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iphreeqc/ex2b.out
David L Parkhurst f3cc5aacf4 ex2b and ex22 examples, co2.dat for ex22 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6571 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-05-18 17:12:11 +00:00

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Input file: ex2b
Output file: ex2b.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm
Data in ex2b.dat from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
SOLUTION 1
EQUILIBRIUM_PHASES
Gypsum
REACTION_TEMPERATURE
30 90 in 10
USER_GRAPH 1 Example 2b, (P, T)-dependent solubilities of Gypsum and Anhydrite
-plot_csv_file ex2b.dat
-axis_titles "temperature / oC" "Solubility / (mol/kgw)"
-axis_scale x_axis 30 170
-axis_scale y_axis 1e-3 0.05 auto auto log
10 plot_xy tc, tot("Ca"), color = Red, symbol = None
-end
END
-----
TITLE
-----
Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm
Data in ex2b.dat from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Activity of water = 1.000
Ionic strength = 1.002e-007
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
Iterations = 0
Total H = 1.110124e+002
Total O = 5.550622e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.003e-007 1.002e-007 -6.999 -6.999 -0.000 -4.11
H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00
H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07
H(0) 1.416e-025
H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.58 -4.58 1.000e+001 9.985e+000 -1.527e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.527e-002 1.527e-002
S 1.527e-002 1.527e-002
----------------------------Description of solution----------------------------
pH = 6.999 Charge balance
pe = -1.271 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 30 oC) = 2415
Density (g/cm3) = 0.99769
Activity of water = 1.000
Ionic strength = 4.198e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 30.00
Electrical balance (eq) = -2.228e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110735e+002
Total O = 5.559786e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.770e-007 1.455e-007 -6.752 -6.837 -0.085 -3.65
H+ 1.166e-007 1.002e-007 -6.933 -6.999 -0.066 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.09
Ca 1.527e-002
Ca+2 1.050e-002 5.160e-003 -1.979 -2.287 -0.308 -17.53
CaSO4 4.770e-003 4.816e-003 -2.322 -2.317 0.004 7.68
CaOH+ 1.029e-008 8.539e-009 -7.988 -8.069 -0.081 (0)
CaHSO4+ 4.119e-009 3.418e-009 -8.385 -8.466 -0.081 (0)
H(0) 4.673e-015
H2 2.337e-015 2.359e-015 -14.631 -14.627 0.004 28.60
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -61.543 -61.539 0.004 30.77
S(-2) 1.257e-022
HS- 7.769e-023 6.384e-023 -22.110 -22.195 -0.085 20.97
H2S 4.803e-023 4.850e-023 -22.318 -22.314 0.004 37.18
S-2 2.226e-028 1.077e-028 -27.652 -27.968 -0.315 (0)
S(6) 1.527e-002
SO4-2 1.050e-002 5.059e-003 -1.979 -2.296 -0.317 16.01
CaSO4 4.770e-003 4.816e-003 -2.322 -2.317 0.004 7.68
HSO4- 6.640e-008 5.510e-008 -7.178 -7.259 -0.081 35.63
CaHSO4+ 4.119e-009 3.418e-009 -8.385 -8.466 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(303 K, 1 atm)
Anhydrite -0.30 -4.58 -4.28 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -11.52 -14.63 -3.11 H2
H2O(g) -1.38 -0.00 1.38 H2O
H2S(g) -21.21 -29.19 -7.98 H2S
O2(g) -58.61 -61.54 -2.93 O2
Sulfur -15.63 -10.86 4.77 S
Reaction step 2.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.59 -4.59 1.000e+001 9.985e+000 -1.540e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.539e-002 1.540e-002
S 1.539e-002 1.540e-002
----------------------------Description of solution----------------------------
pH = 6.913 Charge balance
pe = -1.199 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 36 oC) = 2754
