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iphreeqc/ex2.out
David L Parkhurst a98befde82 new sc values 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@10725 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 (µS/cm, 25°C) = 0
Density (g/cm³) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
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- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.30 -4.58 -4.28 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-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 = 10.744 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 2161
Density (g/cm³) = 0.99908
Volume (L) = 0.96736
Activity of water = 1.000
Ionic strength = 4.183e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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- 1.431e-07 1.178e-07 -6.844 -6.929 -0.084 -3.90
H+ 9.974e-08 8.587e-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 -17.66
CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50
CaOH+ 1.203e-08 1.000e-08 -7.920 -8.000 -0.080 (0)
CaHSO4+ 3.172e-09 2.637e-09 -8.499 -8.579 -0.080 (0)
H(0) 3.355e-39
H2 1.678e-39 1.694e-39 -38.775 -38.771 0.004 28.61
O(0) 2.875e-15
O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.110 -118.194 -0.084 20.77
H2S 0.000e+00 0.000e+00 -118.323 -118.319 0.004 37.16
S-2 0.000e+00 0.000e+00 -123.734 -124.046 -0.312 (0)
S(6) 1.508e-02
SO4-2 1.046e-02 5.075e-03 -1.981 -2.295 -0.314 15.16
CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50
HSO4- 5.096e-08 4.237e-08 -7.293 -7.373 -0.080 40.44
CaHSO4+ 3.172e-09 2.637e-09 -8.499 -8.579 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.30 -4.58 -4.28 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.67 -38.77 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -117.27 -125.26 -7.99 H2S
O2(g) -11.95 -14.84 -2.89 O2
Sulfur -87.58 -82.70 4.88 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.29 -4.58 -4.29 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-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 = 10.676 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 26°C) = 2212
Density (g/cm³) = 0.99882
Volume (L) = 0.96762
Activity of water = 1.000
Ionic strength = 4.188e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 26.00
Electrical balance (eq) = -1.217e-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- 1.497e-07 1.232e-07 -6.825 -6.910 -0.085 -3.86
H+ 1.030e-07 8.862e-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 -17.65
CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54
CaOH+ 1.166e-08 9.686e-09 -7.933 -8.014 -0.080 (0)
CaHSO4+ 3.344e-09 2.779e-09 -8.476 -8.556 -0.080 (0)
H(0) 4.847e-39
H2 2.423e-39 2.447e-39 -38.616 -38.611 0.004 28.60
O(0) 2.890e-15
O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 30.48
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.588 -117.672 -0.085 20.81
H2S 0.000e+00 0.000e+00 -117.800 -117.796 0.004 37.17
S-2 0.000e+00 0.000e+00 -123.195 -123.508 -0.313 (0)
S(6) 1.513e-02
SO4-2 1.047e-02 5.073e-03 -1.980 -2.295 -0.315 15.29
CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54
HSO4- 5.376e-08 4.468e-08 -7.270 -7.350 -0.080 40.50
CaHSO4+ 3.344e-09 2.779e-09 -8.476 -8.556 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(299 K, 1 atm)
Anhydrite -0.29 -4.58 -4.29 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.51 -38.61 -3.10 H2
H2O(g) -1.48 -0.00 1.48 H2O
H2S(g) -116.73 -124.72 -7.99 H2S
O2(g) -11.94 -14.84 -2.90 O2
Sulfur -87.20 -82.34 4.86 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.517e-02 1.463e-02
S 1.517e-02 1.463e-02
----------------------------Description of solution----------------------------
pH = 7.039 Charge balance
pe = 10.608 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 27°C) = 2262
Density (g/cm³) = 0.99856
Volume (L) = 0.96788
Activity of water = 1.000
Ionic strength = 4.191e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 27.00
Electrical balance (eq) = -1.217e-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- 1.564e-07 1.287e-07 -6.806 -6.890 -0.085 -3.83
H+ 1.063e-07 9.143e-08 -6.974 -7.039 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08
Ca 1.517e-02
Ca+2 1.048e-02 5.172e-03 -1.980 -2.286 -0.307 -17.64
CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57
CaOH+ 1.130e-08 9.384e-09 -7.947 -8.028 -0.081 (0)
CaHSO4+ 3.525e-09 2.929e-09 -8.453 -8.533 -0.081 (0)
H(0) 7.003e-39
H2 3.502e-39 3.536e-39 -38.456 -38.452 0.004 28.60
O(0) 2.889e-15
O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 30.55
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.064 -117.149 -0.085 20.85
H2S 0.000e+00 0.000e+00 -117.276 -117.271 0.004 37.17
S-2 0.000e+00 0.000e+00 -122.655 -122.969 -0.314 (0)
S(6) 1.517e-02
SO4-2 1.048e-02 5.070e-03 -1.980 -2.295 -0.315 15.42
CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57
HSO4- 5.670e-08 4.710e-08 -7.246 -7.327 -0.081 40.57
CaHSO4+ 3.525e-09 2.929e-09 -8.453 -8.533 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(300 K, 1 atm)
Anhydrite -0.28 -4.58 -4.30 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.35 -38.45 -3.11 H2
H2O(g) -1.45 -0.00 1.45 H2O
H2S(g) -116.20 -124.19 -7.99 H2S
O2(g) -11.93 -14.84 -2.91 O2
Sulfur -86.81 -81.98 4.84 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.27 -4.58 -4.31 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 = 10.539 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 28°C) = 2313
Density (g/cm³) = 0.99828
Volume (L) = 0.96816
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 28.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
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- 1.634e-07 1.344e-07 -6.787 -6.872 -0.085 -3.79
H+ 1.096e-07 9.431e-08 -6.960 -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 -17.62
CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61
CaOH+ 1.095e-08 9.091e-09 -7.961 -8.041 -0.081 (0)
CaHSO4+ 3.715e-09 3.085e-09 -8.430 -8.511 -0.081 (0)
H(0) 1.013e-38
H2 5.065e-39 5.114e-39 -38.295 -38.291 0.004 28.60
O(0) 2.867e-15
O2 1.434e-15 1.447e-15 -14.844 -14.839 0.004 30.63
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.538 -116.623 -0.085 20.89
H2S 0.000e+00 0.000e+00 -116.749 -116.744 0.004 37.18
S-2 0.000e+00 0.000e+00 -122.113 -122.427 -0.314 (0)
S(6) 1.520e-02
SO4-2 1.049e-02 5.067e-03 -1.979 -2.295 -0.316 15.53
CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61
HSO4- 5.978e-08 4.964e-08 -7.223 -7.304 -0.081 40.63
CaHSO4+ 3.715e-09 3.085e-09 -8.430 -8.511 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(301 K, 1 atm)
Anhydrite -0.27 -4.58 -4.31 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.18 -38.29 -3.11 H2
H2O(g) -1.43 -0.00 1.43 H2O
H2S(g) -115.66 -123.65 -7.99 H2S
O2(g) -11.93 -14.84 -2.91 O2
Sulfur -86.43 -81.62 4.81 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.26 -4.58 -4.32 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.524e-02 1.469e-02
S 1.524e-02 1.469e-02
----------------------------Description of solution----------------------------
pH = 7.012 Charge balance
pe = 10.472 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 29°C) = 2364
Density (g/cm³) = 0.99799
Volume (L) = 0.96844
Activity of water = 1.000
Ionic strength = 4.197e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 29.00
Electrical balance (eq) = -1.217e-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- 1.707e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76
H+ 1.131e-07 9.725e-08 -6.947 -7.012 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09
Ca 1.524e-02
Ca+2 1.049e-02 5.164e-03 -1.979 -2.287 -0.308 -17.61
CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64
CaOH+ 1.061e-08 8.809e-09 -7.974 -8.055 -0.081 (0)
CaHSO4+ 3.913e-09 3.248e-09 -8.408 -8.488 -0.081 (0)
H(0) 1.453e-38
H2 7.267e-39 7.337e-39 -38.139 -38.134 0.004 28.60
O(0) 2.879e-15
O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.70
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.025 -116.110 -0.085 20.93
H2S 0.000e+00 0.000e+00 -116.235 -116.231 0.004 37.18
S-2 0.000e+00 0.000e+00 -121.584 -121.899 -0.315 (0)
S(6) 1.524e-02
SO4-2 1.049e-02 5.063e-03 -1.979 -2.296 -0.316 15.64
CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64
HSO4- 6.302e-08 5.231e-08 -7.201 -7.281 -0.081 40.69
CaHSO4+ 3.913e-09 3.248e-09 -8.408 -8.488 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(302 K, 1 atm)
Anhydrite -0.26 -4.58 -4.32 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.02 -38.13 -3.11 H2
H2O(g) -1.40 -0.00 1.40 H2O
H2S(g) -115.14 -123.12 -7.98 H2S
O2(g) -11.92 -14.84 -2.92 O2
Sulfur -86.05 -81.26 4.79 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.25 -4.58 -4.33 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.527e-02 1.472e-02
S 1.527e-02 1.472e-02
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 10.405 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 30°C) = 2414
Density (g/cm³) = 0.99770
Volume (L) = 0.96873
Activity of water = 1.000
Ionic strength = 4.198e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 30.00
Electrical balance (eq) = -1.217e-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- 1.781e-07 1.464e-07 -6.749 -6.835 -0.085 -3.73
H+ 1.166e-07 1.003e-07 -6.933 -6.999 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09
Ca 1.527e-02
Ca+2 1.050e-02 5.160e-03 -1.979 -2.287 -0.308 -17.61
CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68
CaOH+ 1.029e-08 8.537e-09 -7.988 -8.069 -0.081 (0)
CaHSO4+ 4.120e-09 3.419e-09 -8.385 -8.466 -0.081 (0)
H(0) 2.082e-38
H2 1.041e-38 1.051e-38 -37.983 -37.978 0.004 28.60
O(0) 2.885e-15
O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 30.77
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.514 -115.599 -0.085 20.97
H2S 0.000e+00 0.000e+00 -115.723 -115.719 0.004 37.18
S-2 0.000e+00 0.000e+00 -121.057 -121.372 -0.315 (0)
S(6) 1.527e-02
SO4-2 1.050e-02 5.059e-03 -1.979 -2.296 -0.317 15.75
CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68
HSO4- 6.642e-08 5.511e-08 -7.178 -7.259 -0.081 40.74
CaHSO4+ 4.120e-09 3.419e-09 -8.385 -8.466 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(303 K, 1 atm)
Anhydrite -0.25 -4.58 -4.33 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.87 -37.98 -3.11 H2
H2O(g) -1.38 -0.00 1.38 H2O
H2S(g) -114.62 -122.60 -7.98 H2S
O2(g) -11.91 -14.84 -2.93 O2
Sulfur -85.68 -80.91 4.77 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.24 -4.58 -4.35 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.986 Charge balance
pe = 10.338 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 31°C) = 2465
Density (g/cm³) = 0.99739
Volume (L) = 0.96903
Activity of water = 1.000
Ionic strength = 4.199e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 31.00
Electrical balance (eq) = -1.217e-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- 1.858e-07 1.526e-07 -6.731 -6.816 -0.085 -3.71
H+ 1.202e-07 1.033e-07 -6.920 -6.986 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10
Ca 1.529e-02
Ca+2 1.050e-02 5.154e-03 -1.979 -2.288 -0.309 -17.60
CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71
CaOH+ 9.975e-09 8.275e-09 -8.001 -8.082 -0.081 (0)
CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0)
H(0) 2.977e-38
H2 1.489e-38 1.503e-38 -37.827 -37.823 0.004 28.60
O(0) 2.889e-15
O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 30.84
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.006 -115.091 -0.085 21.00
H2S 0.000e+00 0.000e+00 -115.214 -115.209 0.004 37.19
S-2 0.000e+00 0.000e+00 -120.533 -120.849 -0.316 (0)
S(6) 1.529e-02
SO4-2 1.050e-02 5.053e-03 -1.979 -2.296 -0.318 15.85
CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71
HSO4- 6.998e-08 5.805e-08 -7.155 -7.236 -0.081 40.80
CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(304 K, 1 atm)
Anhydrite -0.24 -4.58 -4.35 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.71 -37.82 -3.11 H2
H2O(g) -1.35 -0.00 1.35 H2O
H2S(g) -114.10 -122.08 -7.98 H2S
O2(g) -11.90 -14.84 -2.93 O2
Sulfur -85.31 -80.56 4.74 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.23 -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 1.532e-02 1.477e-02
S 1.532e-02 1.477e-02
----------------------------Description of solution----------------------------
pH = 6.973 Charge balance
pe = 10.272 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 32°C) = 2516
Density (g/cm³) = 0.99708
Volume (L) = 0.96934
Activity of water = 1.000
Ionic strength = 4.200e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 32.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.070715e+02
Total O = 5.359485e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.938e-07 1.591e-07 -6.713 -6.798 -0.086 -3.68
H+ 1.239e-07 1.065e-07 -6.907 -6.973 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11
Ca 1.532e-02
Ca+2 1.050e-02 5.148e-03 -1.979 -2.288 -0.309 -17.59
CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74
CaOH+ 9.673e-09 8.021e-09 -8.014 -8.096 -0.081 (0)
CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0)
H(0) 4.249e-38
H2 2.125e-38 2.145e-38 -37.673 -37.669 0.004 28.60
O(0) 2.889e-15
O2 1.444e-15 1.459e-15 -14.840 -14.836 0.004 30.91
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.500 -114.586 -0.086 21.04
H2S 0.000e+00 0.000e+00 -114.706 -114.702 0.004 37.19
S-2 0.000e+00 0.000e+00 -120.011 -120.328 -0.316 (0)
S(6) 1.532e-02
SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 15.94
CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74
HSO4- 7.371e-08 6.113e-08 -7.132 -7.214 -0.081 40.85
CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(305 K, 1 atm)
Anhydrite -0.23 -4.59 -4.36 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.55 -37.67 -3.12 H2
H2O(g) -1.33 -0.00 1.33 H2O
H2S(g) -113.58 -121.56 -7.98 H2S
O2(g) -11.90 -14.84 -2.94 O2
Sulfur -84.94 -80.21 4.72 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.22 -4.59 -4.37 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.534e-02 1.479e-02
S 1.534e-02 1.479e-02
----------------------------Description of solution----------------------------
pH = 6.960 Charge balance
pe = 10.205 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 33°C) = 2567
Density (g/cm³) = 0.99676
Volume (L) = 0.96966
Activity of water = 1.000
Ionic strength = 4.199e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 33.00
Electrical balance (eq) = -1.217e-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- 2.020e-07 1.658e-07 -6.695 -6.780 -0.086 -3.66
H+ 1.277e-07 1.097e-07 -6.894 -6.960 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11
Ca 1.534e-02
Ca+2 1.050e-02 5.142e-03 -1.979 -2.289 -0.310 -17.58
CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77
CaOH+ 9.381e-09 7.777e-09 -8.028 -8.109 -0.081 (0)
CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0)
H(0) 6.070e-38
H2 3.035e-38 3.065e-38 -37.518 -37.514 0.004 28.60
O(0) 2.871e-15
O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 30.97
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.993 -114.078 -0.086 21.07
H2S 0.000e+00 0.000e+00 -114.197 -114.193 0.004 37.19
S-2 0.000e+00 0.000e+00 -119.488 -119.805 -0.317 (0)
S(6) 1.534e-02
SO4-2 1.050e-02 5.041e-03 -1.979 -2.298 -0.319 16.03
CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77
HSO4- 7.763e-08 6.435e-08 -7.110 -7.191 -0.081 40.90
CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(306 K, 1 atm)
Anhydrite -0.22 -4.59 -4.37 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.40 -37.51 -3.12 H2
H2O(g) -1.30 -0.00 1.30 H2O
H2S(g) -113.06 -121.04 -7.97 H2S
O2(g) -11.89 -14.84 -2.95 O2
Sulfur -84.56 -79.86 4.70 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.21 -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 1.536e-02 1.481e-02
S 1.536e-02 1.481e-02
----------------------------Description of solution----------------------------
pH = 6.947 Charge balance
pe = 10.140 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 34°C) = 2618
Density (g/cm³) = 0.99642
Volume (L) = 0.96999
Activity of water = 1.000
Ionic strength = 4.198e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 34.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070717e+02
Total O = 5.359508e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.104e-07 1.727e-07 -6.677 -6.763 -0.086 -3.64
H+ 1.315e-07 1.129e-07 -6.881 -6.947 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12
Ca 1.536e-02
Ca+2 1.050e-02 5.134e-03 -1.979 -2.290 -0.311 -17.58
CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80
CaOH+ 9.100e-09 7.541e-09 -8.041 -8.123 -0.082 (0)
CaHSO4+ 5.045e-09 4.181e-09 -8.297 -8.379 -0.082 (0)
H(0) 8.601e-38
H2 4.301e-38 4.342e-38 -37.366 -37.362 0.004 28.60
O(0) 2.887e-15
O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 31.04
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.498 -113.584 -0.086 21.10
H2S 0.000e+00 0.000e+00 -113.701 -113.697 0.004 37.20
S-2 0.000e+00 0.000e+00 -118.978 -119.295 -0.317 (0)
S(6) 1.536e-02
SO4-2 1.050e-02 5.034e-03 -1.979 -2.298 -0.319 16.12
CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80
HSO4- 8.173e-08 6.773e-08 -7.088 -7.169 -0.082 40.95
CaHSO4+ 5.045e-09 4.181e-09 -8.297 -8.379 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(307 K, 1 atm)
Anhydrite -0.21 -4.59 -4.38 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.24 -37.36 -3.12 H2
H2O(g) -1.28 -0.00 1.28 H2O
H2S(g) -112.56 -120.53 -7.97 H2S
O2(g) -11.89 -14.84 -2.95 O2
Sulfur -84.20 -79.52 4.68 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.20 -4.59 -4.39 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.935 Charge balance
pe = 10.075 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 35°C) = 2669
Density (g/cm³) = 0.99608
Volume (L) = 0.97032
Activity of water = 1.000
Ionic strength = 4.197e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 35.00
Electrical balance (eq) = -1.207e-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- 2.191e-07 1.798e-07 -6.659 -6.745 -0.086 -3.62
H+ 1.354e-07 1.163e-07 -6.868 -6.935 -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 -17.57
CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83
CaOH+ 8.829e-09 7.314e-09 -8.054 -8.136 -0.082 (0)
CaHSO4+ 5.302e-09 4.392e-09 -8.276 -8.357 -0.082 (0)
H(0) 1.220e-37
H2 6.100e-38 6.160e-38 -37.215 -37.210 0.004 28.60
O(0) 2.883e-15
O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 31.10
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.001 -113.088 -0.086 21.12
H2S 0.000e+00 0.000e+00 -113.203 -113.199 0.004 37.20
S-2 0.000e+00 0.000e+00 -118.465 -118.783 -0.318 (0)
S(6) 1.537e-02
SO4-2 1.049e-02 5.026e-03 -1.979 -2.299 -0.320 16.20
CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83
HSO4- 8.602e-08 7.127e-08 -7.065 -7.147 -0.082 40.99
CaHSO4+ 5.302e-09 4.392e-09 -8.276 -8.357 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(308 K, 1 atm)
Anhydrite -0.20 -4.59 -4.39 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.09 -37.21 -3.12 H2
H2O(g) -1.26 -0.00 1.26 H2O
H2S(g) -112.05 -120.02 -7.97 H2S
O2(g) -11.88 -14.84 -2.96 O2
Sulfur -83.84 -79.18 4.66 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.538e-02 1.484e-02
S 1.538e-02 1.484e-02
----------------------------Description of solution----------------------------
pH = 6.922 Charge balance
pe = 10.010 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 36°C) = 2719
Density (g/cm³) = 0.99574
Volume (L) = 0.97066
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 36.00
Electrical balance (eq) = -1.209e-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- 2.281e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60
H+ 1.394e-07 1.197e-07 -6.856 -6.922 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13
Ca 1.538e-02
Ca+2 1.049e-02 5.118e-03 -1.979 -2.291 -0.312 -17.57
CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86
CaOH+ 8.567e-09 7.095e-09 -8.067 -8.149 -0.082 (0)
CaHSO4+ 5.570e-09 4.613e-09 -8.254 -8.336 -0.082 (0)
H(0) 1.723e-37
H2 8.616e-38 8.700e-38 -37.065 -37.060 0.004 28.60
O(0) 2.891e-15
O2 1.446e-15 1.460e-15 -14.840 -14.836 0.004 31.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.512 -112.598 -0.086 21.15
H2S 0.000e+00 0.000e+00 -112.711 -112.707 0.004 37.20
S-2 0.000e+00 0.000e+00 -117.960 -118.278 -0.318 (0)
S(6) 1.538e-02
SO4-2 1.049e-02 5.018e-03 -1.979 -2.300 -0.320 16.27
CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86
HSO4- 9.052e-08 7.497e-08 -7.043 -7.125 -0.082 41.04
CaHSO4+ 5.570e-09 4.613e-09 -8.254 -8.336 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(309 K, 1 atm)
Anhydrite -0.19 -4.59 -4.40 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.94 -37.06 -3.12 H2
H2O(g) -1.23 -0.00 1.23 H2O
H2S(g) -111.55 -119.52 -7.97 H2S
O2(g) -11.87 -14.84 -2.96 O2
Sulfur -83.48 -78.84 4.63 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.18 -4.59 -4.42 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 = 6.910 Charge balance
pe = 9.945 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 37°C) = 2770
Density (g/cm³) = 0.99538
Volume (L) = 0.97101
Activity of water = 1.000
Ionic strength = 4.191e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 37.00
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
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- 2.374e-07 1.947e-07 -6.624 -6.711 -0.086 -3.59
H+ 1.434e-07 1.231e-07 -6.843 -6.910 -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 -17.57
CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88
CaOH+ 8.315e-09 6.884e-09 -8.080 -8.162 -0.082 (0)
CaHSO4+ 5.848e-09 4.842e-09 -8.233 -8.315 -0.082 (0)
H(0) 2.438e-37
H2 1.219e-37 1.231e-37 -36.914 -36.910 0.004 28.60
O(0) 2.876e-15
O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.22
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.018 -112.104 -0.086 21.17
H2S 0.000e+00 0.000e+00 -112.216 -112.211 0.004 37.20
S-2 0.000e+00 0.000e+00 -117.450 -117.769 -0.319 (0)
S(6) 1.539e-02
SO4-2 1.048e-02 5.009e-03 -1.980 -2.300 -0.321 16.34
CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88
HSO4- 9.522e-08 7.883e-08 -7.021 -7.103 -0.082 41.08
CaHSO4+ 5.848e-09 4.842e-09 -8.233 -8.315 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(310 K, 1 atm)
