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iphreeqc/phreeqc3-examples/ex2.out
Scott Charlton d5345a7aee Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337' 
git-subtree-dir: phreeqc3-examples
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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 (mol/kgw) = 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 1.505e-02 1.451e-02
S 1.505e-02 1.451e-02
----------------------------Description of solution----------------------------
pH = 7.066 Charge balance
pe = 10.745 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 2259
Density (g/cm³) = 0.99908
Volume (L) = 0.96736
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070705e+02
Total O = 5.359328e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.431e-07 1.178e-07 -6.845 -6.929 -0.084 -3.90
H+ 9.975e-08 8.589e-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 1.505e-02
Ca+2 1.043e-02 5.167e-03 -1.982 -2.287 -0.305 -17.66
CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50
CaOH+ 1.200e-08 9.980e-09 -7.921 -8.001 -0.080 (0)
CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0)
H(0) 3.354e-39
H2 1.677e-39 1.693e-39 -38.776 -38.771 0.004 28.61
O(0) 2.879e-15
O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.112 -118.196 -0.084 20.77
H2S 0.000e+00 0.000e+00 -118.325 -118.320 0.004 37.16
S-2 0.000e+00 0.000e+00 -123.736 -124.048 -0.312 (0)
S(6) 1.505e-02
SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 15.16
CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50
HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 40.44
CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -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 1.509e-02 1.456e-02
S 1.509e-02 1.456e-02
----------------------------Description of solution----------------------------
pH = 7.052 Charge balance
pe = 10.676 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 26°C) = 2312
Density (g/cm³) = 0.99882
Volume (L) = 0.96762
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.180e-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 = 1.070707e+02
Total O = 5.359357e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.496e-07 1.231e-07 -6.825 -6.910 -0.085 -3.86
H+ 1.030e-07 8.863e-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 1.509e-02
Ca+2 1.045e-02 5.167e-03 -1.981 -2.287 -0.306 -17.65
CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54
CaOH+ 1.163e-08 9.671e-09 -7.934 -8.015 -0.080 (0)
CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0)
H(0) 4.857e-39
H2 2.429e-39 2.452e-39 -38.615 -38.610 0.004 28.60
O(0) 2.878e-15
O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.48
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.584 -117.669 -0.085 20.81
H2S 0.000e+00 0.000e+00 -117.797 -117.793 0.004 37.17
S-2 0.000e+00 0.000e+00 -123.192 -123.505 -0.313 (0)
S(6) 1.509e-02
SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 15.29
CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54
HSO4- 5.369e-08 4.462e-08 -7.270 -7.350 -0.080 40.50
CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -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 1.514e-02 1.460e-02
S 1.514e-02 1.460e-02
----------------------------Description of solution----------------------------
pH = 7.039 Charge balance
pe = 10.608 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 27°C) = 2364
Density (g/cm³) = 0.99855
Volume (L) = 0.96788
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.185e-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 = 20
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- 1.564e-07 1.287e-07 -6.806 -6.891 -0.085 -3.83
H+ 1.063e-07 9.144e-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 1.514e-02
Ca+2 1.046e-02 5.166e-03 -1.980 -2.287 -0.306 -17.64
CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57
CaOH+ 1.128e-08 9.371e-09 -7.948 -8.028 -0.080 (0)
CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0)
H(0) 7.005e-39
H2 3.503e-39 3.537e-39 -38.456 -38.451 0.004 28.60
O(0) 2.887e-15
O2 1.443e-15 1.457e-15 -14.841 -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 -117.275 -117.271 0.004 37.17
S-2 0.000e+00 0.000e+00 -122.655 -122.969 -0.313 (0)
S(6) 1.514e-02
SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 15.42
CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57
HSO4- 5.663e-08 4.705e-08 -7.247 -7.327 -0.080 40.57
CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (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 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.518e-02 1.464e-02
S 1.518e-02 1.464e-02
----------------------------Description of solution----------------------------
pH = 7.025 Charge balance
pe = 10.539 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 28°C) = 2417
Density (g/cm³) = 0.99828
Volume (L) = 0.96816
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.189e-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 = 21
Total H = 1.070710e+02
Total O = 5.359407e+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 9.432e-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 1.518e-02
Ca+2 1.047e-02 5.164e-03 -1.980 -2.287 -0.307 -17.63
CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61
CaOH+ 1.094e-08 9.082e-09 -7.961 -8.042 -0.081 (0)
CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0)
H(0) 1.013e-38
H2 5.063e-39 5.112e-39 -38.296 -38.291 0.004 28.60
O(0) 2.870e-15
O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.63
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.539 -116.624 -0.085 20.89
H2S 0.000e+00 0.000e+00 -116.750 -116.745 0.004 37.18
S-2 0.000e+00 0.000e+00 -122.114 -122.428 -0.314 (0)
S(6) 1.518e-02
SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 15.53
CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61
HSO4- 5.973e-08 4.961e-08 -7.224 -7.304 -0.081 40.63
CaHSO4+ 3.708e-09 3.080e-09 -8.431 -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 1.522e-02 1.468e-02
S 1.522e-02 1.468e-02
----------------------------Description of solution----------------------------
pH = 7.012 Charge balance
pe = 10.472 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 29°C) = 2469
Density (g/cm³) = 0.99799
Volume (L) = 0.96844
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.193e-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 = 17
Total H = 1.070712e+02
Total O = 5.359429e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.706e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76
H+ 1.131e-07 9.726e-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 1.522e-02
Ca+2 1.048e-02 5.161e-03 -1.980 -2.287 -0.308 -17.61
CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64
CaOH+ 1.060e-08 8.803e-09 -7.975 -8.055 -0.081 (0)
CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0)
H(0) 1.451e-38
H2 7.256e-39 7.326e-39 -38.139 -38.135 0.004 28.60
O(0) 2.887e-15
O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 30.70
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.028 -116.113 -0.085 20.93
H2S 0.000e+00 0.000e+00 -116.238 -116.233 0.004 37.18
S-2 0.000e+00 0.000e+00 -121.587 -121.901 -0.315 (0)
S(6) 1.522e-02
SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 15.64
CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64
HSO4- 6.298e-08 5.228e-08 -7.201 -7.282 -0.081 40.69
CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -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) -35.03 -38.14 -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 -86.06 -81.27 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 1.526e-02 1.471e-02
