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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
GAS_BINARY_PARAMETERS
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 -42.063 -42.063 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) -39.17 -42.06 -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 -0.23 -4.55 -4.31 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.55 -4.55 1.000e+00 1.986e+00 9.856e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.493e-02 1.440e-02
S 1.493e-02 1.440e-02
----------------------------Description of solution----------------------------
pH = 7.068 Charge balance
pe = 10.738 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 2494
Density (g/cm³) = 0.99907
Volume (L) = 0.96735
Viscosity (mPa s) = 0.89929
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.400e-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 = 1.070700e+02
Total O = 5.359260e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.444e-07 1.184e-07 -6.841 -6.927 -0.086 -3.89
H+ 9.950e-08 8.546e-08 -7.002 -7.068 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Ca 1.493e-02
Ca+2 1.100e-02 5.375e-03 -1.959 -2.270 -0.311 -17.65
CaSO4 3.929e-03 3.946e-03 -2.406 -2.404 0.002 7.22
CaOH+ 1.259e-08 1.043e-08 -7.900 -7.982 -0.082 (0)
CaHSO4+ 3.411e-09 2.826e-09 -8.467 -8.549 -0.082 (0)
H(0) 3.417e-39
H2 1.709e-39 1.726e-39 -38.767 -38.763 0.004 28.61
O(0) 2.882e-15
O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.062 -118.148 -0.086 20.77
H2S 0.000e+00 0.000e+00 -118.279 -118.275 0.004 36.27
S-2 0.000e+00 0.000e+00 -123.680 -123.998 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -237.832 -237.827 0.004 30.09
S(6) 1.493e-02
SO4-2 1.100e-02 5.264e-03 -1.959 -2.279 -0.320 14.91
CaSO4 3.929e-03 3.946e-03 -2.406 -2.404 0.002 7.22
HSO4- 5.279e-08 4.374e-08 -7.277 -7.359 -0.082 40.44
CaHSO4+ 3.411e-09 2.826e-09 -8.467 -8.549 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.23 -4.55 -4.31 CaSO4
Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O
H2(g) -35.66 -38.76 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -117.28 -125.22 -7.94 H2S
O2(g) -11.94 -14.84 -2.89 O2
Sulfur -87.54 -82.66 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 -0.22 -4.55 -4.33 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.55 -4.55 1.000e+00 1.986e+00 9.856e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.497e-02 1.444e-02
S 1.497e-02 1.444e-02
----------------------------Description of solution----------------------------
pH = 7.054 Charge balance
pe = 10.667 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 26°C) = 2539
Density (g/cm³) = 0.99881
Volume (L) = 0.96760
Viscosity (mPa s) = 0.87919
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.379e-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 = 1.070702e+02
Total O = 5.359285e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.509e-07 1.237e-07 -6.821 -6.908 -0.086 -3.86
H+ 1.027e-07 8.823e-08 -6.988 -7.054 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Ca 1.497e-02
Ca+2 1.095e-02 5.349e-03 -1.961 -2.272 -0.311 -17.64
CaSO4 4.023e-03 4.041e-03 -2.395 -2.393 0.002 7.32
CaOH+ 1.214e-08 1.006e-08 -7.916 -7.997 -0.082 (0)
CaHSO4+ 3.566e-09 2.955e-09 -8.448 -8.529 -0.082 (0)
H(0) 4.996e-39
H2 2.498e-39 2.523e-39 -38.602 -38.598 0.004 28.60
O(0) 2.885e-15
O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 30.48
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.520 -117.607 -0.086 20.82
H2S 0.000e+00 0.000e+00 -117.737 -117.732 0.004 36.51
S-2 0.000e+00 0.000e+00 -123.122 -123.441 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -236.736 -236.732 0.004 30.05
S(6) 1.497e-02
SO4-2 1.095e-02 5.240e-03 -1.961 -2.281 -0.320 15.04
CaSO4 4.023e-03 4.041e-03 -2.395 -2.393 0.002 7.32
HSO4- 5.545e-08 4.594e-08 -7.256 -7.338 -0.082 40.51
CaHSO4+ 3.566e-09 2.955e-09 -8.448 -8.529 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(299 K, 1 atm)
Anhydrite -0.22 -4.55 -4.33 CaSO4
Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O
H2(g) -35.49 -38.60 -3.10 H2
H2O(g) -1.48 -0.00 1.48 H2O
H2S(g) -116.73 -124.66 -7.93 H2S
O2(g) -11.94 -14.84 -2.90 O2
Sulfur -87.15 -82.29 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 -0.21 -4.56 -4.35 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.56 -4.56 1.000e+00 1.986e+00 9.855e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.501e-02 1.448e-02
S 1.501e-02 1.448e-02
----------------------------Description of solution----------------------------
pH = 7.041 Charge balance
pe = 10.597 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 27°C) = 2584
Density (g/cm³) = 0.99854
Volume (L) = 0.96787
Viscosity (mPa s) = 0.85981
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.357e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 27.00
Electrical balance (eq) = -1.205e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070703e+02
Total O = 5.359308e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.575e-07 1.292e-07 -6.803 -6.889 -0.086 -3.82
H+ 1.060e-07 9.107e-08 -6.975 -7.041 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08
Ca 1.501e-02
Ca+2 1.089e-02 5.323e-03 -1.963 -2.274 -0.311 -17.63
CaSO4 4.117e-03 4.136e-03 -2.385 -2.383 0.002 7.42
CaOH+ 1.170e-08 9.697e-09 -7.932 -8.013 -0.082 (0)
CaHSO4+ 3.727e-09 3.088e-09 -8.429 -8.510 -0.082 (0)
H(0) 7.302e-39
H2 3.651e-39 3.688e-39 -38.438 -38.433 0.004 28.60
O(0) 2.875e-15
O2 1.437e-15 1.452e-15 -14.842 -14.838 0.004 30.55
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.979 -117.065 -0.086 20.86
H2S 0.000e+00 0.000e+00 -117.194 -117.189 0.004 36.75
S-2 0.000e+00 0.000e+00 -122.565 -122.883 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -235.640 -235.636 0.004 30.00
S(6) 1.501e-02
SO4-2 1.089e-02 5.215e-03 -1.963 -2.283 -0.320 15.17
CaSO4 4.117e-03 4.136e-03 -2.385 -2.383 0.002 7.42
HSO4- 5.824e-08 4.825e-08 -7.235 -7.317 -0.082 40.57
CaHSO4+ 3.727e-09 3.088e-09 -8.429 -8.510 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(300 K, 1 atm)
Anhydrite -0.21 -4.56 -4.35 CaSO4
Gypsum 0.00 -4.56 -4.56 CaSO4:2H2O
H2(g) -35.33 -38.43 -3.11 H2
H2O(g) -1.45 -0.00 1.45 H2O
H2S(g) -116.17 -124.11 -7.93 H2S
O2(g) -11.93 -14.84 -2.91 O2
Sulfur -86.75 -81.91 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 -0.20 -4.56 -4.36 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.56 -4.56 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 = 7.027 Charge balance
pe = 10.527 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 28°C) = 2627
Density (g/cm³) = 0.99827
Volume (L) = 0.96815
Viscosity (mPa s) = 0.84110
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.334e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 28.00
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070705e+02
Total O = 5.359329e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.644e-07 1.349e-07 -6.784 -6.870 -0.086 -3.79
H+ 1.094e-07 9.398e-08 -6.961 -7.027 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08
Ca 1.505e-02
Ca+2 1.084e-02 5.296e-03 -1.965 -2.276 -0.311 -17.62
CaSO4 4.212e-03 4.231e-03 -2.376 -2.374 0.002 7.52
CaOH+ 1.128e-08 9.348e-09 -7.948 -8.029 -0.082 (0)
CaHSO4+ 3.893e-09 3.226e-09 -8.410 -8.491 -0.082 (0)
H(0) 1.061e-38
H2 5.307e-39 5.360e-39 -38.275 -38.271 0.004 28.60
O(0) 2.879e-15
O2 1.440e-15 1.454e-15 -14.842 -14.837 0.004 30.63
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.446 -116.532 -0.086 20.90
H2S 0.000e+00 0.000e+00 -116.660 -116.655 0.004 36.98
S-2 0.000e+00 0.000e+00 -122.017 -122.335 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -234.561 -234.557 0.004 29.96
S(6) 1.505e-02
SO4-2 1.084e-02 5.189e-03 -1.965 -2.285 -0.320 15.29
CaSO4 4.212e-03 4.231e-03 -2.376 -2.374 0.002 7.52
HSO4- 6.114e-08 5.066e-08 -7.214 -7.295 -0.082 40.63
CaHSO4+ 3.893e-09 3.226e-09 -8.410 -8.491 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(301 K, 1 atm)
Anhydrite -0.20 -4.56 -4.36 CaSO4
Gypsum 0.00 -4.56 -4.56 CaSO4:2H2O
H2(g) -35.16 -38.27 -3.11 H2
H2O(g) -1.43 -0.00 1.43 H2O
H2S(g) -115.63 -123.56 -7.93 H2S
O2(g) -11.92 -14.84 -2.91 O2
Sulfur -86.36 -81.55 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 -0.19 -4.57 -4.38 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.57 -4.57 1.000e+00 1.985e+00 9.855e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.508e-02 1.455e-02
S 1.508e-02 1.455e-02
----------------------------Description of solution----------------------------
pH = 7.013 Charge balance
pe = 10.458 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 29°C) = 2670
Density (g/cm³) = 0.99798
Volume (L) = 0.96843
Viscosity (mPa s) = 0.82304
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.310e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 29.00
Electrical balance (eq) = -1.208e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070706e+02
Total O = 5.359349e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.715e-07 1.407e-07 -6.766 -6.852 -0.086 -3.76
H+ 1.129e-07 9.697e-08 -6.947 -7.013 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09
Ca 1.508e-02
Ca+2 1.078e-02 5.268e-03 -1.968 -2.278 -0.311 -17.61
CaSO4 4.306e-03 4.326e-03 -2.366 -2.364 0.002 7.62
CaOH+ 1.088e-08 9.012e-09 -7.964 -8.045 -0.082 (0)
CaHSO4+ 4.065e-09 3.368e-09 -8.391 -8.473 -0.082 (0)
H(0) 1.540e-38
H2 7.702e-39 7.779e-39 -38.113 -38.109 0.004 28.60
O(0) 2.877e-15
O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.70
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.915 -116.001 -0.086 20.94
H2S 0.000e+00 0.000e+00 -116.128 -116.123 0.004 37.21
S-2 0.000e+00 0.000e+00 -121.471 -121.789 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -233.487 -233.482 0.004 29.91
S(6) 1.508e-02
SO4-2 1.078e-02 5.162e-03 -1.968 -2.287 -0.320 15.40
CaSO4 4.306e-03 4.326e-03 -2.366 -2.364 0.002 7.62
HSO4- 6.418e-08 5.318e-08 -7.193 -7.274 -0.082 40.69
CaHSO4+ 4.065e-09 3.368e-09 -8.391 -8.473 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(302 K, 1 atm)
Anhydrite -0.19 -4.57 -4.38 CaSO4
Gypsum 0.00 -4.57 -4.57 CaSO4:2H2O
H2(g) -35.00 -38.11 -3.11 H2
H2O(g) -1.40 -0.00 1.40 H2O
H2S(g) -115.09 -123.01 -7.93 H2S
O2(g) -11.92 -14.84 -2.92 O2
Sulfur -85.97 -81.18 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 -0.18 -4.57 -4.39 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.57 -4.57 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.511e-02 1.458e-02
S 1.511e-02 1.458e-02
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 10.389 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 30°C) = 2712
Density (g/cm³) = 0.99768
Volume (L) = 0.96872
Viscosity (mPa s) = 0.80560
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.285e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 30.00
Electrical balance (eq) = -1.212e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070707e+02
Total O = 5.359368e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.788e-07 1.467e-07 -6.748 -6.834 -0.086 -3.73
H+ 1.165e-07 1.000e-07 -6.934 -7.000 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09
Ca 1.511e-02
Ca+2 1.071e-02 5.239e-03 -1.970 -2.281 -0.311 -17.60
CaSO4 4.401e-03 4.420e-03 -2.356 -2.355 0.002 7.71
CaOH+ 1.048e-08 8.688e-09 -7.979 -8.061 -0.082 (0)
CaHSO4+ 4.242e-09 3.515e-09 -8.372 -8.454 -0.082 (0)
H(0) 2.225e-38
H2 1.113e-38 1.124e-38 -37.954 -37.949 0.004 28.60
O(0) 2.886e-15
O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 30.77
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.392 -115.478 -0.086 20.97
H2S 0.000e+00 0.000e+00 -115.603 -115.598 0.004 37.42
S-2 0.000e+00 0.000e+00 -120.932 -121.250 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -232.427 -232.422 0.004 29.87
S(6) 1.511e-02
SO4-2 1.071e-02 5.134e-03 -1.970 -2.290 -0.319 15.51
CaSO4 4.401e-03 4.420e-03 -2.356 -2.355 0.002 7.71
HSO4- 6.735e-08 5.581e-08 -7.172 -7.253 -0.082 40.75
CaHSO4+ 4.242e-09 3.515e-09 -8.372 -8.454 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(303 K, 1 atm)
Anhydrite -0.18 -4.57 -4.39 CaSO4
Gypsum 0.00 -4.57 -4.57 CaSO4:2H2O
H2(g) -34.84 -37.95 -3.11 H2
H2O(g) -1.38 -0.00 1.38 H2O
H2S(g) -114.55 -122.48 -7.93 H2S
O2(g) -11.91 -14.84 -2.93 O2
Sulfur -85.59 -80.82 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 -0.16 -4.58 -4.41 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 1.461e-02
S 1.514e-02 1.461e-02
----------------------------Description of solution----------------------------