Anhydrite -0.18 -4.59 -4.42 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.79 -36.91 -3.12 H2
H2O(g) -1.21 -0.00 1.21 H2O
H2S(g) -111.05 -119.01 -7.97 H2S
O2(g) -11.87 -14.84 -2.97 O2
Sulfur -83.11 -78.50 4.61 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.17 -4.59 -4.43 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 = 6.898 Charge balance
pe = 9.881 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 38°C) = 2821
Density (g/cm³) = 0.99502
Volume (L) = 0.97137
Activity of water = 1.000
Ionic strength = 4.188e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 38.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
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- 2.470e-07 2.024e-07 -6.607 -6.694 -0.086 -3.58
H+ 1.475e-07 1.266e-07 -6.831 -6.898 -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 -17.57
CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91
CaOH+ 8.072e-09 6.681e-09 -8.093 -8.175 -0.082 (0)
CaHSO4+ 6.139e-09 5.081e-09 -8.212 -8.294 -0.082 (0)
H(0) 3.442e-37
H2 1.721e-37 1.737e-37 -36.764 -36.760 0.004 28.59
O(0) 2.863e-15
O2 1.431e-15 1.445e-15 -14.844 -14.840 0.004 31.28
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.528 -111.615 -0.086 21.19
H2S 0.000e+00 0.000e+00 -111.724 -111.720 0.004 37.21
S-2 0.000e+00 0.000e+00 -116.945 -117.264 -0.319 (0)
S(6) 1.540e-02
SO4-2 1.047e-02 4.999e-03 -1.980 -2.301 -0.321 16.41
CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91
HSO4- 1.001e-07 8.288e-08 -6.999 -7.082 -0.082 41.12
CaHSO4+ 6.139e-09 5.081e-09 -8.212 -8.294 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(311 K, 1 atm)
Anhydrite -0.17 -4.59 -4.43 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.63 -36.76 -3.13 H2
H2O(g) -1.18 -0.00 1.18 H2O
H2S(g) -110.55 -118.51 -7.97 H2S
O2(g) -11.87 -14.84 -2.97 O2
Sulfur -82.75 -78.16 4.59 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.16 -4.60 -4.44 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.486e-02
S 1.540e-02 1.486e-02
----------------------------Description of solution----------------------------
pH = 6.885 Charge balance
pe = 9.850 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 39°C) = 2871
Density (g/cm³) = 0.99464
Volume (L) = 0.97173
Activity of water = 1.000
Ionic strength = 4.184e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 39.00
Electrical balance (eq) = -1.214e-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- 2.569e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56
H+ 1.517e-07 1.302e-07 -6.819 -6.885 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15
Ca 1.540e-02
Ca+2 1.046e-02 5.089e-03 -1.981 -2.293 -0.313 -17.57
CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94
CaOH+ 7.837e-09 6.484e-09 -8.106 -8.188 -0.082 (0)
CaHSO4+ 6.441e-09 5.329e-09 -8.191 -8.273 -0.082 (0)
H(0) 4.149e-37
H2 2.074e-37 2.094e-37 -36.683 -36.679 0.004 28.59
O(0) 3.889e-15
O2 1.945e-15 1.963e-15 -14.711 -14.707 0.004 31.34
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.312 -111.398 -0.087 21.21
H2S 0.000e+00 0.000e+00 -111.505 -111.501 0.004 37.21
S-2 0.000e+00 0.000e+00 -116.713 -117.033 -0.320 (0)
S(6) 1.540e-02
SO4-2 1.046e-02 4.989e-03 -1.981 -2.302 -0.321 16.47
CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94
HSO4- 1.053e-07 8.711e-08 -6.978 -7.060 -0.082 41.15
CaHSO4+ 6.441e-09 5.329e-09 -8.191 -8.273 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(312 K, 1 atm)
Anhydrite -0.16 -4.60 -4.44 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.55 -36.68 -3.13 H2
H2O(g) -1.16 -0.00 1.16 H2O
H2S(g) -110.32 -118.28 -7.96 H2S
O2(g) -11.73 -14.71 -2.98 O2
Sulfur -82.60 -78.03 4.57 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.486e-02
S 1.540e-02 1.486e-02
----------------------------Description of solution----------------------------
pH = 6.874 Charge balance
pe = 9.761 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 40°C) = 2921
Density (g/cm³) = 0.99426
Volume (L) = 0.97210
Activity of water = 1.000
Ionic strength = 4.179e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 40.00
Electrical balance (eq) = -1.214e-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- 2.670e-07 2.187e-07 -6.573 -6.660 -0.087 -3.55
H+ 1.560e-07 1.338e-07 -6.807 -6.874 -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 -17.57
CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96
CaOH+ 7.610e-09 6.295e-09 -8.119 -8.201 -0.082 (0)
CaHSO4+ 6.755e-09 5.587e-09 -8.170 -8.253 -0.082 (0)
H(0) 6.542e-37
H2 3.271e-37 3.302e-37 -36.485 -36.481 0.004 28.59
O(0) 3.075e-15
O2 1.537e-15 1.552e-15 -14.813 -14.809 0.004 31.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.628 -110.715 -0.087 21.23
H2S 0.000e+00 0.000e+00 -110.820 -110.816 0.004 37.21
S-2 0.000e+00 0.000e+00 -116.014 -116.334 -0.320 (0)
S(6) 1.540e-02
SO4-2 1.045e-02 4.978e-03 -1.981 -2.303 -0.322 16.53
CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96
HSO4- 1.106e-07 9.153e-08 -6.956 -7.038 -0.082 41.19
CaHSO4+ 6.755e-09 5.587e-09 -8.170 -8.253 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(313 K, 1 atm)
Anhydrite -0.15 -4.60 -4.45 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.35 -36.48 -3.13 H2
H2O(g) -1.14 -0.00 1.14 H2O
H2S(g) -109.63 -117.59 -7.96 H2S
O2(g) -11.82 -14.81 -2.98 O2
Sulfur -82.09 -77.55 4.55 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.862 Charge balance
pe = 9.691 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 41°C) = 2971
Density (g/cm³) = 0.99388
Volume (L) = 0.97248
Activity of water = 1.000
Ionic strength = 4.174e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 41.00
Electrical balance (eq) = -1.213e-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- 2.775e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55
H+ 1.603e-07 1.375e-07 -6.795 -6.862 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16
Ca 1.540e-02
Ca+2 1.043e-02 5.066e-03 -1.982 -2.295 -0.314 -17.57
CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99
CaOH+ 7.392e-09 6.113e-09 -8.131 -8.214 -0.083 (0)
CaHSO4+ 7.081e-09 5.856e-09 -8.150 -8.232 -0.083 (0)
H(0) 9.473e-37
H2 4.736e-37 4.782e-37 -36.325 -36.320 0.004 28.59
O(0) 2.870e-15
O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 31.46
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.092 -110.179 -0.087 21.25
H2S 0.000e+00 0.000e+00 -110.281 -110.277 0.004 37.22
S-2 0.000e+00 0.000e+00 -115.463 -115.783 -0.321 (0)
S(6) 1.540e-02
SO4-2 1.043e-02 4.967e-03 -1.982 -2.304 -0.322 16.58
CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99
HSO4- 1.163e-07 9.614e-08 -6.935 -7.017 -0.083 41.22
CaHSO4+ 7.081e-09 5.856e-09 -8.150 -8.232 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(314 K, 1 atm)
Anhydrite -0.14 -4.60 -4.46 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.19 -36.32 -3.13 H2
H2O(g) -1.12 -0.00 1.12 H2O
H2S(g) -109.08 -117.04 -7.96 H2S
O2(g) -11.85 -14.84 -2.99 O2
Sulfur -81.70 -77.17 4.53 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.13 -4.60 -4.48 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.850 Charge balance
pe = 9.628 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 42°C) = 3021
Density (g/cm³) = 0.99348
Volume (L) = 0.97287
Activity of water = 1.000
Ionic strength = 4.168e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 42.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070718e+02
Total O = 5.359532e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.883e-07 2.360e-07 -6.540 -6.627 -0.087 -3.54
H+ 1.647e-07 1.412e-07 -6.783 -6.850 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17
Ca 1.540e-02
Ca+2 1.042e-02 5.054e-03 -1.982 -2.296 -0.314 -17.57
CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01
CaHSO4+ 7.420e-09 6.135e-09 -8.130 -8.212 -0.083 (0)
CaOH+ 7.181e-09 5.937e-09 -8.144 -8.226 -0.083 (0)
H(0) 1.321e-36
H2 6.604e-37 6.667e-37 -36.180 -36.176 0.004 28.59
O(0) 2.877e-15
O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.51
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.621 -109.708 -0.087 21.26
H2S 0.000e+00 0.000e+00 -109.808 -109.804 0.004 37.22
S-2 0.000e+00 0.000e+00 -114.976 -115.298 -0.321 (0)
S(6) 1.540e-02
SO4-2 1.042e-02 4.956e-03 -1.982 -2.305 -0.323 16.63
CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01
HSO4- 1.221e-07 1.010e-07 -6.913 -6.996 -0.083 41.26
CaHSO4+ 7.420e-09 6.135e-09 -8.130 -8.212 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(315 K, 1 atm)
Anhydrite -0.13 -4.60 -4.48 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.05 -36.18 -3.13 H2
H2O(g) -1.09 -0.00 1.09 H2O
H2S(g) -108.60 -116.56 -7.96 H2S
O2(g) -11.84 -14.84 -2.99 O2
Sulfur -81.35 -76.85 4.51 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.12 -4.60 -4.49 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 = 6.839 Charge balance
pe = 9.566 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 43°C) = 3071
Density (g/cm³) = 0.99308
Volume (L) = 0.97326
Activity of water = 1.000
Ionic strength = 4.161e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 43.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070718e+02
Total O = 5.359527e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.994e-07 2.451e-07 -6.524 -6.611 -0.087 -3.54
H+ 1.691e-07 1.450e-07 -6.772 -6.839 -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 -17.57
CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04
CaHSO4+ 7.772e-09 6.424e-09 -8.109 -8.192 -0.083 (0)
CaOH+ 6.978e-09 5.768e-09 -8.156 -8.239 -0.083 (0)
H(0) 1.841e-36
H2 9.206e-37 9.295e-37 -36.036 -36.032 0.004 28.59
O(0) 2.873e-15
O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.57
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.150 -109.237 -0.087 21.28
H2S 0.000e+00 0.000e+00 -109.335 -109.331 0.004 37.22
S-2 0.000e+00 0.000e+00 -114.490 -114.811 -0.321 (0)
S(6) 1.539e-02
SO4-2 1.040e-02 4.943e-03 -1.983 -2.306 -0.323 16.67
CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04
HSO4- 1.282e-07 1.060e-07 -6.892 -6.975 -0.083 41.29
CaHSO4+ 7.772e-09 6.424e-09 -8.109 -8.192 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(316 K, 1 atm)
Anhydrite -0.12 -4.60 -4.49 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -32.90 -36.03 -3.13 H2
H2O(g) -1.07 -0.00 1.07 H2O
H2S(g) -108.12 -116.08 -7.96 H2S
O2(g) -11.84 -14.84 -3.00 O2
Sulfur -81.01 -76.52 4.49 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.11 -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 1.538e-02 1.483e-02
S 1.538e-02 1.483e-02
----------------------------Description of solution----------------------------
pH = 6.827 Charge balance
pe = 9.503 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 44°C) = 3120
Density (g/cm³) = 0.99267
Volume (L) = 0.97366
Activity of water = 1.000
Ionic strength = 4.154e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 44.00
Electrical balance (eq) = -1.215e-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- 3.109e-07 2.544e-07 -6.507 -6.594 -0.087 -3.53
H+ 1.737e-07 1.488e-07 -6.760 -6.827 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19
