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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
MEAN_GAMMAS
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
Viscosity (mPa s) = 0.89002
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
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) = 2485
Density (g/cm³) = 0.99901
Volume (L) = 0.96742
Viscosity (mPa s) = 0.89855
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
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) 3.347e-39
H2 1.674e-39 1.690e-39 -38.776 -38.772 0.004 28.61
O(0) 2.889e-15
O2 1.445e-15 1.458e-15 -14.840 -14.836 0.004 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.115 -118.199 -0.084 20.77
H2S 0.000e+00 0.000e+00 -118.328 -118.324 0.004 36.27
S-2 0.000e+00 0.000e+00 -123.739 -124.051 -0.312 (0)
(H2S)2 0.000e+00 0.000e+00 -237.929 -237.925 0.004 30.09
S(6) 1.505e-02
SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 21.14
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) -117.33 -125.27 -7.94 H2S
O2(g) -11.94 -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) = 2545
Density (g/cm³) = 0.99876
Volume (L) = 0.96768
Viscosity (mPa s) = 0.87847
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
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 36.51
S-2 0.000e+00 0.000e+00 -123.192 -123.505 -0.313 (0)
(H2S)2 0.000e+00 0.000e+00 -236.857 -236.853 0.004 30.05
S(6) 1.509e-02
SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 21.26
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) -116.79 -124.72 -7.93 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 = 10.607 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 27°C) = 2606
Density (g/cm³) = 0.99849
Volume (L) = 0.96794
Viscosity (mPa s) = 0.85911
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
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) 7.029e-39
H2 3.515e-39 3.549e-39 -38.454 -38.450 0.004 28.60
O(0) 2.867e-15
O2 1.434e-15 1.448e-15 -14.844 -14.839 0.004 30.55
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.058 -117.143 -0.085 20.85
H2S 0.000e+00 0.000e+00 -117.270 -117.265 0.004 36.75
S-2 0.000e+00 0.000e+00 -122.649 -122.963 -0.313 (0)
(H2S)2 0.000e+00 0.000e+00 -235.792 -235.787 0.004 30.00
S(6) 1.514e-02
SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 21.37
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) -35.34 -38.45 -3.11 H2
H2O(g) -1.45 -0.00 1.45 H2O
H2S(g) -116.25 -124.18 -7.93 H2S
O2(g) -11.93 -14.84 -2.91 O2
Sulfur -86.81 -81.97 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) = 2667
Density (g/cm³) = 0.99821
Volume (L) = 0.96822
Viscosity (mPa s) = 0.84043
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
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) 1.011e-38
H2 5.056e-39 5.105e-39 -38.296 -38.292 0.004 28.60
O(0) 2.877e-15
O2 1.439e-15 1.452e-15 -14.842 -14.838 0.004 30.63
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.541 -116.626 -0.085 20.89
H2S 0.000e+00 0.000e+00 -116.752 -116.748 0.004 36.98
S-2 0.000e+00 0.000e+00 -122.116 -122.430 -0.314 (0)
(H2S)2 0.000e+00 0.000e+00 -234.746 -234.742 0.004 29.96
S(6) 1.518e-02
SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 21.48
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) -115.72 -123.65 -7.93 H2S
O2(g) -11.92 -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) = 2727
Density (g/cm³) = 0.99793
Volume (L) = 0.96850
Viscosity (mPa s) = 0.82239
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
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) 1.452e-38
H2 7.258e-39 7.329e-39 -38.139 -38.135 0.004 28.60
O(0) 2.886e-15
O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.70
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.027 -116.112 -0.085 20.93
H2S 0.000e+00 0.000e+00 -116.237 -116.233 0.004 37.21
S-2 0.000e+00 0.000e+00 -121.586 -121.901 -0.315 (0)
(H2S)2 0.000e+00 0.000e+00 -233.706 -233.702 0.004 29.91
S(6) 1.522e-02
SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 21.58
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 -38.13 -3.11 H2
H2O(g) -1.40 -0.00 1.40 H2O
H2S(g) -115.20 -123.12 -7.93 H2S
O2(g) -11.92 -14.84 -2.92 O2
Sulfur -86.05 -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 = 10.404 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 30°C) = 2788
Density (g/cm³) = 0.99763
Volume (L) = 0.96879
Viscosity (mPa s) = 0.80498
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
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) 2.087e-38
H2 1.044e-38 1.054e-38 -37.981 -37.977 0.004 28.60
O(0) 2.871e-15
O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 30.77
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.510 -115.595 -0.085 20.97
H2S 0.000e+00 0.000e+00 -115.719 -115.715 0.004 37.42
S-2 0.000e+00 0.000e+00 -121.053 -121.368 -0.315 (0)
(H2S)2 0.000e+00 0.000e+00 -232.659 -232.655 0.004 29.87
S(6) 1.526e-02
SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 21.68
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) -114.67 -122.59 -7.93 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) = 2849
Density (g/cm³) = 0.99733
Volume (L) = 0.96909
Viscosity (mPa s) = 0.78815
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
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) 2.975e-38
H2 1.488e-38 1.502e-38 -37.827 -37.823 0.004 28.60