pH = 6.986 Charge balance
pe = 10.320 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 31°C) = 2753
Density (g/cm³) = 0.99738
Volume (L) = 0.96903
Viscosity (mPa s) = 0.78874
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.259e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 31.00
Electrical balance (eq) = -1.210e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070709e+02
Total O = 5.359385e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.863e-07 1.529e-07 -6.730 -6.816 -0.086 -3.70
H+ 1.201e-07 1.032e-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 1.514e-02
Ca+2 1.065e-02 5.209e-03 -1.973 -2.283 -0.311 -17.59
CaSO4 4.495e-03 4.515e-03 -2.347 -2.345 0.002 7.80
CaOH+ 1.011e-08 8.376e-09 -7.995 -8.077 -0.082 (0)
CaHSO4+ 4.424e-09 3.667e-09 -8.354 -8.436 -0.082 (0)
H(0) 3.220e-38
H2 1.610e-38 1.626e-38 -37.793 -37.789 0.004 28.60
O(0) 2.870e-15
O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.84
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.865 -114.951 -0.086 21.01
H2S 0.000e+00 0.000e+00 -115.074 -115.070 0.004 37.64
S-2 0.000e+00 0.000e+00 -120.390 -120.708 -0.318 (0)
(H2S)2 0.000e+00 0.000e+00 -231.360 -231.356 0.004 29.82
S(6) 1.514e-02
SO4-2 1.065e-02 5.105e-03 -1.973 -2.292 -0.319 15.61
CaSO4 4.495e-03 4.515e-03 -2.347 -2.345 0.002 7.80
HSO4- 7.065e-08 5.855e-08 -7.151 -7.232 -0.082 40.80
CaHSO4+ 4.424e-09 3.667e-09 -8.354 -8.436 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(304 K, 1 atm)
Anhydrite -0.16 -4.58 -4.41 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.68 -37.79 -3.11 H2
H2O(g) -1.35 -0.00 1.35 H2O
H2S(g) -114.01 -121.94 -7.93 H2S
O2(g) -11.91 -14.84 -2.93 O2
Sulfur -85.20 -80.46 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 -0.15 -4.58 -4.43 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.517e-02 1.463e-02
S 1.517e-02 1.463e-02
----------------------------Description of solution----------------------------
pH = 6.973 Charge balance
pe = 10.253 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 32°C) = 2793
Density (g/cm³) = 0.99706
Volume (L) = 0.96934
Viscosity (mPa s) = 0.77244
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.232e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 32.00
Electrical balance (eq) = -1.211e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070710e+02
Total O = 5.359400e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.941e-07 1.592e-07 -6.712 -6.798 -0.086 -3.68
H+ 1.238e-07 1.064e-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 1.517e-02
Ca+2 1.058e-02 5.178e-03 -1.976 -2.286 -0.310 -17.59
CaSO4 4.589e-03 4.609e-03 -2.338 -2.336 0.002 7.88
CaOH+ 9.742e-09 8.075e-09 -8.011 -8.093 -0.082 (0)
CaHSO4+ 4.613e-09 3.823e-09 -8.336 -8.418 -0.082 (0)
H(0) 4.626e-38
H2 2.313e-38 2.336e-38 -37.636 -37.632 0.004 28.60
O(0) 2.879e-15
O2 1.439e-15 1.454e-15 -14.842 -14.838 0.004 30.91
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.350 -114.436 -0.086 21.04
H2S 0.000e+00 0.000e+00 -114.557 -114.553 0.004 37.85
S-2 0.000e+00 0.000e+00 -119.860 -120.178 -0.317 (0)
(H2S)2 0.000e+00 0.000e+00 -230.316 -230.312 0.004 29.78
S(6) 1.517e-02
SO4-2 1.058e-02 5.076e-03 -1.976 -2.295 -0.319 15.70
CaSO4 4.589e-03 4.609e-03 -2.338 -2.336 0.002 7.88
HSO4- 7.410e-08 6.141e-08 -7.130 -7.212 -0.082 40.85
CaHSO4+ 4.613e-09 3.823e-09 -8.336 -8.418 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(305 K, 1 atm)
Anhydrite -0.15 -4.58 -4.43 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.52 -37.63 -3.12 H2
H2O(g) -1.33 -0.00 1.33 H2O
H2S(g) -113.48 -121.41 -7.92 H2S
O2(g) -11.90 -14.84 -2.94 O2
Sulfur -84.82 -80.10 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 -0.14 -4.59 -4.44 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.519e-02 1.465e-02
S 1.519e-02 1.465e-02
----------------------------Description of solution----------------------------
pH = 6.960 Charge balance
pe = 10.185 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 33°C) = 2832
Density (g/cm³) = 0.99674
Volume (L) = 0.96965
Viscosity (mPa s) = 0.75668
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.204e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 33.00
Electrical balance (eq) = -1.212e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070710e+02
Total O = 5.359414e+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 1.519e-02
Ca+2 1.051e-02 5.146e-03 -1.978 -2.289 -0.310 -17.58
CaSO4 4.683e-03 4.703e-03 -2.330 -2.328 0.002 7.97
CaOH+ 9.392e-09 7.785e-09 -8.027 -8.109 -0.081 (0)
CaHSO4+ 4.807e-09 3.984e-09 -8.318 -8.400 -0.081 (0)
H(0) 6.647e-38
H2 3.324e-38 3.356e-38 -37.478 -37.474 0.004 28.60
O(0) 2.871e-15
O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.97
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.834 -113.920 -0.086 21.07
H2S 0.000e+00 0.000e+00 -114.039 -114.035 0.004 38.05
S-2 0.000e+00 0.000e+00 -119.329 -119.647 -0.317 (0)
(H2S)2 0.000e+00 0.000e+00 -229.270 -229.266 0.004 29.73
S(6) 1.519e-02
SO4-2 1.051e-02 5.045e-03 -1.978 -2.297 -0.319 15.79
CaSO4 4.683e-03 4.703e-03 -2.330 -2.328 0.002 7.97
HSO4- 7.769e-08 6.440e-08 -7.110 -7.191 -0.081 40.90
CaHSO4+ 4.807e-09 3.984e-09 -8.318 -8.400 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(306 K, 1 atm)
Anhydrite -0.14 -4.59 -4.44 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.36 -37.47 -3.12 H2
H2O(g) -1.30 -0.00 1.30 H2O
H2S(g) -112.96 -120.88 -7.92 H2S
O2(g) -11.89 -14.84 -2.95 O2
Sulfur -84.44 -79.74 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 -0.13 -4.59 -4.46 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.521e-02 1.467e-02
S 1.521e-02 1.467e-02
----------------------------Description of solution----------------------------
pH = 6.947 Charge balance
pe = 10.118 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 34°C) = 2870
Density (g/cm³) = 0.99641
Volume (L) = 0.96998
Viscosity (mPa s) = 0.74143
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.175e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 34.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070711e+02
Total O = 5.359426e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.102e-07 1.726e-07 -6.677 -6.763 -0.086 -3.64
H+ 1.315e-07 1.130e-07 -6.881 -6.947 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12
Ca 1.521e-02
Ca+2 1.044e-02 5.114e-03 -1.981 -2.291 -0.310 -17.58
CaSO4 4.776e-03 4.796e-03 -2.321 -2.319 0.002 8.05
CaOH+ 9.054e-09 7.506e-09 -8.043 -8.125 -0.081 (0)
CaHSO4+ 5.006e-09 4.150e-09 -8.300 -8.382 -0.081 (0)
H(0) 9.522e-38
H2 4.761e-38 4.807e-38 -37.322 -37.318 0.004 28.60
O(0) 2.866e-15
O2 1.433e-15 1.447e-15 -14.844 -14.840 0.004 31.04
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.323 -113.409 -0.086 21.10
H2S 0.000e+00 0.000e+00 -113.526 -113.522 0.004 38.25
S-2 0.000e+00 0.000e+00 -118.803 -119.120 -0.317 (0)
(H2S)2 0.000e+00 0.000e+00 -228.234 -228.230 0.004 29.68
S(6) 1.521e-02
SO4-2 1.044e-02 5.014e-03 -1.981 -2.300 -0.318 15.88
CaSO4 4.776e-03 4.796e-03 -2.321 -2.319 0.002 8.05
HSO4- 8.143e-08 6.751e-08 -7.089 -7.171 -0.081 40.95
CaHSO4+ 5.006e-09 4.150e-09 -8.300 -8.382 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(307 K, 1 atm)
Anhydrite -0.13 -4.59 -4.46 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.20 -37.32 -3.12 H2
H2O(g) -1.28 -0.00 1.28 H2O
H2S(g) -112.43 -120.36 -7.92 H2S
O2(g) -11.89 -14.84 -2.95 O2
Sulfur -84.07 -79.39 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 -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.523e-02 1.469e-02
S 1.523e-02 1.469e-02
----------------------------Description of solution----------------------------
pH = 6.934 Charge balance
pe = 10.052 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 35°C) = 2907
Density (g/cm³) = 0.99607
Volume (L) = 0.97031
Viscosity (mPa s) = 0.72667
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.146e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 35.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070712e+02
Total O = 5.359437e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.186e-07 1.795e-07 -6.660 -6.746 -0.086 -3.62
H+ 1.355e-07 1.164e-07 -6.868 -6.934 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12
Ca 1.523e-02
Ca+2 1.036e-02 5.080e-03 -1.984 -2.294 -0.310 -17.58
CaSO4 4.869e-03 4.890e-03 -2.313 -2.311 0.002 8.13
CaOH+ 8.728e-09 7.237e-09 -8.059 -8.140 -0.081 (0)
CaHSO4+ 5.212e-09 4.321e-09 -8.283 -8.364 -0.081 (0)
H(0) 1.356e-37
H2 6.782e-38 6.847e-38 -37.169 -37.164 0.004 28.60
O(0) 2.878e-15
O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.10
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.821 -112.907 -0.086 21.12
H2S 0.000e+00 0.000e+00 -113.021 -113.017 0.004 38.44
S-2 0.000e+00 0.000e+00 -118.287 -118.603 -0.316 (0)
(H2S)2 0.000e+00 0.000e+00 -227.216 -227.212 0.004 29.63
S(6) 1.523e-02
SO4-2 1.036e-02 4.982e-03 -1.984 -2.303 -0.318 15.95
CaSO4 4.869e-03 4.890e-03 -2.313 -2.311 0.002 8.13
HSO4- 8.533e-08 7.075e-08 -7.069 -7.150 -0.081 40.99
CaHSO4+ 5.212e-09 4.321e-09 -8.283 -8.364 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(308 K, 1 atm)
Anhydrite -0.12 -4.60 -4.48 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -34.04 -37.16 -3.12 H2
H2O(g) -1.26 -0.00 1.26 H2O
H2S(g) -111.92 -119.84 -7.92 H2S
O2(g) -11.88 -14.84 -2.96 O2
Sulfur -83.70 -79.04 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 -0.11 -4.60 -4.49 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.525e-02 1.471e-02
S 1.525e-02 1.471e-02
----------------------------Description of solution----------------------------
pH = 6.921 Charge balance
pe = 10.016 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 36°C) = 2944
Density (g/cm³) = 0.99572
Volume (L) = 0.97066
Viscosity (mPa s) = 0.71238
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) = 36.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070713e+02
Total O = 5.359446e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.272e-07 1.866e-07 -6.644 -6.729 -0.085 -3.61
H+ 1.396e-07 1.200e-07 -6.855 -6.921 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13
Ca 1.525e-02
Ca+2 1.029e-02 5.046e-03 -1.988 -2.297 -0.309 -17.58
CaSO4 4.961e-03 4.982e-03 -2.304 -2.303 0.002 8.21
CaOH+ 8.415e-09 6.978e-09 -8.075 -8.156 -0.081 (0)
CaHSO4+ 5.423e-09 4.497e-09 -8.266 -8.347 -0.081 (0)
H(0) 1.687e-37
H2 8.437e-38 8.517e-38 -37.074 -37.070 0.004 28.60
O(0) 3.769e-15
O2 1.885e-15 1.903e-15 -14.725 -14.721 0.004 31.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.554 -112.639 -0.085 21.15
H2S 0.000e+00 0.000e+00 -112.752 -112.748 0.004 38.63
S-2 0.000e+00 0.000e+00 -118.005 -118.321 -0.316 (0)
(H2S)2 0.000e+00 0.000e+00 -226.667 -226.663 0.004 29.58
S(6) 1.525e-02
SO4-2 1.029e-02 4.949e-03 -1.988 -2.305 -0.318 16.03
CaSO4 4.961e-03 4.982e-03 -2.304 -2.303 0.002 8.21
HSO4- 8.938e-08 7.412e-08 -7.049 -7.130 -0.081 41.03
CaHSO4+ 5.423e-09 4.497e-09 -8.266 -8.347 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(309 K, 1 atm)
Anhydrite -0.11 -4.60 -4.49 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.95 -37.07 -3.12 H2
H2O(g) -1.23 -0.00 1.23 H2O
H2S(g) -111.64 -119.56 -7.92 H2S
O2(g) -11.76 -14.72 -2.96 O2
Sulfur -83.51 -78.87 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 -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.526e-02 1.472e-02
S 1.526e-02 1.472e-02
----------------------------Description of solution----------------------------
pH = 6.908 Charge balance
pe = 9.920 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 37°C) = 2979
Density (g/cm³) = 0.99536
Volume (L) = 0.97101
Viscosity (mPa s) = 0.69853
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.084e-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 = 19
Total H = 1.070713e+02
Total O = 5.359454e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.361e-07 1.940e-07 -6.627 -6.712 -0.085 -3.59
H+ 1.437e-07 1.235e-07 -6.842 -6.908 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14
Ca 1.526e-02
Ca+2 1.021e-02 5.011e-03 -1.991 -2.300 -0.309 -17.58
CaSO4 5.053e-03 5.074e-03 -2.296 -2.295 0.002 8.29
CaOH+ 8.114e-09 6.730e-09 -8.091 -8.172 -0.081 (0)
CaHSO4+ 5.639e-09 4.677e-09 -8.249 -8.330 -0.081 (0)
H(0) 2.759e-37
H2 1.380e-37 1.393e-37 -36.860 -36.856 0.004 28.60
O(0) 2.842e-15
O2 1.421e-15 1.435e-15 -14.847 -14.843 0.004 31.22
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.811 -111.896 -0.085 21.17
H2S 0.000e+00 0.000e+00 -112.006 -112.002 0.004 38.82