S 1.526e-02 1.471e-02
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = 10.405 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 30°C) = 2522
Density (g/cm³) = 0.99770
Volume (L) = 0.96873
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.196e-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 = 5.359450e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.781e-07 1.463e-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 1.526e-02
Ca+2 1.049e-02 5.158e-03 -1.979 -2.288 -0.308 -17.61
CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68
CaOH+ 1.028e-08 8.533e-09 -7.988 -8.069 -0.081 (0)
CaHSO4+ 4.117e-09 3.416e-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 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.77
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.514 -115.600 -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 -121.373 -0.315 (0)
S(6) 1.526e-02
SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 15.75
CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68
HSO4- 6.639e-08 5.509e-08 -7.178 -7.259 -0.081 40.74
CaHSO4+ 4.117e-09 3.416e-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) = 2574
Density (g/cm³) = 0.99739
Volume (L) = 0.96903
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = 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 = 5.359469e+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 5.153e-03 -1.979 -2.288 -0.309 -17.60
CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71
CaOH+ 9.972e-09 8.273e-09 -8.001 -8.082 -0.081 (0)
CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0)
H(0) 2.976e-38
H2 1.488e-38 1.503e-38 -37.827 -37.823 0.004 28.60
O(0) 2.890e-15
O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 30.84
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.007 -115.092 -0.085 21.00
H2S 0.000e+00 0.000e+00 -115.214 -115.210 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 5.052e-03 -1.979 -2.297 -0.318 15.85
CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71
HSO4- 6.997e-08 5.804e-08 -7.155 -7.236 -0.081 40.80
CaHSO4+ 4.335e-09 3.596e-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 = 10.271 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 32°C) = 2627
Density (g/cm³) = 0.99708
Volume (L) = 0.96934
Activity of water = 1.000
Ionic strength (mol/kgw) = 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 = 17
Total H = 1.070715e+02
Total O = 5.359486e+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 4.818e-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) 4.261e-38
H2 2.131e-38 2.151e-38 -37.672 -37.667 0.004 28.60
O(0) 2.873e-15
O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.91
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.495 -114.581 -0.086 21.04
H2S 0.000e+00 0.000e+00 -114.702 -114.697 0.004 37.19
S-2 0.000e+00 0.000e+00 -120.006 -120.323 -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 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74
HSO4- 7.372e-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 -121.55 -7.98 H2S
O2(g) -11.90 -14.84 -2.94 O2
Sulfur -84.93 -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 1.480e-02
S 1.534e-02 1.480e-02
----------------------------Description of solution----------------------------
pH = 6.960 Charge balance
pe = 10.206 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 33°C) = 2679
Density (g/cm³) = 0.99676
Volume (L) = 0.96966
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.201e-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) = -1.207e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.070716e+02
Total O = 5.359501e+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+ 1.276e-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 5.143e-03 -1.979 -2.289 -0.310 -17.58
CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77
CaOH+ 9.384e-09 7.779e-09 -8.028 -8.109 -0.081 (0)
CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0)
H(0) 6.053e-38
H2 3.026e-38 3.056e-38 -37.519 -37.515 0.004 28.60
O(0) 2.888e-15
O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 30.97
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.998 -114.083 -0.086 21.07
H2S 0.000e+00 0.000e+00 -114.202 -114.198 0.004 37.19
S-2 0.000e+00 0.000e+00 -119.493 -119.810 -0.317 (0)
S(6) 1.534e-02
SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 16.03
CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77
HSO4- 7.765e-08 6.436e-08 -7.110 -7.191 -0.081 40.90
CaHSO4+ 4.801e-09 3.980e-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) -113.07 -121.04 -7.97 H2S
O2(g) -11.89 -14.84 -2.95 O2
Sulfur -84.57 -79.87 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 1.537e-02 1.482e-02
S 1.537e-02 1.482e-02
----------------------------Description of solution----------------------------
pH = 6.947 Charge balance
pe = 10.140 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 34°C) = 2731
Density (g/cm³) = 0.99643
Volume (L) = 0.96999
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.201e-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 = 5.359514e+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 1.537e-02
Ca+2 1.050e-02 5.137e-03 -1.979 -2.289 -0.311 -17.58
CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80
CaOH+ 9.105e-09 7.545e-09 -8.041 -8.122 -0.082 (0)
CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0)
H(0) 8.610e-38
H2 4.305e-38 4.347e-38 -37.366 -37.362 0.004 28.60
O(0) 2.881e-15
O2 1.440e-15 1.454e-15 -14.842 -14.837 0.004 31.04
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.496 -113.582 -0.086 21.10
H2S 0.000e+00 0.000e+00 -113.699 -113.695 0.004 37.20
S-2 0.000e+00 0.000e+00 -118.976 -119.293 -0.318 (0)
S(6) 1.537e-02
SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 16.12
CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80
HSO4- 8.176e-08 6.775e-08 -7.087 -7.169 -0.082 40.95
CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -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 1.539e-02 1.484e-02
S 1.539e-02 1.484e-02
----------------------------Description of solution----------------------------
pH = 6.935 Charge balance
pe = 10.074 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 35°C) = 2784
Density (g/cm³) = 0.99609
Volume (L) = 0.97032
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = 35.00
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.070718e+02
Total O = 5.359525e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.192e-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 1.539e-02
Ca+2 1.050e-02 5.130e-03 -1.979 -2.290 -0.311 -17.57
CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83
CaOH+ 8.836e-09 7.319e-09 -8.054 -8.136 -0.082 (0)
CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0)
H(0) 1.222e-37
H2 6.109e-38 6.168e-38 -37.214 -37.210 0.004 28.60
O(0) 2.875e-15
O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.10
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.999 -113.085 -0.086 21.12
H2S 0.000e+00 0.000e+00 -113.200 -113.196 0.004 37.20
S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0)
S(6) 1.539e-02
SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 16.20
CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83
HSO4- 8.607e-08 7.130e-08 -7.065 -7.147 -0.082 40.99
CaHSO4+ 5.308e-09 4.397e-09 -8.275 -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 -83.83 -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 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.922 Charge balance