O(0) 2.892e-15
O2 1.446e-15 1.460e-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 -115.215 -115.210 0.004 37.64
S-2 0.000e+00 0.000e+00 -120.534 -120.850 -0.316 (0)
(H2S)2 0.000e+00 0.000e+00 -231.641 -231.636 0.004 29.82
S(6) 1.529e-02
SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 21.77
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) -114.15 -122.08 -7.93 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) = 2910
Density (g/cm³) = 0.99702
Volume (L) = 0.96940
Viscosity (mPa s) = 0.77188
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
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 37.85
S-2 0.000e+00 0.000e+00 -120.006 -120.323 -0.316 (0)
(H2S)2 0.000e+00 0.000e+00 -230.605 -230.601 0.004 29.78
S(6) 1.532e-02
SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 21.85
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) -113.63 -121.55 -7.92 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) = 2971
Density (g/cm³) = 0.99669
Volume (L) = 0.96972
Viscosity (mPa s) = 0.75615
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
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 38.05
S-2 0.000e+00 0.000e+00 -119.493 -119.810 -0.317 (0)
(H2S)2 0.000e+00 0.000e+00 -229.596 -229.592 0.004 29.73
S(6) 1.534e-02
SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 21.92
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) -113.12 -121.04 -7.92 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 = 10.139 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 34°C) = 3031
Density (g/cm³) = 0.99636
Volume (L) = 0.97005
Viscosity (mPa s) = 0.74093
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
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) 8.628e-38
H2 4.314e-38 4.356e-38 -37.365 -37.361 0.004 28.60
O(0) 2.869e-15
O2 1.434e-15 1.448e-15 -14.843 -14.839 0.004 31.04
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.493 -113.579 -0.086 21.10
H2S 0.000e+00 0.000e+00 -113.696 -113.692 0.004 38.25
S-2 0.000e+00 0.000e+00 -118.972 -119.289 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -228.574 -228.570 0.004 29.68
S(6) 1.537e-02
SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 21.99
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) -112.60 -120.53 -7.92 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) = 3092
Density (g/cm³) = 0.99603
Volume (L) = 0.97038
Viscosity (mPa s) = 0.72620
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
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 6.111e-38 6.170e-38 -37.214 -37.210 0.004 28.60
O(0) 2.873e-15
O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.10
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.998 -113.084 -0.086 21.12
H2S 0.000e+00 0.000e+00 -113.200 -113.196 0.004 38.44
S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -227.572 -227.568 0.004 29.63
S(6) 1.539e-02
SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 22.06
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) -112.10 -120.02 -7.92 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 = 10.009 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 36°C) = 3152
Density (g/cm³) = 0.99568
Volume (L) = 0.97072
Viscosity (mPa s) = 0.71194
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
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) 1.729e-37
H2 8.645e-38 8.729e-38 -37.063 -37.059 0.004 28.60
O(0) 2.872e-15
O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.505 -112.592 -0.086 21.15
H2S 0.000e+00 0.000e+00 -112.705 -112.701 0.004 38.63
S-2 0.000e+00 0.000e+00 -117.953 -118.272 -0.319 (0)
(H2S)2 0.000e+00 0.000e+00 -226.574 -226.570 0.004 29.58
S(6) 1.540e-02
SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 22.12
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) -111.59 -119.51 -7.92 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 = -1.778 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 37°C) = 3213
Density (g/cm³) = 0.99532
Volume (L) = 0.97107
Viscosity (mPa s) = 0.69812
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
Temperature (°C) = 37.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 46
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) 6.798e-14
H2 3.399e-14 3.432e-14 -13.469 -13.464 0.004 28.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.733 -61.729 0.004 31.22
S(-2) 9.482e-19
HS- 5.803e-19 4.757e-19 -18.236 -18.323 -0.086 21.17
H2S 3.679e-19 3.715e-19 -18.434 -18.430 0.004 38.82
S-2 2.144e-24 1.029e-24 -23.669 -23.988 -0.319 (0)
(H2S)2 9.483e-39 9.575e-39 -38.023 -38.019 0.004 29.53
S(6) 1.541e-02
SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 22.17
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) -17.31 -25.23 -7.92 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) = 3273
Density (g/cm³) = 0.99496
Volume (L) = 0.97143
Viscosity (mPa s) = 0.68474
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
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) 3.434e-37
H2 1.717e-37 1.734e-37 -36.765 -36.761 0.004 28.59
O(0) 2.874e-15
O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.28
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.531 -111.618 -0.086 21.19
H2S 0.000e+00 0.000e+00 -111.727 -111.723 0.004 39.00
S-2 0.000e+00 0.000e+00 -116.948 -117.268 -0.320 (0)
(H2S)2 0.000e+00 0.000e+00 -224.600 -224.596 0.004 29.47