Density (g/cm3) = 0.99550
Activity of water = 1.000
Ionic strength = 4.192e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 36.67
Electrical balance (eq) = -2.239e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110740e+002
Total O = 5.559860e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.335e-007 1.914e-007 -6.632 -6.718 -0.086 -3.48
H+ 1.422e-007 1.220e-007 -6.847 -6.913 -0.066 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.13
Ca 1.539e-002
Ca+2 1.048e-002 5.112e-003 -1.980 -2.291 -0.312 -17.32
CaSO4 4.908e-003 4.956e-003 -2.309 -2.305 0.004 7.88
CaOH+ 8.391e-009 6.948e-009 -8.076 -8.158 -0.082 (0)
CaHSO4+ 5.759e-009 4.768e-009 -8.240 -8.322 -0.082 (0)
H(0) 4.663e-015
H2 2.332e-015 2.354e-015 -14.632 -14.628 0.004 28.60
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -59.505 -59.501 0.004 31.20
S(-2) 2.282e-023
HS- 1.397e-023 1.145e-023 -22.855 -22.941 -0.086 21.16
H2S 8.853e-024 8.939e-024 -23.053 -23.049 0.004 37.20
S-2 5.094e-029 2.445e-029 -28.293 -28.612 -0.319 (0)
S(6) 1.539e-002
SO4-2 1.048e-002 5.012e-003 -1.980 -2.300 -0.320 16.40
CaSO4 4.908e-003 4.956e-003 -2.309 -2.305 0.004 7.88
HSO4- 9.370e-008 7.759e-008 -7.028 -7.110 -0.082 35.95
CaHSO4+ 5.759e-009 4.768e-009 -8.240 -8.322 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(309 K, 1 atm)
Anhydrite -0.23 -4.59 -4.36 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.12 H2
H2O(g) -1.22 -0.00 1.22 H2O
H2S(g) -21.89 -29.85 -7.97 H2S
O2(g) -56.53 -59.50 -2.97 O2
Sulfur -16.24 -11.62 4.62 S
Reaction step 3.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.60 -4.60 1.000e+001 9.985e+000 -1.539e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.539e-002 1.539e-002
S 1.539e-002 1.539e-002
----------------------------Description of solution----------------------------
pH = 6.834 Charge balance
pe = -1.132 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 43 oC) = 3089
Density (g/cm3) = 0.99294
Activity of water = 1.000
Ionic strength = 4.159e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 43.33
Electrical balance (eq) = -2.251e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110740e+002
Total O = 5.559858e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.026e-007 2.477e-007 -6.519 -6.606 -0.087 -3.41
H+ 1.709e-007 1.465e-007 -6.767 -6.834 -0.067 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.18
Ca 1.539e-002
Ca+2 1.040e-002 5.037e-003 -1.983 -2.298 -0.315 -17.19
CaSO4 4.988e-003 5.036e-003 -2.302 -2.298 0.004 8.04
CaHSO4+ 7.903e-009 6.532e-009 -8.102 -8.185 -0.083 (0)
CaOH+ 6.903e-009 5.705e-009 -8.161 -8.244 -0.083 (0)
H(0) 4.660e-015
H2 2.330e-015 2.353e-015 -14.633 -14.628 0.004 28.59
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -57.554 -57.550 0.004 31.58
S(-2) 4.441e-024
HS- 2.683e-024 2.196e-024 -23.571 -23.658 -0.087 21.28
H2S 1.759e-024 1.776e-024 -23.755 -23.751 0.004 37.22
S-2 1.239e-029 5.910e-030 -28.907 -29.228 -0.322 (0)
S(6) 1.539e-002
SO4-2 1.040e-002 4.939e-003 -1.983 -2.306 -0.323 16.56
CaSO4 4.988e-003 5.036e-003 -2.302 -2.298 0.004 8.04
HSO4- 1.305e-007 1.079e-007 -6.884 -6.967 -0.083 36.19
CaHSO4+ 7.903e-009 6.532e-009 -8.102 -8.185 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(316 K, 1 atm)
Anhydrite -0.15 -4.60 -4.45 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.13 H2
H2O(g) -1.06 -0.00 1.06 H2O
H2S(g) -22.54 -30.49 -7.96 H2S
O2(g) -54.55 -57.55 -3.00 O2
Sulfur -16.83 -12.35 4.48 S
Reaction step 4.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.62 -4.62 1.000e+001 9.985e+000 -1.527e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.526e-002 1.527e-002
S 1.526e-002 1.527e-002
----------------------------Description of solution----------------------------