pe = 10.010 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 36°C) = 2836
Density (g/cm³) = 0.99574
Volume (L) = 0.97066
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = 36.00
Electrical balance (eq) = -1.211e-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- 2.282e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60
H+ 1.394e-07 1.196e-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 1.540e-02
Ca+2 1.050e-02 5.122e-03 -1.979 -2.291 -0.312 -17.57
CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86
CaOH+ 8.576e-09 7.102e-09 -8.067 -8.149 -0.082 (0)
CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0)
H(0) 1.728e-37
H2 8.642e-38 8.726e-38 -37.063 -37.059 0.004 28.60
O(0) 2.874e-15
O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.506 -112.592 -0.086 21.15
H2S 0.000e+00 0.000e+00 -112.706 -112.702 0.004 37.20
S-2 0.000e+00 0.000e+00 -117.954 -118.273 -0.319 (0)
S(6) 1.540e-02
SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 16.27
CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86
HSO4- 9.058e-08 7.501e-08 -7.043 -7.125 -0.082 41.04
CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -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 -119.51 -7.97 H2S
O2(g) -11.88 -14.84 -2.96 O2
Sulfur -83.47 -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 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.541e-02 1.487e-02
S 1.541e-02 1.487e-02
----------------------------Description of solution----------------------------
pH = 6.910 Charge balance
pe = -1.777 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 37°C) = 2888
Density (g/cm³) = 0.99538
Volume (L) = 0.97101
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = 37.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 54
Total H = 1.070719e+02
Total O = 5.359542e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.375e-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 1.541e-02
Ca+2 1.049e-02 5.114e-03 -1.979 -2.291 -0.312 -17.57
CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88
CaOH+ 8.325e-09 6.892e-09 -8.080 -8.162 -0.082 (0)
CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0)
H(0) 6.796e-14
H2 3.398e-14 3.431e-14 -13.469 -13.465 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.733 -61.728 0.004 31.22
S(-2) 9.472e-19
HS- 5.796e-19 4.752e-19 -18.237 -18.323 -0.086 21.17
H2S 3.676e-19 3.711e-19 -18.435 -18.430 0.004 37.20
S-2 2.142e-24 1.028e-24 -23.669 -23.988 -0.319 (0)
S(6) 1.541e-02
SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 16.34
CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88
HSO4- 9.530e-08 7.889e-08 -7.021 -7.103 -0.082 41.08
CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -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) -10.34 -13.46 -3.12 H2
H2O(g) -1.21 -0.00 1.21 H2O
H2S(g) -17.27 -25.23 -7.97 H2S
O2(g) -58.76 -61.73 -2.97 O2
Sulfur -12.78 -8.17 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 1.543e-02 1.488e-02
S 1.543e-02 1.488e-02
----------------------------Description of solution----------------------------
pH = 6.898 Charge balance
pe = 9.881 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 38°C) = 2939
Density (g/cm³) = 0.99502
Volume (L) = 0.97137
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = 38.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070719e+02
Total O = 5.359548e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.471e-07 2.025e-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 1.543e-02
Ca+2 1.049e-02 5.105e-03 -1.979 -2.292 -0.313 -17.57
CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91
CaOH+ 8.083e-09 6.689e-09 -8.092 -8.175 -0.082 (0)
CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0)
H(0) 3.435e-37
H2 1.718e-37 1.734e-37 -36.765 -36.761 0.004 28.59
O(0) 2.873e-15
O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.28
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.531 -111.617 -0.086 21.19
H2S 0.000e+00 0.000e+00 -111.727 -111.722 0.004 37.21
S-2 0.000e+00 0.000e+00 -116.947 -117.267 -0.320 (0)
S(6) 1.543e-02
SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 16.41
CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91
HSO4- 1.002e-07 8.295e-08 -6.999 -7.081 -0.082 41.12
CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -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) -33.64 -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) -11.86 -14.84 -2.97 O2
Sulfur -82.76 -78.17 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 -0.15 -4.59 -4.44 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 1.543e-02 1.488e-02
S 1.543e-02 1.488e-02
----------------------------Description of solution----------------------------
pH = 6.886 Charge balance
pe = 9.848 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 39°C) = 2991
Density (g/cm³) = 0.99465
Volume (L) = 0.97173
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = 39.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070720e+02
Total O = 5.359552e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.570e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56
H+ 1.517e-07 1.301e-07 -6.819 -6.886 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15
Ca 1.543e-02
Ca+2 1.048e-02 5.095e-03 -1.980 -2.293 -0.313 -17.57
CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94
CaOH+ 7.850e-09 6.494e-09 -8.105 -8.187 -0.082 (0)
CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0)
H(0) 4.196e-37
H2 2.098e-37 2.118e-37 -36.678 -36.674 0.004 28.59
O(0) 3.801e-15
O2 1.901e-15 1.919e-15 -14.721 -14.717 0.004 31.34
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.291 -111.378 -0.087 21.21
H2S 0.000e+00 0.000e+00 -111.485 -111.481 0.004 37.21
S-2 0.000e+00 0.000e+00 -116.693 -117.013 -0.320 (0)
S(6) 1.543e-02
SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 16.47
CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94
HSO4- 1.054e-07 8.720e-08 -6.977 -7.060 -0.082 41.15
CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(312 K, 1 atm)
Anhydrite -0.15 -4.59 -4.44 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.55 -36.67 -3.13 H2
H2O(g) -1.16 -0.00 1.16 H2O
H2S(g) -110.30 -118.26 -7.96 H2S
O2(g) -11.74 -14.72 -2.98 O2
Sulfur -82.58 -78.01 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 -0.14 -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 1.544e-02 1.489e-02
S 1.544e-02 1.489e-02
----------------------------Description of solution----------------------------
pH = 6.874 Charge balance
pe = 9.755 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 40°C) = 3042
Density (g/cm³) = 0.99427
Volume (L) = 0.97210
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.187e-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 = 17
Total H = 1.070720e+02
Total O = 5.359555e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.671e-07 2.188e-07 -6.573 -6.660 -0.087 -3.55
H+ 1.559e-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 1.544e-02
Ca+2 1.047e-02 5.085e-03 -1.980 -2.294 -0.314 -17.57
CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96
CaOH+ 7.624e-09 6.306e-09 -8.118 -8.200 -0.082 (0)
CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0)
H(0) 6.740e-37
H2 3.370e-37 3.403e-37 -36.472 -36.468 0.004 28.59
O(0) 2.896e-15
O2 1.448e-15 1.462e-15 -14.839 -14.835 0.004 31.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.576 -110.662 -0.087 21.23
H2S 0.000e+00 0.000e+00 -110.767 -110.763 0.004 37.21
S-2 0.000e+00 0.000e+00 -115.961 -116.282 -0.320 (0)
S(6) 1.544e-02
SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 16.53
CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96
HSO4- 1.108e-07 9.163e-08 -6.956 -7.038 -0.082 41.19
CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(313 K, 1 atm)
Anhydrite -0.14 -4.60 -4.45 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.34 -36.47 -3.13 H2
H2O(g) -1.14 -0.00 1.14 H2O
H2S(g) -109.57 -117.54 -7.96 H2S
O2(g) -11.85 -14.84 -2.98 O2
Sulfur -82.06 -77.51 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 -0.13 -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 1.544e-02 1.489e-02
S 1.544e-02 1.489e-02
----------------------------Description of solution----------------------------
pH = 6.862 Charge balance
pe = 9.691 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 41°C) = 3093
Density (g/cm³) = 0.99388
Volume (L) = 0.97248
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.182e-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 = 1.070720e+02
Total O = 5.359556e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.776e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55
H+ 1.603e-07 1.374e-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 1.544e-02
Ca+2 1.046e-02 5.074e-03 -1.981 -2.295 -0.314 -17.57
CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99
CaOH+ 7.407e-09 6.124e-09 -8.130 -8.213 -0.083 (0)
CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0)
H(0) 9.462e-37
H2 4.731e-37 4.777e-37 -36.325 -36.321 0.004 28.59
O(0) 2.876e-15
O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.46
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.093 -110.180 -0.087 21.25
H2S 0.000e+00 0.000e+00 -110.283 -110.279 0.004 37.22
S-2 0.000e+00 0.000e+00 -115.464 -115.785 -0.321 (0)
S(6) 1.544e-02
SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 16.58
CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99
HSO4- 1.164e-07 9.626e-08 -6.934 -7.017 -0.083 41.22
CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(314 K, 1 atm)
Anhydrite -0.13 -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 -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.544e-02 1.489e-02
S 1.544e-02 1.489e-02
----------------------------Description of solution----------------------------
pH = 6.850 Charge balance
pe = 9.628 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 42°C) = 3144
Density (g/cm³) = 0.99348
Volume (L) = 0.97287
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.177e-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) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070720e+02
Total O = 5.359555e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.884e-07 2.361e-07 -6.540 -6.627 -0.087 -3.54
H+ 1.646e-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 1.544e-02
Ca+2 1.044e-02 5.063e-03 -1.981 -2.296 -0.314 -17.57
CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01
CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0)
CaOH+ 7.197e-09 5.949e-09 -8.143 -8.226 -0.083 (0)
H(0) 1.320e-36
H2 6.602e-37 6.665e-37 -36.180 -36.176 0.004 28.59
O(0) 2.879e-15
O2 1.439e-15 1.453e-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 21.27
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 -115.297 -0.321 (0)
S(6) 1.544e-02
SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 16.63
CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01
HSO4- 1.223e-07 1.011e-07 -6.913 -6.995 -0.083 41.26
CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(315 K, 1 atm)
Anhydrite -0.12 -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 -0.11 -4.60 -4.49 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.543e-02 1.488e-02
S 1.543e-02 1.488e-02
----------------------------Description of solution----------------------------
pH = 6.839 Charge balance
pe = 9.566 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 43°C) = 3194
Density (g/cm³) = 0.99308
Volume (L) = 0.97326
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.171e-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) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070720e+02
Total O = 5.359552e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.996e-07 2.452e-07 -6.523 -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 1.543e-02
Ca+2 1.043e-02 5.051e-03 -1.982 -2.297 -0.315 -17.57
CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04
CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0)
CaOH+ 6.994e-09 5.780e-09 -8.155 -8.238 -0.083 (0)
H(0) 1.839e-36
H2 9.196e-37 9.285e-37 -36.036 -36.032 0.004 28.59
O(0) 2.879e-15
O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.57
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.151 -109.238 -0.087 21.28
H2S 0.000e+00 0.000e+00 -109.336 -109.332 0.004 37.22
S-2 0.000e+00 0.000e+00 -114.491 -114.813 -0.322 (0)
S(6) 1.543e-02
SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 16.67
CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04
HSO4- 1.284e-07 1.061e-07 -6.891 -6.974 -0.083 41.29
CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(316 K, 1 atm)
Anhydrite -0.11 -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 -0.10 -4.60 -4.50 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 1.542e-02 1.488e-02
S 1.542e-02 1.488e-02
----------------------------Description of solution----------------------------
pH = 6.827 Charge balance
pe = 9.503 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 44°C) = 3245
Density (g/cm³) = 0.99267
Volume (L) = 0.97366
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.165e-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 = 1.070719e+02
Total O = 5.359548e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.111e-07 2.545e-07 -6.507 -6.594 -0.087 -3.53
H+ 1.736e-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 1.542e-02
Ca+2 1.041e-02 5.038e-03 -1.982 -2.298 -0.315 -17.57
CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06
CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0)
CaOH+ 6.799e-09 5.617e-09 -8.168 -8.250 -0.083 (0)
H(0) 2.558e-36
H2 1.279e-36 1.292e-36 -35.893 -35.889 0.004 28.59
O(0) 2.875e-15
O2 1.438e-15 1.451e-15 -14.842 -14.838 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 -108.866 -108.862 0.004 37.22
S-2 0.000e+00 0.000e+00 -114.007 -114.330 -0.322 (0)
S(6) 1.542e-02
SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 16.71
CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06
HSO4- 1.348e-07 1.114e-07 -6.870 -6.953 -0.083 41.32
CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(317 K, 1 atm)
Anhydrite -0.10 -4.60 -4.50 CaSO4
Gypsum 0.00 -4.60 -4.60 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 -0.09 -4.61 -4.51 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.541e-02 1.487e-02
S 1.541e-02 1.487e-02
----------------------------Description of solution----------------------------
pH = 6.816 Charge balance
pe = 9.442 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 45°C) = 3294
Density (g/cm³) = 0.99225
Volume (L) = 0.97407
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.158e-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 = 20
Total H = 1.070719e+02
Total O = 5.359542e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.229e-07 2.641e-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 1.541e-02
Ca+2 1.040e-02 5.025e-03 -1.983 -2.299 -0.316 -17.58
CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08
CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0)
CaOH+ 6.610e-09 5.460e-09 -8.180 -8.263 -0.083 (0)
H(0) 3.550e-36
H2 1.775e-36 1.792e-36 -35.751 -35.747 0.004 28.59
O(0) 2.874e-15
O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.67