S(6) 1.543e-02
SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 22.22
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) -110.60 -118.52 -7.92 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) = 3333
Density (g/cm³) = 0.99459
Volume (L) = 0.97179
Viscosity (mPa s) = 0.67177
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
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 39.18
S-2 0.000e+00 0.000e+00 -116.693 -117.013 -0.320 (0)
(H2S)2 0.000e+00 0.000e+00 -224.107 -224.103 0.004 29.42
S(6) 1.543e-02
SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 22.26
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) -110.35 -118.26 -7.92 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 = 9.754 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 40°C) = 3392
Density (g/cm³) = 0.99421
Volume (L) = 0.97216
Viscosity (mPa s) = 0.65919
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
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) 6.742e-37
H2 3.371e-37 3.404e-37 -36.472 -36.468 0.004 28.59
O(0) 2.894e-15
O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.575 -110.662 -0.087 21.23
H2S 0.000e+00 0.000e+00 -110.767 -110.763 0.004 39.35
S-2 0.000e+00 0.000e+00 -115.961 -116.281 -0.320 (0)
(H2S)2 0.000e+00 0.000e+00 -222.662 -222.658 0.004 29.37
S(6) 1.544e-02
SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 22.30
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) -109.62 -117.54 -7.92 H2S
O2(g) -11.85 -14.84 -2.98 O2
Sulfur -82.05 -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) = 3452
Density (g/cm³) = 0.99382
Volume (L) = 0.97254
Viscosity (mPa s) = 0.64699
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
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) 9.453e-37
H2 4.727e-37 4.772e-37 -36.325 -36.321 0.004 28.59
O(0) 2.881e-15
O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 31.46
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.095 -110.182 -0.087 21.25
H2S 0.000e+00 0.000e+00 -110.285 -110.280 0.004 39.52
S-2 0.000e+00 0.000e+00 -115.465 -115.786 -0.321 (0)
(H2S)2 0.000e+00 0.000e+00 -221.689 -221.685 0.004 29.31
S(6) 1.544e-02
SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 22.33
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) -109.13 -117.04 -7.92 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) = 3511
Density (g/cm³) = 0.99343
Volume (L) = 0.97293
Viscosity (mPa s) = 0.63516
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
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) 1.318e-36
H2 6.588e-37 6.652e-37 -36.181 -36.177 0.004 28.59
O(0) 2.890e-15
O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 31.51
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.625 -109.712 -0.087 21.26
H2S 0.000e+00 0.000e+00 -109.812 -109.808 0.004 39.69
S-2 0.000e+00 0.000e+00 -114.980 -115.301 -0.321 (0)
(H2S)2 0.000e+00 0.000e+00 -220.735 -220.731 0.004 29.26
S(6) 1.544e-02
SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 22.35
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) -108.65 -116.56 -7.92 H2S
O2(g) -11.84 -14.84 -2.99 O2
Sulfur -81.36 -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) = 3569
Density (g/cm³) = 0.99302
Volume (L) = 0.97332
Viscosity (mPa s) = 0.62367
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
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) 1.840e-36
H2 9.199e-37 9.288e-37 -36.036 -36.032 0.004 28.59
O(0) 2.877e-15
O2 1.439e-15 1.452e-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 39.86
S-2 0.000e+00 0.000e+00 -114.490 -114.812 -0.322 (0)
(H2S)2 0.000e+00 0.000e+00 -219.774 -219.770 0.004 29.20
S(6) 1.543e-02
SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 22.38
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) -108.16 -116.08 -7.92 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) = 3628
Density (g/cm³) = 0.99261
Volume (L) = 0.97372
Viscosity (mPa s) = 0.61252
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
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) 2.560e-36
H2 1.280e-36 1.292e-36 -35.893 -35.889 0.004 28.59
O(0) 2.872e-15
O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.62
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.682 -108.769 -0.087 21.29
H2S 0.000e+00 0.000e+00 -108.865 -108.861 0.004 40.02
S-2 0.000e+00 0.000e+00 -114.006 -114.329 -0.322 (0)
(H2S)2 0.000e+00 0.000e+00 -218.824 -218.820 0.004 29.14
S(6) 1.542e-02
SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 22.39
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) -107.68 -115.60 -7.91 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) = 3686
Density (g/cm³) = 0.99220
Volume (L) = 0.97413
Viscosity (mPa s) = 0.60169
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
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) 3.538e-36
H2 1.769e-36 1.786e-36 -35.752 -35.748 0.004 28.59
O(0) 2.893e-15
O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.67
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.225 -108.312 -0.087 21.30
H2S 0.000e+00 0.000e+00 -108.405 -108.401 0.004 40.17
S-2 0.000e+00 0.000e+00 -113.534 -113.856 -0.323 (0)
(H2S)2 0.000e+00 0.000e+00 -217.897 -217.893 0.004 29.09
S(6) 1.541e-02
SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 22.41