Ca 1.538e-02
Ca+2 1.039e-02 5.028e-03 -1.984 -2.299 -0.315 -17.58
CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06
CaHSO4+ 8.138e-09 6.724e-09 -8.090 -8.172 -0.083 (0)
CaOH+ 6.782e-09 5.604e-09 -8.169 -8.251 -0.083 (0)
H(0) 2.560e-36
H2 1.280e-36 1.292e-36 -35.893 -35.889 0.004 28.59
O(0) 2.871e-15
O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.62
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.683 -108.770 -0.087 21.29
H2S 0.000e+00 0.000e+00 -108.865 -108.861 0.004 37.22
S-2 0.000e+00 0.000e+00 -114.007 -114.329 -0.322 (0)
S(6) 1.538e-02
SO4-2 1.039e-02 4.931e-03 -1.984 -2.307 -0.324 16.71
CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06
HSO4- 1.346e-07 1.112e-07 -6.871 -6.954 -0.083 41.32
CaHSO4+ 8.138e-09 6.724e-09 -8.090 -8.172 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(317 K, 1 atm)
Anhydrite -0.11 -4.61 -4.50 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.76 -35.89 -3.13 H2
H2O(g) -1.05 -0.00 1.05 H2O
H2S(g) -107.64 -115.60 -7.96 H2S
O2(g) -11.83 -14.84 -3.00 O2
Sulfur -80.66 -76.20 4.46 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.10 -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 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.816 Charge balance
pe = 9.442 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 45°C) = 3170
Density (g/cm³) = 0.99225
Volume (L) = 0.97407
Activity of water = 1.000
Ionic strength = 4.147e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 45.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
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- 3.227e-07 2.640e-07 -6.491 -6.578 -0.087 -3.53
H+ 1.782e-07 1.527e-07 -6.749 -6.816 -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 -17.58
CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08
CaHSO4+ 8.517e-09 7.036e-09 -8.070 -8.153 -0.083 (0)
CaOH+ 6.593e-09 5.446e-09 -8.181 -8.264 -0.083 (0)
H(0) 3.538e-36
H2 1.769e-36 1.786e-36 -35.752 -35.748 0.004 28.59
O(0) 2.894e-15
O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.67
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.226 -108.313 -0.087 21.30
H2S 0.000e+00 0.000e+00 -108.405 -108.401 0.004 37.23
S-2 0.000e+00 0.000e+00 -113.535 -113.857 -0.322 (0)
S(6) 1.537e-02
SO4-2 1.037e-02 4.918e-03 -1.984 -2.308 -0.324 16.75
CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08
HSO4- 1.413e-07 1.167e-07 -6.850 -6.933 -0.083 41.35
CaHSO4+ 8.517e-09 7.036e-09 -8.070 -8.153 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(318 K, 1 atm)
Anhydrite -0.10 -4.61 -4.51 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.62 -35.75 -3.13 H2
H2O(g) -1.03 -0.00 1.03 H2O
H2S(g) -107.18 -115.13 -7.95 H2S
O2(g) -11.83 -14.84 -3.01 O2
Sulfur -80.33 -75.88 4.44 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.09 -4.61 -4.53 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 = 6.805 Charge balance
pe = 9.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 46°C) = 3219
Density (g/cm³) = 0.99182
Volume (L) = 0.97449
Activity of water = 1.000
Ionic strength = 4.139e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 46.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
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- 3.348e-07 2.739e-07 -6.475 -6.562 -0.087 -3.53
H+ 1.829e-07 1.567e-07 -6.738 -6.805 -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 -17.58
CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11
CaHSO4+ 8.910e-09 7.359e-09 -8.050 -8.133 -0.083 (0)
CaOH+ 6.410e-09 5.294e-09 -8.193 -8.276 -0.083 (0)
H(0) 4.918e-36
H2 2.459e-36 2.482e-36 -35.609 -35.605 0.004 28.59
O(0) 2.871e-15
O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 31.72
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.758 -107.845 -0.087 21.31
H2S 0.000e+00 0.000e+00 -107.935 -107.931 0.004 37.23
S-2 0.000e+00 0.000e+00 -113.052 -113.375 -0.323 (0)
S(6) 1.535e-02
SO4-2 1.035e-02 4.904e-03 -1.985 -2.309 -0.324 16.78
CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11
HSO4- 1.482e-07 1.224e-07 -6.829 -6.912 -0.083 41.37
CaHSO4+ 8.910e-09 7.359e-09 -8.050 -8.133 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(319 K, 1 atm)
Anhydrite -0.09 -4.61 -4.53 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.47 -35.61 -3.13 H2
H2O(g) -1.00 -0.00 1.00 H2O
H2S(g) -106.70 -114.65 -7.95 H2S
O2(g) -11.83 -14.84 -3.01 O2
Sulfur -79.98 -75.56 4.42 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.08 -4.61 -4.54 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 = 6.794 Charge balance
pe = 9.349 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 47°C) = 3267
Density (g/cm³) = 0.99139
Volume (L) = 0.97491
Activity of water = 1.000
Ionic strength = 4.130e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 47.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
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- 3.473e-07 2.840e-07 -6.459 -6.547 -0.087 -3.53
H+ 1.876e-07 1.607e-07 -6.727 -6.794 -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 -17.59
CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13
CaHSO4+ 9.317e-09 7.693e-09 -8.031 -8.114 -0.083 (0)
CaOH+ 6.234e-09 5.148e-09 -8.205 -8.288 -0.083 (0)
H(0) 5.912e-36
H2 2.956e-36 2.984e-36 -35.529 -35.525 0.004 28.59
O(0) 3.792e-15
O2 1.896e-15 1.914e-15 -14.722 -14.718 0.004 31.77
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.542 -107.630 -0.087 21.32
H2S 0.000e+00 0.000e+00 -107.717 -107.713 0.004 37.23
S-2 0.000e+00 0.000e+00 -112.821 -113.144 -0.323 (0)
S(6) 1.533e-02
SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.325 16.81
CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13
HSO4- 1.554e-07 1.283e-07 -6.808 -6.892 -0.083 41.40
CaHSO4+ 9.317e-09 7.693e-09 -8.031 -8.114 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(320 K, 1 atm)
Anhydrite -0.08 -4.61 -4.54 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.39 -35.53 -3.13 H2
H2O(g) -0.98 -0.00 0.98 H2O
H2S(g) -106.47 -114.42 -7.95 H2S
O2(g) -11.70 -14.72 -3.02 O2
Sulfur -79.83 -75.43 4.40 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.531e-02 1.477e-02
S 1.531e-02 1.477e-02
----------------------------Description of solution----------------------------
pH = 6.783 Charge balance
pe = 9.259 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 48°C) = 3316
Density (g/cm³) = 0.99095
Volume (L) = 0.97534
Activity of water = 1.000
Ionic strength = 4.121e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 48.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
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- 3.602e-07 2.945e-07 -6.443 -6.531 -0.087 -3.54
H+ 1.923e-07 1.647e-07 -6.716 -6.783 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22
Ca 1.531e-02
Ca+2 1.030e-02 4.971e-03 -1.987 -2.304 -0.316 -17.60
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15
CaHSO4+ 9.739e-09 8.040e-09 -8.011 -8.095 -0.083 (0)
CaOH+ 6.064e-09 5.006e-09 -8.217 -8.300 -0.083 (0)
H(0) 9.340e-36
H2 4.670e-36 4.715e-36 -35.331 -35.327 0.004 28.59
O(0) 2.889e-15
O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 31.83
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.851 -106.938 -0.087 21.33
H2S 0.000e+00 0.000e+00 -107.023 -107.019 0.004 37.23
S-2 0.000e+00 0.000e+00 -112.115 -112.438 -0.323 (0)
S(6) 1.531e-02
SO4-2 1.030e-02 4.875e-03 -1.987 -2.312 -0.325 16.84
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15
HSO4- 1.630e-07 1.345e-07 -6.788 -6.871 -0.083 41.42
CaHSO4+ 9.739e-09 8.040e-09 -8.011 -8.095 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(321 K, 1 atm)
Anhydrite -0.07 -4.62 -4.55 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -32.19 -35.33 -3.14 H2
H2O(g) -0.96 -0.00 0.96 H2O
H2S(g) -105.77 -113.72 -7.95 H2S
O2(g) -11.81 -14.84 -3.02 O2
Sulfur -79.32 -74.93 4.38 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.06 -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 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.773 Charge balance
pe = 9.199 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 49°C) = 3364
Density (g/cm³) = 0.99050
Volume (L) = 0.97577
Activity of water = 1.000
Ionic strength = 4.111e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 49.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
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- 3.734e-07 3.053e-07 -6.428 -6.515 -0.088 -3.54
H+ 1.971e-07 1.688e-07 -6.705 -6.773 -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 -17.60
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17
CaHSO4+ 1.018e-08 8.399e-09 -7.992 -8.076 -0.083 (0)
CaOH+ 5.900e-09 4.870e-09 -8.229 -8.312 -0.083 (0)
H(0) 1.283e-35
H2 6.417e-36 6.478e-36 -35.193 -35.189 0.004 28.59
O(0) 2.898e-15
O2 1.449e-15 1.463e-15 -14.839 -14.835 0.004 31.88
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.402 -106.489 -0.088 21.33
H2S 0.000e+00 0.000e+00 -106.571 -106.567 0.004 37.23
S-2 0.000e+00 0.000e+00 -111.650 -111.974 -0.324 (0)
S(6) 1.529e-02
SO4-2 1.028e-02 4.860e-03 -1.988 -2.313 -0.325 16.86
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17
HSO4- 1.708e-07 1.410e-07 -6.768 -6.851 -0.083 41.44
CaHSO4+ 1.018e-08 8.399e-09 -7.992 -8.076 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(322 K, 1 atm)
Anhydrite -0.06 -4.62 -4.56 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -32.05 -35.19 -3.14 H2
H2O(g) -0.94 -0.00 0.94 H2O
H2S(g) -105.31 -113.26 -7.95 H2S
O2(g) -11.81 -14.83 -3.03 O2
Sulfur -78.99 -74.62 4.36 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.05 -4.62 -4.58 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 = 6.762 Charge balance
pe = 9.138 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 3412
Density (g/cm³) = 0.99005
Volume (L) = 0.97622
Activity of water = 1.000
Ionic strength = 4.101e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 50.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
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- 3.871e-07 3.164e-07 -6.412 -6.500 -0.088 -3.55
H+ 2.020e-07 1.729e-07 -6.695 -6.762 -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 -17.61
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19
CaHSO4+ 1.063e-08 8.770e-09 -7.974 -8.057 -0.083 (0)
CaOH+ 5.742e-09 4.738e-09 -8.241 -8.324 -0.083 (0)
H(0) 1.766e-35
H2 8.831e-36 8.914e-36 -35.054 -35.050 0.004 28.59
O(0) 2.886e-15
O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 31.92
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.949 -106.037 -0.088 21.34
H2S 0.000e+00 0.000e+00 -106.116 -106.112 0.004 37.24
S-2 0.000e+00 0.000e+00 -111.183 -111.507 -0.324 (0)
S(6) 1.526e-02
SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.326 16.88
CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19
HSO4- 1.790e-07 1.477e-07 -6.747 -6.831 -0.083 41.46
CaHSO4+ 1.063e-08 8.770e-09 -7.974 -8.057 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 1 atm)
Anhydrite -0.05 -4.62 -4.58 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -31.91 -35.05 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -104.85 -112.80 -7.95 H2S