pH = 6.761 Charge balance
pe = -1.071 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 3413
Density (g/cm3) = 0.99005
Activity of water = 1.000
Ionic strength = 4.101e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 50.00
Electrical balance (eq) = -2.262e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110735e+002
Total O = 5.559785e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.866e-007 3.160e-007 -6.413 -6.500 -0.088 -3.42
H+ 2.023e-007 1.732e-007 -6.694 -6.761 -0.067 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.23
Ca 1.526e-002
Ca+2 1.025e-002 4.939e-003 -1.989 -2.306 -0.317 -17.14
CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.19
CaHSO4+ 1.064e-008 8.783e-009 -7.973 -8.056 -0.083 (0)
CaOH+ 5.733e-009 4.731e-009 -8.242 -8.325 -0.083 (0)
H(0) 4.638e-015
H2 2.319e-015 2.341e-015 -14.635 -14.631 0.004 28.59
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -55.679 -55.675 0.004 31.92
S(-2) 9.004e-025
HS- 5.351e-025 4.374e-025 -24.272 -24.359 -0.088 21.33
H2S 3.653e-025 3.687e-025 -24.437 -24.433 0.004 37.24
S-2 3.122e-030 1.481e-030 -29.506 -29.830 -0.324 (0)
S(6) 1.526e-002
SO4-2 1.025e-002 4.845e-003 -1.989 -2.315 -0.326 16.54
CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.19
HSO4- 1.792e-007 1.479e-007 -6.747 -6.830 -0.083 36.35
CaHSO4+ 1.064e-008 8.783e-009 -7.973 -8.056 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 1 atm)
Anhydrite -0.08 -4.62 -4.54 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -23.17 -31.12 -7.95 H2S
O2(g) -52.65 -55.68 -3.03 O2
Sulfur -17.40 -13.05 4.34 S
Reaction step 5.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.64 -4.64 1.000e+001 9.985e+000 -1.504e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.504e-002 1.504e-002
S 1.504e-002 1.504e-002
----------------------------Description of solution----------------------------
pH = 6.695 Charge balance
pe = -1.017 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 56 oC) = 3721
Density (g/cm3) = 0.98686
Activity of water = 1.000
Ionic strength = 4.022e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 56.67
Electrical balance (eq) = -2.270e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110726e+002
Total O = 5.559648e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.881e-007 3.985e-007 -6.312 -6.400 -0.088 -3.51
H+ 2.359e-007 2.018e-007 -6.627 -6.695 -0.068 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.29
Ca 1.504e-002
Ca+2 1.005e-002 4.822e-003 -1.998 -2.317 -0.319 -17.15
CaSO4 4.982e-003 5.028e-003 -2.303 -2.299 0.004 8.32
CaHSO4+ 1.407e-008 1.160e-008 -7.852 -7.936 -0.084 (0)
CaOH+ 4.811e-009 3.965e-009 -8.318 -8.402 -0.084 (0)
H(0) 4.638e-015
H2 2.319e-015 2.340e-015 -14.635 -14.631 0.004 28.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -53.885 -53.881 0.004 32.23
S(-2) 1.962e-025
HS- 1.144e-025 9.342e-026 -24.941 -25.030 -0.088 21.33
H2S 8.177e-026 8.253e-026 -25.087 -25.083 0.004 37.25
S-2 8.412e-031 3.973e-031 -30.075 -30.401 -0.326 (0)
S(6) 1.504e-002
SO4-2 1.005e-002 4.731e-003 -1.998 -2.325 -0.327 16.33
CaSO4 4.982e-003 5.028e-003 -2.303 -2.299 0.004 8.32
HSO4- 2.427e-007 2.000e-007 -6.615 -6.699 -0.084 36.46
CaHSO4+ 1.407e-008 1.160e-008 -7.852 -7.936 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(329 K, 1 atm)
Anhydrite -0.01 -4.64 -4.63 CaSO4
Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.78 -0.00 0.78 H2O
H2S(g) -23.78 -31.72 -7.94 H2S
O2(g) -50.83 -53.88 -3.05 O2
Sulfur -17.94 -13.73 4.21 S
Reaction step 6.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.67 -4.67 1.000e+001 9.985e+000 -1.472e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.471e-002 1.472e-002
S 1.471e-002 1.472e-002
----------------------------Description of solution----------------------------