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) -32.62 -35.75 -3.13 H2
H2O(g) -1.03 -0.00 1.03 H2O
H2S(g) -107.21 -115.13 -7.91 H2S
O2(g) -11.83 -14.84 -3.01 O2
Sulfur -80.33 -75.88 4.44 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 22.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -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 = 9.381 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 46°C) = 3743
Density (g/cm³) = 0.99177
Volume (L) = 0.97454
Viscosity (mPa s) = 0.59117
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
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) 4.905e-36
H2 2.453e-36 2.476e-36 -35.610 -35.606 0.004 28.59
O(0) 2.886e-15
O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 31.72
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.762 -107.849 -0.087 21.31
H2S 0.000e+00 0.000e+00 -107.939 -107.935 0.004 40.33
S-2 0.000e+00 0.000e+00 -113.055 -113.378 -0.323 (0)
(H2S)2 0.000e+00 0.000e+00 -216.958 -216.954 0.004 29.03
S(6) 1.540e-02
SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 22.42
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) -106.74 -114.65 -7.91 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) = 3800
Density (g/cm³) = 0.99134
Volume (L) = 0.97497
Viscosity (mPa s) = 0.58095
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
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) 6.790e-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 40.48
S-2 0.000e+00 0.000e+00 -112.579 -112.903 -0.323 (0)
(H2S)2 0.000e+00 0.000e+00 -216.023 -216.019 0.004 28.97
S(6) 1.539e-02
SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 22.42
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) -106.27 -114.18 -7.91 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 = 9.215 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 48°C) = 3857
Density (g/cm³) = 0.99090
Volume (L) = 0.97540
Viscosity (mPa s) = 0.57101
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
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) 1.144e-35
H2 5.722e-36 5.777e-36 -35.242 -35.238 0.004 28.59
O(0) 1.924e-15
O2 9.621e-16 9.713e-16 -15.017 -15.013 0.004 31.83
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.497 -106.585 -0.088 21.33
H2S 0.000e+00 0.000e+00 -106.670 -106.665 0.004 40.63
S-2 0.000e+00 0.000e+00 -111.760 -112.084 -0.324 (0)
(H2S)2 0.000e+00 0.000e+00 -214.403 -214.399 0.004 28.91
S(6) 1.537e-02
SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 22.42
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) -32.10 -35.24 -3.14 H2
H2O(g) -0.96 -0.00 0.96 H2O
H2S(g) -105.45 -113.37 -7.91 H2S
O2(g) -11.99 -15.01 -3.02 O2
Sulfur -79.05 -74.67 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) = 3913
Density (g/cm³) = 0.99045
Volume (L) = 0.97583
Viscosity (mPa s) = 0.56135
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
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 6.469e-36 6.531e-36 -35.189 -35.185 0.004 28.59
O(0) 2.851e-15
O2 1.425e-15 1.439e-15 -14.846 -14.842 0.004 31.88
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.387 -106.474 -0.088 21.33
H2S 0.000e+00 0.000e+00 -106.556 -106.552 0.004 40.78
S-2 0.000e+00 0.000e+00 -111.635 -111.959 -0.324 (0)
(H2S)2 0.000e+00 0.000e+00 -214.169 -214.165 0.004 28.84
S(6) 1.535e-02
SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 22.42
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 -35.19 -3.14 H2
H2O(g) -0.94 -0.00 0.94 H2O
H2S(g) -105.33 -113.25 -7.91 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) = 3969
Density (g/cm³) = 0.99000
Volume (L) = 0.97627
Viscosity (mPa s) = 0.55195
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
Temperature (°C) = 50.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 44
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) 6.797e-14
H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -58.011 -58.007 0.004 31.92
S(-2) 4.152e-20
HS- 2.470e-20 2.018e-20 -19.607 -19.695 -0.088 21.34
H2S 1.682e-20 1.698e-20 -19.774 -19.770 0.004 40.92
S-2 1.445e-25 6.847e-26 -24.840 -25.164 -0.324 (0)
(H2S)2 0.000e+00 0.000e+00 -40.597 -40.593 0.004 28.78
S(6) 1.532e-02
SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 22.41
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) -18.54 -26.46 -7.91 H2S
O2(g) -54.98 -58.01 -3.03 O2
Sulfur -13.90 -9.56 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 = -2.096 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 51°C) = 4024
Density (g/cm³) = 0.98954
Volume (L) = 0.97672
Viscosity (mPa s) = 0.54281
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
Temperature (°C) = 51.00
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 47
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) 5.384e-13
H2 2.692e-13 2.718e-13 -12.570 -12.566 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.535 -59.531 0.004 31.97
S(-2) 1.297e-16
HS- 7.693e-17 6.285e-17 -16.114 -16.202 -0.088 21.34
H2S 5.273e-17 5.323e-17 -16.278 -16.274 0.004 41.06
S-2 4.659e-22 2.206e-22 -21.332 -21.656 -0.325 (0)
(H2S)2 2.524e-34 2.548e-34 -33.598 -33.594 0.004 28.72
S(6) 1.530e-02
SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 22.40
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) -9.43 -12.57 -3.14 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -15.04 -22.95 -7.91 H2S
O2(g) -56.50 -59.53 -3.03 O2
