74.65 -70.54 4.11 S
Reaction step 39.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.74 -4.74 1.000e+00 1.987e+00 9.867e-01
Gypsum -0.08 -4.74 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.280e-02 1.326e-02
S 1.280e-02 1.326e-02
----------------------------Description of solution----------------------------
pH = 6.628 Charge balance
pe = 8.355 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 3583
Density (g/cm3) = 0.98326
Activity of water = 1.000
Ionic strength = 3.474e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 63.00
Electrical balance (eq) = -1.557e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755925e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.843e-07 4.815e-07 -6.233 -6.317 -0.084 -3.65
H+ 2.741e-07 2.357e-07 -6.562 -6.628 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35
Ca 1.280e-02
Ca+2 8.686e-03 4.289e-03 -2.061 -2.368 -0.306 -16.81
CaSO4 4.110e-03 4.143e-03 -2.386 -2.383 0.003 10.41
CaHSO4+ 1.532e-08 1.272e-08 -7.815 -7.895 -0.081 (0)
CaOH+ 3.635e-09 3.019e-09 -8.440 -8.520 -0.081 (0)
H(0) 1.085e-33
H2 5.425e-34 5.469e-34 -33.266 -33.262 0.003 20.00
O(0) 2.083e-15
O2 1.041e-15 1.050e-15 -14.982 -14.979 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.116 -100.200 -0.084 15.25
H2S 0.000e+00 0.000e+00 -100.226 -100.223 0.003 36.51
S-2 0.000e+00 0.000e+00 -105.176 -105.488 -0.312 (0)
S(6) 1.280e-02
SO4-2 8.686e-03 4.219e-03 -2.061 -2.375 -0.314 15.59
CaSO4 4.110e-03 4.143e-03 -2.386 -2.383 0.003 10.41
HSO4- 2.971e-07 2.467e-07 -6.527 -6.608 -0.081 (0)
CaHSO4+ 1.532e-08 1.272e-08 -7.815 -7.895 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.00 -4.74 -4.74 CaSO4
Gypsum -0.08 -4.74 -4.67 CaSO4:2H2O
H2(g) -30.12 -33.26 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -98.89 -106.83 -7.94 H2S
O2(g) -11.91 -14.98 -3.07 O2
Sulfur -74.35 -70.26 4.09 S
Reaction step 40.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.870e-01
Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.250e-02 1.295e-02
S 1.250e-02 1.295e-02
----------------------------Description of solution----------------------------
pH = 6.618 Charge balance
pe = 8.300 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 64 oC) = 3566
Density (g/cm3) = 0.98269
Activity of water = 1.000
Ionic strength = 3.402e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 64.00
Electrical balance (eq) = -1.556e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755803e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.006e-07 4.955e-07 -6.221 -6.305 -0.084 -3.70
H+ 2.802e-07 2.411e-07 -6.552 -6.618 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36
Ca 1.250e-02
Ca+2 8.505e-03 4.217e-03 -2.070 -2.375 -0.305 -16.77
CaSO4 3.998e-03 4.030e-03 -2.398 -2.395 0.003 10.27
CaHSO4+ 1.555e-08 1.293e-08 -7.808 -7.888 -0.080 (0)
CaOH+ 3.489e-09 2.901e-09 -8.457 -8.537 -0.080 (0)
H(0) 1.453e-33
H2 7.267e-34 7.324e-34 -33.139 -33.135 0.003 20.00
O(0) 2.080e-15
O2 1.040e-15 1.048e-15 -14.983 -14.980 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.709 -99.793 -0.084 15.25
H2S 0.000e+00 0.000e+00 -99.814 -99.810 0.003 36.57
S-2 0.000e+00 0.000e+00 -104.757 -105.067 -0.310 (0)
S(6) 1.250e-02
SO4-2 8.505e-03 4.149e-03 -2.070 -2.382 -0.312 15.49
CaSO4 3.998e-03 4.030e-03 -2.398 -2.395 0.003 10.27
HSO4- 3.068e-07 2.551e-07 -6.513 -6.593 -0.080 (0)
CaHSO4+ 1.555e-08 1.293e-08 -7.808 -7.888 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(337 K, 1 atm)