O2(g) -11.81 -14.84 -3.03 O2
Sulfur -78.65 -74.31 4.34 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.04 -4.62 -4.59 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 = 6.752 Charge balance
pe = -1.646 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 51°C) = 3459
Density (g/cm³) = 0.98959
Volume (L) = 0.97667
Activity of water = 1.000
Ionic strength = 4.090e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 51.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 50
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- 4.011e-07 3.278e-07 -6.397 -6.484 -0.088 -3.56
H+ 2.069e-07 1.771e-07 -6.684 -6.752 -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 -17.62
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21
CaHSO4+ 1.110e-08 9.154e-09 -7.955 -8.038 -0.084 (0)
CaOH+ 5.589e-09 4.611e-09 -8.253 -8.336 -0.084 (0)
H(0) 6.798e-14
H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.738 -57.733 0.004 31.97
S(-2) 3.289e-20
HS- 1.951e-20 1.594e-20 -19.710 -19.797 -0.088 21.34
H2S 1.338e-20 1.351e-20 -19.873 -19.869 0.004 37.24
S-2 1.180e-25 5.593e-26 -24.928 -25.252 -0.324 (0)
S(6) 1.524e-02
SO4-2 1.023e-02 4.829e-03 -1.990 -2.316 -0.326 16.89
CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21
HSO4- 1.875e-07 1.547e-07 -6.727 -6.811 -0.084 41.48
CaHSO4+ 1.110e-08 9.154e-09 -7.955 -8.038 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(324 K, 1 atm)
Anhydrite -0.04 -4.62 -4.59 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -10.33 -13.46 -3.14 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -18.60 -26.55 -7.95 H2S
O2(g) -54.70 -57.73 -3.03 O2
Sulfur -13.98 -9.66 4.32 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.521e-02 1.467e-02
S 1.521e-02 1.467e-02
----------------------------Description of solution----------------------------
pH = 6.742 Charge balance
pe = 9.018 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 52°C) = 3506
Density (g/cm³) = 0.98912
Volume (L) = 0.97712
Activity of water = 1.000
Ionic strength = 4.079e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 52.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
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- 4.155e-07 3.395e-07 -6.381 -6.469 -0.088 -3.57
H+ 2.118e-07 1.813e-07 -6.674 -6.742 -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 -17.63
CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23
CaHSO4+ 1.158e-08 9.550e-09 -7.936 -8.020 -0.084 (0)
CaOH+ 5.441e-09 4.488e-09 -8.264 -8.348 -0.084 (0)
H(0) 3.319e-35
H2 1.659e-35 1.675e-35 -34.780 -34.776 0.004 28.59
O(0) 2.875e-15
O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 32.02
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.057 -105.145 -0.088 21.34
H2S 0.000e+00 0.000e+00 -105.218 -105.214 0.004 37.24
S-2 0.000e+00 0.000e+00 -110.260 -110.585 -0.325 (0)
S(6) 1.521e-02
SO4-2 1.020e-02 4.812e-03 -1.991 -2.318 -0.326 16.90
CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23
HSO4- 1.963e-07 1.619e-07 -6.707 -6.791 -0.084 41.50
CaHSO4+ 1.158e-08 9.550e-09 -7.936 -8.020 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(325 K, 1 atm)
Anhydrite -0.03 -4.63 -4.60 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.64 -34.78 -3.14 H2
H2O(g) -0.87 -0.00 0.87 H2O
H2S(g) -103.94 -111.89 -7.94 H2S
O2(g) -11.80 -14.84 -3.04 O2
Sulfur -78.00 -73.69 4.30 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.02 -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 1.517e-02 1.464e-02
S 1.517e-02 1.464e-02
----------------------------Description of solution----------------------------
pH = 6.731 Charge balance
pe = -1.629 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 53°C) = 3553
Density (g/cm³) = 0.98865
Volume (L) = 0.97759
Activity of water = 1.000
Ionic strength = 4.068e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 53.00
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
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- 4.304e-07 3.516e-07 -6.366 -6.454 -0.088 -3.58
H+ 2.168e-07 1.856e-07 -6.664 -6.731 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26
Ca 1.517e-02
Ca+2 1.017e-02 4.889e-03 -1.993 -2.311 -0.318 -17.64
CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25
CaHSO4+ 1.208e-08 9.960e-09 -7.918 -8.002 -0.084 (0)
CaOH+ 5.299e-09 4.370e-09 -8.276 -8.360 -0.084 (0)
H(0) 6.797e-14
H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -57.195 -57.191 0.004 32.07
S(-2) 2.075e-20
HS- 1.224e-20 9.999e-21 -19.912 -20.000 -0.088 21.34
H2S 8.512e-21 8.592e-21 -20.070 -20.066 0.004 37.24
S-2 7.936e-26 3.757e-26 -25.100 -25.425 -0.325 (0)
S(6) 1.517e-02
SO4-2 1.017e-02 4.796e-03 -1.993 -2.319 -0.326 16.91
CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25
HSO4- 2.055e-07 1.695e-07 -6.687 -6.771 -0.084 41.51
CaHSO4+ 1.208e-08 9.960e-09 -7.918 -8.002 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(326 K, 1 atm)
Anhydrite -0.02 -4.63 -4.61 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -10.33 -13.46 -3.14 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -18.79 -26.73 -7.94 H2S
O2(g) -54.15 -57.19 -3.04 O2
Sulfur -14.15 -9.86 4.28 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -0.01 -4.63 -4.63 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 = 6.722 Charge balance
pe = -1.621 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 54°C) = 3599
Density (g/cm³) = 0.98817
Volume (L) = 0.97805
Activity of water = 1.000
Ionic strength = 4.056e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 54.00
Electrical balance (eq) = -1.170e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
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- 4.456e-07 3.640e-07 -6.351 -6.439 -0.088 -3.59
H+ 2.219e-07 1.899e-07 -6.654 -6.722 -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 -17.65
CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27
CaHSO4+ 1.259e-08 1.038e-08 -7.900 -7.984 -0.084 (0)
CaOH+ 5.161e-09 4.256e-09 -8.287 -8.371 -0.084 (0)
H(0) 6.799e-14
H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -56.926 -56.922 0.004 32.11
S(-2) 1.653e-20
HS- 9.722e-21 7.941e-21 -20.012 -20.100 -0.088 21.34
H2S 6.808e-21 6.871e-21 -20.167 -20.163 0.004 37.24
S-2 6.526e-26 3.087e-26 -25.185 -25.510 -0.325 (0)
S(6) 1.514e-02
SO4-2 1.014e-02 4.779e-03 -1.994 -2.321 -0.327 16.92
CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27
HSO4- 2.150e-07 1.773e-07 -6.667 -6.751 -0.084 41.53
CaHSO4+ 1.259e-08 1.038e-08 -7.900 -7.984 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(327 K, 1 atm)
Anhydrite -0.01 -4.63 -4.63 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -10.33 -13.46 -3.14 H2
H2O(g) -0.83 -0.00 0.83 H2O
H2S(g) -18.88 -26.82 -7.94 H2S
O2(g) -53.88 -56.92 -3.05 O2
Sulfur -14.23 -9.96 4.26 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 0.00 -4.64 -4.64 1.000e+00 1.984e+00 9.845e-01
Gypsum -0.00 -4.64 -4.64 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.500e-02 1.554e-02
S 1.500e-02 1.554e-02
----------------------------Description of solution----------------------------
pH = 6.711 Charge balance
pe = 8.832 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 55°C) = 3627
Density (g/cm³) = 0.98767
Volume (L) = 1.05111
Activity of water = 1.000
Ionic strength = 4.020e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 55.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756840e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.606e-07 3.763e-07 -6.337 -6.424 -0.088 -3.60
H+ 2.272e-07 1.944e-07 -6.644 -6.711 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28
Ca 1.500e-02
Ca+2 1.005e-02 4.833e-03 -1.998 -2.316 -0.318 -17.67
CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29
CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0)
CaOH+ 5.000e-09 4.123e-09 -8.301 -8.385 -0.084 (0)
H(0) 8.749e-35
H2 4.375e-35 4.415e-35 -34.359 -34.355 0.004 28.58
O(0) 2.651e-15
O2 1.325e-15 1.338e-15 -14.878 -14.874 0.004 32.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.675 -103.763 -0.088 21.34
H2S 0.000e+00 0.000e+00 -103.826 -103.822 0.004 37.25
S-2 0.000e+00 0.000e+00 -108.835 -109.159 -0.325 (0)
S(6) 1.500e-02
SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.91
CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29
HSO4- 2.242e-07 1.849e-07 -6.649 -6.733 -0.084 41.54
CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(328 K, 1 atm)
Anhydrite 0.00 -4.64 -4.64 CaSO4
Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -31.22 -34.36 -3.14 H2
H2O(g) -0.81 -0.00 0.81 H2O
H2S(g) -102.53 -110.47 -7.94 H2S
O2(g) -11.83 -14.87 -3.05 O2
Sulfur -76.98 -72.74 4.25 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.65 -4.65 1.000e+00 1.985e+00 9.848e-01
Gypsum -0.01 -4.65 -4.64 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.470e-02 1.523e-02
S 1.470e-02 1.523e-02
----------------------------Description of solution----------------------------
pH = 6.700 Charge balance
pe = 8.775 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 56°C) = 3622
Density (g/cm³) = 0.98714
Volume (L) = 1.05163
Activity of water = 1.000
Ionic strength = 3.946e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 56.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756715e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.748e-07 3.883e-07 -6.324 -6.411 -0.087 -3.62
H+ 2.328e-07 1.993e-07 -6.633 -6.700 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29
Ca 1.470e-02
Ca+2 9.866e-03 4.760e-03 -2.006 -2.322 -0.317 -17.68
CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31
CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0)
CaOH+ 4.799e-09 3.961e-09 -8.319 -8.402 -0.083 (0)
H(0) 1.188e-34
H2 5.942e-35 5.996e-35 -34.226 -34.222 0.004 28.58
O(0) 2.649e-15
O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.20
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.247 -103.335 -0.087 21.34
H2S 0.000e+00 0.000e+00 -103.393 -103.389 0.004 37.25
S-2 0.000e+00 0.000e+00 -108.394 -108.717 -0.323 (0)
S(6) 1.470e-02
SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.90
CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31
HSO4- 2.323e-07 1.918e-07 -6.634 -6.717 -0.083 41.55
CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(329 K, 1 atm)
Anhydrite 0.00 -4.65 -4.65 CaSO4
Gypsum -0.01 -4.65 -4.64 CaSO4:2H2O
H2(g) -31.08 -34.22 -3.14 H2
H2O(g) -0.79 -0.00 0.79 H2O
H2S(g) -102.09 -110.03 -7.94 H2S
O2(g) -11.82 -14.87 -3.05 O2
Sulfur -76.66 -72.44 4.23 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.67 -4.67 1.000e+00 1.985e+00 9.851e-01
Gypsum -0.02 -4.67 -4.64 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.441e-02 1.493e-02
S 1.441e-02 1.493e-02
----------------------------Description of solution----------------------------
pH = 6.690 Charge balance
pe = 8.718 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 57°C) = 3617
Density (g/cm³) = 0.98661
Volume (L) = 1.05216
Activity of water = 1.000
Ionic strength = 3.874e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 57.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756593e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.893e-07 4.006e-07 -6.310 -6.397 -0.087 -3.64