S-2 0.000e+00 0.000e+00 -117.247 -117.563 -0.316 (0)
(H2S)2 0.000e+00 0.000e+00 -225.167 -225.163 0.004 29.53
S(6) 1.526e-02
SO4-2 1.021e-02 4.915e-03 -1.991 -2.308 -0.317 16.09
CaSO4 5.053e-03 5.074e-03 -2.296 -2.295 0.002 8.29
HSO4- 9.360e-08 7.764e-08 -7.029 -7.110 -0.081 41.07
CaHSO4+ 5.639e-09 4.677e-09 -8.249 -8.330 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(310 K, 1 atm)
Anhydrite -0.10 -4.61 -4.51 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -33.73 -36.86 -3.12 H2
H2O(g) -1.21 -0.00 1.21 H2O
H2S(g) -110.89 -118.80 -7.92 H2S
O2(g) -11.87 -14.84 -2.97 O2
Sulfur -82.96 -78.35 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 -0.09 -4.61 -4.53 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.527e-02 1.473e-02
S 1.527e-02 1.473e-02
----------------------------Description of solution----------------------------
pH = 6.896 Charge balance
pe = -1.765 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 38°C) = 3013
Density (g/cm³) = 0.99500
Volume (L) = 0.97136
Viscosity (mPa s) = 0.68512
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.052e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 38.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 45
Total H = 1.070714e+02
Total O = 5.359461e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.452e-07 2.015e-07 -6.610 -6.696 -0.085 -3.58
H+ 1.480e-07 1.272e-07 -6.830 -6.896 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14
Ca 1.527e-02
Ca+2 1.013e-02 4.976e-03 -1.994 -2.303 -0.309 -17.58
CaSO4 5.144e-03 5.165e-03 -2.289 -2.287 0.002 8.36
CaOH+ 7.823e-09 6.490e-09 -8.107 -8.188 -0.081 (0)
CaHSO4+ 5.862e-09 4.863e-09 -8.232 -8.313 -0.081 (0)
H(0) 6.796e-14
H2 3.398e-14 3.430e-14 -13.469 -13.465 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.328 -61.324 0.004 31.28
S(-2) 7.229e-19
HS- 4.403e-19 3.618e-19 -18.356 -18.442 -0.085 21.19
H2S 2.826e-19 2.853e-19 -18.549 -18.545 0.004 39.00
S-2 1.667e-24 8.065e-25 -23.778 -24.093 -0.315 (0)
(H2S)2 5.709e-39 5.762e-39 -38.243 -38.239 0.004 29.47
S(6) 1.527e-02
SO4-2 1.013e-02 4.881e-03 -1.994 -2.311 -0.317 16.16
CaSO4 5.144e-03 5.165e-03 -2.289 -2.287 0.002 8.36
HSO4- 9.799e-08 8.129e-08 -7.009 -7.090 -0.081 41.11
CaHSO4+ 5.862e-09 4.863e-09 -8.232 -8.313 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(311 K, 1 atm)
Anhydrite -0.09 -4.61 -4.53 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -10.34 -13.46 -3.13 H2
H2O(g) -1.18 -0.00 1.18 H2O
H2S(g) -17.42 -25.34 -7.92 H2S
O2(g) -58.35 -61.32 -2.97 O2
Sulfur -12.87 -8.28 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 -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.528e-02 1.474e-02
S 1.528e-02 1.474e-02
----------------------------Description of solution----------------------------
pH = 6.883 Charge balance
pe = 10.253 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 39°C) = 3046
Density (g/cm³) = 0.99462
Volume (L) = 0.97173
Viscosity (mPa s) = 0.67212
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.019e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 39.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.070714e+02
Total O = 5.359465e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.546e-07 2.093e-07 -6.594 -6.679 -0.085 -3.57
H+ 1.523e-07 1.309e-07 -6.817 -6.883 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15
Ca 1.528e-02
Ca+2 1.005e-02 4.939e-03 -1.998 -2.306 -0.308 -17.58
CaSO4 5.234e-03 5.256e-03 -2.281 -2.279 0.002 8.44
CaOH+ 7.544e-09 6.260e-09 -8.122 -8.203 -0.081 (0)
CaHSO4+ 6.090e-09 5.053e-09 -8.215 -8.296 -0.081 (0)
H(0) 6.552e-38
H2 3.276e-38 3.307e-38 -37.485 -37.481 0.004 28.59
O(0) 2.018e-13
O2 1.009e-13 1.018e-13 -12.996 -12.992 0.004 31.34
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.530 -114.615 -0.085 21.21
H2S 0.000e+00 0.000e+00 -114.720 -114.716 0.004 39.18
S-2 0.000e+00 0.000e+00 -119.937 -120.252 -0.315 (0)
(H2S)2 0.000e+00 0.000e+00 -230.577 -230.573 0.004 29.42
S(6) 1.528e-02
SO4-2 1.005e-02 4.846e-03 -1.998 -2.315 -0.317 16.22
CaSO4 5.234e-03 5.256e-03 -2.281 -2.279 0.002 8.44
HSO4- 1.025e-07 8.509e-08 -6.989 -7.070 -0.081 41.15
CaHSO4+ 6.090e-09 5.053e-09 -8.215 -8.296 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(312 K, 1 atm)
Anhydrite -0.08 -4.62 -4.54 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -34.35 -37.48 -3.13 H2
H2O(g) -1.16 -0.00 1.16 H2O
H2S(g) -113.58 -121.50 -7.92 H2S
O2(g) -10.01 -12.99 -2.98 O2
Sulfur -85.01 -80.44 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 -0.07 -4.63 -4.56 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 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.871 Charge balance
pe = 9.728 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 40°C) = 3078
Density (g/cm³) = 0.99424
Volume (L) = 0.97210
Viscosity (mPa s) = 0.65951
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.986e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 40.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070714e+02
Total O = 5.359469e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.643e-07 2.173e-07 -6.578 -6.663 -0.085 -3.56
H+ 1.567e-07 1.347e-07 -6.805 -6.871 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16
Ca 1.529e-02
Ca+2 9.964e-03 4.902e-03 -2.002 -2.310 -0.308 -17.58
CaSO4 5.324e-03 5.346e-03 -2.274 -2.272 0.002 8.51
CaOH+ 7.275e-09 6.038e-09 -8.138 -8.219 -0.081 (0)
CaHSO4+ 6.323e-09 5.248e-09 -8.199 -8.280 -0.081 (0)
H(0) 7.728e-37
H2 3.864e-37 3.900e-37 -36.413 -36.409 0.004 28.59
O(0) 2.879e-15
O2 1.440e-15 1.453e-15 -14.842 -14.838 0.004 31.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.353 -110.438 -0.085 21.23
H2S 0.000e+00 0.000e+00 -110.540 -110.536 0.004 39.35
S-2 0.000e+00 0.000e+00 -115.746 -116.061 -0.315 (0)
(H2S)2 0.000e+00 0.000e+00 -222.208 -222.204 0.004 29.37
S(6) 1.529e-02
SO4-2 9.964e-03 4.811e-03 -2.002 -2.318 -0.316 16.27
CaSO4 5.324e-03 5.346e-03 -2.274 -2.272 0.002 8.51
HSO4- 1.073e-07 8.904e-08 -6.969 -7.050 -0.081 41.19
CaHSO4+ 6.323e-09 5.248e-09 -8.199 -8.280 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(313 K, 1 atm)
Anhydrite -0.07 -4.63 -4.56 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -33.28 -36.41 -3.13 H2
H2O(g) -1.14 -0.00 1.14 H2O
H2S(g) -109.39 -117.31 -7.92 H2S
O2(g) -11.85 -14.84 -2.98 O2
Sulfur -81.89 -77.34 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 -0.06 -4.63 -4.58 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.529e-02 1.475e-02
S 1.529e-02 1.475e-02
----------------------------Description of solution----------------------------
pH = 6.858 Charge balance
pe = 9.664 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 41°C) = 3109
Density (g/cm³) = 0.99386
Volume (L) = 0.97248
Viscosity (mPa s) = 0.64728
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.952e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 41.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.070714e+02
Total O = 5.359471e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.741e-07 2.255e-07 -6.562 -6.647 -0.085 -3.56
H+ 1.611e-07 1.386e-07 -6.793 -6.858 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16
Ca 1.529e-02
Ca+2 9.879e-03 4.865e-03 -2.005 -2.313 -0.308 -17.58
CaSO4 5.412e-03 5.434e-03 -2.267 -2.265 0.002 8.58
CaOH+ 7.016e-09 5.824e-09 -8.154 -8.235 -0.081 (0)
CaHSO4+ 6.563e-09 5.448e-09 -8.183 -8.264 -0.081 (0)
H(0) 1.088e-36
H2 5.438e-37 5.487e-37 -36.265 -36.261 0.004 28.59
O(0) 2.872e-15
O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 31.46
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.869 -109.954 -0.085 21.24
H2S 0.000e+00 0.000e+00 -110.053 -110.049 0.004 39.52
S-2 0.000e+00 0.000e+00 -115.247 -115.562 -0.314 (0)
(H2S)2 0.000e+00 0.000e+00 -221.225 -221.221 0.004 29.31
S(6) 1.529e-02
SO4-2 9.879e-03 4.775e-03 -2.005 -2.321 -0.316 16.32
CaSO4 5.412e-03 5.434e-03 -2.267 -2.265 0.002 8.58
HSO4- 1.122e-07 9.314e-08 -6.950 -7.031 -0.081 41.22
CaHSO4+ 6.563e-09 5.448e-09 -8.183 -8.264 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(314 K, 1 atm)
Anhydrite -0.06 -4.63 -4.58 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -33.13 -36.26 -3.13 H2
H2O(g) -1.12 -0.00 1.12 H2O
H2S(g) -108.90 -116.81 -7.92 H2S
O2(g) -11.85 -14.84 -2.99 O2
Sulfur -81.53 -77.00 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 -0.05 -4.64 -4.59 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.64 -4.64 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 = 6.846 Charge balance
pe = 9.600 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 42°C) = 3139
Density (g/cm³) = 0.99346
Volume (L) = 0.97287
Viscosity (mPa s) = 0.63541
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.917e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 42.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070714e+02
Total O = 5.359471e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.843e-07 2.339e-07 -6.546 -6.631 -0.085 -3.55
H+ 1.657e-07 1.425e-07 -6.781 -6.846 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17
Ca 1.529e-02
Ca+2 9.792e-03 4.827e-03 -2.009 -2.316 -0.307 -17.59
CaSO4 5.500e-03 5.522e-03 -2.260 -2.258 0.002 8.64
CaHSO4+ 6.807e-09 5.652e-09 -8.167 -8.248 -0.081 (0)
CaOH+ 6.767e-09 5.619e-09 -8.170 -8.250 -0.081 (0)
H(0) 1.533e-36
H2 7.665e-37 7.735e-37 -36.115 -36.112 0.004 28.59
O(0) 2.840e-15
O2 1.420e-15 1.433e-15 -14.848 -14.844 0.004 31.51
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.381 -109.466 -0.085 21.26
H2S 0.000e+00 0.000e+00 -109.562 -109.558 0.004 39.69
S-2 0.000e+00 0.000e+00 -114.745 -115.059 -0.314 (0)
(H2S)2 0.000e+00 0.000e+00 -220.235 -220.231 0.004 29.26
S(6) 1.529e-02
SO4-2 9.792e-03 4.738e-03 -2.009 -2.324 -0.315 16.36
CaSO4 5.500e-03 5.522e-03 -2.260 -2.258 0.002 8.64
HSO4- 1.173e-07 9.741e-08 -6.931 -7.011 -0.081 41.25
CaHSO4+ 6.807e-09 5.652e-09 -8.167 -8.248 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(315 K, 1 atm)
Anhydrite -0.05 -4.64 -4.59 CaSO4
Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -32.98 -36.11 -3.13 H2
H2O(g) -1.09 -0.00 1.09 H2O
H2S(g) -108.40 -116.31 -7.92 H2S
O2(g) -11.85 -14.84 -2.99 O2
Sulfur -81.17 -76.67 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 -0.04 -4.65 -4.61 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.65 -4.65 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 = 6.834 Charge balance
pe = 9.539 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 43°C) = 3168
Density (g/cm³) = 0.99306
Volume (L) = 0.97326
Viscosity (mPa s) = 0.62389
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.882e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 43.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070714e+02
Total O = 5.359470e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.947e-07 2.426e-07 -6.531 -6.615 -0.085 -3.55
H+ 1.703e-07 1.465e-07 -6.769 -6.834 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.18
Ca 1.529e-02
Ca+2 9.704e-03 4.788e-03 -2.013 -2.320 -0.307 -17.59
CaSO4 5.587e-03 5.609e-03 -2.253 -2.251 0.002 8.71
CaHSO4+ 7.058e-09 5.862e-09 -8.151 -8.232 -0.081 (0)
CaOH+ 6.528e-09 5.422e-09 -8.185 -8.266 -0.081 (0)
H(0) 2.125e-36
H2 1.063e-36 1.072e-36 -35.974 -35.970 0.004 28.59
O(0) 2.889e-15
O2 1.445e-15 1.458e-15 -14.840 -14.836 0.004 31.57
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.922 -109.006 -0.085 21.27
H2S 0.000e+00 0.000e+00 -109.099 -109.096 0.004 39.86
S-2 0.000e+00 0.000e+00 -114.272 -114.585 -0.313 (0)
(H2S)2 0.000e+00 0.000e+00 -219.302 -219.298 0.004 29.20
S(6) 1.529e-02
SO4-2 9.704e-03 4.701e-03 -2.013 -2.328 -0.315 16.40
CaSO4 5.587e-03 5.609e-03 -2.253 -2.251 0.002 8.71
HSO4- 1.226e-07 1.018e-07 -6.911 -6.992 -0.081 41.28
CaHSO4+ 7.058e-09 5.862e-09 -8.151 -8.232 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(316 K, 1 atm)
Anhydrite -0.04 -4.65 -4.61 CaSO4
Gypsum 0.00 -4.65 -4.65 CaSO4:2H2O
H2(g) -32.84 -35.97 -3.13 H2
H2O(g) -1.07 -0.00 1.07 H2O
H2S(g) -107.93 -115.84 -7.92 H2S
O2(g) -11.84 -14.84 -3.00 O2
Sulfur -80.83 -76.35 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 -0.03 -4.65 -4.63 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.529e-02 1.474e-02
S 1.529e-02 1.474e-02
----------------------------Description of solution----------------------------
pH = 6.822 Charge balance
pe = 9.475 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 44°C) = 3195
Density (g/cm³) = 0.99265
Volume (L) = 0.97367
Viscosity (mPa s) = 0.61271