Anhydrite -0.00 -4.76 -4.76 CaSO4
Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O
H2(g) -30.00 -33.14 -3.14 H2
H2O(g) -0.63 -0.00 0.63 H2O
H2S(g) -98.48 -106.41 -7.93 H2S
O2(g) -11.90 -14.98 -3.08 O2
Sulfur -74.05 -69.97 4.08 S
Reaction step 41.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.987e+00 9.873e-01
Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.222e-02 1.266e-02
S 1.222e-02 1.266e-02
----------------------------Description of solution----------------------------
pH = 6.608 Charge balance
pe = 8.245 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 65 oC) = 3549
Density (g/cm3) = 0.98212
Activity of water = 1.000
Ionic strength = 3.331e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 65.00
Electrical balance (eq) = -1.555e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755685e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.171e-07 5.098e-07 -6.210 -6.293 -0.083 -3.76
H+ 2.864e-07 2.467e-07 -6.543 -6.608 -0.065 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37
Ca 1.222e-02
Ca+2 8.328e-03 4.145e-03 -2.079 -2.382 -0.303 -16.72
CaSO4 3.889e-03 3.919e-03 -2.410 -2.407 0.003 10.12
CaHSO4+ 1.579e-08 1.314e-08 -7.802 -7.881 -0.080 (0)
CaOH+ 3.350e-09 2.788e-09 -8.475 -8.555 -0.080 (0)
H(0) 1.945e-33
H2 9.723e-34 9.798e-34 -33.012 -33.009 0.003 20.00
O(0) 2.075e-15
O2 1.038e-15 1.046e-15 -14.984 -14.981 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.303 -99.386 -0.083 15.25
H2S 0.000e+00 0.000e+00 -99.402 -99.399 0.003 36.63
S-2 0.000e+00 0.000e+00 -104.339 -104.647 -0.308 (0)
S(6) 1.222e-02
SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 15.37
CaSO4 3.889e-03 3.919e-03 -2.410 -2.407 0.003 10.12
HSO4- 3.168e-07 2.637e-07 -6.499 -6.579 -0.080 (0)
CaHSO4+ 1.579e-08 1.314e-08 -7.802 -7.881 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(338 K, 1 atm)
Anhydrite 0.00 -4.77 -4.77 CaSO4
Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O
H2(g) -29.87 -33.01 -3.14 H2
H2O(g) -0.61 -0.00 0.61 H2O
H2S(g) -98.06 -105.99 -7.93 H2S
O2(g) -11.90 -14.98 -3.08 O2
Sulfur -73.75 -69.69 4.06 S
Reaction step 42.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.79 -4.79 1.000e+00 1.988e+00 9.876e-01
Gypsum -0.11 -4.79 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.194e-02 1.237e-02
S 1.194e-02 1.237e-02
----------------------------Description of solution----------------------------
pH = 6.598 Charge balance
pe = 8.191 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 66 oC) = 3531
Density (g/cm3) = 0.98153
Activity of water = 1.000
Ionic strength = 3.262e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 66.00
Electrical balance (eq) = -1.553e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755568e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.340e-07 5.244e-07 -6.198 -6.280 -0.082 -3.82
H+ 2.927e-07 2.522e-07 -6.534 -6.598 -0.065 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38
Ca 1.194e-02
Ca+2 8.155e-03 4.075e-03 -2.089 -2.390 -0.301 -16.67
CaSO4 3.782e-03 3.810e-03 -2.422 -2.419 0.003 9.98
CaHSO4+ 1.602e-08 1.335e-08 -7.795 -7.875 -0.079 (0)
CaOH+ 3.217e-09 2.680e-09 -8.493 -8.572 -0.079 (0)
H(0) 2.595e-33
H2 1.297e-33 1.307e-33 -32.887 -32.884 0.003 20.00
O(0) 2.074e-15
O2 1.037e-15 1.045e-15 -14.984 -14.981 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.902 -98.984 -0.082 15.25
H2S 0.000e+00 0.000e+00 -98.995 -98.992 0.003 36.69
S-2 0.000e+00 0.000e+00 -103.925 -104.232 -0.307 (0)
S(6) 1.194e-02