H+ 2.385e-07 2.043e-07 -6.623 -6.690 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30
Ca 1.441e-02
Ca+2 9.684e-03 4.689e-03 -2.014 -2.329 -0.315 -17.70
CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32
CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0)
CaOH+ 4.607e-09 3.806e-09 -8.337 -8.419 -0.083 (0)
H(0) 1.610e-34
H2 8.048e-35 8.120e-35 -34.094 -34.090 0.004 28.58
O(0) 2.654e-15
O2 1.327e-15 1.339e-15 -14.877 -14.873 0.004 32.25
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.824 -102.910 -0.087 21.33
H2S 0.000e+00 0.000e+00 -102.965 -102.961 0.004 37.25
S-2 0.000e+00 0.000e+00 -107.958 -108.279 -0.321 (0)
S(6) 1.441e-02
SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.89
CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32
HSO4- 2.407e-07 1.989e-07 -6.619 -6.701 -0.083 41.56
CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(330 K, 1 atm)
Anhydrite 0.00 -4.67 -4.67 CaSO4
Gypsum -0.02 -4.67 -4.64 CaSO4:2H2O
H2(g) -30.95 -34.09 -3.14 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -101.66 -109.60 -7.94 H2S
O2(g) -11.82 -14.87 -3.06 O2
Sulfur -76.35 -72.15 4.21 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.68 -4.68 1.000e+00 1.985e+00 9.854e-01
Gypsum -0.03 -4.68 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.412e-02 1.463e-02
S 1.412e-02 1.463e-02
----------------------------Description of solution----------------------------
pH = 6.679 Charge balance
pe = 8.662 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 58°C) = 3612
Density (g/cm³) = 0.98607
Volume (L) = 1.05269
Activity of water = 1.000
Ionic strength = 3.802e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 58.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.756472e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.041e-07 4.132e-07 -6.298 -6.384 -0.086 -3.66
H+ 2.442e-07 2.094e-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 1.412e-02
Ca+2 9.505e-03 4.618e-03 -2.022 -2.336 -0.314 -17.72
CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34
CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0)
CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0)
H(0) 2.175e-34
H2 1.088e-34 1.097e-34 -33.964 -33.960 0.004 28.58
O(0) 2.660e-15
O2 1.330e-15 1.342e-15 -14.876 -14.872 0.004 32.29
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.403 -102.490 -0.086 21.32
H2S 0.000e+00 0.000e+00 -102.539 -102.535 0.004 37.25
S-2 0.000e+00 0.000e+00 -107.525 -107.845 -0.320 (0)
S(6) 1.412e-02
SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.88
CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34
HSO4- 2.493e-07 2.061e-07 -6.603 -6.686 -0.082 41.57
CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(331 K, 1 atm)
Anhydrite 0.00 -4.68 -4.68 CaSO4
Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O
H2(g) -30.82 -33.96 -3.14 H2
H2O(g) -0.75 -0.00 0.75 H2O
H2S(g) -101.23 -109.17 -7.94 H2S
O2(g) -11.81 -14.87 -3.06 O2
Sulfur -76.04 -71.85 4.19 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.69 -4.69 1.000e+00 1.986e+00 9.857e-01
Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.383e-02 1.433e-02
S 1.383e-02 1.433e-02
----------------------------Description of solution----------------------------
pH = 6.669 Charge balance
pe = 8.605 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 59°C) = 3605
Density (g/cm³) = 0.98553
Volume (L) = 1.05323
Activity of water = 1.000
Ionic strength = 3.731e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 59.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.756354e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.192e-07 4.261e-07 -6.285 -6.370 -0.086 -3.68
H+ 2.500e-07 2.145e-07 -6.602 -6.669 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31
Ca 1.383e-02
Ca+2 9.328e-03 4.548e-03 -2.030 -2.342 -0.312 -17.74
CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36
CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0)
CaOH+ 4.249e-09 3.517e-09 -8.372 -8.454 -0.082 (0)
H(0) 2.946e-34
H2 1.473e-34 1.486e-34 -33.832 -33.828 0.004 28.58
O(0) 2.646e-15
O2 1.323e-15 1.334e-15 -14.878 -14.875 0.004 32.34
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.979 -102.065 -0.086 21.31
H2S 0.000e+00 0.000e+00 -102.110 -102.106 0.004 37.25
S-2 0.000e+00 0.000e+00 -107.088 -107.406 -0.318 (0)
S(6) 1.383e-02
SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 16.86
CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36
HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58
CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(332 K, 1 atm)
Anhydrite 0.00 -4.69 -4.69 CaSO4
Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O
H2(g) -30.69 -33.83 -3.14 H2
H2O(g) -0.73 -0.00 0.73 H2O
H2S(g) -100.80 -108.73 -7.94 H2S
O2(g) -11.81 -14.87 -3.06 O2
Sulfur -75.73 -71.56 4.17 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.71 -4.71 1.000e+00 1.986e+00 9.860e-01
Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.355e-02 1.404e-02
S 1.355e-02 1.404e-02
----------------------------Description of solution----------------------------
pH = 6.658 Charge balance
pe = 8.580 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 60°C) = 3598
Density (g/cm³) = 0.98498
Volume (L) = 1.05378
Activity of water = 1.000
Ionic strength = 3.662e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 60.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.756238e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.346e-07 4.392e-07 -6.272 -6.357 -0.085 -3.70
H+ 2.559e-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 1.355e-02
Ca+2 9.155e-03 4.478e-03 -2.038 -2.349 -0.311 -17.76
CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37
CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0)
CaOH+ 4.081e-09 3.382e-09 -8.389 -8.471 -0.082 (0)
H(0) 3.436e-34
H2 1.718e-34 1.733e-34 -33.765 -33.761 0.004 28.58
O(0) 3.534e-15
O2 1.767e-15 1.782e-15 -14.753 -14.749 0.004 32.38
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.813 -101.898 -0.085 21.30
H2S 0.000e+00 0.000e+00 -101.939 -101.935 0.004 37.26
S-2 0.000e+00 0.000e+00 -106.910 -107.226 -0.317 (0)
S(6) 1.355e-02
SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 16.83
CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37
HSO4- 2.672e-07 2.214e-07 -6.573 -6.655 -0.082 41.58
CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(333 K, 1 atm)
Anhydrite 0.00 -4.71 -4.71 CaSO4
Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O
H2(g) -30.62 -33.76 -3.14 H2
H2O(g) -0.71 -0.00 0.71 H2O
H2S(g) -100.62 -108.56 -7.94 H2S
O2(g) -11.68 -14.75 -3.06 O2
Sulfur -75.61 -71.46 4.15 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.72 -4.72 1.000e+00 1.986e+00 9.862e-01
Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.328e-02 1.375e-02
S 1.328e-02 1.375e-02
----------------------------Description of solution----------------------------
pH = 6.648 Charge balance
pe = 8.492 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 61°C) = 3590
Density (g/cm³) = 0.98442
Volume (L) = 1.05433
Activity of water = 1.000
Ionic strength = 3.594e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 61.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.756123e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.504e-07 4.527e-07 -6.259 -6.344 -0.085 -3.73
H+ 2.619e-07 2.250e-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 1.328e-02
Ca+2 8.984e-03 4.410e-03 -2.047 -2.356 -0.309 -17.78
CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39
CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0)
CaOH+ 3.922e-09 3.252e-09 -8.407 -8.488 -0.081 (0)
H(0) 5.346e-34
H2 2.673e-34 2.695e-34 -33.573 -33.569 0.004 28.58
O(0) 2.644e-15
O2 1.322e-15 1.333e-15 -14.879 -14.875 0.004 32.42
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.147 -101.231 -0.085 21.29
H2S 0.000e+00 0.000e+00 -101.267 -101.263 0.004 37.26
S-2 0.000e+00 0.000e+00 -106.231 -106.546 -0.315 (0)
S(6) 1.328e-02
SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 16.81
CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39
HSO4- 2.766e-07 2.294e-07 -6.558 -6.639 -0.081 41.59
CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(334 K, 1 atm)
Anhydrite 0.00 -4.72 -4.72 CaSO4
Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O
H2(g) -30.43 -33.57 -3.14 H2
H2O(g) -0.69 -0.00 0.69 H2O
H2S(g) -99.94 -107.88 -7.94 H2S
O2(g) -11.81 -14.88 -3.07 O2
Sulfur -75.11 -70.98 4.13 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 1.987e+00 9.865e-01
Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.300e-02 1.347e-02
S 1.300e-02 1.347e-02
----------------------------Description of solution----------------------------
pH = 6.638 Charge balance
pe = 8.437 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 62°C) = 3581
Density (g/cm³) = 0.98386
Volume (L) = 1.05489
Activity of water = 1.000
Ionic strength = 3.526e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 62.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.756010e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.665e-07 4.664e-07 -6.247 -6.331 -0.084 -3.75
H+ 2.679e-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 1.300e-02
Ca+2 8.816e-03 4.343e-03 -2.055 -2.362 -0.308 -17.80
CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41
CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0)
CaOH+ 3.769e-09 3.128e-09 -8.424 -8.505 -0.081 (0)
H(0) 7.170e-34
H2 3.585e-34 3.614e-34 -33.446 -33.442 0.004 28.58
O(0) 2.653e-15
O2 1.327e-15 1.337e-15 -14.877 -14.874 0.004 32.47
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.737 -100.822 -0.084 21.28
H2S 0.000e+00 0.000e+00 -100.853 -100.849 0.004 37.26
S-2 0.000e+00 0.000e+00 -105.810 -106.123 -0.313 (0)
S(6) 1.300e-02
SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 16.78
CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41
HSO4- 2.862e-07 2.376e-07 -6.543 -6.624 -0.081 41.59
CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -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) -30.30 -33.44 -3.14 H2
H2O(g) -0.67 -0.00 0.67 H2O
H2S(g) -99.52 -107.46 -7.94 H2S
O2(g) -11.80 -14.87 -3.07 O2
Sulfur -74.81 -70.70 4.11 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.75 -4.75 1.000e+00 1.987e+00 9.868e-01
Gypsum -0.08 -4.75 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.274e-02 1.320e-02
S 1.274e-02 1.320e-02
----------------------------Description of solution----------------------------
pH = 6.628 Charge balance
pe = 8.383 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 63°C) = 3571
Density (g/cm³) = 0.98330
Volume (L) = 1.05546
Activity of water = 1.000
Ionic strength = 3.460e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 63.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.150124e+02
Total O = 5.755900e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.829e-07 4.805e-07 -6.234 -6.318 -0.084 -3.78
H+ 2.740e-07 2.357e-07 -6.562 -6.628 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35
Ca 1.274e-02
Ca+2 8.650e-03 4.276e-03 -2.063 -2.369 -0.306 -17.82
CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42
CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0)
CaOH+ 3.623e-09 3.010e-09 -8.441 -8.521 -0.080 (0)
H(0) 9.558e-34
H2 4.779e-34 4.817e-34 -33.321 -33.317 0.003 28.58
O(0) 2.684e-15
O2 1.342e-15 1.353e-15 -14.872 -14.869 0.003 32.51
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.338 -100.422 -0.084 21.27
H2S 0.000e+00 0.000e+00 -100.448 -100.445 0.003 37.26
S-2 0.000e+00 0.000e+00 -105.398 -105.710 -0.312 (0)
S(6) 1.274e-02
SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 16.75
CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42
HSO4- 2.961e-07 2.460e-07 -6.529 -6.609 -0.080 41.59
CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite 0.00 -4.75 -4.75 CaSO4
Gypsum -0.08 -4.75 -4.67 CaSO4:2H2O
H2(g) -30.18 -33.32 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -99.11 -107.05 -7.94 H2S
O2(g) -11.80 -14.87 -3.07 O2
Sulfur -74.52 -70.42 4.09 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 9.871e-01
Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.247e-02 1.292e-02
S 1.247e-02 1.292e-02
----------------------------Description of solution----------------------------
pH = 6.618 Charge balance
pe = 8.328 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 64°C) = 3561
Density (g/cm³) = 0.98273
Volume (L) = 1.05603
Activity of water = 1.000
Ionic strength = 3.395e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 64.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755791e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.996e-07 4.948e-07 -6.222 -6.306 -0.083 -3.81
H+ 2.802e-07 2.411e-07 -6.553 -6.618 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36
Ca 1.247e-02
Ca+2 8.488e-03 4.210e-03 -2.071 -2.376 -0.305 -17.85
CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44
CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0)
CaOH+ 3.483e-09 2.897e-09 -8.458 -8.538 -0.080 (0)
H(0) 1.277e-33
H2 6.383e-34 6.433e-34 -33.195 -33.192 0.003 28.58
O(0) 2.697e-15
O2 1.348e-15 1.359e-15 -14.870 -14.867 0.003 32.55
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.935 -100.019 -0.083 21.25
H2S 0.000e+00 0.000e+00 -100.040 -100.037 0.003 37.26
S-2 0.000e+00 0.000e+00 -104.983 -105.293 -0.310 (0)
S(6) 1.247e-02
SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 16.72
CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44
HSO4- 3.062e-07 2.547e-07 -6.514 -6.594 -0.080 41.59
CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -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) -30.05 -33.19 -3.14 H2
H2O(g) -0.63 -0.00 0.63 H2O
H2S(g) -98.70 -106.64 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -74.22 -70.14 4.08 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 = 8.273 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 65°C) = 3551
Density (g/cm³) = 0.98215
Volume (L) = 1.05661
Activity of water = 1.000
Ionic strength = 3.331e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 65.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755684e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.167e-07 5.095e-07 -6.210 -6.293 -0.083 -3.84
H+ 2.864e-07 2.466e-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 -17.87
CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45
CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0)
CaOH+ 3.350e-09 2.789e-09 -8.475 -8.555 -0.080 (0)
H(0) 1.710e-33
H2 8.552e-34 8.618e-34 -33.068 -33.065 0.003 28.58
O(0) 2.683e-15
O2 1.341e-15 1.352e-15 -14.872 -14.869 0.003 32.59
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.527 -99.610 -0.083 21.24
H2S 0.000e+00 0.000e+00 -99.626 -99.622 0.003 37.26
S-2 0.000e+00 0.000e+00 -104.562 -104.870 -0.308 (0)
S(6) 1.222e-02
SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 16.68
CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45
HSO4- 3.167e-07 2.636e-07 -6.499 -6.579 -0.080 41.59
CaHSO4+ 1.578e-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) -29.93 -33.06 -3.14 H2
H2O(g) -0.61 -0.00 0.61 H2O
H2S(g) -98.28 -106.22 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.92 -69.86 4.06 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 1.196e-02 1.239e-02
S 1.196e-02 1.239e-02
----------------------------Description of solution----------------------------
pH = 6.598 Charge balance
pe = 8.219 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 66°C) = 3539
Density (g/cm³) = 0.98157
Volume (L) = 1.05720
Activity of water = 1.000
Ionic strength = 3.268e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 66.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755579e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.341e-07 5.244e-07 -6.198 -6.280 -0.082 -3.87
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 1.196e-02
Ca+2 8.171e-03 4.081e-03 -2.088 -2.389 -0.301 -17.89
CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47
CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0)
CaOH+ 3.222e-09 2.685e-09 -8.492 -8.571 -0.079 (0)
H(0) 2.281e-33
H2 1.141e-33 1.149e-33 -32.943 -32.940 0.003 28.58
O(0) 2.683e-15
O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.63
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.125 -99.208 -0.082 21.22
H2S 0.000e+00 0.000e+00 -99.219 -99.215 0.003 37.27
S-2 0.000e+00 0.000e+00 -104.148 -104.455 -0.307 (0)
S(6) 1.196e-02
SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 16.64
CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47
HSO4- 3.274e-07 2.728e-07 -6.485 -6.564 -0.079 41.59
CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -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) -29.80 -32.94 -3.14 H2
H2O(g) -0.59 -0.00 0.59 H2O
H2S(g) -97.87 -105.81 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.62 -69.58 4.04 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 1.171e-02 1.214e-02
S 1.171e-02 1.214e-02
----------------------------Description of solution----------------------------
pH = 6.589 Charge balance
pe = 8.164 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 67°C) = 3527
Density (g/cm³) = 0.98099
Volume (L) = 1.05779
Activity of water = 1.000
Ionic strength = 3.206e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 67.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755476e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.519e-07 5.397e-07 -6.186 -6.268 -0.082 -3.90
H+ 2.990e-07 2.578e-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 1.171e-02
Ca+2 8.016e-03 4.018e-03 -2.096 -2.396 -0.300 -17.92
CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48
CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0)
CaOH+ 3.100e-09 2.586e-09 -8.509 -8.587 -0.079 (0)
H(0) 3.035e-33
H2 1.518e-33 1.529e-33 -32.819 -32.816 0.003 28.58
O(0) 2.689e-15
O2 1.344e-15 1.354e-15 -14.871 -14.868 0.003 32.67
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.728 -98.810 -0.082 21.21
H2S 0.000e+00 0.000e+00 -98.816 -98.812 0.003 37.27
S-2 0.000e+00 0.000e+00 -103.738 -104.044 -0.305 (0)
S(6) 1.171e-02
SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 16.59
CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48
HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59
CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -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) -29.68 -32.82 -3.14 H2
H2O(g) -0.57 -0.00 0.57 H2O
H2S(g) -97.47 -105.40 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.33 -69.31 4.02 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.81 -4.81 1.000e+00 1.988e+00 9.881e-01
Gypsum -0.13 -4.81 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.147e-02 1.188e-02
S 1.147e-02 1.188e-02
----------------------------Description of solution----------------------------
pH = 6.579 Charge balance
pe = 8.110 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 68°C) = 3515
Density (g/cm³) = 0.98040
Volume (L) = 1.05840
Activity of water = 1.000
Ionic strength = 3.145e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 68.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755375e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.700e-07 5.553e-07 -6.174 -6.255 -0.082 -3.93
H+ 3.054e-07 2.634e-07 -6.515 -6.579 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40
Ca 1.147e-02
Ca+2 7.864e-03 3.955e-03 -2.104 -2.403 -0.298 -17.95
CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50
CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0)
CaOH+ 2.984e-09 2.491e-09 -8.525 -8.604 -0.078 (0)
H(0) 4.044e-33
H2 2.022e-33 2.036e-33 -32.694 -32.691 0.003 28.58
O(0) 2.678e-15
O2 1.339e-15 1.349e-15 -14.873 -14.870 0.003 32.71
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.327 -98.409 -0.082 21.19
H2S 0.000e+00 0.000e+00 -98.410 -98.407 0.003 37.27
S-2 0.000e+00 0.000e+00 -103.326 -103.630 -0.304 (0)
S(6) 1.147e-02
SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 16.55
CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50
HSO4- 3.498e-07 2.920e-07 -6.456 -6.535 -0.078 41.59
CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(341 K, 1 atm)
Anhydrite 0.00 -4.81 -4.81 CaSO4
Gypsum -0.13 -4.81 -4.69 CaSO4:2H2O
H2(g) -29.55 -32.69 -3.14 H2
H2O(g) -0.55 -0.00 0.55 H2O
H2S(g) -97.06 -104.99 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.03 -69.03 4.00 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 9.884e-01
Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.123e-02 1.163e-02
S 1.123e-02 1.163e-02
----------------------------Description of solution----------------------------
pH = 6.570 Charge balance
pe = 8.056 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 69°C) = 3501
Density (g/cm³) = 0.97980
Volume (L) = 1.05900
Activity of water = 1.000
Ionic strength = 3.086e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 69.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755276e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.884e-07 5.712e-07 -6.162 -6.243 -0.081 -3.97
H+ 3.118e-07 2.692e-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 1.123e-02
Ca+2 7.714e-03 3.893e-03 -2.113 -2.410 -0.297 -17.97
CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51
CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0)
CaOH+ 2.872e-09 2.400e-09 -8.542 -8.620 -0.078 (0)
H(0) 5.365e-33
H2 2.682e-33 2.701e-33 -32.571 -32.568 0.003 28.58
O(0) 2.681e-15
O2 1.340e-15 1.350e-15 -14.873 -14.870 0.003 32.75
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.934 -98.015 -0.081 21.17
H2S 0.000e+00 0.000e+00 -98.011 -98.007 0.003 37.27
S-2 0.000e+00 0.000e+00 -102.920 -103.222 -0.302 (0)
S(6) 1.123e-02
SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 16.50
CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51
HSO4- 3.614e-07 3.019e-07 -6.442 -6.520 -0.078 41.58
CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -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) -29.43 -32.57 -3.14 H2
H2O(g) -0.53 -0.00 0.53 H2O
H2S(g) -96.65 -104.58 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -72.74 -68.75 3.99 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.84 -4.84 1.000e+00 1.989e+00 9.886e-01
Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.099e-02 1.139e-02
S 1.099e-02 1.139e-02
----------------------------Description of solution----------------------------
pH = 6.561 Charge balance
pe = 8.003 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 70°C) = 3488
Density (g/cm³) = 0.97921
Volume (L) = 1.05962
Activity of water = 1.000
Ionic strength = 3.027e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 70.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755178e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.072e-07 5.874e-07 -6.150 -6.231 -0.081 -4.00
H+ 3.183e-07 2.749e-07 -6.497 -6.561 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43
Ca 1.099e-02
Ca+2 7.567e-03 3.832e-03 -2.121 -2.417 -0.295 -18.00
CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53
CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0)
CaOH+ 2.765e-09 2.312e-09 -8.558 -8.636 -0.078 (0)
H(0) 7.107e-33
H2 3.554e-33 3.578e-33 -32.449 -32.446 0.003 28.58
O(0) 2.682e-15
O2 1.341e-15 1.350e-15 -14.873 -14.870 0.003 32.79
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.542 -97.623 -0.081 21.15
H2S 0.000e+00 0.000e+00 -97.613 -97.610 0.003 37.27
S-2 0.000e+00 0.000e+00 -102.516 -102.817 -0.300 (0)
S(6) 1.099e-02
SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 16.45
CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53
HSO4- 3.733e-07 3.122e-07 -6.428 -6.506 -0.078 41.58
CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(343 K, 1 atm)
Anhydrite 0.00 -4.84 -4.84 CaSO4
Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O
H2(g) -29.31 -32.45 -3.14 H2
H2O(g) -0.52 -0.00 0.51 H2O
H2S(g) -96.25 -104.18 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -72.45 -68.48 3.97 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.85 -4.85 1.000e+00 1.989e+00 9.888e-01
Gypsum -0.15 -4.85 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.076e-02 1.115e-02
S 1.076e-02 1.115e-02
----------------------------Description of solution----------------------------
pH = 6.552 Charge balance
pe = 7.950 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 71°C) = 3473
Density (g/cm³) = 0.97860
Volume (L) = 1.06024
Activity of water = 1.000
Ionic strength = 2.969e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 71.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755082e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.264e-07 6.040e-07 -6.139 -6.219 -0.080 -4.04
H+ 3.249e-07 2.808e-07 -6.488 -6.552 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44
Ca 1.076e-02
Ca+2 7.423e-03 3.772e-03 -2.129 -2.423 -0.294 -18.03
CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54
CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0)
CaOH+ 2.663e-09 2.229e-09 -8.575 -8.652 -0.077 (0)
H(0) 9.399e-33
H2 4.699e-33 4.732e-33 -32.328 -32.325 0.003 28.58
O(0) 2.684e-15
O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.83
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.153 -97.233 -0.080 21.12
H2S 0.000e+00 0.000e+00 -97.219 -97.216 0.003 37.27
S-2 0.000e+00 0.000e+00 -102.115 -102.414 -0.299 (0)
S(6) 1.076e-02
SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 16.39
CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54
HSO4- 3.856e-07 3.227e-07 -6.414 -6.491 -0.077 41.57
CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(344 K, 1 atm)
Anhydrite 0.00 -4.85 -4.85 CaSO4
Gypsum -0.15 -4.85 -4.70 CaSO4:2H2O
H2(g) -29.19 -32.32 -3.14 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -95.85 -103.79 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -72.16 -68.21 3.95 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.87 -4.87 1.000e+00 1.989e+00 9.891e-01
Gypsum -0.16 -4.87 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.054e-02 1.092e-02
S 1.054e-02 1.092e-02
----------------------------Description of solution----------------------------
pH = 6.543 Charge balance
pe = 7.895 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 72°C) = 3459
Density (g/cm³) = 0.97799
Volume (L) = 1.06087
Activity of water = 1.000
Ionic strength = 2.912e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 72.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.754988e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.459e-07 6.209e-07 -6.127 -6.207 -0.080 -4.08
H+ 3.314e-07 2.866e-07 -6.480 -6.543 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45
Ca 1.054e-02
Ca+2 7.281e-03 3.713e-03 -2.138 -2.430 -0.292 -18.06
CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55
CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0)
CaOH+ 2.565e-09 2.149e-09 -8.591 -8.668 -0.077 (0)
H(0) 1.249e-32
H2 6.244e-33 6.286e-33 -32.205 -32.202 0.003 28.58
O(0) 2.653e-15
O2 1.326e-15 1.335e-15 -14.877 -14.874 0.003 32.87
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.756 -96.835 -0.080 21.10
H2S 0.000e+00 0.000e+00 -96.815 -96.812 0.003 37.27
S-2 0.000e+00 0.000e+00 -101.706 -102.003 -0.297 (0)
S(6) 1.054e-02
SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 16.33
CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55
HSO4- 3.981e-07 3.336e-07 -6.400 -6.477 -0.077 41.56
CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(345 K, 1 atm)
Anhydrite 0.00 -4.87 -4.87 CaSO4
Gypsum -0.16 -4.87 -4.70 CaSO4:2H2O
H2(g) -29.07 -32.20 -3.13 H2
H2O(g) -0.48 -0.00 0.48 H2O
H2S(g) -95.45 -103.38 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -71.87 -67.94 3.93 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.88 -4.88 1.000e+00 1.989e+00 9.893e-01
Gypsum -0.17 -4.88 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.031e-02 1.069e-02
S 1.031e-02 1.069e-02
----------------------------Description of solution----------------------------
pH = 6.534 Charge balance
pe = 7.842 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 73°C) = 3443
Density (g/cm³) = 0.97738
Volume (L) = 1.06150
Activity of water = 1.000
Ionic strength = 2.856e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 73.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.754896e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.658e-07 6.382e-07 -6.116 -6.195 -0.079 -4.12
H+ 3.381e-07 2.926e-07 -6.471 -6.534 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46
Ca 1.031e-02
Ca+2 7.141e-03 3.654e-03 -2.146 -2.437 -0.291 -18.09
CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57
CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0)
CaOH+ 2.471e-09 2.072e-09 -8.607 -8.684 -0.076 (0)
H(0) 1.648e-32
H2 8.241e-33 8.295e-33 -32.084 -32.081 0.003 28.58
O(0) 2.648e-15
O2 1.324e-15 1.333e-15 -14.878 -14.875 0.003 32.91
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.369 -96.449 -0.079 21.08
H2S 0.000e+00 0.000e+00 -96.423 -96.420 0.003 37.28
S-2 0.000e+00 0.000e+00 -101.307 -101.603 -0.296 (0)
S(6) 1.031e-02
SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 16.27
CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57
HSO4- 4.110e-07 3.447e-07 -6.386 -6.463 -0.076 41.55
CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(346 K, 1 atm)
Anhydrite 0.00 -4.88 -4.88 CaSO4
Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O
H2(g) -28.95 -32.08 -3.13 H2
H2O(g) -0.46 -0.00 0.46 H2O
H2S(g) -95.05 -102.98 -7.93 H2S
O2(g) -11.78 -14.88 -3.09 O2
Sulfur -71.58 -67.67 3.92 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.89 -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 1.010e-02 1.046e-02
S 1.010e-02 1.046e-02
----------------------------Description of solution----------------------------
pH = 6.525 Charge balance
pe = 7.790 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 74°C) = 3428
Density (g/cm³) = 0.97676
Volume (L) = 1.06214
Activity of water = 1.000
Ionic strength = 2.802e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 74.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.754806e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.861e-07 6.558e-07 -6.105 -6.183 -0.079 -4.16
H+ 3.448e-07 2.985e-07 -6.462 -6.525 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47
Ca 1.010e-02
Ca+2 7.004e-03 3.596e-03 -2.155 -2.444 -0.289 -18.12
CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58
CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0)
CaOH+ 2.381e-09 1.999e-09 -8.623 -8.699 -0.076 (0)
H(0) 2.165e-32
H2 1.082e-32 1.089e-32 -31.966 -31.963 0.003 28.58
O(0) 2.662e-15
O2 1.331e-15 1.339e-15 -14.876 -14.873 0.003 32.95
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.991 -96.070 -0.079 21.05
H2S 0.000e+00 0.000e+00 -96.039 -96.037 0.003 37.28
S-2 0.000e+00 0.000e+00 -100.917 -101.211 -0.294 (0)
S(6) 1.010e-02
SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 16.21
CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58
HSO4- 4.242e-07 3.561e-07 -6.372 -6.448 -0.076 41.54
CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(347 K, 1 atm)
Anhydrite 0.00 -4.89 -4.89 CaSO4
Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O
H2(g) -28.83 -31.96 -3.13 H2
H2O(g) -0.44 -0.00 0.44 H2O
H2S(g) -94.66 -102.60 -7.93 H2S
O2(g) -11.78 -14.87 -3.10 O2
Sulfur -71.30 -67.41 3.90 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 -4.91 -4.91 1.000e+00 1.990e+00 9.898e-01
Gypsum -0.19 -4.91 -4.72 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.882e-03 1.024e-02
S 9.882e-03 1.024e-02
----------------------------Description of solution----------------------------
pH = 6.516 Charge balance
pe = 7.738 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 3411
Density (g/cm³) = 0.97614
Volume (L) = 1.06279
Activity of water = 1.000
Ionic strength = 2.748e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 75.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.754717e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 8.067e-07 6.737e-07 -6.093 -6.172 -0.078 -4.20
H+ 3.515e-07 3.046e-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 9.882e-03
Ca+2 6.869e-03 3.539e-03 -2.163 -2.451 -0.288 -18.15
CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59
CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0)
CaOH+ 2.295e-09 1.928e-09 -8.639 -8.715 -0.076 (0)
H(0) 2.851e-32
H2 1.426e-32 1.435e-32 -31.846 -31.843 0.003 28.58
O(0) 2.650e-15
O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.99
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.607 -95.686 -0.078 21.03
H2S 0.000e+00 0.000e+00 -95.650 -95.647 0.003 37.28
S-2 0.000e+00 0.000e+00 -100.521 -100.814 -0.293 (0)
S(6) 9.882e-03
SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 16.14
CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59
HSO4- 4.377e-07 3.678e-07 -6.359 -6.434 -0.076 41.53
CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 1 atm)
Anhydrite 0.00 -4.91 -4.91 CaSO4
Gypsum -0.19 -4.91 -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 -14.87 -3.10 O2
Sulfur -71.02 -67.14 3.88 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
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------------------------------
End of Run after 0.05 Seconds.
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