Sulfur -11.28 -6.96 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) = 4079
Density (g/cm³) = 0.98908
Volume (L) = 0.97718
Viscosity (mPa s) = 0.53392
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
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) 2.900e-35
H2 1.450e-35 1.464e-35 -34.839 -34.835 0.004 28.59
O(0) 3.763e-15
O2 1.882e-15 1.899e-15 -14.725 -14.721 0.004 32.02
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.290 -105.378 -0.088 21.34
H2S 0.000e+00 0.000e+00 -105.451 -105.447 0.004 41.20
S-2 0.000e+00 0.000e+00 -110.493 -110.818 -0.325 (0)
(H2S)2 0.000e+00 0.000e+00 -211.937 -211.933 0.004 28.65
S(6) 1.527e-02
SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 22.38
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) -104.21 -112.12 -7.91 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 = 8.915 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 53°C) = 4133
Density (g/cm³) = 0.98860
Volume (L) = 0.97764
Viscosity (mPa s) = 0.52526
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
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) 5.523e-35
H2 2.761e-35 2.788e-35 -34.559 -34.555 0.004 28.59
O(0) 1.935e-15
O2 9.674e-16 9.766e-16 -15.014 -15.010 0.004 32.07
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -104.272 -104.360 -0.088 21.34
H2S 0.000e+00 0.000e+00 -104.430 -104.426 0.004 41.34
S-2 0.000e+00 0.000e+00 -109.459 -109.785 -0.325 (0)
(H2S)2 0.000e+00 0.000e+00 -209.888 -209.884 0.004 28.59
S(6) 1.524e-02
SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 22.36
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) -31.42 -34.55 -3.14 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -103.18 -111.09 -7.91 H2S
O2(g) -11.97 -15.01 -3.04 O2
Sulfur -77.42 -73.13 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) = 4187
Density (g/cm³) = 0.98812
Volume (L) = 0.97811
Viscosity (mPa s) = 0.51684
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
Temperature (°C) = 54.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 53
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- 9.743e-21 7.956e-21 -20.011 -20.099 -0.088 21.34
H2S 6.816e-21 6.880e-21 -20.166 -20.162 0.004 41.47
S-2 6.550e-26 3.095e-26 -25.184 -25.509 -0.326 (0)
(H2S)2 0.000e+00 0.000e+00 -41.354 -41.350 0.004 28.52
S(6) 1.520e-02
SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 22.34
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) -18.91 -26.82 -7.91 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) = 4201
Density (g/cm³) = 0.98762
Volume (L) = 1.05117
Viscosity (mPa s) = 0.50859
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
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) 8.750e-35
H2 4.375e-35 4.416e-35 -34.359 -34.355 0.004 28.58
O(0) 2.650e-15
O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.675 -103.763 -0.088 21.34
H2S 0.000e+00 0.000e+00 -103.826 -103.822 0.004 41.61
S-2 0.000e+00 0.000e+00 -108.834 -109.159 -0.325 (0)
(H2S)2 0.000e+00 0.000e+00 -208.667 -208.663 0.004 28.46
S(6) 1.500e-02
SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 22.28
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 -34.35 -3.14 H2
H2O(g) -0.81 -0.00 0.81 H2O
H2S(g) -102.56 -110.47 -7.92 H2S
O2(g) -11.83 -14.87 -3.05 O2
Sulfur -76.98 -72.74 4.25 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 32.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.848e-01
Gypsum -0.02 -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 = 8.805 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 56°C) = 4190
Density (g/cm³) = 0.98709
Volume (L) = 1.05168
Viscosity (mPa s) = 0.50054
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
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) 1.034e-34
H2 5.168e-35 5.215e-35 -34.287 -34.283 0.004 28.58
O(0) 3.503e-15
O2 1.752e-15 1.768e-15 -14.757 -14.753 0.004 32.20
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.490 -103.577 -0.087 21.34
H2S 0.000e+00 0.000e+00 -103.636 -103.632 0.004 41.74
S-2 0.000e+00 0.000e+00 -108.636 -108.959 -0.323 (0)
(H2S)2 0.000e+00 0.000e+00 -208.280 -208.276 0.004 28.39
S(6) 1.470e-02
SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 22.21
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) -31.14 -34.28 -3.14 H2
H2O(g) -0.79 -0.00 0.79 H2O
H2S(g) -102.36 -110.28 -7.92 H2S
O2(g) -11.70 -14.75 -3.05 O2
Sulfur -76.85 -72.62 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 = 8.748 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 57°C) = 4178
Density (g/cm³) = 0.98656
Volume (L) = 1.05221
Viscosity (mPa s) = 0.49270
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
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) 1.400e-34
H2 7.001e-35 7.064e-35 -34.155 -34.151 0.004 28.58
O(0) 3.507e-15
O2 1.754e-15 1.769e-15 -14.756 -14.752 0.004 32.25
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.066 -103.153 -0.087 21.33
H2S 0.000e+00 0.000e+00 -103.207 -103.203 0.004 41.86
S-2 0.000e+00 0.000e+00 -108.200 -108.521 -0.321 (0)
(H2S)2 0.000e+00 0.000e+00 -207.416 -207.412 0.004 28.32
S(6) 1.441e-02
SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 22.13
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) -31.01 -34.15 -3.14 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -101.93 -109.84 -7.92 H2S
O2(g) -11.70 -14.75 -3.06 O2