SO4-2 8.154e-03 4.013e-03 -2.089 -2.397 -0.308 15.25
CaSO4 3.782e-03 3.810e-03 -2.422 -2.419 0.003 9.98
HSO4- 3.270e-07 2.725e-07 -6.485 -6.565 -0.079 (0)
CaHSO4+ 1.602e-08 1.335e-08 -7.795 -7.875 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(339 K, 1 atm)
Anhydrite -0.00 -4.79 -4.79 CaSO4
Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O
H2(g) -29.75 -32.88 -3.14 H2
H2O(g) -0.59 -0.00 0.59 H2O
H2S(g) -97.65 -105.58 -7.93 H2S
O2(g) -11.90 -14.98 -3.08 O2
Sulfur -73.45 -69.41 4.04 S
Reaction step 43.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.879e-01
Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.166e-02 1.208e-02
S 1.166e-02 1.208e-02
----------------------------Description of solution----------------------------
pH = 6.589 Charge balance
pe = 8.136 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 67 oC) = 3513
Density (g/cm3) = 0.98095
Activity of water = 1.000
Ionic strength = 3.194e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 67.00
Electrical balance (eq) = -1.552e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755454e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.512e-07 5.393e-07 -6.186 -6.268 -0.082 -3.89
H+ 2.990e-07 2.579e-07 -6.524 -6.589 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39
Ca 1.166e-02
Ca+2 7.984e-03 4.006e-03 -2.098 -2.397 -0.300 -16.62
CaSO4 3.677e-03 3.704e-03 -2.434 -2.431 0.003 9.83
CaHSO4+ 1.625e-08 1.356e-08 -7.789 -7.868 -0.079 (0)
CaOH+ 3.089e-09 2.577e-09 -8.510 -8.589 -0.079 (0)
H(0) 3.459e-33
H2 1.729e-33 1.742e-33 -32.762 -32.759 0.003 20.00
O(0) 2.071e-15
O2 1.035e-15 1.043e-15 -14.985 -14.982 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.502 -98.584 -0.082 15.25
H2S 0.000e+00 0.000e+00 -98.590 -98.587 0.003 36.75
S-2 0.000e+00 0.000e+00 -103.513 -103.818 -0.305 (0)
S(6) 1.166e-02
SO4-2 7.984e-03 3.946e-03 -2.098 -2.404 -0.306 15.12
CaSO4 3.677e-03 3.704e-03 -2.434 -2.431 0.003 9.83
HSO4- 3.375e-07 2.815e-07 -6.472 -6.550 -0.079 (0)
CaHSO4+ 1.625e-08 1.356e-08 -7.789 -7.868 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(340 K, 1 atm)
Anhydrite -0.00 -4.80 -4.80 CaSO4
Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O
H2(g) -29.62 -32.76 -3.14 H2
H2O(g) -0.57 -0.00 0.57 H2O
H2S(g) -97.24 -105.17 -7.93 H2S
O2(g) -11.90 -14.98 -3.08 O2
Sulfur -73.16 -69.14 4.02 S
Reaction step 44.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.82 -4.82 1.000e+00 1.988e+00 9.882e-01
Gypsum -0.13 -4.82 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.139e-02 1.180e-02
S 1.139e-02 1.180e-02
----------------------------Description of solution----------------------------
pH = 6.579 Charge balance
pe = 8.083 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 68 oC) = 3494
Density (g/cm3) = 0.98035
Activity of water = 1.000
Ionic strength = 3.127e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 68.00
Electrical balance (eq) = -1.552e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755343e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.687e-07 5.545e-07 -6.175 -6.256 -0.081 -3.95
H+ 3.054e-07 2.635e-07 -6.515 -6.579 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.41
Ca 1.139e-02
Ca+2 7.817e-03 3.938e-03 -2.107 -2.405 -0.298 -16.57
CaSO4 3.575e-03 3.601e-03 -2.447 -2.444 0.003 9.67
CaHSO4+ 1.649e-08 1.377e-08 -7.783 -7.861 -0.078 (0)
CaOH+ 2.968e-09 2.479e-09 -8.528 -8.606 -0.078 (0)
H(0) 4.589e-33
H2 2.295e-33 2.311e-33 -32.639 -32.636 0.003 20.00