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.846e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 44.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070714e+02
Total O = 5.359468e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.054e-07 2.515e-07 -6.515 -6.600 -0.084 -3.55
H+ 1.750e-07 1.506e-07 -6.757 -6.822 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19
Ca 1.529e-02
Ca+2 9.614e-03 4.749e-03 -2.017 -2.323 -0.306 -17.60
CaSO4 5.672e-03 5.695e-03 -2.246 -2.245 0.002 8.78
CaHSO4+ 7.314e-09 6.076e-09 -8.136 -8.216 -0.081 (0)
CaOH+ 6.297e-09 5.232e-09 -8.201 -8.281 -0.081 (0)
H(0) 2.988e-36
H2 1.494e-36 1.507e-36 -35.826 -35.822 0.004 28.59
O(0) 2.843e-15
O2 1.422e-15 1.434e-15 -14.847 -14.843 0.004 31.62
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.437 -108.522 -0.084 21.28
H2S 0.000e+00 0.000e+00 -108.612 -108.608 0.004 40.02
S-2 0.000e+00 0.000e+00 -113.774 -114.086 -0.313 (0)
(H2S)2 0.000e+00 0.000e+00 -218.319 -218.315 0.004 29.14
S(6) 1.529e-02
SO4-2 9.614e-03 4.663e-03 -2.017 -2.331 -0.314 16.44
CaSO4 5.672e-03 5.695e-03 -2.246 -2.245 0.002 8.78
HSO4- 1.281e-07 1.064e-07 -6.892 -6.973 -0.081 41.31
CaHSO4+ 7.314e-09 6.076e-09 -8.136 -8.216 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(317 K, 1 atm)
Anhydrite -0.03 -4.65 -4.63 CaSO4
Gypsum 0.00 -4.66 -4.66 CaSO4:2H2O
H2(g) -32.69 -35.82 -3.13 H2
H2O(g) -1.05 -0.00 1.05 H2O
H2S(g) -107.43 -115.34 -7.91 H2S
O2(g) -11.84 -14.84 -3.00 O2
Sulfur -80.48 -76.01 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 -0.02 -4.66 -4.64 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.853e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.528e-02 1.474e-02
S 1.528e-02 1.474e-02
----------------------------Description of solution----------------------------
pH = 6.810 Charge balance
pe = -1.694 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 45°C) = 3222
Density (g/cm³) = 0.99223
Volume (L) = 0.97408
Viscosity (mPa s) = 0.60185
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.809e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 45.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 52
Total H = 1.070714e+02
Total O = 5.359464e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.164e-07 2.606e-07 -6.500 -6.584 -0.084 -3.55
H+ 1.798e-07 1.547e-07 -6.745 -6.810 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19
Ca 1.528e-02
Ca+2 9.523e-03 4.709e-03 -2.021 -2.327 -0.306 -17.60
CaSO4 5.757e-03 5.779e-03 -2.240 -2.238 0.002 8.84
CaHSO4+ 7.575e-09 6.295e-09 -8.121 -8.201 -0.080 (0)
CaOH+ 6.075e-09 5.049e-09 -8.216 -8.297 -0.080 (0)
H(0) 6.798e-14
H2 3.399e-14 3.429e-14 -13.469 -13.465 0.004 28.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.274 -59.270 0.004 31.67
S(-2) 1.280e-19
HS- 7.643e-20 6.296e-20 -19.117 -19.201 -0.084 21.29
H2S 5.156e-20 5.202e-20 -19.288 -19.284 0.004 40.17
S-2 3.640e-25 1.774e-25 -24.439 -24.751 -0.312 (0)
(H2S)2 2.174e-40 2.193e-40 -39.663 -39.659 0.004 29.09
S(6) 1.528e-02
SO4-2 9.523e-03 4.625e-03 -2.021 -2.335 -0.314 16.47
CaSO4 5.757e-03 5.779e-03 -2.240 -2.238 0.002 8.84
HSO4- 1.338e-07 1.112e-07 -6.874 -6.954 -0.080 41.34
CaHSO4+ 7.575e-09 6.295e-09 -8.121 -8.201 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(318 K, 1 atm)
Anhydrite -0.02 -4.66 -4.64 CaSO4
Gypsum 0.00 -4.66 -4.66 CaSO4:2H2O
H2(g) -10.33 -13.46 -3.13 H2
H2O(g) -1.03 -0.00 1.03 H2O
H2S(g) -18.10 -26.01 -7.91 H2S
O2(g) -56.26 -59.27 -3.01 O2
Sulfur -13.49 -9.05 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 -0.01 -4.67 -4.66 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.67 -4.67 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 = 6.799 Charge balance
pe = 9.353 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 46°C) = 3247
Density (g/cm³) = 0.99180
Volume (L) = 0.97449
Viscosity (mPa s) = 0.59130
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.772e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.261e-09
Temperature (°C) = 46.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.070713e+02
Total O = 5.359459e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.276e-07 2.700e-07 -6.485 -6.569 -0.084 -3.55
H+ 1.847e-07 1.589e-07 -6.734 -6.799 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.20
Ca 1.527e-02
Ca+2 9.431e-03 4.669e-03 -2.025 -2.331 -0.305 -17.61
CaSO4 5.840e-03 5.863e-03 -2.234 -2.232 0.002 8.90
CaHSO4+ 7.842e-09 6.519e-09 -8.106 -8.186 -0.080 (0)
CaOH+ 5.862e-09 4.873e-09 -8.232 -8.312 -0.080 (0)
H(0) 5.737e-36
H2 2.868e-36 2.893e-36 -35.542 -35.539 0.004 28.59
O(0) 2.877e-15
O2 1.439e-15 1.451e-15 -14.842 -14.838 0.004 31.72
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.518 -107.602 -0.084 21.30
H2S 0.000e+00 0.000e+00 -107.686 -107.682 0.004 40.33
S-2 0.000e+00 0.000e+00 -112.826 -113.138 -0.312 (0)
(H2S)2 0.000e+00 0.000e+00 -216.451 -216.447 0.004 29.03
S(6) 1.527e-02
SO4-2 9.431e-03 4.587e-03 -2.025 -2.339 -0.313 16.49
CaSO4 5.840e-03 5.863e-03 -2.234 -2.232 0.002 8.90
HSO4- 1.397e-07 1.161e-07 -6.855 -6.935 -0.080 41.36
CaHSO4+ 7.842e-09 6.519e-09 -8.106 -8.186 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(319 K, 1 atm)
Anhydrite -0.01 -4.67 -4.66 CaSO4
Gypsum 0.00 -4.67 -4.67 CaSO4:2H2O
H2(g) -32.40 -35.54 -3.13 H2
H2O(g) -1.00 -0.00 1.00 H2O
H2S(g) -106.49 -114.40 -7.91 H2S
O2(g) -11.83 -14.84 -3.01 O2
Sulfur -79.80 -75.38 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 0.00 -4.68 -4.68 1.000e+00 1.984e+00 9.842e-01
Gypsum -0.00 -4.68 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.525e-02 1.580e-02
S 1.525e-02 1.580e-02
----------------------------Description of solution----------------------------
pH = 6.787 Charge balance
pe = 9.285 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 47°C) = 3269
Density (g/cm³) = 0.99137
Volume (L) = 1.04722
Viscosity (mPa s) = 0.58104
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.733e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 47.00
Electrical balance (eq) = -1.249e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.756941e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.391e-07 2.795e-07 -6.470 -6.554 -0.084 -3.55
H+ 1.897e-07 1.633e-07 -6.722 -6.787 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21
Ca 1.525e-02
Ca+2 9.332e-03 4.626e-03 -2.030 -2.335 -0.305 -17.62
CaSO4 5.917e-03 5.940e-03 -2.228 -2.226 0.002 8.96
CaHSO4+ 8.108e-09 6.743e-09 -8.091 -8.171 -0.080 (0)
CaOH+ 5.653e-09 4.701e-09 -8.248 -8.328 -0.080 (0)
H(0) 8.218e-36
H2 4.109e-36 4.144e-36 -35.386 -35.383 0.004 28.59
O(0) 2.688e-15
O2 1.344e-15 1.355e-15 -14.872 -14.868 0.004 31.77
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.000 -107.084 -0.084 21.31
H2S 0.000e+00 0.000e+00 -107.164 -107.160 0.004 40.48
S-2 0.000e+00 0.000e+00 -112.294 -112.605 -0.311 (0)
(H2S)2 0.000e+00 0.000e+00 -215.399 -215.396 0.004 28.97
S(6) 1.525e-02
SO4-2 9.332e-03 4.546e-03 -2.030 -2.342 -0.312 16.52
CaSO4 5.917e-03 5.940e-03 -2.228 -2.226 0.002 8.96
HSO4- 1.458e-07 1.212e-07 -6.836 -6.916 -0.080 41.39
CaHSO4+ 8.108e-09 6.743e-09 -8.091 -8.171 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(320 K, 1 atm)
Anhydrite 0.00 -4.68 -4.68 CaSO4
Gypsum -0.00 -4.68 -4.68 CaSO4:2H2O
H2(g) -32.25 -35.38 -3.13 H2
H2O(g) -0.98 -0.00 0.98 H2O
H2S(g) -105.96 -113.87 -7.91 H2S
O2(g) -11.85 -14.87 -3.02 O2
Sulfur -79.42 -75.02 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 0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01
Gypsum -0.01 -4.69 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.497e-02 1.551e-02
S 1.497e-02 1.551e-02
----------------------------Description of solution----------------------------
pH = 6.775 Charge balance
pe = 9.225 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 48°C) = 3246
Density (g/cm³) = 0.99089
Volume (L) = 1.04768
Viscosity (mPa s) = 0.57101
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.641e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 48.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756826e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.497e-07 2.888e-07 -6.456 -6.539 -0.083 -3.56
H+ 1.950e-07 1.680e-07 -6.710 -6.775 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22
Ca 1.497e-02
Ca+2 9.102e-03 4.535e-03 -2.041 -2.343 -0.303 -17.63
CaSO4 5.870e-03 5.892e-03 -2.231 -2.230 0.002 9.02
CaHSO4+ 8.216e-09 6.841e-09 -8.085 -8.165 -0.079 (0)
CaOH+ 5.378e-09 4.478e-09 -8.269 -8.349 -0.079 (0)
H(0) 1.136e-35
H2 5.679e-36 5.727e-36 -35.246 -35.242 0.004 28.59
O(0) 2.685e-15
O2 1.343e-15 1.354e-15 -14.872 -14.868 0.004 31.83
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.548 -106.631 -0.083 21.31
H2S 0.000e+00 0.000e+00 -106.706 -106.703 0.004 40.63
S-2 0.000e+00 0.000e+00 -111.831 -112.139 -0.309 (0)
(H2S)2 0.000e+00 0.000e+00 -214.477 -214.474 0.004 28.91
S(6) 1.497e-02
SO4-2 9.102e-03 4.458e-03 -2.041 -2.351 -0.310 16.53
CaSO4 5.870e-03 5.892e-03 -2.231 -2.230 0.002 9.02
HSO4- 1.507e-07 1.255e-07 -6.822 -6.901 -0.079 41.41
CaHSO4+ 8.216e-09 6.841e-09 -8.085 -8.165 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(321 K, 1 atm)
Anhydrite 0.00 -4.69 -4.69 CaSO4
Gypsum -0.01 -4.69 -4.68 CaSO4:2H2O
H2(g) -32.11 -35.24 -3.14 H2
H2O(g) -0.96 -0.00 0.96 H2O
H2S(g) -105.49 -113.41 -7.91 H2S
O2(g) -11.85 -14.87 -3.02 O2
Sulfur -79.09 -74.70 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 0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.848e-01
Gypsum -0.02 -4.71 -4.69 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 = 6.762 Charge balance
pe = 9.165 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 49°C) = 3223
Density (g/cm³) = 0.99041
Volume (L) = 1.04815
Viscosity (mPa s) = 0.56125
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.551e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 49.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756713e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.605e-07 2.982e-07 -6.443 -6.526 -0.082 -3.57
H+ 2.004e-07 1.728e-07 -6.698 -6.762 -0.064 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23
Ca 1.470e-02
Ca+2 8.877e-03 4.446e-03 -2.052 -2.352 -0.300 -17.65
CaSO4 5.821e-03 5.842e-03 -2.235 -2.233 0.002 9.08
CaHSO4+ 8.322e-09 6.940e-09 -8.080 -8.159 -0.079 (0)
CaOH+ 5.117e-09 4.267e-09 -8.291 -8.370 -0.079 (0)
H(0) 1.573e-35
H2 7.867e-36 7.931e-36 -35.104 -35.101 0.004 28.59
O(0) 2.657e-15
O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 31.88
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.091 -106.173 -0.082 21.32
H2S 0.000e+00 0.000e+00 -106.244 -106.241 0.004 40.78
S-2 0.000e+00 0.000e+00 -111.362 -111.668 -0.306 (0)
(H2S)2 0.000e+00 0.000e+00 -213.546 -213.542 0.004 28.84
S(6) 1.470e-02
SO4-2 8.877e-03 4.372e-03 -2.052 -2.359 -0.308 16.54
CaSO4 5.821e-03 5.842e-03 -2.235 -2.233 0.002 9.08
HSO4- 1.557e-07 1.298e-07 -6.808 -6.887 -0.079 41.43
CaHSO4+ 8.322e-09 6.940e-09 -8.080 -8.159 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(322 K, 1 atm)
Anhydrite 0.00 -4.71 -4.71 CaSO4
Gypsum -0.02 -4.71 -4.69 CaSO4:2H2O
H2(g) -31.96 -35.10 -3.14 H2
H2O(g) -0.94 -0.00 0.94 H2O
H2S(g) -105.02 -112.94 -7.91 H2S
O2(g) -11.85 -14.87 -3.03 O2
Sulfur -78.75 -74.39 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 0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.851e-01
Gypsum -0.03 -4.73 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.443e-02 1.495e-02
S 1.443e-02 1.495e-02
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = 9.136 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 3198
Density (g/cm³) = 0.98993
Volume (L) = 1.04863
Viscosity (mPa s) = 0.55177
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.463e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 50.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756602e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.715e-07 3.078e-07 -6.430 -6.512 -0.082 -3.58
H+ 2.059e-07 1.778e-07 -6.686 -6.750 -0.064 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23
Ca 1.443e-02
Ca+2 8.658e-03 4.358e-03 -2.063 -2.361 -0.298 -17.66
CaSO4 5.772e-03 5.792e-03 -2.239 -2.237 0.002 9.14
CaHSO4+ 8.428e-09 7.038e-09 -8.074 -8.153 -0.078 (0)
CaOH+ 4.870e-09 4.067e-09 -8.312 -8.391 -0.078 (0)
H(0) 1.883e-35
H2 9.417e-36 9.493e-36 -35.026 -35.023 0.003 28.59
O(0) 3.505e-15
O2 1.752e-15 1.766e-15 -14.756 -14.753 0.003 31.92
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.887 -105.969 -0.082 21.32
H2S 0.000e+00 0.000e+00 -106.035 -106.032 0.003 40.92