Sulfur -76.53 -72.33 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 = 8.661 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 58°C) = 4165
Density (g/cm³) = 0.98602
Volume (L) = 1.05274
Viscosity (mPa s) = 0.48506
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
Temperature (°C) = 58.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.756472e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.041e-07 4.132e-07 -6.298 -6.384 -0.086 -3.66
H+ 2.442e-07 2.094e-07 -6.612 -6.679 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31
Ca 1.412e-02
Ca+2 9.505e-03 4.618e-03 -2.022 -2.336 -0.314 -17.72
CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34
CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0)
CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0)
H(0) 2.180e-34
H2 1.090e-34 1.100e-34 -33.962 -33.959 0.004 28.58
O(0) 2.648e-15
O2 1.324e-15 1.335e-15 -14.878 -14.874 0.004 32.29
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.399 -102.485 -0.086 21.32
H2S 0.000e+00 0.000e+00 -102.535 -102.531 0.004 41.99
S-2 0.000e+00 0.000e+00 -107.521 -107.840 -0.320 (0)
(H2S)2 0.000e+00 0.000e+00 -206.066 -206.062 0.004 28.25
S(6) 1.412e-02
SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 22.05
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) -30.82 -33.96 -3.14 H2
H2O(g) -0.75 -0.00 0.75 H2O
H2S(g) -101.25 -109.16 -7.92 H2S
O2(g) -11.82 -14.87 -3.06 O2
Sulfur -76.04 -71.85 4.19 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 35.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.69 -4.69 1.000e+00 1.986e+00 9.857e-01
Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.383e-02 1.433e-02
S 1.383e-02 1.433e-02
----------------------------Description of solution----------------------------
pH = 6.669 Charge balance
pe = 8.605 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 59°C) = 4151
Density (g/cm³) = 0.98548
Volume (L) = 1.05328
Viscosity (mPa s) = 0.47762
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
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) 2.943e-34
H2 1.472e-34 1.484e-34 -33.832 -33.828 0.004 28.58
O(0) 2.651e-15
O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.34
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.980 -102.066 -0.086 21.31
H2S 0.000e+00 0.000e+00 -102.111 -102.107 0.004 42.11
S-2 0.000e+00 0.000e+00 -107.090 -107.408 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -205.212 -205.208 0.004 28.18
S(6) 1.383e-02
SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 21.96
CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36
HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58
CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(332 K, 1 atm)
Anhydrite 0.00 -4.69 -4.69 CaSO4
Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O
H2(g) -30.69 -33.83 -3.14 H2
H2O(g) -0.73 -0.00 0.73 H2O
H2S(g) -100.82 -108.73 -7.92 H2S
O2(g) -11.81 -14.87 -3.06 O2
Sulfur -75.73 -71.56 4.17 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 36.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.860e-01
Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.355e-02 1.404e-02
S 1.355e-02 1.404e-02
----------------------------Description of solution----------------------------
pH = 6.658 Charge balance
pe = 8.549 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 60°C) = 4136
Density (g/cm³) = 0.98493
Volume (L) = 1.05382
Viscosity (mPa s) = 0.47036
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
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) 3.967e-34
H2 1.983e-34 2.000e-34 -33.703 -33.699 0.004 28.58
O(0) 2.652e-15
O2 1.326e-15 1.337e-15 -14.877 -14.874 0.004 32.38
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.563 -101.649 -0.085 21.30
H2S 0.000e+00 0.000e+00 -101.689 -101.686 0.004 42.24
S-2 0.000e+00 0.000e+00 -106.660 -106.977 -0.317 (0)
(H2S)2 0.000e+00 0.000e+00 -204.362 -204.359 0.004 28.10
S(6) 1.355e-02
SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 21.87
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) -100.39 -108.31 -7.92 H2S
O2(g) -11.81 -14.87 -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) = 4120
Density (g/cm³) = 0.98438
Volume (L) = 1.05438
Viscosity (mPa s) = 0.46328
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
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) 5.333e-34
H2 2.666e-34 2.688e-34 -33.574 -33.571 0.004 28.58
O(0) 2.658e-15
O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 32.42
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.151 -101.236 -0.085 21.29
H2S 0.000e+00 0.000e+00 -101.271 -101.268 0.004 42.36
S-2 0.000e+00 0.000e+00 -106.235 -106.550 -0.315 (0)
(H2S)2 0.000e+00 0.000e+00 -203.521 -203.517 0.004 28.03
S(6) 1.328e-02
SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 21.78
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) -99.96 -107.88 -7.92 H2S
O2(g) -11.81 -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 = 8.491 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 62°C) = 4104
Density (g/cm³) = 0.98382
Volume (L) = 1.05493
Viscosity (mPa s) = 0.45638
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
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) 5.591e-34
H2 2.795e-34 2.818e-34 -33.554 -33.550 0.004 28.58
O(0) 4.363e-15
O2 2.181e-15 2.199e-15 -14.661 -14.658 0.004 32.47