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.219 -108.306 -0.087 21.30
H2S 0.000e+00 0.000e+00 -108.399 -108.395 0.004 37.23
S-2 0.000e+00 0.000e+00 -113.528 -113.850 -0.323 (0)
S(6) 1.541e-02
SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 16.75
CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08
HSO4- 1.415e-07 1.169e-07 -6.849 -6.932 -0.083 41.35
CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(318 K, 1 atm)
Anhydrite -0.09 -4.61 -4.51 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.61 -35.75 -3.13 H2
H2O(g) -1.03 -0.00 1.03 H2O
H2S(g) -107.17 -115.12 -7.95 H2S
O2(g) -11.83 -14.84 -3.01 O2
Sulfur -80.32 -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 -0.08 -4.61 -4.53 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.540e-02 1.485e-02
S 1.540e-02 1.485e-02
----------------------------Description of solution----------------------------
pH = 6.805 Charge balance
pe = 9.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 46°C) = 3344
Density (g/cm³) = 0.99183
Volume (L) = 0.97449
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.151e-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 = 21
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- 3.350e-07 2.740e-07 -6.475 -6.562 -0.087 -3.53
H+ 1.828e-07 1.566e-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 1.540e-02
Ca+2 1.038e-02 5.011e-03 -1.984 -2.300 -0.316 -17.58
CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11
CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0)
CaOH+ 6.428e-09 5.308e-09 -8.192 -8.275 -0.083 (0)
H(0) 4.913e-36
H2 2.456e-36 2.480e-36 -35.610 -35.606 0.004 28.59
O(0) 2.877e-15
O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.72
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.759 -107.846 -0.087 21.31
H2S 0.000e+00 0.000e+00 -107.937 -107.933 0.004 37.23
S-2 0.000e+00 0.000e+00 -113.053 -113.376 -0.323 (0)
S(6) 1.540e-02
SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 16.78
CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11
HSO4- 1.485e-07 1.226e-07 -6.828 -6.912 -0.083 41.37
CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(319 K, 1 atm)
Anhydrite -0.08 -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) -11.82 -14.84 -3.01 O2
Sulfur -79.99 -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 -0.07 -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 1.539e-02 1.484e-02
S 1.539e-02 1.484e-02
----------------------------Description of solution----------------------------
pH = 6.794 Charge balance
pe = 9.319 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 47°C) = 3393
Density (g/cm³) = 0.99140
Volume (L) = 0.97491
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.142e-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) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070718e+02
Total O = 5.359526e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.476e-07 2.842e-07 -6.459 -6.546 -0.087 -3.53
H+ 1.875e-07 1.606e-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 1.539e-02
Ca+2 1.036e-02 4.997e-03 -1.985 -2.301 -0.316 -17.59
CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13
CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0)
CaOH+ 6.252e-09 5.162e-09 -8.204 -8.287 -0.083 (0)
H(0) 6.789e-36
H2 3.395e-36 3.427e-36 -35.469 -35.465 0.004 28.59
O(0) 2.875e-15
O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.77
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.301 -107.388 -0.087 21.32
H2S 0.000e+00 0.000e+00 -107.476 -107.472 0.004 37.23
S-2 0.000e+00 0.000e+00 -112.579 -112.903 -0.323 (0)
S(6) 1.539e-02
SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 16.81
CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13
HSO4- 1.557e-07 1.286e-07 -6.808 -6.891 -0.083 41.40
CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(320 K, 1 atm)
Anhydrite -0.07 -4.61 -4.54 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.33 -35.47 -3.13 H2
H2O(g) -0.98 -0.00 0.98 H2O
H2S(g) -106.23 -114.18 -7.95 H2S
O2(g) -11.82 -14.84 -3.02 O2
Sulfur -79.65 -75.25 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 -0.06 -4.61 -4.55 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 = 6.783 Charge balance
pe = 9.257 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 48°C) = 3442
Density (g/cm³) = 0.99096
Volume (L) = 0.97534
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.134e-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) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070717e+02
Total O = 5.359515e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.605e-07 2.947e-07 -6.443 -6.531 -0.088 -3.54
H+ 1.922e-07 1.646e-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 1.537e-02
Ca+2 1.033e-02 4.983e-03 -1.986 -2.303 -0.317 -17.60
CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15
CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0)
CaOH+ 6.083e-09 5.020e-09 -8.216 -8.299 -0.083 (0)
H(0) 9.405e-36
H2 4.702e-36 4.747e-36 -35.328 -35.324 0.004 28.59
O(0) 2.849e-15
O2 1.424e-15 1.438e-15 -14.846 -14.842 0.004 31.83
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.838 -106.926 -0.088 21.33
H2S 0.000e+00 0.000e+00 -107.010 -107.006 0.004 37.23
S-2 0.000e+00 0.000e+00 -112.101 -112.425 -0.324 (0)
S(6) 1.537e-02
SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 16.84
CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15
HSO4- 1.633e-07 1.348e-07 -6.787 -6.870 -0.083 41.42
CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(321 K, 1 atm)
Anhydrite -0.06 -4.61 -4.55 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.19 -35.32 -3.14 H2
H2O(g) -0.96 -0.00 0.96 H2O
H2S(g) -105.76 -113.71 -7.95 H2S
O2(g) -11.82 -14.84 -3.02 O2
Sulfur -79.31 -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 -0.05 -4.62 -4.56 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.535e-02 1.480e-02
S 1.535e-02 1.480e-02
----------------------------Description of solution----------------------------
pH = 6.773 Charge balance
pe = 9.197 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 49°C) = 3490
Density (g/cm³) = 0.99051
Volume (L) = 0.97578
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.125e-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 = 18
Total H = 1.070716e+02
Total O = 5.359503e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.737e-07 3.054e-07 -6.427 -6.515 -0.088 -3.54
H+ 1.970e-07 1.687e-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 1.535e-02
Ca+2 1.031e-02 4.967e-03 -1.987 -2.304 -0.317 -17.60
CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17
CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0)
CaOH+ 5.919e-09 4.884e-09 -8.228 -8.311 -0.083 (0)
H(0) 1.294e-35
H2 6.471e-36 6.533e-36 -35.189 -35.185 0.004 28.59
O(0) 2.849e-15
O2 1.424e-15 1.438e-15 -14.846 -14.842 0.004 31.88
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.386 -106.474 -0.088 21.33
H2S 0.000e+00 0.000e+00 -106.556 -106.552 0.004 37.23
S-2 0.000e+00 0.000e+00 -111.634 -111.958 -0.324 (0)
S(6) 1.535e-02
SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 16.86
CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17
HSO4- 1.711e-07 1.412e-07 -6.767 -6.850 -0.083 41.44
CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(322 K, 1 atm)
Anhydrite -0.05 -4.62 -4.56 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -32.05 -35.18 -3.14 H2
H2O(g) -0.94 -0.00 0.94 H2O
H2S(g) -105.30 -113.25 -7.95 H2S
O2(g) -11.82 -14.84 -3.03 O2
Sulfur -78.98 -74.61 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 -0.04 -4.62 -4.58 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.532e-02 1.478e-02