S-2 0.000e+00 0.000e+00 -111.147 -111.451 -0.304 (0)
(H2S)2 0.000e+00 0.000e+00 -213.121 -213.117 0.003 28.78
S(6) 1.443e-02
SO4-2 8.658e-03 4.287e-03 -2.063 -2.368 -0.305 16.55
CaSO4 5.772e-03 5.792e-03 -2.239 -2.237 0.002 9.14
HSO4- 1.609e-07 1.343e-07 -6.794 -6.872 -0.078 41.44
CaHSO4+ 8.428e-09 7.038e-09 -8.074 -8.153 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(323 K, 1 atm)
Anhydrite 0.00 -4.73 -4.73 CaSO4
Gypsum -0.03 -4.73 -4.70 CaSO4:2H2O
H2(g) -31.89 -35.02 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -104.81 -112.72 -7.91 H2S
O2(g) -11.72 -14.75 -3.03 O2
Sulfur -78.60 -74.26 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 0.00 -4.75 -4.75 1.000e+00 1.985e+00 9.853e-01
Gypsum -0.04 -4.75 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.417e-02 1.468e-02
S 1.417e-02 1.468e-02
----------------------------Description of solution----------------------------
pH = 6.738 Charge balance
pe = 9.078 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 51°C) = 3174
Density (g/cm³) = 0.98944
Volume (L) = 1.04911
Viscosity (mPa s) = 0.54254
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.378e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 51.00
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756492e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.828e-07 3.176e-07 -6.417 -6.498 -0.081 -3.59
H+ 2.116e-07 1.828e-07 -6.675 -6.738 -0.063 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24
Ca 1.417e-02
Ca+2 8.444e-03 4.271e-03 -2.073 -2.369 -0.296 -17.68
CaSO4 5.722e-03 5.742e-03 -2.242 -2.241 0.002 9.19
CaHSO4+ 8.534e-09 7.135e-09 -8.069 -8.147 -0.078 (0)
CaOH+ 4.636e-09 3.877e-09 -8.334 -8.412 -0.078 (0)
H(0) 2.582e-35
H2 1.291e-35 1.301e-35 -34.889 -34.886 0.003 28.59
O(0) 3.507e-15
O2 1.754e-15 1.767e-15 -14.756 -14.753 0.003 31.97
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.447 -105.529 -0.081 21.32
H2S 0.000e+00 0.000e+00 -105.590 -105.587 0.003 41.06
S-2 0.000e+00 0.000e+00 -110.696 -110.997 -0.302 (0)
(H2S)2 0.000e+00 0.000e+00 -212.223 -212.220 0.003 28.72
S(6) 1.417e-02
SO4-2 8.444e-03 4.204e-03 -2.073 -2.376 -0.303 16.56
CaSO4 5.722e-03 5.742e-03 -2.242 -2.241 0.002 9.19
HSO4- 1.662e-07 1.389e-07 -6.779 -6.857 -0.078 41.46
CaHSO4+ 8.534e-09 7.135e-09 -8.069 -8.147 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(324 K, 1 atm)
Anhydrite 0.00 -4.75 -4.75 CaSO4
Gypsum -0.04 -4.75 -4.71 CaSO4:2H2O
H2(g) -31.75 -34.89 -3.14 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -104.35 -112.27 -7.91 H2S
O2(g) -11.72 -14.75 -3.03 O2
Sulfur -78.28 -73.95 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 0.00 -4.76 -4.76 1.000e+00 1.986e+00 9.856e-01
Gypsum -0.05 -4.76 -4.72 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.391e-02 1.441e-02
S 1.391e-02 1.441e-02
----------------------------Description of solution----------------------------
pH = 6.726 Charge balance
pe = 8.990 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 52°C) = 3148
Density (g/cm³) = 0.98894
Volume (L) = 1.04960
Viscosity (mPa s) = 0.53357
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.294e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 52.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756385e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.943e-07 3.277e-07 -6.404 -6.485 -0.080 -3.60
H+ 2.173e-07 1.879e-07 -6.663 -6.726 -0.063 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25
Ca 1.391e-02
Ca+2 8.235e-03 4.186e-03 -2.084 -2.378 -0.294 -17.69
CaSO4 5.671e-03 5.691e-03 -2.246 -2.245 0.001 9.25
CaHSO4+ 8.638e-09 7.232e-09 -8.064 -8.141 -0.077 (0)
CaOH+ 4.415e-09 3.696e-09 -8.355 -8.432 -0.077 (0)
H(0) 4.067e-35
H2 2.033e-35 2.049e-35 -34.692 -34.688 0.003 28.59
O(0) 2.647e-15
O2 1.323e-15 1.334e-15 -14.878 -14.875 0.003 32.02
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -104.766 -104.847 -0.080 21.32
H2S 0.000e+00 0.000e+00 -104.903 -104.900 0.003 41.20
S-2 0.000e+00 0.000e+00 -110.003 -110.302 -0.299 (0)
(H2S)2 0.000e+00 0.000e+00 -210.842 -210.839 0.003 28.65
S(6) 1.391e-02
SO4-2 8.234e-03 4.122e-03 -2.084 -2.385 -0.301 16.56
CaSO4 5.671e-03 5.691e-03 -2.246 -2.245 0.001 9.25
HSO4- 1.716e-07 1.437e-07 -6.765 -6.843 -0.077 41.47
CaHSO4+ 8.638e-09 7.232e-09 -8.064 -8.141 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(325 K, 1 atm)
Anhydrite 0.00 -4.76 -4.76 CaSO4
Gypsum -0.05 -4.76 -4.72 CaSO4:2H2O
H2(g) -31.55 -34.69 -3.14 H2
H2O(g) -0.87 -0.00 0.87 H2O
H2S(g) -103.66 -111.57 -7.91 H2S
O2(g) -11.84 -14.87 -3.04 O2
Sulfur -77.77 -73.47 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 0.00 -4.78 -4.78 1.000e+00 1.986e+00 9.859e-01
Gypsum -0.06 -4.78 -4.73 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.365e-02 1.414e-02
S 1.365e-02 1.414e-02
----------------------------Description of solution----------------------------
pH = 6.714 Charge balance
pe = 8.932 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 53°C) = 3123
Density (g/cm³) = 0.98843
Volume (L) = 1.05010
Viscosity (mPa s) = 0.52484
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.212e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 53.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756279e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.060e-07 3.379e-07 -6.391 -6.471 -0.080 -3.61
H+ 2.231e-07 1.931e-07 -6.652 -6.714 -0.063 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26
Ca 1.365e-02
Ca+2 8.030e-03 4.103e-03 -2.095 -2.387 -0.292 -17.71
CaSO4 5.620e-03 5.639e-03 -2.250 -2.249 0.001 9.30
CaHSO4+ 8.742e-09 7.329e-09 -8.058 -8.135 -0.077 (0)
CaOH+ 4.205e-09 3.525e-09 -8.376 -8.453 -0.077 (0)
H(0) 5.546e-35
H2 2.773e-35 2.794e-35 -34.557 -34.554 0.003 28.59
O(0) 2.651e-15
O2 1.326e-15 1.336e-15 -14.878 -14.874 0.003 32.07
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -104.334 -104.414 -0.080 21.32
H2S 0.000e+00 0.000e+00 -104.466 -104.463 0.003 41.34
S-2 0.000e+00 0.000e+00 -109.559 -109.856 -0.297 (0)
(H2S)2 0.000e+00 0.000e+00 -209.961 -209.958 0.003 28.59
S(6) 1.365e-02
SO4-2 8.030e-03 4.041e-03 -2.095 -2.394 -0.298 16.55
CaSO4 5.620e-03 5.639e-03 -2.250 -2.249 0.001 9.30
HSO4- 1.772e-07 1.486e-07 -6.751 -6.828 -0.077 41.49
CaHSO4+ 8.742e-09 7.329e-09 -8.058 -8.135 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(326 K, 1 atm)
Anhydrite 0.00 -4.78 -4.78 CaSO4
Gypsum -0.06 -4.78 -4.73 CaSO4:2H2O
H2(g) -31.42 -34.55 -3.14 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -103.21 -111.13 -7.91 H2S
O2(g) -11.83 -14.87 -3.04 O2
Sulfur -77.45 -73.17 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 -4.80 -4.80 1.000e+00 1.986e+00 9.861e-01
Gypsum -0.06 -4.80 -4.73 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.340e-02 1.388e-02
S 1.340e-02 1.388e-02
----------------------------Description of solution----------------------------
pH = 6.702 Charge balance
pe = 8.875 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 54°C) = 3096
Density (g/cm³) = 0.98793
Volume (L) = 1.05061
Viscosity (mPa s) = 0.51634
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.132e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 54.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.150124e+02
Total O = 5.756175e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.180e-07 3.484e-07 -6.379 -6.458 -0.079 -3.63
H+ 2.290e-07 1.984e-07 -6.640 -6.702 -0.062 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27
Ca 1.340e-02
Ca+2 7.831e-03 4.021e-03 -2.106 -2.396 -0.289 -17.73
CaSO4 5.569e-03 5.587e-03 -2.254 -2.253 0.001 9.36
CaHSO4+ 8.844e-09 7.425e-09 -8.053 -8.129 -0.076 (0)
CaOH+ 4.005e-09 3.362e-09 -8.397 -8.473 -0.076 (0)
H(0) 7.547e-35
H2 3.774e-35 3.801e-35 -34.423 -34.420 0.003 28.59
O(0) 2.655e-15
O2 1.328e-15 1.337e-15 -14.877 -14.874 0.003 32.11
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.906 -103.985 -0.079 21.31
H2S 0.000e+00 0.000e+00 -104.032 -104.029 0.003 41.47
S-2 0.000e+00 0.000e+00 -109.120 -109.414 -0.295 (0)
(H2S)2 0.000e+00 0.000e+00 -209.086 -209.083 0.003 28.52
S(6) 1.340e-02
SO4-2 7.831e-03 3.962e-03 -2.106 -2.402 -0.296 16.55
CaSO4 5.569e-03 5.587e-03 -2.254 -2.253 0.001 9.36
HSO4- 1.830e-07 1.536e-07 -6.738 -6.814 -0.076 41.50
CaHSO4+ 8.844e-09 7.425e-09 -8.053 -8.129 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(327 K, 1 atm)
Anhydrite 0.00 -4.80 -4.80 CaSO4
Gypsum -0.06 -4.80 -4.73 CaSO4:2H2O
H2(g) -31.28 -34.42 -3.14 H2
H2O(g) -0.83 -0.00 0.83 H2O
H2S(g) -102.77 -110.69 -7.91 H2S
O2(g) -11.83 -14.87 -3.05 O2
Sulfur -77.14 -72.87 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 -4.82 -4.82 1.000e+00 1.986e+00 9.864e-01
Gypsum -0.07 -4.82 -4.74 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.315e-02 1.363e-02
S 1.315e-02 1.363e-02
----------------------------Description of solution----------------------------
pH = 6.691 Charge balance
pe = 8.819 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 55°C) = 3070
Density (g/cm³) = 0.98741
Volume (L) = 1.05112
Viscosity (mPa s) = 0.50806
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.054e-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 = 5.756072e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.301e-07 3.591e-07 -6.366 -6.445 -0.078 -3.65
H+ 2.350e-07 2.038e-07 -6.629 -6.691 -0.062 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28
Ca 1.315e-02
Ca+2 7.636e-03 3.940e-03 -2.117 -2.404 -0.287 -17.74
CaSO4 5.517e-03 5.534e-03 -2.258 -2.257 0.001 9.41
CaHSO4+ 8.946e-09 7.520e-09 -8.048 -8.124 -0.075 (0)
CaOH+ 3.816e-09 3.208e-09 -8.418 -8.494 -0.075 (0)
H(0) 1.026e-34
H2 5.130e-35 5.166e-35 -34.290 -34.287 0.003 28.58
O(0) 2.652e-15
O2 1.326e-15 1.336e-15 -14.877 -14.874 0.003 32.16
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.479 -103.557 -0.078 21.31
H2S 0.000e+00 0.000e+00 -103.599 -103.596 0.003 41.61
S-2 0.000e+00 0.000e+00 -108.681 -108.973 -0.292 (0)
(H2S)2 0.000e+00 0.000e+00 -208.214 -208.210 0.003 28.46
S(6) 1.315e-02
SO4-2 7.636e-03 3.884e-03 -2.117 -2.411 -0.294 16.54
CaSO4 5.517e-03 5.534e-03 -2.258 -2.257 0.001 9.41
HSO4- 1.888e-07 1.587e-07 -6.724 -6.799 -0.075 41.51
CaHSO4+ 8.946e-09 7.520e-09 -8.048 -8.124 -0.075 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(328 K, 1 atm)
Anhydrite 0.00 -4.82 -4.82 CaSO4
Gypsum -0.07 -4.82 -4.74 CaSO4:2H2O
H2(g) -31.15 -34.29 -3.14 H2
H2O(g) -0.81 -0.00 0.81 H2O
H2S(g) -102.33 -110.25 -7.92 H2S
O2(g) -11.83 -14.87 -3.05 O2
Sulfur -76.82 -72.58 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 -4.83 -4.83 1.000e+00 1.987e+00 9.866e-01
Gypsum -0.08 -4.83 -4.75 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.291e-02 1.338e-02
S 1.291e-02 1.338e-02
----------------------------Description of solution----------------------------
pH = 6.679 Charge balance
pe = 8.793 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 56°C) = 3043
Density (g/cm³) = 0.98689
Volume (L) = 1.05164
Viscosity (mPa s) = 0.50001
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.978e-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 = 5.755972e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.425e-07 3.700e-07 -6.354 -6.432 -0.078 -3.66
H+ 2.411e-07 2.092e-07 -6.618 -6.679 -0.062 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.29
Ca 1.291e-02
Ca+2 7.446e-03 3.861e-03 -2.128 -2.413 -0.285 -17.76
CaSO4 5.464e-03 5.481e-03 -2.262 -2.261 0.001 9.46
CaHSO4+ 9.046e-09 7.615e-09 -8.044 -8.118 -0.075 (0)
CaOH+ 3.637e-09 3.061e-09 -8.439 -8.514 -0.075 (0)
H(0) 1.209e-34
H2 6.046e-35 6.087e-35 -34.219 -34.216 0.003 28.58
O(0) 3.508e-15
O2 1.754e-15 1.766e-15 -14.756 -14.753 0.003 32.20
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.299 -103.376 -0.078 21.30
H2S 0.000e+00 0.000e+00 -103.413 -103.410 0.003 41.74
S-2 0.000e+00 0.000e+00 -108.490 -108.780 -0.290 (0)
(H2S)2 0.000e+00 0.000e+00 -207.836 -207.833 0.003 28.39
S(6) 1.291e-02
SO4-2 7.446e-03 3.807e-03 -2.128 -2.419 -0.291 16.52
CaSO4 5.464e-03 5.481e-03 -2.262 -2.261 0.001 9.46
HSO4- 1.949e-07 1.640e-07 -6.710 -6.785 -0.075 41.52
CaHSO4+ 9.046e-09 7.615e-09 -8.044 -8.118 -0.075 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(329 K, 1 atm)
Anhydrite 0.00 -4.83 -4.83 CaSO4
Gypsum -0.08 -4.83 -4.75 CaSO4:2H2O
H2(g) -31.08 -34.22 -3.14 H2
H2O(g) -0.79 -0.00 0.79 H2O
H2S(g) -102.14 -110.06 -7.92 H2S
O2(g) -11.70 -14.75 -3.05 O2
Sulfur -76.69 -72.47 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 -4.85 -4.85 1.000e+00 1.987e+00 9.869e-01