pH = 6.635 Charge balance
pe = -0.969 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 4008
Density (g/cm3) = 0.98338
Activity of water = 1.000
Ionic strength = 3.923e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 63.33
Electrical balance (eq) = -2.270e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110713e+002
Total O = 5.559454e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.097e-007 4.974e-007 -6.215 -6.303 -0.088 -3.68
H+ 2.711e-007 2.317e-007 -6.567 -6.635 -0.068 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.36
Ca 1.471e-002
Ca+2 9.809e-003 4.688e-003 -2.008 -2.329 -0.321 -17.23
CaSO4 4.905e-003 4.949e-003 -2.309 -2.305 0.004 8.43
CaHSO4+ 1.827e-008 1.504e-008 -7.738 -7.823 -0.084 (0)
CaOH+ 4.077e-009 3.357e-009 -8.390 -8.474 -0.084 (0)
H(0) 4.657e-015
H2 2.328e-015 2.349e-015 -14.633 -14.629 0.004 28.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -52.164 -52.161 0.004 32.52
S(-2) 4.568e-026
HS- 2.608e-026 2.128e-026 -25.584 -25.672 -0.088 21.28
H2S 1.960e-026 1.978e-026 -25.708 -25.704 0.004 37.26
S-2 2.413e-031 1.136e-031 -30.617 -30.945 -0.327 (0)
S(6) 1.471e-002
SO4-2 9.808e-003 4.602e-003 -2.008 -2.337 -0.329 15.96
CaSO4 4.905e-003 4.949e-003 -2.309 -2.305 0.004 8.43
HSO4- 3.242e-007 2.669e-007 -6.489 -6.574 -0.084 36.50
CaHSO4+ 1.827e-008 1.504e-008 -7.738 -7.823 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite 0.06 -4.67 -4.72 CaSO4
Gypsum 0.00 -4.67 -4.67 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.64 -0.00 0.64 H2O
H2S(g) -24.37 -32.31 -7.93 H2S
O2(g) -49.09 -52.16 -3.07 O2
Sulfur -18.46 -14.37 4.09 S
Reaction step 7.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.69 -4.69 1.000e+001 9.986e+000 -1.432e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.431e-002 1.432e-002
S 1.431e-002 1.432e-002
----------------------------Description of solution----------------------------
pH = 6.581 Charge balance
pe = -0.927 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 70 oC) = 4271
Density (g/cm3) = 0.97964
Activity of water = 1.000
Ionic strength = 3.810e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 70.00
Electrical balance (eq) = -2.260e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110697e+002
Total O = 5.559212e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.546e-007 6.154e-007 -6.122 -6.211 -0.089 -3.91
H+ 3.071e-007 2.623e-007 -6.513 -6.581 -0.068 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.43
Ca 1.431e-002
Ca+2 9.525e-003 4.540e-003 -2.021 -2.343 -0.322 -17.36
CaSO4 4.785e-003 4.827e-003 -2.320 -2.316 0.004 8.53
CaHSO4+ 2.333e-008 1.919e-008 -7.632 -7.717 -0.085 (0)
CaOH+ 3.490e-009 2.871e-009 -8.457 -8.542 -0.085 (0)
H(0) 4.674e-015
H2 2.337e-015 2.357e-015 -14.631 -14.628 0.004 28.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -50.511 -50.507 0.004 32.79
S(-2) 1.113e-026
HS- 6.204e-027 5.059e-027 -26.207 -26.296 -0.089 21.17
H2S 4.923e-027 4.967e-027 -26.308 -26.304 0.004 37.27
S-2 7.217e-032 3.391e-032 -31.142 -31.470 -0.328 (0)
S(6) 1.431e-002
SO4-2 9.524e-003 4.459e-003 -2.021 -2.351 -0.330 15.44
CaSO4 4.785e-003 4.827e-003 -2.320 -2.316 0.004 8.53
HSO4- 4.274e-007 3.516e-007 -6.369 -6.454 -0.085 36.50
CaHSO4+ 2.333e-008 1.919e-008 -7.632 -7.717 -0.085 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(343 K, 1 atm)
Anhydrite 0.13 -4.69 -4.82 CaSO4
Gypsum 0.00 -4.69 -4.69 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.52 -0.00 0.51 H2O
H2S(g) -24.95 -32.88 -7.93 H2S
O2(g) -47.42 -50.51 -3.09 O2
Sulfur -18.96 -15.00 3.97 S
Reaction step 8.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.72 -4.72 1.000e+001 9.986e+000 -1.385e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.384e-002 1.385e-002