S 1.532e-02 1.478e-02
----------------------------Description of solution----------------------------
pH = 6.762 Charge balance
pe = -1.655 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 3538
Density (g/cm³) = 0.99006
Volume (L) = 0.97622
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.115e-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) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 48
Total H = 1.070716e+02
Total O = 5.359489e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.874e-07 3.165e-07 -6.412 -6.500 -0.088 -3.55
H+ 2.019e-07 1.728e-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 1.532e-02
Ca+2 1.029e-02 4.952e-03 -1.988 -2.305 -0.318 -17.61
CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19
CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0)
CaOH+ 5.761e-09 4.752e-09 -8.240 -8.323 -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 -58.011 -58.007 0.004 31.92
S(-2) 4.155e-20
HS- 2.472e-20 2.020e-20 -19.607 -19.695 -0.088 21.34
H2S 1.683e-20 1.699e-20 -19.774 -19.770 0.004 37.24
S-2 1.446e-25 6.851e-26 -24.840 -25.164 -0.324 (0)
S(6) 1.532e-02
SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 16.88
CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19
HSO4- 1.793e-07 1.479e-07 -6.746 -6.830 -0.084 41.46
CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 1 atm)
Anhydrite -0.04 -4.62 -4.58 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -10.33 -13.46 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -18.51 -26.46 -7.95 H2S
O2(g) -54.98 -58.01 -3.03 O2
Sulfur -13.90 -9.55 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 -0.03 -4.62 -4.59 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.530e-02 1.475e-02
S 1.530e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.752 Charge balance
pe = 9.078 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 51°C) = 3586
Density (g/cm³) = 0.98960
Volume (L) = 0.97667
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.105e-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 = 17
Total H = 1.070714e+02
Total O = 5.359474e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.014e-07 3.280e-07 -6.396 -6.484 -0.088 -3.56
H+ 2.068e-07 1.770e-07 -6.684 -6.752 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24
Ca 1.530e-02
Ca+2 1.026e-02 4.936e-03 -1.989 -2.307 -0.318 -17.62
CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21
CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0)
CaOH+ 5.608e-09 4.625e-09 -8.251 -8.335 -0.084 (0)
H(0) 2.423e-35
H2 1.212e-35 1.223e-35 -34.917 -34.912 0.004 28.59
O(0) 2.880e-15
O2 1.440e-15 1.454e-15 -14.842 -14.838 0.004 31.97
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.501 -105.588 -0.088 21.34
H2S 0.000e+00 0.000e+00 -105.665 -105.661 0.004 37.24
S-2 0.000e+00 0.000e+00 -110.718 -111.043 -0.325 (0)
S(6) 1.530e-02
SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 16.89
CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21
HSO4- 1.879e-07 1.549e-07 -6.726 -6.810 -0.084 41.48
CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(324 K, 1 atm)
Anhydrite -0.03 -4.62 -4.59 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -31.78 -34.91 -3.14 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -104.39 -112.34 -7.95 H2S
O2(g) -11.80 -14.84 -3.03 O2
Sulfur -78.32 -74.00 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 -0.02 -4.62 -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 1.527e-02 1.473e-02
S 1.527e-02 1.473e-02
----------------------------Description of solution----------------------------
pH = 6.742 Charge balance
pe = 9.047 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 52°C) = 3633
Density (g/cm³) = 0.98913
Volume (L) = 0.97712
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.094e-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) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070713e+02
Total O = 5.359458e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.159e-07 3.397e-07 -6.381 -6.469 -0.088 -3.57
H+ 2.117e-07 1.812e-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 1.527e-02
Ca+2 1.023e-02 4.919e-03 -1.990 -2.308 -0.318 -17.63
CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23
CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0)
CaOH+ 5.460e-09 4.503e-09 -8.263 -8.347 -0.084 (0)
H(0) 2.901e-35
H2 1.451e-35 1.464e-35 -34.838 -34.834 0.004 28.59
O(0) 3.761e-15
O2 1.880e-15 1.898e-15 -14.726 -14.722 0.004 32.02
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.289 -105.377 -0.088 21.34
H2S 0.000e+00 0.000e+00 -105.450 -105.446 0.004 37.24
S-2 0.000e+00 0.000e+00 -110.492 -110.817 -0.325 (0)
S(6) 1.527e-02
SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 16.90
CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23
HSO4- 1.967e-07 1.622e-07 -6.706 -6.790 -0.084 41.50
CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(325 K, 1 atm)
Anhydrite -0.02 -4.62 -4.60 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.70 -34.83 -3.14 H2
H2O(g) -0.87 -0.00 0.87 H2O
H2S(g) -104.17 -112.12 -7.94 H2S
O2(g) -11.68 -14.72 -3.04 O2
Sulfur -78.17 -73.87 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 -0.01 -4.63 -4.61 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.524e-02 1.470e-02
S 1.524e-02 1.470e-02
----------------------------Description of solution----------------------------
pH = 6.732 Charge balance
pe = 8.957 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 53°C) = 3679
Density (g/cm³) = 0.98866
Volume (L) = 0.97759
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.083e-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) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070712e+02
Total O = 5.359440e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.308e-07 3.518e-07 -6.366 -6.454 -0.088 -3.58
H+ 2.167e-07 1.855e-07 -6.664 -6.732 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26
Ca 1.524e-02
Ca+2 1.021e-02 4.902e-03 -1.991 -2.310 -0.319 -17.64
CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25
CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0)
CaOH+ 5.318e-09 4.384e-09 -8.274 -8.358 -0.084 (0)
H(0) 4.556e-35
H2 2.278e-35 2.300e-35 -34.642 -34.638 0.004 28.59
O(0) 2.843e-15
O2 1.422e-15 1.435e-15 -14.847 -14.843 0.004 32.07
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -104.606 -104.694 -0.088 21.34
H2S 0.000e+00 0.000e+00 -104.764 -104.760 0.004 37.24
S-2 0.000e+00 0.000e+00 -109.794 -110.119 -0.325 (0)
S(6) 1.524e-02
SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 16.91
CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25
HSO4- 2.059e-07 1.698e-07 -6.686 -6.770 -0.084 41.52
CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(326 K, 1 atm)
Anhydrite -0.01 -4.63 -4.61 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.50 -34.64 -3.14 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -103.48 -111.43 -7.94 H2S
O2(g) -11.80 -14.84 -3.04 O2
Sulfur -77.67 -73.38 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 -0.00 -4.63 -4.63 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.520e-02 1.466e-02
S 1.520e-02 1.466e-02
----------------------------Description of solution----------------------------
pH = 6.722 Charge balance
pe = -1.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 54°C) = 3726
Density (g/cm³) = 0.98818
Volume (L) = 0.97806
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.071e-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) = -1.012e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