Gypsum -0.09 -4.85 -4.76 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.267e-02 1.313e-02
S 1.267e-02 1.313e-02
----------------------------Description of solution----------------------------
pH = 6.668 Charge balance
pe = 8.664 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 57°C) = 3015
Density (g/cm³) = 0.98636
Volume (L) = 1.05217
Viscosity (mPa s) = 0.49216
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.904e-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 = 5.755873e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.552e-07 3.812e-07 -6.342 -6.419 -0.077 -3.68
H+ 2.473e-07 2.148e-07 -6.607 -6.668 -0.061 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.30
Ca 1.267e-02
Ca+2 7.260e-03 3.783e-03 -2.139 -2.422 -0.283 -17.78
CaSO4 5.411e-03 5.427e-03 -2.267 -2.265 0.001 9.51
CaHSO4+ 9.146e-09 7.708e-09 -8.039 -8.113 -0.074 (0)
CaOH+ 3.467e-09 2.922e-09 -8.460 -8.534 -0.074 (0)
H(0) 2.285e-34
H2 1.142e-34 1.150e-34 -33.942 -33.939 0.003 28.58
O(0) 1.797e-15
O2 8.986e-16 9.047e-16 -15.046 -15.044 0.003 32.25
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.298 -102.376 -0.077 21.30
H2S 0.000e+00 0.000e+00 -102.407 -102.404 0.003 41.86
S-2 0.000e+00 0.000e+00 -107.478 -107.766 -0.288 (0)
(H2S)2 0.000e+00 0.000e+00 -205.817 -205.814 0.003 28.32
S(6) 1.267e-02
SO4-2 7.260e-03 3.732e-03 -2.139 -2.428 -0.289 16.51
CaSO4 5.411e-03 5.427e-03 -2.267 -2.265 0.001 9.51
HSO4- 2.011e-07 1.695e-07 -6.697 -6.771 -0.074 41.53
CaHSO4+ 9.146e-09 7.708e-09 -8.039 -8.113 -0.074 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(330 K, 1 atm)
Anhydrite 0.00 -4.85 -4.85 CaSO4
Gypsum -0.09 -4.85 -4.76 CaSO4:2H2O
H2(g) -30.80 -33.94 -3.14 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -101.13 -109.04 -7.92 H2S
O2(g) -11.99 -15.04 -3.06 O2
Sulfur -75.95 -71.74 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 -4.87 -4.87 1.000e+00 1.987e+00 9.871e-01
Gypsum -0.10 -4.87 -4.77 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.244e-02 1.288e-02
S 1.244e-02 1.288e-02
----------------------------Description of solution----------------------------
pH = 6.657 Charge balance
pe = 8.652 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 58°C) = 2987
Density (g/cm³) = 0.98583
Volume (L) = 1.05270
Viscosity (mPa s) = 0.48452
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.832e-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 = 14
Total H = 1.150124e+02
Total O = 5.755776e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.681e-07 3.925e-07 -6.330 -6.406 -0.076 -3.70
H+ 2.535e-07 2.205e-07 -6.596 -6.657 -0.061 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.31
Ca 1.244e-02
Ca+2 7.079e-03 3.707e-03 -2.150 -2.431 -0.281 -17.80
CaSO4 5.358e-03 5.374e-03 -2.271 -2.270 0.001 9.56
CaHSO4+ 9.244e-09 7.801e-09 -8.034 -8.108 -0.074 (0)
CaOH+ 3.306e-09 2.790e-09 -8.481 -8.554 -0.074 (0)
H(0) 2.520e-34
H2 1.260e-34 1.268e-34 -33.900 -33.897 0.003 28.58
O(0) 2.690e-15
O2 1.345e-15 1.354e-15 -14.871 -14.869 0.003 32.29
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.233 -102.309 -0.076 21.29
H2S 0.000e+00 0.000e+00 -102.336 -102.333 0.003 41.99
S-2 0.000e+00 0.000e+00 -107.401 -107.687 -0.286 (0)
(H2S)2 0.000e+00 0.000e+00 -205.668 -205.665 0.003 28.25
S(6) 1.244e-02
SO4-2 7.079e-03 3.658e-03 -2.150 -2.437 -0.287 16.48
CaSO4 5.358e-03 5.374e-03 -2.271 -2.270 0.001 9.56
HSO4- 2.074e-07 1.750e-07 -6.683 -6.757 -0.074 41.54
CaHSO4+ 9.244e-09 7.801e-09 -8.034 -8.108 -0.074 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(331 K, 1 atm)
Anhydrite 0.00 -4.87 -4.87 CaSO4
Gypsum -0.10 -4.87 -4.77 CaSO4:2H2O
H2(g) -30.76 -33.90 -3.14 H2
H2O(g) -0.75 -0.00 0.75 H2O
H2S(g) -101.05 -108.97 -7.92 H2S
O2(g) -11.81 -14.87 -3.06 O2
Sulfur -75.90 -71.71 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 -4.89 -4.89 1.000e+00 1.987e+00 9.874e-01
Gypsum -0.11 -4.89 -4.78 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.221e-02 1.265e-02
S 1.221e-02 1.265e-02
----------------------------Description of solution----------------------------
pH = 6.646 Charge balance
pe = 8.597 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 59°C) = 2959
Density (g/cm³) = 0.98530
Volume (L) = 1.05324
Viscosity (mPa s) = 0.47707
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.761e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 59.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755680e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.812e-07 4.041e-07 -6.318 -6.393 -0.076 -3.73
H+ 2.599e-07 2.262e-07 -6.585 -6.646 -0.060 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.31
Ca 1.221e-02
Ca+2 6.902e-03 3.632e-03 -2.161 -2.440 -0.279 -17.83
CaSO4 5.304e-03 5.319e-03 -2.275 -2.274 0.001 9.60
CaHSO4+ 9.341e-09 7.894e-09 -8.030 -8.103 -0.073 (0)
CaOH+ 3.153e-09 2.664e-09 -8.501 -8.574 -0.073 (0)
H(0) 3.400e-34
H2 1.700e-34 1.711e-34 -33.770 -33.767 0.003 28.58
O(0) 2.676e-15
O2 1.338e-15 1.347e-15 -14.873 -14.871 0.003 32.34
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.816 -101.892 -0.076 21.28
H2S 0.000e+00 0.000e+00 -101.913 -101.910 0.003 42.11
S-2 0.000e+00 0.000e+00 -106.973 -107.257 -0.283 (0)
(H2S)2 0.000e+00 0.000e+00 -204.817 -204.814 0.003 28.18
S(6) 1.221e-02
SO4-2 6.902e-03 3.585e-03 -2.161 -2.445 -0.284 16.46
CaSO4 5.304e-03 5.319e-03 -2.275 -2.274 0.001 9.60
HSO4- 2.139e-07 1.808e-07 -6.670 -6.743 -0.073 41.54
CaHSO4+ 9.341e-09 7.894e-09 -8.030 -8.103 -0.073 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(332 K, 1 atm)
Anhydrite 0.00 -4.89 -4.89 CaSO4
Gypsum -0.11 -4.89 -4.78 CaSO4:2H2O
H2(g) -30.63 -33.77 -3.14 H2
H2O(g) -0.73 -0.00 0.73 H2O
H2S(g) -100.62 -108.54 -7.92 H2S
O2(g) -11.81 -14.87 -3.06 O2
Sulfur -75.59 -71.43 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 -4.90 -4.90 1.000e+00 1.988e+00 9.876e-01
Gypsum -0.12 -4.90 -4.79 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.198e-02 1.241e-02
S 1.198e-02 1.241e-02
----------------------------Description of solution----------------------------
pH = 6.634 Charge balance
pe = 8.543 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 60°C) = 2931
Density (g/cm³) = 0.98475
Volume (L) = 1.05379
Viscosity (mPa s) = 0.46980
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.692e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 60.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755586e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.945e-07 4.160e-07 -6.306 -6.381 -0.075 -3.75
H+ 2.664e-07 2.320e-07 -6.575 -6.634 -0.060 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.32
Ca 1.198e-02
Ca+2 6.729e-03 3.559e-03 -2.172 -2.449 -0.277 -17.85
CaSO4 5.250e-03 5.265e-03 -2.280 -2.279 0.001 9.65
CaHSO4+ 9.436e-09 7.985e-09 -8.025 -8.098 -0.073 (0)
CaOH+ 3.007e-09 2.545e-09 -8.522 -8.594 -0.073 (0)
H(0) 4.553e-34
H2 2.277e-34 2.291e-34 -33.643 -33.640 0.003 28.58
O(0) 2.693e-15
O2 1.346e-15 1.355e-15 -14.871 -14.868 0.003 32.38
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.412 -101.487 -0.075 21.27
H2S 0.000e+00 0.000e+00 -101.503 -101.501 0.003 42.24
S-2 0.000e+00 0.000e+00 -106.558 -106.839 -0.281 (0)
(H2S)2 0.000e+00 0.000e+00 -203.991 -203.989 0.003 28.10
S(6) 1.198e-02
SO4-2 6.729e-03 3.514e-03 -2.172 -2.454 -0.282 16.43
CaSO4 5.250e-03 5.265e-03 -2.280 -2.279 0.001 9.65
HSO4- 2.206e-07 1.866e-07 -6.656 -6.729 -0.073 41.55
CaHSO4+ 9.436e-09 7.985e-09 -8.025 -8.098 -0.073 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(333 K, 1 atm)
Anhydrite 0.00 -4.90 -4.90 CaSO4
Gypsum -0.12 -4.90 -4.79 CaSO4:2H2O
H2(g) -30.50 -33.64 -3.14 H2
H2O(g) -0.71 -0.00 0.71 H2O
H2S(g) -100.20 -108.12 -7.92 H2S
O2(g) -11.80 -14.87 -3.06 O2
Sulfur -75.30 -71.15 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 -4.92 -4.92 1.000e+00 1.988e+00 9.878e-01
Gypsum -0.12 -4.92 -4.80 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.176e-02 1.218e-02
S 1.176e-02 1.218e-02
----------------------------Description of solution----------------------------
pH = 6.624 Charge balance
pe = 8.488 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 61°C) = 2902
Density (g/cm³) = 0.98421
Volume (L) = 1.05434
Viscosity (mPa s) = 0.46273
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.624e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 61.00
Electrical balance (eq) = -1.215e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755494e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.081e-07 4.280e-07 -6.294 -6.369 -0.074 -3.78
H+ 2.729e-07 2.379e-07 -6.564 -6.624 -0.060 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.33
Ca 1.176e-02
Ca+2 6.561e-03 3.486e-03 -2.183 -2.458 -0.275 -17.87
CaSO4 5.196e-03 5.210e-03 -2.284 -2.283 0.001 9.70
CaHSO4+ 9.530e-09 8.075e-09 -8.021 -8.093 -0.072 (0)
CaOH+ 2.869e-09 2.431e-09 -8.542 -8.614 -0.072 (0)
H(0) 6.113e-34
H2 3.057e-34 3.075e-34 -33.515 -33.512 0.003 28.58
O(0) 2.683e-15
O2 1.341e-15 1.349e-15 -14.872 -14.870 0.003 32.42
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.004 -101.078 -0.074 21.26
H2S 0.000e+00 0.000e+00 -101.088 -101.086 0.003 42.36
S-2 0.000e+00 0.000e+00 -106.138 -106.417 -0.279 (0)
(H2S)2 0.000e+00 0.000e+00 -203.156 -203.153 0.003 28.03
S(6) 1.176e-02
SO4-2 6.560e-03 3.443e-03 -2.183 -2.463 -0.280 16.40
CaSO4 5.196e-03 5.210e-03 -2.284 -2.283 0.001 9.70
HSO4- 2.274e-07 1.927e-07 -6.643 -6.715 -0.072 41.55
CaHSO4+ 9.530e-09 8.075e-09 -8.021 -8.093 -0.072 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(334 K, 1 atm)
Anhydrite 0.00 -4.92 -4.92 CaSO4
Gypsum -0.12 -4.92 -4.80 CaSO4:2H2O
H2(g) -30.37 -33.51 -3.14 H2
H2O(g) -0.69 -0.00 0.69 H2O
H2S(g) -99.78 -107.70 -7.92 H2S
O2(g) -11.80 -14.87 -3.07 O2
Sulfur -74.99 -70.86 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 -4.94 -4.94 1.000e+00 1.988e+00 9.880e-01
Gypsum -0.13 -4.94 -4.81 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.154e-02 1.195e-02
S 1.154e-02 1.195e-02
----------------------------Description of solution----------------------------
pH = 6.613 Charge balance
pe = 8.434 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 62°C) = 2873
Density (g/cm³) = 0.98365
Volume (L) = 1.05490
Viscosity (mPa s) = 0.45582
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.558e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 62.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755403e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.220e-07 4.403e-07 -6.282 -6.356 -0.074 -3.80
H+ 2.796e-07 2.439e-07 -6.554 -6.613 -0.059 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.34
Ca 1.154e-02
Ca+2 6.396e-03 3.415e-03 -2.194 -2.467 -0.272 -17.89
CaSO4 5.141e-03 5.154e-03 -2.289 -2.288 0.001 9.74
CaHSO4+ 9.623e-09 8.164e-09 -8.017 -8.088 -0.071 (0)
CaOH+ 2.738e-09 2.323e-09 -8.563 -8.634 -0.071 (0)
H(0) 8.177e-34
H2 4.089e-34 4.113e-34 -33.388 -33.386 0.003 28.58
O(0) 2.681e-15
O2 1.340e-15 1.348e-15 -14.873 -14.870 0.003 32.47
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.601 -100.675 -0.074 21.24
H2S 0.000e+00 0.000e+00 -100.680 -100.677 0.003 42.48
S-2 0.000e+00 0.000e+00 -105.724 -106.001 -0.277 (0)
(H2S)2 0.000e+00 0.000e+00 -202.332 -202.330 0.003 27.96
S(6) 1.154e-02
SO4-2 6.396e-03 3.374e-03 -2.194 -2.472 -0.278 16.37
CaSO4 5.141e-03 5.154e-03 -2.289 -2.288 0.001 9.74
HSO4- 2.344e-07 1.988e-07 -6.630 -6.702 -0.071 41.56
CaHSO4+ 9.623e-09 8.164e-09 -8.017 -8.088 -0.071 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(335 K, 1 atm)
Anhydrite 0.00 -4.94 -4.94 CaSO4
Gypsum -0.13 -4.94 -4.81 CaSO4:2H2O
H2(g) -30.25 -33.39 -3.14 H2
H2O(g) -0.67 -0.00 0.67 H2O
H2S(g) -99.37 -107.29 -7.92 H2S
O2(g) -11.80 -14.87 -3.07 O2
Sulfur -74.70 -70.58 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 -4.96 -4.96 1.000e+00 1.988e+00 9.883e-01
Gypsum -0.14 -4.96 -4.82 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.132e-02 1.173e-02
S 1.132e-02 1.173e-02
----------------------------Description of solution----------------------------
pH = 6.602 Charge balance
pe = 8.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 63°C) = 2843
Density (g/cm³) = 0.98309
Volume (L) = 1.05547
Viscosity (mPa s) = 0.44909
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.494e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 63.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755314e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.360e-07 4.529e-07 -6.271 -6.344 -0.073 -3.83
H+ 2.863e-07 2.500e-07 -6.543 -6.602 -0.059 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.35