O(0) 2.079e-15
O2 1.040e-15 1.047e-15 -14.983 -14.980 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.109 -98.191 -0.081 15.25
H2S 0.000e+00 0.000e+00 -98.191 -98.188 0.003 36.82
S-2 0.000e+00 0.000e+00 -103.109 -103.412 -0.303 (0)
S(6) 1.139e-02
SO4-2 7.817e-03 3.880e-03 -2.107 -2.411 -0.304 14.99
CaSO4 3.575e-03 3.601e-03 -2.447 -2.444 0.003 9.67
HSO4- 3.483e-07 2.908e-07 -6.458 -6.536 -0.078 (0)
CaHSO4+ 1.649e-08 1.377e-08 -7.783 -7.861 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(341 K, 1 atm)
Anhydrite -0.00 -4.82 -4.82 CaSO4
Gypsum -0.13 -4.82 -4.69 CaSO4:2H2O
H2(g) -29.50 -32.64 -3.14 H2
H2O(g) -0.55 -0.00 0.55 H2O
H2S(g) -96.84 -104.77 -7.93 H2S
O2(g) -11.90 -14.98 -3.08 O2
Sulfur -72.87 -68.86 4.00 S
Reaction step 45.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.885e-01
Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.113e-02 1.153e-02
S 1.113e-02 1.153e-02
----------------------------Description of solution----------------------------
pH = 6.570 Charge balance
pe = 8.028 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 69 oC) = 3474
Density (g/cm3) = 0.97976
Activity of water = 1.000
Ionic strength = 3.061e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 69.00
Electrical balance (eq) = -1.551e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755234e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.865e-07 5.699e-07 -6.163 -6.244 -0.081 -4.02
H+ 3.118e-07 2.693e-07 -6.506 -6.570 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42
Ca 1.113e-02
Ca+2 7.653e-03 3.870e-03 -2.116 -2.412 -0.296 -16.51
CaSO4 3.476e-03 3.500e-03 -2.459 -2.456 0.003 9.51
CaHSO4+ 1.672e-08 1.398e-08 -7.777 -7.855 -0.078 (0)
CaOH+ 2.852e-09 2.384e-09 -8.545 -8.623 -0.078 (0)
H(0) 6.110e-33
H2 3.055e-33 3.076e-33 -32.515 -32.512 0.003 20.00
O(0) 2.067e-15
O2 1.034e-15 1.041e-15 -14.986 -14.983 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.710 -97.791 -0.081 15.25
H2S 0.000e+00 0.000e+00 -97.787 -97.784 0.003 36.88
S-2 0.000e+00 0.000e+00 -102.698 -102.999 -0.301 (0)
S(6) 1.113e-02
SO4-2 7.653e-03 3.815e-03 -2.116 -2.419 -0.302 14.85
CaSO4 3.476e-03 3.500e-03 -2.459 -2.456 0.003 9.51
HSO4- 3.593e-07 3.003e-07 -6.445 -6.522 -0.078 (0)
CaHSO4+ 1.672e-08 1.398e-08 -7.777 -7.855 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(342 K, 1 atm)
Anhydrite 0.00 -4.83 -4.83 CaSO4
Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O
H2(g) -29.38 -32.51 -3.14 H2
H2O(g) -0.53 -0.00 0.53 H2O
H2S(g) -96.43 -104.36 -7.93 H2S
O2(g) -11.90 -14.98 -3.09 O2
Sulfur -72.57 -68.59 3.99 S
Reaction step 46.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.85 -4.85 1.000e+00 1.989e+00 9.887e-01
Gypsum -0.15 -4.85 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.087e-02 1.126e-02
S 1.087e-02 1.126e-02
----------------------------Description of solution----------------------------
pH = 6.561 Charge balance
pe = 7.975 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 70 oC) = 3454
Density (g/cm3) = 0.97916
Activity of water = 1.000
Ionic strength = 2.997e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 70.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755127e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.046e-07 5.857e-07 -6.152 -6.232 -0.080 -4.09
H+ 3.183e-07 2.751e-07 -6.497 -6.561 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43
Ca 1.087e-02
Ca+2 7.493e-03 3.804e-03 -2.125 -2.420 -0.294 -16.46
CaSO4 3.378e-03 3.402e-03 -2.471 -2.468 0.003 9.35