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.169 -101.254 -0.084 21.28
H2S 0.000e+00 0.000e+00 -101.285 -101.281 0.004 42.48
S-2 0.000e+00 0.000e+00 -106.242 -106.555 -0.313 (0)
(H2S)2 0.000e+00 0.000e+00 -203.542 -203.538 0.004 27.96
S(6) 1.300e-02
SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 21.69
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) -30.41 -33.55 -3.14 H2
H2O(g) -0.67 -0.00 0.67 H2O
H2S(g) -99.97 -107.89 -7.92 H2S
O2(g) -11.59 -14.66 -3.07 O2
Sulfur -75.14 -71.02 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) = 4087
Density (g/cm³) = 0.98326
Volume (L) = 1.05550
Viscosity (mPa s) = 0.44965
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
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 -100.444 0.003 42.59
S-2 0.000e+00 0.000e+00 -105.397 -105.709 -0.312 (0)
(H2S)2 0.000e+00 0.000e+00 -201.861 -201.857 0.003 27.88
S(6) 1.274e-02
SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 21.59
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) -99.13 -107.05 -7.92 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) = 4069
Density (g/cm³) = 0.98269
Volume (L) = 1.05607
Viscosity (mPa s) = 0.44309
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
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 42.71
S-2 0.000e+00 0.000e+00 -104.977 -105.287 -0.310 (0)
(H2S)2 0.000e+00 0.000e+00 -201.028 -201.025 0.003 27.81
S(6) 1.247e-02
SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 21.50
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) -98.71 -106.63 -7.92 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) = 4050
Density (g/cm³) = 0.98212
Volume (L) = 1.05665
Viscosity (mPa s) = 0.43668
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
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) 1.710e-33
H2 8.551e-34 8.617e-34 -33.068 -33.065 0.003 28.58
O(0) 2.683e-15
O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.59
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.527 -99.610 -0.083 21.24
H2S 0.000e+00 0.000e+00 -99.626 -99.623 0.003 42.82
S-2 0.000e+00 0.000e+00 -104.562 -104.871 -0.308 (0)
(H2S)2 0.000e+00 0.000e+00 -200.207 -200.204 0.003 27.73
S(6) 1.222e-02
SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 21.40
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) -98.29 -106.22 -7.92 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) = 4030
Density (g/cm³) = 0.98154
Volume (L) = 1.05724
Viscosity (mPa s) = 0.43043
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
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) 2.284e-33
H2 1.142e-33 1.151e-33 -32.942 -32.939 0.003 28.58
O(0) 2.676e-15
O2 1.338e-15 1.348e-15 -14.873 -14.870 0.003 32.63
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.123 -99.205 -0.082 21.22
H2S 0.000e+00 0.000e+00 -99.216 -99.213 0.003 42.94
S-2 0.000e+00 0.000e+00 -104.146 -104.453 -0.307 (0)
(H2S)2 0.000e+00 0.000e+00 -199.383 -199.380 0.003 27.65
S(6) 1.196e-02
SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 21.29
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) -97.88 -105.80 -7.92 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) = 4010
Density (g/cm³) = 0.98095
Volume (L) = 1.05783
Viscosity (mPa s) = 0.42433
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
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 43.05
S-2 0.000e+00 0.000e+00 -103.737 -104.042 -0.305 (0)
(H2S)2 0.000e+00 0.000e+00 -198.573 -198.570 0.003 27.57
S(6) 1.171e-02
SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 21.19
CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48
HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59
CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(340 K, 1 atm)
Anhydrite 0.00 -4.80 -4.80 CaSO4
Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O
H2(g) -29.68 -32.82 -3.14 H2
H2O(g) -0.57 -0.00 0.57 H2O
H2S(g) -97.47 -105.40 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.33 -69.30 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) = 3989
Density (g/cm³) = 0.98037
Volume (L) = 1.05843
Viscosity (mPa s) = 0.41837
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
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) 4.040e-33
H2 2.020e-33 2.035e-33 -32.695 -32.692 0.003 28.58
O(0) 2.683e-15
O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.71
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.329 -98.410 -0.082 21.19
H2S 0.000e+00 0.000e+00 -98.411 -98.408 0.003 43.16
S-2 0.000e+00 0.000e+00 -103.327 -103.631 -0.304 (0)
(H2S)2 0.000e+00 0.000e+00 -197.763 -197.760 0.003 27.49
S(6) 1.147e-02
SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 21.08
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) -97.06 -104.99 -7.93 H2S
O2(g) -11.78 -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) = 3968
Density (g/cm³) = 0.97977
Volume (L) = 1.05904
Viscosity (mPa s) = 0.41255
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
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) 5.355e-33
H2 2.678e-33 2.697e-33 -32.572 -32.569 0.003 28.58
O(0) 2.690e-15
O2 1.345e-15 1.355e-15 -14.871 -14.868 0.003 32.75
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.937 -98.018 -0.081 21.17
H2S 0.000e+00 0.000e+00 -98.014 -98.010 0.003 43.27
S-2 0.000e+00 0.000e+00 -102.923 -103.225 -0.302 (0)
(H2S)2 0.000e+00 0.000e+00 -196.962 -196.959 0.003 27.41