Ca 1.132e-02
Ca+2 6.236e-03 3.346e-03 -2.205 -2.475 -0.270 -17.92
CaSO4 5.086e-03 5.099e-03 -2.294 -2.293 0.001 9.78
CaHSO4+ 9.714e-09 8.252e-09 -8.013 -8.083 -0.071 (0)
CaOH+ 2.613e-09 2.220e-09 -8.583 -8.654 -0.071 (0)
H(0) 1.092e-33
H2 5.458e-34 5.489e-34 -33.263 -33.260 0.002 28.58
O(0) 2.678e-15
O2 1.339e-15 1.347e-15 -14.873 -14.871 0.002 32.51
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.201 -100.274 -0.073 21.23
H2S 0.000e+00 0.000e+00 -100.274 -100.271 0.002 42.59
S-2 0.000e+00 0.000e+00 -105.313 -105.588 -0.274 (0)
(H2S)2 0.000e+00 0.000e+00 -201.515 -201.512 0.002 27.88
S(6) 1.132e-02
SO4-2 6.235e-03 3.307e-03 -2.205 -2.481 -0.275 16.33
CaSO4 5.086e-03 5.099e-03 -2.294 -2.293 0.001 9.78
HSO4- 2.415e-07 2.052e-07 -6.617 -6.688 -0.071 41.56
CaHSO4+ 9.714e-09 8.252e-09 -8.013 -8.083 -0.071 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite 0.00 -4.96 -4.96 CaSO4
Gypsum -0.14 -4.96 -4.82 CaSO4:2H2O
H2(g) -30.12 -33.26 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -98.95 -106.88 -7.92 H2S
O2(g) -11.80 -14.87 -3.07 O2
Sulfur -74.40 -70.31 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 -4.97 -4.97 1.000e+00 1.988e+00 9.885e-01
Gypsum -0.15 -4.97 -4.83 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.111e-02 1.151e-02
S 1.111e-02 1.151e-02
----------------------------Description of solution----------------------------
pH = 6.591 Charge balance
pe = 8.328 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 64°C) = 2814
Density (g/cm³) = 0.98253
Volume (L) = 1.05605
Viscosity (mPa s) = 0.44252
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.432e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 64.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755226e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.504e-07 4.657e-07 -6.259 -6.332 -0.073 -3.86
H+ 2.931e-07 2.562e-07 -6.533 -6.591 -0.058 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.36
Ca 1.111e-02
Ca+2 6.079e-03 3.277e-03 -2.216 -2.484 -0.268 -17.94
CaSO4 5.031e-03 5.043e-03 -2.298 -2.297 0.001 9.83
CaHSO4+ 9.804e-09 8.339e-09 -8.009 -8.079 -0.070 (0)
CaOH+ 2.495e-09 2.122e-09 -8.603 -8.673 -0.070 (0)
H(0) 1.451e-33
H2 7.254e-34 7.294e-34 -33.139 -33.137 0.002 28.58
O(0) 2.687e-15
O2 1.343e-15 1.351e-15 -14.872 -14.869 0.002 32.55
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.808 -99.881 -0.073 21.22
H2S 0.000e+00 0.000e+00 -99.875 -99.872 0.002 42.71
S-2 0.000e+00 0.000e+00 -104.909 -105.182 -0.272 (0)
(H2S)2 0.000e+00 0.000e+00 -200.712 -200.709 0.002 27.81
S(6) 1.111e-02
SO4-2 6.079e-03 3.240e-03 -2.216 -2.489 -0.273 16.29
CaSO4 5.031e-03 5.043e-03 -2.298 -2.297 0.001 9.83
HSO4- 2.488e-07 2.116e-07 -6.604 -6.674 -0.070 41.56
CaHSO4+ 9.804e-09 8.339e-09 -8.009 -8.079 -0.070 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(337 K, 1 atm)
Anhydrite 0.00 -4.97 -4.97 CaSO4
Gypsum -0.15 -4.97 -4.83 CaSO4:2H2O
H2(g) -30.00 -33.14 -3.14 H2
H2O(g) -0.63 -0.00 0.63 H2O
H2S(g) -98.55 -106.47 -7.92 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -74.11 -70.03 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 -4.99 -4.99 1.000e+00 1.989e+00 9.887e-01
Gypsum -0.16 -4.99 -4.84 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.090e-02 1.129e-02
S 1.090e-02 1.129e-02
----------------------------Description of solution----------------------------
pH = 6.581 Charge balance
pe = 8.274 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 65°C) = 2784
Density (g/cm³) = 0.98196
Volume (L) = 1.05663
Viscosity (mPa s) = 0.43612
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.370e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 65.00
Electrical balance (eq) = -1.214e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755139e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.650e-07 4.787e-07 -6.248 -6.320 -0.072 -3.89
H+ 3.000e-07 2.625e-07 -6.523 -6.581 -0.058 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37
Ca 1.090e-02
Ca+2 5.926e-03 3.210e-03 -2.227 -2.493 -0.266 -17.97
CaSO4 4.975e-03 4.987e-03 -2.303 -2.302 0.001 9.87
CaHSO4+ 9.892e-09 8.425e-09 -8.005 -8.074 -0.070 (0)
CaOH+ 2.383e-09 2.029e-09 -8.623 -8.693 -0.070 (0)
H(0) 1.929e-33
H2 9.645e-34 9.698e-34 -33.016 -33.013 0.002 28.58
O(0) 2.681e-15
O2 1.341e-15 1.348e-15 -14.873 -14.870 0.002 32.59
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.414 -99.486 -0.072 21.20
H2S 0.000e+00 0.000e+00 -99.475 -99.472 0.002 42.82
S-2 0.000e+00 0.000e+00 -104.504 -104.774 -0.270 (0)
(H2S)2 0.000e+00 0.000e+00 -199.906 -199.903 0.002 27.73
S(6) 1.090e-02
SO4-2 5.926e-03 3.174e-03 -2.227 -2.498 -0.271 16.24
CaSO4 4.975e-03 4.987e-03 -2.303 -2.302 0.001 9.87
HSO4- 2.563e-07 2.183e-07 -6.591 -6.661 -0.070 41.56
CaHSO4+ 9.892e-09 8.425e-09 -8.005 -8.074 -0.070 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(338 K, 1 atm)
Anhydrite 0.00 -4.99 -4.99 CaSO4
Gypsum -0.16 -4.99 -4.84 CaSO4:2H2O
H2(g) -29.88 -33.01 -3.14 H2
H2O(g) -0.61 -0.00 0.61 H2O
H2S(g) -98.14 -106.07 -7.92 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.82 -69.76 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 -5.01 -5.01 1.000e+00 1.989e+00 9.889e-01
Gypsum -0.16 -5.01 -4.85 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.070e-02 1.108e-02
S 1.070e-02 1.108e-02
----------------------------Description of solution----------------------------
pH = 6.571 Charge balance
pe = 8.222 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 66°C) = 2754
Density (g/cm³) = 0.98139
Volume (L) = 1.05722
Viscosity (mPa s) = 0.42986
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.311e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 66.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.755055e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.798e-07 4.920e-07 -6.237 -6.308 -0.071 -3.92
H+ 3.070e-07 2.688e-07 -6.513 -6.571 -0.058 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38
Ca 1.070e-02
Ca+2 5.777e-03 3.144e-03 -2.238 -2.502 -0.264 -18.00
CaSO4 4.920e-03 4.931e-03 -2.308 -2.307 0.001 9.91
CaHSO4+ 9.979e-09 8.510e-09 -8.001 -8.070 -0.069 (0)
CaOH+ 2.276e-09 1.941e-09 -8.643 -8.712 -0.069 (0)
H(0) 2.560e-33
H2 1.280e-33 1.287e-33 -32.893 -32.890 0.002 28.58
O(0) 2.675e-15
O2 1.337e-15 1.344e-15 -14.874 -14.871 0.002 32.63
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.023 -99.095 -0.071 21.18
H2S 0.000e+00 0.000e+00 -99.077 -99.075 0.002 42.94
S-2 0.000e+00 0.000e+00 -104.102 -104.370 -0.268 (0)
(H2S)2 0.000e+00 0.000e+00 -199.106 -199.104 0.002 27.65
S(6) 1.070e-02
SO4-2 5.777e-03 3.110e-03 -2.238 -2.507 -0.269 16.20
CaSO4 4.920e-03 4.931e-03 -2.308 -2.307 0.001 9.91
HSO4- 2.640e-07 2.251e-07 -6.578 -6.648 -0.069 41.55
CaHSO4+ 9.979e-09 8.510e-09 -8.001 -8.070 -0.069 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(339 K, 1 atm)
Anhydrite 0.00 -5.01 -5.01 CaSO4
Gypsum -0.16 -5.01 -4.85 CaSO4:2H2O
H2(g) -29.75 -32.89 -3.14 H2
H2O(g) -0.59 -0.00 0.59 H2O
H2S(g) -97.74 -105.67 -7.92 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.53 -69.49 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 -5.03 -5.03 1.000e+00 1.989e+00 9.891e-01
Gypsum -0.17 -5.03 -4.86 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.050e-02 1.087e-02
S 1.050e-02 1.087e-02
----------------------------Description of solution----------------------------
pH = 6.560 Charge balance
pe = 8.170 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 67°C) = 2724
Density (g/cm³) = 0.98081
Volume (L) = 1.05781
Viscosity (mPa s) = 0.42376
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.253e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 67.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.754971e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.949e-07 5.055e-07 -6.226 -6.296 -0.071 -3.95
H+ 3.140e-07 2.752e-07 -6.503 -6.560 -0.057 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39
Ca 1.050e-02
Ca+2 5.632e-03 3.080e-03 -2.249 -2.511 -0.262 -18.02
CaSO4 4.864e-03 4.875e-03 -2.313 -2.312 0.001 9.95
CaHSO4+ 1.006e-08 8.593e-09 -7.997 -8.066 -0.069 (0)
CaOH+ 2.174e-09 1.856e-09 -8.663 -8.731 -0.069 (0)
H(0) 3.385e-33
H2 1.692e-33 1.701e-33 -32.772 -32.769 0.002 28.58
O(0) 2.676e-15
O2 1.338e-15 1.345e-15 -14.874 -14.871 0.002 32.67
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.638 -98.709 -0.071 21.16
H2S 0.000e+00 0.000e+00 -98.686 -98.684 0.002 43.05
S-2 0.000e+00 0.000e+00 -103.706 -103.972 -0.266 (0)
(H2S)2 0.000e+00 0.000e+00 -198.318 -198.316 0.002 27.57
S(6) 1.050e-02
SO4-2 5.631e-03 3.047e-03 -2.249 -2.516 -0.267 16.15
CaSO4 4.864e-03 4.875e-03 -2.313 -2.312 0.001 9.95
HSO4- 2.718e-07 2.321e-07 -6.566 -6.634 -0.069 41.55
CaHSO4+ 1.006e-08 8.593e-09 -7.997 -8.066 -0.069 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(340 K, 1 atm)
Anhydrite 0.00 -5.03 -5.03 CaSO4
Gypsum -0.17 -5.03 -4.86 CaSO4:2H2O
H2(g) -29.63 -32.77 -3.14 H2
H2O(g) -0.57 -0.00 0.57 H2O
H2S(g) -97.34 -105.27 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -73.25 -69.22 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 -5.05 -5.05 1.000e+00 1.989e+00 9.893e-01
Gypsum -0.18 -5.05 -4.87 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.030e-02 1.067e-02
S 1.030e-02 1.067e-02
----------------------------Description of solution----------------------------
pH = 6.550 Charge balance
pe = 8.118 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 68°C) = 2694
Density (g/cm³) = 0.98023
Volume (L) = 1.05841
Viscosity (mPa s) = 0.41780
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.196e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 68.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.754889e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.102e-07 5.192e-07 -6.215 -6.285 -0.070 -3.99
H+ 3.212e-07 2.818e-07 -6.493 -6.550 -0.057 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40
Ca 1.030e-02
Ca+2 5.490e-03 3.016e-03 -2.260 -2.521 -0.260 -18.05
CaSO4 4.808e-03 4.819e-03 -2.318 -2.317 0.001 9.99
CaHSO4+ 1.015e-08 8.675e-09 -7.994 -8.062 -0.068 (0)
CaOH+ 2.077e-09 1.776e-09 -8.682 -8.751 -0.068 (0)
H(0) 4.465e-33
H2 2.232e-33 2.244e-33 -32.651 -32.649 0.002 28.58
O(0) 2.679e-15
O2 1.339e-15 1.346e-15 -14.873 -14.871 0.002 32.71
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.257 -98.327 -0.070 21.15
H2S 0.000e+00 0.000e+00 -98.298 -98.296 0.002 43.16
S-2 0.000e+00 0.000e+00 -103.313 -103.577 -0.264 (0)
(H2S)2 0.000e+00 0.000e+00 -197.537 -197.535 0.002 27.49
S(6) 1.030e-02
SO4-2 5.489e-03 2.985e-03 -2.260 -2.525 -0.265 16.09
CaSO4 4.808e-03 4.819e-03 -2.318 -2.317 0.001 9.99
HSO4- 2.798e-07 2.392e-07 -6.553 -6.621 -0.068 41.55
CaHSO4+ 1.015e-08 8.675e-09 -7.994 -8.062 -0.068 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(341 K, 1 atm)
Anhydrite 0.00 -5.05 -5.05 CaSO4
Gypsum -0.18 -5.05 -4.87 CaSO4:2H2O
H2(g) -29.51 -32.65 -3.14 H2
H2O(g) -0.55 -0.00 0.55 H2O
H2S(g) -96.95 -104.88 -7.93 H2S
O2(g) -11.79 -14.87 -3.08 O2
Sulfur -72.96 -68.96 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 -5.06 -5.06 1.000e+00 1.990e+00 9.895e-01
Gypsum -0.19 -5.06 -4.88 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.010e-02 1.047e-02
S 1.010e-02 1.047e-02
----------------------------Description of solution----------------------------
pH = 6.540 Charge balance
pe = 8.067 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 69°C) = 2664
Density (g/cm³) = 0.97964
Volume (L) = 1.05902
Viscosity (mPa s) = 0.41198
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.140e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 69.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.754809e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.258e-07 5.332e-07 -6.204 -6.273 -0.070 -4.02
H+ 3.284e-07 2.883e-07 -6.484 -6.540 -0.056 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42
Ca 1.010e-02
Ca+2 5.351e-03 2.954e-03 -2.272 -2.530 -0.258 -18.08
CaSO4 4.752e-03 4.763e-03 -2.323 -2.322 0.001 10.03
CaHSO4+ 1.023e-08 8.756e-09 -7.990 -8.058 -0.067 (0)
CaOH+ 1.986e-09 1.700e-09 -8.702 -8.770 -0.067 (0)
H(0) 5.877e-33
H2 2.939e-33 2.953e-33 -32.532 -32.530 0.002 28.58
O(0) 2.681e-15
O2 1.340e-15 1.347e-15 -14.873 -14.871 0.002 32.75
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.879 -97.948 -0.070 21.12
H2S 0.000e+00 0.000e+00 -97.913 -97.911 0.002 43.27
S-2 0.000e+00 0.000e+00 -102.924 -103.185 -0.262 (0)
(H2S)2 0.000e+00 0.000e+00 -196.762 -196.760 0.002 27.41