Total H = 1.070711e+02
Total O = 5.359420e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.461e-07 3.642e-07 -6.351 -6.439 -0.088 -3.59
H+ 2.218e-07 1.898e-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 1.520e-02
Ca+2 1.018e-02 4.884e-03 -1.992 -2.311 -0.319 -17.65
CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27
CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0)
CaOH+ 5.180e-09 4.270e-09 -8.286 -8.370 -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 -56.926 -56.922 0.004 32.11
S(-2) 1.656e-20
HS- 9.745e-21 7.957e-21 -20.011 -20.099 -0.088 21.34
H2S 6.817e-21 6.881e-21 -20.166 -20.162 0.004 37.24
S-2 6.551e-26 3.096e-26 -25.184 -25.509 -0.326 (0)
S(6) 1.520e-02
SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 16.92
CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27
HSO4- 2.155e-07 1.777e-07 -6.666 -6.750 -0.084 41.53
CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(327 K, 1 atm)
Anhydrite -0.00 -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 -0.01 -4.64 -4.63 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) = 3738
Density (g/cm³) = 0.98767
Volume (L) = 1.05111
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 8.743e-35
H2 4.372e-35 4.412e-35 -34.359 -34.355 0.004 28.58
O(0) 2.654e-15
O2 1.327e-15 1.339e-15 -14.877 -14.873 0.004 32.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.677 -103.764 -0.088 21.34
H2S 0.000e+00 0.000e+00 -103.828 -103.824 0.004 37.25
S-2 0.000e+00 0.000e+00 -108.836 -109.160 -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 -0.01 -4.64 -4.63 CaSO4:2H2O
H2(g) -31.22 -34.36 -3.14 H2
H2O(g) -0.81 -0.00 0.81 H2O
H2S(g) -102.53 -110.48 -7.94 H2S
O2(g) -11.82 -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 -0.02 -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) = 3729
Density (g/cm³) = 0.98714
Volume (L) = 1.05163
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 1.190e-34
H2 5.949e-35 6.003e-35 -34.226 -34.222 0.004 28.58
O(0) 2.644e-15
O2 1.322e-15 1.334e-15 -14.879 -14.875 0.004 32.20
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.245 -103.333 -0.087 21.34
H2S 0.000e+00 0.000e+00 -103.391 -103.387 0.004 37.25
S-2 0.000e+00 0.000e+00 -108.392 -108.715 -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 -0.02 -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 -0.03 -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) = 3719
Density (g/cm³) = 0.98661
Volume (L) = 1.05216
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 1.607e-34
H2 8.034e-35 8.106e-35 -34.095 -34.091 0.004 28.58
O(0) 2.663e-15
O2 1.332e-15 1.343e-15 -14.876 -14.872 0.004 32.25
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.827 -102.913 -0.087 21.33
H2S 0.000e+00 0.000e+00 -102.968 -102.964 0.004 37.25
S-2 0.000e+00 0.000e+00 -107.961 -108.282 -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 -0.03 -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 -0.04 -4.68 -4.64 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 = 8.691 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 58°C) = 3709
Density (g/cm³) = 0.98607
Volume (L) = 1.05269
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 1.896e-34
H2 9.479e-35 9.562e-35 -34.023 -34.019 0.004 28.58
O(0) 3.503e-15
O2 1.751e-15 1.767e-15 -14.757 -14.753 0.004 32.29
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.642 -102.728 -0.086 21.32
H2S 0.000e+00 0.000e+00 -102.778 -102.774 0.004 37.25
S-2 0.000e+00 0.000e+00 -107.764 -108.084 -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 -0.04 -4.68 -4.64 CaSO4:2H2O
H2(g) -30.88 -34.02 -3.14 H2
H2O(g) -0.75 -0.00 0.75 H2O
H2S(g) -101.47 -109.41 -7.94 H2S
O2(g) -11.69 -14.75 -3.06 O2
Sulfur -76.22 -72.03 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 = 8.635 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 59°C) = 3697
Density (g/cm³) = 0.98553
Volume (L) = 1.05323
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 2.558e-34
H2 1.279e-34 1.290e-34 -33.893 -33.889 0.004 28.58
O(0) 3.508e-15
O2 1.754e-15 1.769e-15 -14.756 -14.752 0.004 32.34
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.224 -102.310 -0.086 21.31
H2S 0.000e+00 0.000e+00 -102.355 -102.351 0.004 37.25
S-2 0.000e+00 0.000e+00 -107.333 -107.651 -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) -30.75 -33.89 -3.14 H2
H2O(g) -0.73 -0.00 0.73 H2O
H2S(g) -101.04 -108.98 -7.94 H2S
O2(g) -11.69 -14.75 -3.06 O2
Sulfur -75.91 -71.74 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 = 8.548 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 60°C) = 3685
Density (g/cm³) = 0.98498
Volume (L) = 1.05378
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = -1.217e-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) 3.973e-34
H2 1.986e-34 2.003e-34 -33.702 -33.698 0.004 28.58
O(0) 2.644e-15
O2 1.322e-15 1.333e-15 -14.879 -14.875 0.004 32.38
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.561 -101.646 -0.085 21.30
H2S 0.000e+00 0.000e+00 -101.687 -101.683 0.004 37.26
S-2 0.000e+00 0.000e+00 -106.658 -106.974 -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) -30.56 -33.70 -3.14 H2
H2O(g) -0.71 -0.00 0.71 H2O
H2S(g) -100.37 -108.30 -7.94 H2S
O2(g) -11.81 -14.88 -3.06 O2
Sulfur -75.42 -71.27 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 = 8.493 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 61°C) = 3673
Density (g/cm³) = 0.98442
Volume (L) = 1.05433
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 5.318e-34
H2 2.659e-34 2.681e-34 -33.575 -33.572 0.004 28.58
O(0) 2.672e-15
O2 1.336e-15 1.347e-15 -14.874 -14.871 0.004 32.42
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.156 -101.240 -0.085 21.29
H2S 0.000e+00 0.000e+00 -101.276 -101.273 0.004 37.26
S-2 0.000e+00 0.000e+00 -106.240 -106.555 -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) -99.95 -107.89 -7.94 H2S
O2(g) -11.80 -14.87 -3.07 O2
Sulfur -75.12 -70.99 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) = 3659
Density (g/cm³) = 0.98386
Volume (L) = 1.05489
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 7.164e-34
H2 3.582e-34 3.611e-34 -33.446 -33.442 0.004 28.58
O(0) 2.657e-15
O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 32.47
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.739 -100.823 -0.084 21.28
H2S 0.000e+00 0.000e+00 -100.854 -100.851 0.004 37.26
S-2 0.000e+00 0.000e+00 -105.811 -106.124 -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) -99.53 -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 -4.66 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) = 3645
Density (g/cm³) = 0.98330
Volume (L) = 1.05546
Activity of water = 1.000
Ionic strength (mol/kgw) = 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 = 14
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) 9.565e-34
H2 4.782e-34 4.821e-34 -33.320 -33.317 0.003 28.58
O(0) 2.681e-15
O2 1.340e-15 1.351e-15 -14.873 -14.869 0.003 32.51
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.337 -100.421 -0.084 21.27
H2S 0.000e+00 0.000e+00 -100.447 -100.443 0.003 37.26
S-2 0.000e+00 0.000e+00 -105.397 -105.709 -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 -4.66 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) = 3630
Density (g/cm³) = 0.98273
Volume (L) = 1.05603
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 1.281e-33
H2 6.407e-34 6.457e-34 -33.193 -33.190 0.003 28.58
O(0) 2.677e-15
O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.55
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.929 -100.012 -0.083 21.25