S 1.384e-002 1.385e-002
----------------------------Description of solution----------------------------
pH = 6.533 Charge balance
pe = -0.888 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 76 oC) = 4507
Density (g/cm3) = 0.97566
Activity of water = 1.000
Ionic strength = 3.684e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 76.67
Electrical balance (eq) = -2.239e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110678e+002
Total O = 5.558929e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 9.261e-007 7.551e-007 -6.033 -6.122 -0.089 -4.22
H+ 3.434e-007 2.931e-007 -6.464 -6.533 -0.069 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.50
Ca 1.384e-002
Ca+2 9.209e-003 4.382e-003 -2.036 -2.358 -0.323 -17.55
CaSO4 4.630e-003 4.669e-003 -2.334 -2.331 0.004 8.62
CaHSO4+ 2.931e-008 2.410e-008 -7.533 -7.618 -0.085 (0)
CaOH+ 3.016e-009 2.480e-009 -8.521 -8.606 -0.085 (0)
H(0) 4.644e-015
H2 2.322e-015 2.342e-015 -14.634 -14.630 0.004 28.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -48.912 -48.908 0.004 33.05
S(-2) 2.721e-027
HS- 1.478e-027 1.205e-027 -26.830 -26.919 -0.089 21.02
H2S 1.243e-027 1.254e-027 -26.906 -26.902 0.004 37.28
S-2 2.160e-032 1.014e-032 -31.665 -31.994 -0.329 (0)
S(6) 1.384e-002
SO4-2 9.209e-003 4.306e-003 -2.036 -2.366 -0.330 14.76
CaSO4 4.630e-003 4.669e-003 -2.334 -2.331 0.004 8.62
HSO4- 5.563e-007 4.574e-007 -6.255 -6.340 -0.085 36.45
CaHSO4+ 2.931e-008 2.410e-008 -7.533 -7.618 -0.085 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(349 K, 1 atm)
Anhydrite 0.19 -4.72 -4.92 CaSO4
Gypsum 0.00 -4.72 -4.72 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.13 H2
H2O(g) -0.39 -0.00 0.39 H2O
H2S(g) -25.52 -33.45 -7.93 H2S
O2(g) -45.81 -48.91 -3.10 O2
Sulfur -19.47 -15.61 3.85 S
Reaction step 9.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.76 -4.76 1.000e+001 9.987e+000 -1.332e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.331e-002 1.332e-002
S 1.331e-002 1.332e-002
----------------------------Description of solution----------------------------
pH = 6.490 Charge balance
pe = -0.856 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 83 oC) = 4714
Density (g/cm3) = 0.97143
Activity of water = 1.000
Ionic strength = 3.548e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 83.33
Electrical balance (eq) = -2.234e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110657e+002
Total O = 5.558614e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.128e-006 9.198e-007 -5.948 -6.036 -0.089 -4.59
H+ 3.790e-007 3.234e-007 -6.421 -6.490 -0.069 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.58
Ca 1.331e-002
Ca+2 8.869e-003 4.216e-003 -2.052 -2.375 -0.323 -17.79
CaSO4 4.445e-003 4.482e-003 -2.352 -2.349 0.004 8.69
CaHSO4+ 3.625e-008 2.980e-008 -7.441 -7.526 -0.085 (0)
CaOH+ 2.631e-009 2.163e-009 -8.580 -8.665 -0.085 (0)
H(0) 4.655e-015
H2 2.327e-015 2.347e-015 -14.633 -14.630 0.004 28.57
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -47.380 -47.376 0.004 33.30
S(-2) 7.185e-028
HS- 3.793e-028 3.093e-028 -27.421 -27.510 -0.089 20.82
H2S 3.392e-028 3.420e-028 -27.470 -27.466 0.004 37.29
S-2 6.961e-033 3.265e-033 -32.157 -32.486 -0.329 (0)
S(6) 1.331e-002
SO4-2 8.868e-003 4.146e-003 -2.052 -2.382 -0.330 13.92
CaSO4 4.445e-003 4.482e-003 -2.352 -2.349 0.004 8.69
HSO4- 7.152e-007 5.879e-007 -6.146 -6.231 -0.085 36.35
CaHSO4+ 3.625e-008 2.980e-008 -7.441 -7.526 -0.085 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(356 K, 1 atm)
Anhydrite 0.26 -4.76 -5.01 CaSO4
Gypsum 0.00 -4.76 -4.76 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.12 H2
H2O(g) -0.28 -0.00 0.28 H2O
H2S(g) -26.07 -34.00 -7.93 H2S
O2(g) -44.27 -47.38 -3.11 O2