S(6) 1.123e-02
SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 20.97
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) -96.66 -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) = 3946
Density (g/cm³) = 0.97917
Volume (L) = 1.05965
Viscosity (mPa s) = 0.40686
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
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 43.37
S-2 0.000e+00 0.000e+00 -102.517 -102.818 -0.300 (0)
(H2S)2 0.000e+00 0.000e+00 -196.159 -196.156 0.003 27.32
S(6) 1.099e-02
SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 20.86
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) = 3923
Density (g/cm³) = 0.97857
Volume (L) = 1.06027
Viscosity (mPa s) = 0.40131
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
Temperature (°C) = 71.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755082e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.264e-07 6.040e-07 -6.139 -6.219 -0.080 -4.04
H+ 3.249e-07 2.808e-07 -6.488 -6.552 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44
Ca 1.076e-02
Ca+2 7.423e-03 3.772e-03 -2.129 -2.423 -0.294 -18.03
CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54
CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0)
CaOH+ 2.663e-09 2.229e-09 -8.575 -8.652 -0.077 (0)
H(0) 9.405e-33
H2 4.703e-33 4.735e-33 -32.328 -32.325 0.003 28.58
O(0) 2.681e-15
O2 1.340e-15 1.349e-15 -14.873 -14.870 0.003 32.83
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.152 -97.232 -0.080 21.12
H2S 0.000e+00 0.000e+00 -97.217 -97.215 0.003 43.48
S-2 0.000e+00 0.000e+00 -102.114 -102.413 -0.299 (0)
(H2S)2 0.000e+00 0.000e+00 -195.361 -195.358 0.003 27.24
S(6) 1.076e-02
SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 20.74
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 = 7.926 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 72°C) = 3900
Density (g/cm³) = 0.97796
Volume (L) = 1.06090
Viscosity (mPa s) = 0.39588
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
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) 1.086e-32
H2 5.432e-33 5.469e-33 -32.265 -32.262 0.003 28.58
O(0) 3.505e-15
O2 1.752e-15 1.764e-15 -14.756 -14.753 0.003 32.87
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.998 -97.077 -0.080 21.10
H2S 0.000e+00 0.000e+00 -97.057 -97.054 0.003 43.59
S-2 0.000e+00 0.000e+00 -101.948 -102.245 -0.297 (0)
(H2S)2 0.000e+00 0.000e+00 -195.036 -195.033 0.003 27.16
S(6) 1.054e-02
SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 20.63
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) -29.13 -32.26 -3.13 H2
H2O(g) -0.48 -0.00 0.48 H2O
H2S(g) -95.69 -103.62 -7.93 H2S
O2(g) -11.66 -14.75 -3.09 O2
Sulfur -72.05 -68.12 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 = 7.873 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 73°C) = 3876
Density (g/cm³) = 0.97735
Volume (L) = 1.06153
Viscosity (mPa s) = 0.39058
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
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) 1.432e-32
H2 7.162e-33 7.209e-33 -32.145 -32.142 0.003 28.58
O(0) 3.506e-15
O2 1.753e-15 1.765e-15 -14.756 -14.753 0.003 32.91
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.613 -96.692 -0.079 21.08
H2S 0.000e+00 0.000e+00 -96.667 -96.664 0.003 43.69
S-2 0.000e+00 0.000e+00 -101.551 -101.847 -0.296 (0)
(H2S)2 0.000e+00 0.000e+00 -194.251 -194.248 0.003 27.07
S(6) 1.031e-02
SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 20.51
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) -29.01 -32.14 -3.13 H2
H2O(g) -0.46 -0.00 0.46 H2O
H2S(g) -95.29 -103.23 -7.94 H2S
O2(g) -11.66 -14.75 -3.09 O2
Sulfur -71.77 -67.85 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) = 3851
Density (g/cm³) = 0.97673
Volume (L) = 1.06217
Viscosity (mPa s) = 0.38540
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
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) 2.168e-32
H2 1.084e-32 1.091e-32 -31.965 -31.962 0.003 28.58
O(0) 2.653e-15
O2 1.326e-15 1.335e-15 -14.877 -14.875 0.003 32.95
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.988 -96.067 -0.079 21.05
H2S 0.000e+00 0.000e+00 -96.036 -96.034 0.003 43.79
S-2 0.000e+00 0.000e+00 -100.914 -101.208 -0.294 (0)
(H2S)2 0.000e+00 0.000e+00 -192.985 -192.982 0.003 26.98
S(6) 1.010e-02
SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 20.38
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 -7.94 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) = 3826
Density (g/cm³) = 0.97611
Volume (L) = 1.06282
Viscosity (mPa s) = 0.38033
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
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) 2.849e-32
H2 1.424e-32 1.433e-32 -31.846 -31.844 0.003 28.58
O(0) 2.655e-15
O2 1.327e-15 1.336e-15 -14.877 -14.874 0.003 32.99
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.609 -95.687 -0.078 21.03
H2S 0.000e+00 0.000e+00 -95.651 -95.648 0.003 43.89
S-2 0.000e+00 0.000e+00 -100.523 -100.815 -0.293 (0)
(H2S)2 0.000e+00 0.000e+00 -192.210 -192.207 0.003 26.89
S(6) 9.882e-03
SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 20.26
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) -94.26 -102.20 -7.94 H2S
O2(g) -11.78 -14.87 -3.10 O2
Sulfur -71.02 -67.14 3.88 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
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