CaHSO4+ 1.695e-08 1.418e-08 -7.771 -7.848 -0.077 (0)
CaOH+ 2.742e-09 2.294e-09 -8.562 -8.639 -0.077 (0)
H(0) 8.079e-33
H2 4.040e-33 4.068e-33 -32.394 -32.391 0.003 20.00
O(0) 2.076e-15
O2 1.038e-15 1.045e-15 -14.984 -14.981 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.323 -97.403 -0.080 15.25
H2S 0.000e+00 0.000e+00 -97.393 -97.390 0.003 36.94
S-2 0.000e+00 0.000e+00 -102.298 -102.597 -0.299 (0)
S(6) 1.087e-02
SO4-2 7.492e-03 3.751e-03 -2.125 -2.426 -0.301 14.70
CaSO4 3.378e-03 3.402e-03 -2.471 -2.468 0.003 9.35
HSO4- 3.706e-07 3.101e-07 -6.431 -6.508 -0.077 (0)
CaHSO4+ 1.695e-08 1.418e-08 -7.771 -7.848 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(343 K, 1 atm)
Anhydrite -0.00 -4.85 -4.85 CaSO4
Gypsum -0.15 -4.85 -4.69 CaSO4:2H2O
H2(g) -29.25 -32.39 -3.14 H2
H2O(g) -0.52 -0.00 0.51 H2O
H2S(g) -96.03 -103.96 -7.93 H2S
O2(g) -11.89 -14.98 -3.09 O2
Sulfur -72.29 -68.32 3.97 S
Reaction step 47.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.86 -4.86 1.000e+00 1.989e+00 9.890e-01
Gypsum -0.16 -4.86 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.062e-02 1.100e-02
S 1.062e-02 1.100e-02
----------------------------Description of solution----------------------------
pH = 6.551 Charge balance
pe = 7.987 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 71 oC) = 3434
Density (g/cm3) = 0.97855
Activity of water = 1.000
Ionic strength = 2.934e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 71.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.755022e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.230e-07 6.017e-07 -6.141 -6.221 -0.080 -4.17
H+ 3.248e-07 2.809e-07 -6.488 -6.551 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44
Ca 1.062e-02
Ca+2 7.335e-03 3.739e-03 -2.135 -2.427 -0.293 -16.41
CaSO4 3.284e-03 3.306e-03 -2.484 -2.481 0.003 9.18
CaHSO4+ 1.718e-08 1.439e-08 -7.765 -7.842 -0.077 (0)
CaOH+ 2.636e-09 2.208e-09 -8.579 -8.656 -0.077 (0)
H(0) 7.937e-33
H2 3.968e-33 3.995e-33 -32.401 -32.398 0.003 20.00
O(0) 3.765e-15
O2 1.883e-15 1.895e-15 -14.725 -14.722 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.451 -97.531 -0.080 15.25
H2S 0.000e+00 0.000e+00 -97.516 -97.513 0.003 37.00
S-2 0.000e+00 0.000e+00 -102.414 -102.712 -0.298 (0)
S(6) 1.062e-02
SO4-2 7.335e-03 3.687e-03 -2.135 -2.433 -0.299 14.54
CaSO4 3.284e-03 3.306e-03 -2.484 -2.481 0.003 9.18
HSO4- 3.821e-07 3.201e-07 -6.418 -6.495 -0.077 (0)
CaHSO4+ 1.718e-08 1.439e-08 -7.765 -7.842 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(344 K, 1 atm)
Anhydrite 0.00 -4.86 -4.86 CaSO4
Gypsum -0.16 -4.86 -4.70 CaSO4:2H2O
H2(g) -29.26 -32.40 -3.14 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -96.15 -104.08 -7.93 H2S
O2(g) -11.63 -14.72 -3.09 O2
Sulfur -72.39 -68.44 3.95 S
Reaction step 48.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.88 -4.88 1.000e+00 1.989e+00 9.893e-01
Gypsum -0.17 -4.88 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.037e-02 1.075e-02
S 1.037e-02 1.075e-02
----------------------------Description of solution----------------------------
pH = 6.542 Charge balance
pe = 7.868 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 72 oC) = 3413
Density (g/cm3) = 0.97794
Activity of water = 1.000
Ionic strength = 2.872e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 72.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.754920e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.417e-07 6.181e-07 -6.130 -6.209 -0.079 -4.24