S(6) 1.010e-02
SO4-2 5.351e-03 2.924e-03 -2.272 -2.534 -0.262 16.04
CaSO4 4.752e-03 4.763e-03 -2.323 -2.322 0.001 10.03
HSO4- 2.880e-07 2.465e-07 -6.541 -6.608 -0.067 41.54
CaHSO4+ 1.023e-08 8.756e-09 -7.990 -8.058 -0.067 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(342 K, 1 atm)
Anhydrite 0.00 -5.06 -5.06 CaSO4
Gypsum -0.19 -5.06 -4.88 CaSO4:2H2O
H2(g) -29.39 -32.53 -3.14 H2
H2O(g) -0.53 -0.00 0.53 H2O
H2S(g) -96.56 -104.49 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -72.68 -68.70 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 -5.08 -5.08 1.000e+00 1.990e+00 9.897e-01
Gypsum -0.19 -5.08 -4.89 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.912e-03 1.027e-02
S 9.912e-03 1.027e-02
----------------------------Description of solution----------------------------
pH = 6.530 Charge balance
pe = 8.016 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 70°C) = 2633
Density (g/cm³) = 0.97904
Volume (L) = 1.05964
Viscosity (mPa s) = 0.40630
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.086e-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 = 5.754729e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.416e-07 5.475e-07 -6.193 -6.262 -0.069 -4.06
H+ 3.357e-07 2.950e-07 -6.474 -6.530 -0.056 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43
Ca 9.912e-03
Ca+2 5.216e-03 2.893e-03 -2.283 -2.539 -0.256 -18.11
CaSO4 4.696e-03 4.706e-03 -2.328 -2.327 0.001 10.07
CaHSO4+ 1.031e-08 8.835e-09 -7.987 -8.054 -0.067 (0)
CaOH+ 1.898e-09 1.627e-09 -8.722 -8.789 -0.067 (0)
H(0) 7.729e-33
H2 3.864e-33 3.883e-33 -32.413 -32.411 0.002 28.58
O(0) 2.677e-15
O2 1.339e-15 1.345e-15 -14.873 -14.871 0.002 32.79
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.502 -97.570 -0.069 21.10
H2S 0.000e+00 0.000e+00 -97.530 -97.527 0.002 43.37
S-2 0.000e+00 0.000e+00 -102.536 -102.795 -0.259 (0)
(H2S)2 0.000e+00 0.000e+00 -195.990 -195.988 0.002 27.32
S(6) 9.912e-03
SO4-2 5.216e-03 2.864e-03 -2.283 -2.543 -0.260 15.98
CaSO4 4.696e-03 4.706e-03 -2.328 -2.327 0.001 10.07
HSO4- 2.964e-07 2.540e-07 -6.528 -6.595 -0.067 41.54
CaHSO4+ 1.031e-08 8.835e-09 -7.987 -8.054 -0.067 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(343 K, 1 atm)
Anhydrite 0.00 -5.08 -5.08 CaSO4
Gypsum -0.19 -5.08 -4.89 CaSO4:2H2O
H2(g) -29.27 -32.41 -3.14 H2
H2O(g) -0.52 -0.00 0.51 H2O
H2S(g) -96.17 -104.10 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -72.40 -68.44 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 -5.10 -5.10 1.000e+00 1.990e+00 9.899e-01
Gypsum -0.20 -5.10 -4.90 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.724e-03 1.007e-02
S 9.724e-03 1.007e-02
----------------------------Description of solution----------------------------
pH = 6.520 Charge balance
pe = 7.965 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 71°C) = 2603
Density (g/cm³) = 0.97844
Volume (L) = 1.06026
Viscosity (mPa s) = 0.40075
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.034e-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 = 5.754652e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.577e-07 5.620e-07 -6.182 -6.250 -0.068 -4.09
H+ 3.431e-07 3.018e-07 -6.465 -6.520 -0.056 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44
Ca 9.724e-03
Ca+2 5.084e-03 2.833e-03 -2.294 -2.548 -0.254 -18.14
CaSO4 4.640e-03 4.650e-03 -2.333 -2.333 0.001 10.11
CaHSO4+ 1.038e-08 8.913e-09 -7.984 -8.050 -0.066 (0)
CaOH+ 1.815e-09 1.558e-09 -8.741 -8.808 -0.066 (0)
H(0) 1.014e-32
H2 5.069e-33 5.093e-33 -32.295 -32.293 0.002 28.58
O(0) 2.676e-15
O2 1.338e-15 1.344e-15 -14.874 -14.872 0.002 32.83
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.128 -97.197 -0.068 21.08
H2S 0.000e+00 0.000e+00 -97.150 -97.148 0.002 43.48
S-2 0.000e+00 0.000e+00 -102.152 -102.409 -0.257 (0)
(H2S)2 0.000e+00 0.000e+00 -195.226 -195.224 0.002 27.24
S(6) 9.724e-03
SO4-2 5.084e-03 2.806e-03 -2.294 -2.552 -0.258 15.91
CaSO4 4.640e-03 4.650e-03 -2.333 -2.333 0.001 10.11
HSO4- 3.049e-07 2.617e-07 -6.516 -6.582 -0.066 41.53
CaHSO4+ 1.038e-08 8.913e-09 -7.984 -8.050 -0.066 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(344 K, 1 atm)
Anhydrite 0.00 -5.10 -5.10 CaSO4
Gypsum -0.20 -5.10 -4.90 CaSO4:2H2O
H2(g) -29.16 -32.29 -3.14 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -95.79 -103.72 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -72.13 -68.18 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 -5.12 -5.12 1.000e+00 1.990e+00 9.901e-01
Gypsum -0.21 -5.12 -4.91 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.540e-03 9.883e-03
S 9.540e-03 9.883e-03
----------------------------Description of solution----------------------------
pH = 6.511 Charge balance
pe = 7.915 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 72°C) = 2572
Density (g/cm³) = 0.97784
Volume (L) = 1.06089
Viscosity (mPa s) = 0.39533
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.982e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 72.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.754575e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.741e-07 5.768e-07 -6.171 -6.239 -0.068 -4.13
H+ 3.505e-07 3.086e-07 -6.455 -6.511 -0.055 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.45
Ca 9.540e-03
Ca+2 4.956e-03 2.774e-03 -2.305 -2.557 -0.252 -18.17
CaSO4 4.584e-03 4.593e-03 -2.339 -2.338 0.001 10.15
CaHSO4+ 1.046e-08 8.989e-09 -7.980 -8.046 -0.066 (0)
CaOH+ 1.736e-09 1.491e-09 -8.761 -8.826 -0.066 (0)
H(0) 1.325e-32
H2 6.625e-33 6.656e-33 -32.179 -32.177 0.002 28.58
O(0) 2.682e-15
O2 1.341e-15 1.347e-15 -14.873 -14.871 0.002 32.87
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.761 -96.829 -0.068 21.06
H2S 0.000e+00 0.000e+00 -96.776 -96.774 0.002 43.59
S-2 0.000e+00 0.000e+00 -101.773 -102.029 -0.255 (0)
(H2S)2 0.000e+00 0.000e+00 -194.474 -194.472 0.002 27.16
S(6) 9.540e-03
SO4-2 4.955e-03 2.748e-03 -2.305 -2.561 -0.256 15.84
CaSO4 4.584e-03 4.593e-03 -2.339 -2.338 0.001 10.15
HSO4- 3.136e-07 2.695e-07 -6.504 -6.569 -0.066 41.52
CaHSO4+ 1.046e-08 8.989e-09 -7.980 -8.046 -0.066 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(345 K, 1 atm)
Anhydrite 0.00 -5.12 -5.12 CaSO4
Gypsum -0.21 -5.12 -4.91 CaSO4:2H2O
H2(g) -29.04 -32.18 -3.13 H2
H2O(g) -0.48 -0.00 0.48 H2O
H2S(g) -95.41 -103.34 -7.93 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -71.86 -67.92 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 -5.14 -5.14 1.000e+00 1.990e+00 9.903e-01
Gypsum -0.22 -5.14 -4.92 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.358e-03 9.695e-03
S 9.358e-03 9.695e-03
----------------------------Description of solution----------------------------
pH = 6.501 Charge balance
pe = 7.865 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 73°C) = 2541
Density (g/cm³) = 0.97723
Volume (L) = 1.06152
Viscosity (mPa s) = 0.39003
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.932e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 73.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.754500e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 6.907e-07 5.918e-07 -6.161 -6.228 -0.067 -4.17
H+ 3.581e-07 3.155e-07 -6.446 -6.501 -0.055 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.46
Ca 9.358e-03
Ca+2 4.830e-03 2.716e-03 -2.316 -2.566 -0.250 -18.20
CaSO4 4.528e-03 4.537e-03 -2.344 -2.343 0.001 10.18
CaHSO4+ 1.053e-08 9.064e-09 -7.977 -8.043 -0.065 (0)
CaOH+ 1.660e-09 1.428e-09 -8.780 -8.845 -0.065 (0)
H(0) 1.731e-32
H2 8.653e-33 8.692e-33 -32.063 -32.061 0.002 28.58
O(0) 2.681e-15
O2 1.341e-15 1.347e-15 -14.873 -14.871 0.002 32.91
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.395 -96.462 -0.067 21.03
H2S 0.000e+00 0.000e+00 -96.403 -96.401 0.002 43.69
S-2 0.000e+00 0.000e+00 -101.396 -101.649 -0.253 (0)
(H2S)2 0.000e+00 0.000e+00 -193.723 -193.721 0.002 27.07
S(6) 9.358e-03
SO4-2 4.830e-03 2.692e-03 -2.316 -2.570 -0.254 15.78
CaSO4 4.528e-03 4.537e-03 -2.344 -2.343 0.001 10.18
HSO4- 3.226e-07 2.775e-07 -6.491 -6.557 -0.065 41.51
CaHSO4+ 1.053e-08 9.064e-09 -7.977 -8.043 -0.065 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(346 K, 1 atm)
Anhydrite 0.00 -5.14 -5.14 CaSO4
Gypsum -0.22 -5.14 -4.92 CaSO4:2H2O
H2(g) -28.93 -32.06 -3.13 H2
H2O(g) -0.46 -0.00 0.46 H2O
H2S(g) -95.03 -102.96 -7.94 H2S
O2(g) -11.78 -14.87 -3.09 O2
Sulfur -71.59 -67.67 3.92 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 50.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -5.15 -5.15 1.000e+00 1.990e+00 9.905e-01
Gypsum -0.22 -5.15 -4.93 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.180e-03 9.511e-03
S 9.180e-03 9.511e-03
----------------------------Description of solution----------------------------
pH = 6.491 Charge balance
pe = 7.816 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 74°C) = 2511
Density (g/cm³) = 0.97662
Volume (L) = 1.06216
Viscosity (mPa s) = 0.38485
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.883e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.174e-09
Temperature (°C) = 74.00
Electrical balance (eq) = -1.213e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.150124e+02
Total O = 5.754426e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.076e-07 6.071e-07 -6.150 -6.217 -0.067 -4.21
H+ 3.657e-07 3.225e-07 -6.437 -6.491 -0.055 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.47
Ca 9.180e-03
Ca+2 4.708e-03 2.660e-03 -2.327 -2.575 -0.248 -18.24
CaSO4 4.472e-03 4.481e-03 -2.350 -2.349 0.001 10.22
CaHSO4+ 1.061e-08 9.137e-09 -7.974 -8.039 -0.065 (0)
CaOH+ 1.588e-09 1.368e-09 -8.799 -8.864 -0.065 (0)
H(0) 2.255e-32
H2 1.127e-32 1.132e-32 -31.948 -31.946 0.002 28.58
O(0) 2.683e-15
O2 1.341e-15 1.347e-15 -14.872 -14.871 0.002 32.95
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.032 -96.098 -0.067 21.01
H2S 0.000e+00 0.000e+00 -96.033 -96.031 0.002 43.79
S-2 0.000e+00 0.000e+00 -101.022 -101.273 -0.251 (0)
(H2S)2 0.000e+00 0.000e+00 -192.980 -192.978 0.002 26.98
S(6) 9.180e-03
SO4-2 4.708e-03 2.636e-03 -2.327 -2.579 -0.252 15.70
CaSO4 4.472e-03 4.481e-03 -2.350 -2.349 0.001 10.22
HSO4- 3.317e-07 2.857e-07 -6.479 -6.544 -0.065 41.50
CaHSO4+ 1.061e-08 9.137e-09 -7.974 -8.039 -0.065 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(347 K, 1 atm)
Anhydrite 0.00 -5.15 -5.15 CaSO4
Gypsum -0.22 -5.15 -4.93 CaSO4:2H2O
H2(g) -28.81 -31.95 -3.13 H2
H2O(g) -0.44 -0.00 0.44 H2O
H2S(g) -94.65 -102.59 -7.94 H2S
O2(g) -11.77 -14.87 -3.10 O2
Sulfur -71.32 -67.42 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 -5.17 -5.17 1.000e+00 1.991e+00 9.907e-01
Gypsum -0.23 -5.17 -4.94 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.004e-03 9.329e-03
S 9.004e-03 9.329e-03
----------------------------Description of solution----------------------------
pH = 6.482 Charge balance
pe = 7.765 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 2480
Density (g/cm³) = 0.97600
Volume (L) = 1.06281
Viscosity (mPa s) = 0.37978
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.835e-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 = 5.754353e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.247e-07 6.226e-07 -6.140 -6.206 -0.066 -4.26
H+ 3.734e-07 3.296e-07 -6.428 -6.482 -0.054 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.48
Ca 9.004e-03
Ca+2 4.589e-03 2.604e-03 -2.338 -2.584 -0.246 -18.27
CaSO4 4.416e-03 4.424e-03 -2.355 -2.354 0.001 10.26
CaHSO4+ 1.068e-08 9.208e-09 -7.972 -8.036 -0.064 (0)
CaOH+ 1.520e-09 1.311e-09 -8.818 -8.882 -0.064 (0)
H(0) 2.948e-32
H2 1.474e-32 1.480e-32 -31.831 -31.830 0.002 28.58
O(0) 2.654e-15
O2 1.327e-15 1.332e-15 -14.877 -14.875 0.002 32.99
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -95.657 -95.655 0.002 43.89
HS- 0.000e+00 0.000e+00 -95.662 -95.728 -0.066 20.98
S-2 0.000e+00 0.000e+00 -100.642 -100.891 -0.249 (0)
(H2S)2 0.000e+00 0.000e+00 -192.223 -192.221 0.002 26.89
S(6) 9.004e-03
SO4-2 4.588e-03 2.582e-03 -2.338 -2.588 -0.250 15.63
CaSO4 4.416e-03 4.424e-03 -2.355 -2.354 0.001 10.26
HSO4- 3.410e-07 2.941e-07 -6.467 -6.531 -0.064 41.49
CaHSO4+ 1.068e-08 9.208e-09 -7.972 -8.036 -0.064 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(348 K, 1 atm)
Anhydrite 0.00 -5.17 -5.17 CaSO4
Gypsum -0.23 -5.17 -4.94 CaSO4:2H2O
H2(g) -28.70 -31.83 -3.13 H2
H2O(g) -0.42 -0.00 0.42 H2O
H2S(g) -94.27 -102.21 -7.94 H2S
O2(g) -11.78 -14.88 -3.10 O2
Sulfur -71.04 -67.16 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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