H2S 0.000e+00 0.000e+00 -100.034 -100.030 0.003 37.26
S-2 0.000e+00 0.000e+00 -104.977 -105.287 -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 -106.63 -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) = 3615
Density (g/cm³) = 0.98215
Volume (L) = 1.05661
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = -1.215e-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) 1.711e-33
H2 8.557e-34 8.623e-34 -33.068 -33.064 0.003 28.58
O(0) 2.679e-15
O2 1.340e-15 1.350e-15 -14.873 -14.870 0.003 32.59
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.525 -99.608 -0.083 21.24
H2S 0.000e+00 0.000e+00 -99.625 -99.621 0.003 37.26
S-2 0.000e+00 0.000e+00 -104.561 -104.869 -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 -4.67 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 = 8.218 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 66°C) = 3599
Density (g/cm³) = 0.98157
Volume (L) = 1.05720
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 2.288e-33
H2 1.144e-33 1.152e-33 -32.942 -32.938 0.003 28.58
O(0) 2.669e-15
O2 1.335e-15 1.345e-15 -14.875 -14.871 0.003 32.63
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.120 -99.203 -0.082 21.22
H2S 0.000e+00 0.000e+00 -99.214 -99.211 0.003 37.27
S-2 0.000e+00 0.000e+00 -104.143 -104.450 -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 -4.67 CaSO4:2H2O
H2(g) -29.80 -32.94 -3.14 H2
H2O(g) -0.59 -0.00 0.59 H2O
H2S(g) -97.87 -105.80 -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) = 3583
Density (g/cm³) = 0.98099
Volume (L) = 1.05779
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = -1.214e-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) 3.038e-33
H2 1.519e-33 1.530e-33 -32.818 -32.815 0.003 28.58
O(0) 2.684e-15
O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.67
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.726 -98.808 -0.082 21.21
H2S 0.000e+00 0.000e+00 -98.814 -98.811 0.003 37.27
S-2 0.000e+00 0.000e+00 -103.737 -104.042 -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) -97.46 -105.40 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.33 -69.30 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 -4.68 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) = 3566
Density (g/cm³) = 0.98040
Volume (L) = 1.05840
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 4.045e-33
H2 2.022e-33 2.037e-33 -32.694 -32.691 0.003 28.58
O(0) 2.677e-15
O2 1.338e-15 1.348e-15 -14.873 -14.870 0.003 32.71
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.327 -98.408 -0.082 21.19
H2S 0.000e+00 0.000e+00 -98.409 -98.406 0.003 37.27
S-2 0.000e+00 0.000e+00 -103.325 -103.629 -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 -4.68 CaSO4:2H2O
H2(g) -29.55 -32.69 -3.14 H2
H2O(g) -0.55 -0.00 0.55 H2O
H2S(g) -97.05 -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 = 8.057 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 69°C) = 3548
Density (g/cm³) = 0.97980
Volume (L) = 1.05900
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 5.360e-33
H2 2.680e-33 2.699e-33 -32.572 -32.569 0.003 28.58
O(0) 2.685e-15
O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.75
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.935 -98.016 -0.081 21.17
H2S 0.000e+00 0.000e+00 -98.012 -98.009 0.003 37.27
S-2 0.000e+00 0.000e+00 -102.922 -103.224 -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 -104.59 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -72.74 -68.76 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) = 3530
Density (g/cm³) = 0.97921
Volume (L) = 1.05962
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = -1.213e-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) 7.103e-33
H2 3.551e-33 3.576e-33 -32.450 -32.447 0.003 28.58
O(0) 2.685e-15
O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.79
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.543 -97.624 -0.081 21.15
H2S 0.000e+00 0.000e+00 -97.614 -97.611 0.003 37.27
S-2 0.000e+00 0.000e+00 -102.517 -102.818 -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 -0.16 -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) = 3511
Density (g/cm³) = 0.97860
Volume (L) = 1.06024
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
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) 9.401e-33
H2 4.700e-33 4.733e-33 -32.328 -32.325 0.003 28.58
O(0) 2.683e-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 -97.218 -97.215 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 -0.16 -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 -103.78 -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 -0.17 -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) = 3492
Density (g/cm³) = 0.97799
Volume (L) = 1.06087
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) = -1.217e-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 6.247e-33 6.289e-33 -32.204 -32.201 0.003 28.58
O(0) 2.650e-15
O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.87
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.755 -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 -101.705 -102.002 -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 -0.17 -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 -0.18 -4.88 -4.70 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 = 7.843 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 73°C) = 3473
Density (g/cm³) = 0.97738
Volume (L) = 1.06150
Activity of water = 1.000
Ionic strength (mol/kgw) = 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 8.238e-33 8.292e-33 -32.084 -32.081 0.003 28.58
O(0) 2.650e-15
O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.91
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.370 -96.449 -0.079 21.08
H2S 0.000e+00 0.000e+00 -96.424 -96.421 0.003 37.28
S-2 0.000e+00 0.000e+00 -101.308 -101.604 -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 -0.18 -4.88 -4.70 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 -14.87 -3.09 O2
Sulfur -71.59 -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) = 3453
Density (g/cm³) = 0.97676
Volume (L) = 1.06214
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 2.167e-32
H2 1.083e-32 1.090e-32 -31.965 -31.962 0.003 28.58
O(0) 2.656e-15
O2 1.328e-15 1.336e-15 -14.877 -14.874 0.003 32.95
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.989 -96.068 -0.079 21.05
H2S 0.000e+00 0.000e+00 -96.037 -96.035 0.003 37.28
S-2 0.000e+00 0.000e+00 -100.915 -101.209 -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 -102.59 -7.93 H2S
O2(g) -11.78 -14.87 -3.10 O2
Sulfur -71.30 -67.40 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 -4.71 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) = 3433
Density (g/cm³) = 0.97614
Volume (L) = 1.06279
Activity of water = 1.000
Ionic strength (mol/kgw) = 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) 2.852e-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 1.333e-15 -14.878 -14.875 0.003 32.99
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.607 -95.685 -0.078 21.03
H2S 0.000e+00 0.000e+00 -95.649 -95.647 0.003 37.28
S-2 0.000e+00 0.000e+00 -100.521 -100.813 -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 -4.71 CaSO4:2H2O
H2(g) -28.71 -31.84 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O
H2S(g) -94.27 -102.20 -7.93 H2S
O2(g) -11.78 -14.88 -3.10 O2
Sulfur -71.02 -67.14 3.88 S
**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.
------------------------------------
-------------------------------
End of Run after 0.037 Seconds.
-------------------------------
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