H+ 3.314e-07 2.868e-07 -6.480 -6.542 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45
Ca 1.037e-02
Ca+2 7.181e-03 3.675e-03 -2.144 -2.435 -0.291 -16.35
CaSO4 3.191e-03 3.212e-03 -2.496 -2.493 0.003 9.01
CaHSO4+ 1.741e-08 1.460e-08 -7.759 -7.836 -0.076 (0)
CaOH+ 2.535e-09 2.126e-09 -8.596 -8.673 -0.076 (0)
H(0) 1.420e-32
H2 7.100e-33 7.147e-33 -32.149 -32.146 0.003 20.00
O(0) 2.052e-15
O2 1.026e-15 1.033e-15 -14.989 -14.986 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.537 -96.617 -0.079 15.25
H2S 0.000e+00 0.000e+00 -96.596 -96.593 0.003 37.07
S-2 0.000e+00 0.000e+00 -101.489 -101.784 -0.296 (0)
S(6) 1.037e-02
SO4-2 7.181e-03 3.625e-03 -2.144 -2.441 -0.297 14.38
CaSO4 3.191e-03 3.212e-03 -2.496 -2.493 0.003 9.01
HSO4- 3.940e-07 3.304e-07 -6.405 -6.481 -0.076 (0)
CaHSO4+ 1.741e-08 1.460e-08 -7.759 -7.836 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(345 K, 1 atm)
Anhydrite 0.00 -4.88 -4.88 CaSO4
Gypsum -0.17 -4.88 -4.70 CaSO4:2H2O
H2(g) -29.01 -32.15 -3.13 H2
H2O(g) -0.48 -0.00 0.48 H2O
H2S(g) -95.23 -103.16 -7.93 H2S
O2(g) -11.89 -14.99 -3.09 O2
Sulfur -71.71 -67.77 3.93 S
Reaction step 49.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.89 -4.89 1.000e+00 1.990e+00 9.895e-01
Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.013e-02 1.050e-02
S 1.013e-02 1.050e-02
----------------------------Description of solution----------------------------
pH = 6.534 Charge balance
pe = 7.815 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 73 oC) = 3392
Density (g/cm3) = 0.97733
Activity of water = 1.000
Ionic strength = 2.812e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 73.00
Electrical balance (eq) = -1.550e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.754820e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.608e-07 6.348e-07 -6.119 -6.197 -0.079 -4.32
H+ 3.380e-07 2.927e-07 -6.471 -6.534 -0.062 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46
Ca 1.013e-02
Ca+2 7.030e-03 3.611e-03 -2.153 -2.442 -0.289 -16.29
CaSO4 3.101e-03 3.121e-03 -2.509 -2.506 0.003 8.84
CaHSO4+ 1.763e-08 1.480e-08 -7.754 -7.830 -0.076 (0)
CaOH+ 2.438e-09 2.047e-09 -8.613 -8.689 -0.076 (0)
H(0) 1.874e-32
H2 9.369e-33 9.430e-33 -32.028 -32.025 0.003 20.00
O(0) 2.049e-15
O2 1.025e-15 1.031e-15 -14.989 -14.987 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.152 -96.231 -0.079 15.25
H2S 0.000e+00 0.000e+00 -96.205 -96.202 0.003 37.13
S-2 0.000e+00 0.000e+00 -101.091 -101.385 -0.294 (0)
S(6) 1.013e-02
SO4-2 7.029e-03 3.564e-03 -2.153 -2.448 -0.295 14.22
CaSO4 3.101e-03 3.121e-03 -2.509 -2.506 0.003 8.84
HSO4- 4.061e-07 3.409e-07 -6.391 -6.467 -0.076 (0)
CaHSO4+ 1.763e-08 1.480e-08 -7.754 -7.830 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(346 K, 1 atm)
Anhydrite 0.00 -4.89 -4.89 CaSO4
Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O
H2(g) -28.89 -32.03 -3.13 H2
H2O(g) -0.46 -0.00 0.46 H2O
H2S(g) -94.83 -102.76 -7.93 H2S
O2(g) -11.89 -14.99 -3.09 O2
Sulfur -71.42 -67.51 3.92 S
Reaction step 50.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.91 -4.91 1.000e+00 1.990e+00 9.897e-01
Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.894e-03 1.025e-02
S 9.894e-03 1.025e-02
----------------------------Description of solution----------------------------
pH = 6.525 Charge balance
pe = 7.782 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 74 oC) = 3370
Density (g/cm3) = 0.97671
Activity of water = 1.000
Ionic strength = 2.753e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 74.00
Electrical balance (eq) = -1.547e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.754722e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.802e-07 6.517e-07 -6.108 -6.186 -0.078 -4.40
H+ 3.447e-07 2.987e-07 -6.463 -6.525 -0.062 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47
Ca 9.894e-03
Ca+2 6.882e-03 3.549e-03 -2.162 -2.450 -0.288 -16.23
CaSO4 3.013e-03 3.032e-03 -2.521 -2.518 0.003 8.66
CaHSO4+ 1.786e-08 1.501e-08 -7.748 -7.824 -0.075 (0)
CaOH+ 2.345e-09 1.971e-09 -8.630 -8.705 -0.075 (0)
H(0) 2.258e-32
H2 1.129e-32 1.136e-32 -31.947 -31.945 0.003 20.00
O(0) 2.447e-15
O2 1.223e-15 1.231e-15 -14.912 -14.910 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.924 -96.002 -0.078 15.25
H2S 0.000e+00 0.000e+00 -95.971 -95.968 0.003 37.20
S-2 0.000e+00 0.000e+00 -100.852 -101.144 -0.292 (0)
S(6) 9.894e-03
SO4-2 6.881e-03 3.503e-03 -2.162 -2.456 -0.293 14.04
CaSO4 3.013e-03 3.032e-03 -2.521 -2.518 0.003 8.66
HSO4- 4.185e-07 3.517e-07 -6.378 -6.454 -0.075 (0)
CaHSO4+ 1.786e-08 1.501e-08 -7.748 -7.824 -0.075 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(347 K, 1 atm)
Anhydrite -0.00 -4.91 -4.91 CaSO4
Gypsum -0.19 -4.91 -4.71 CaSO4:2H2O
H2(g) -28.81 -31.94 -3.13 H2
H2O(g) -0.44 -0.00 0.44 H2O
H2S(g) -94.60 -102.53 -7.93 H2S
O2(g) -11.81 -14.91 -3.10 O2
Sulfur -71.25 -67.36 3.90 S
Reaction step 51.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.92 -4.92 1.000e+00 1.990e+00 9.900e-01
Gypsum -0.20 -4.92 -4.72 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.663e-03 1.001e-02
S 9.663e-03 1.001e-02
----------------------------Description of solution----------------------------
pH = 6.516 Charge balance
pe = 7.737 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 3348
Density (g/cm3) = 0.97608
Activity of water = 1.000
Ionic strength = 2.695e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.496e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 75.00
Electrical balance (eq) = -1.536e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.754626e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.999e-07 6.690e-07 -6.097 -6.175 -0.078 -4.49
H+ 3.514e-07 3.048e-07 -6.454 -6.516 -0.062 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48
Ca 9.663e-03
Ca+2 6.736e-03 3.488e-03 -2.172 -2.457 -0.286 -16.17
CaSO4 2.927e-03 2.945e-03 -2.534 -2.531 0.003 8.47
CaHSO4+ 1.808e-08 1.521e-08 -7.743 -7.818 -0.075 (0)
CaOH+ 2.257e-09 1.899e-09 -8.646 -8.722 -0.075 (0)
H(0) 2.863e-32
H2 1.431e-32 1.440e-32 -31.844 -31.842 0.003 20.00
O(0) 2.630e-15
O2 1.315e-15 1.323e-15 -14.881 -14.878 0.003 35.00
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.607 -95.685 -0.078 15.25
H2S 0.000e+00 0.000e+00 -95.648 -95.646 0.003 37.26
S-2 0.000e+00 0.000e+00 -100.523 -100.813 -0.290 (0)
S(6) 9.663e-03
SO4-2 6.736e-03 3.444e-03 -2.172 -2.463 -0.291 13.86
CaSO4 2.927e-03 2.945e-03 -2.534 -2.531 0.003 8.47
HSO4- 4.312e-07 3.628e-07 -6.365 -6.440 -0.075 (0)
CaHSO4+ 1.808e-08 1.521e-08 -7.743 -7.818 -0.075 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 1 atm)
Anhydrite -0.00 -4.92 -4.92 CaSO4
Gypsum -0.20 -4.92 -4.72 CaSO4:2H2O
H2(g) -28.71 -31.84 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O
H2S(g) -94.27 -102.20 -7.93 H2S
O2(g) -11.78 -14.88 -3.10 O2
Sulfur -71.02 -67.14 3.88 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-----------
End of run.
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