Sulfur -19.94 -16.20 3.74 S
Reaction step 10.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.79 -4.79 1.000e+001 9.987e+000 -1.275e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.275e-002 1.275e-002
S 1.275e-002 1.275e-002
----------------------------Description of solution----------------------------
pH = 6.453 Charge balance
pe = -0.829 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 90 oC) = 4892
Density (g/cm3) = 0.96699
Activity of water = 1.000
Ionic strength = 3.404e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 90.00
Electrical balance (eq) = -2.235e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110635e+002
Total O = 5.558274e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.364e-006 1.113e-006 -5.865 -5.954 -0.089 -5.03
H+ 4.133e-007 3.526e-007 -6.384 -6.453 -0.069 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.66
Ca 1.275e-002
Ca+2 8.510e-003 4.045e-003 -2.070 -2.393 -0.323 -18.09
CaSO4 4.238e-003 4.271e-003 -2.373 -2.369 0.003 8.76
CaHSO4+ 4.420e-008 3.633e-008 -7.355 -7.440 -0.085 (0)
CaOH+ 2.315e-009 1.903e-009 -8.635 -8.721 -0.085 (0)
H(0) 4.682e-015
H2 2.341e-015 2.359e-015 -14.631 -14.627 0.003 28.57
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -45.907 -45.903 0.003 33.54
S(-2) 2.001e-028
HS- 1.024e-028 8.353e-029 -27.990 -28.078 -0.089 20.57
H2S 9.769e-029 9.846e-029 -28.010 -28.007 0.003 37.30
S-2 2.359e-033 1.107e-033 -32.627 -32.956 -0.329 (0)
S(6) 1.275e-002
SO4-2 8.510e-003 3.980e-003 -2.070 -2.400 -0.330 12.93
CaSO4 4.238e-003 4.271e-003 -2.373 -2.369 0.003 8.76
HSO4- 9.090e-007 7.472e-007 -6.041 -6.127 -0.085 36.21
CaHSO4+ 4.420e-008 3.633e-008 -7.355 -7.440 -0.085 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(363 K, 1 atm)
Anhydrite 0.32 -4.79 -5.11 CaSO4
Gypsum 0.00 -4.79 -4.79 CaSO4:2H2O
H2(g) -11.51 -14.63 -3.12 H2
H2O(g) -0.16 -0.00 0.16 H2O
H2S(g) -26.59 -34.53 -7.94 H2S
O2(g) -42.79 -45.90 -3.11 O2
Sulfur -20.40 -16.76 3.64 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
USE solution 1
USE equilibrium_phases 1
USE reaction_temperature 1
REACTION_PRESSURE 2
493
USER_GRAPH
10 plot_xy tc, tot("Ca"), color = Red, symbol = None
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.07 -4.29 -4.23 1.000e+001 9.975e+000 -2.474e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.472e-002 2.474e-002
S 2.472e-002 2.474e-002
----------------------------Description of solution----------------------------
pH = 6.918 Charge balance
pe = -1.314 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 30 oC) = 3569
Density (g/cm3) = 1.02001
Activity of water = 0.999
Ionic strength = 6.479e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 30.00
Pressure (atm) = 493.00
Electrical balance (eq) = -2.178e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.111114e+002
Total O = 5.565467e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.242e-007 1.785e-007 -6.649 -6.748 -0.099 -2.04
H+ 1.428e-007 1.207e-007 -6.845 -6.918 -0.073 0.00
H2O 5.551e+001 9.993e-001 1.744 -0.000 0.000 17.72
Ca 2.472e-002
Ca+2 1.620e-002 7.236e-003 -1.791 -2.141 -0.350 -14.23
CaSO4 8.523e-003 8.651e-003 -2.069 -2.063 0.006 8.87
CaOH+ 1.229e-008 9.941e-009 -7.910 -8.003 -0.092 (0)
CaHSO4+ 9.902e-009 8.008e-009 -8.004 -8.096 -0.092 (0)
H(0) 4.679e-015
H2 2.339e-015 2.374e-015 -14.631 -14.624 0.006 28.40
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -61.993 -61.986 0.006 30.06
S(-2) 4.702e-022
HS- 3.072e-022 2.446e-022 -21.513 -21.612 -0.099 21.15
H2S 1.630e-022 1.655e-022 -21.788 -21.781 0.006 36.42
S-2 3.329e-027 1.451e-027 -26.478 -26.838 -0.361 (0)
S(6) 2.472e-002
SO4-2 1.620e-002 7.018e-003 -1.791 -2.154 -0.363 19.07
CaSO4 8.523e-003 8.651e-003 -2.069 -2.063 0.006 8.87
HSO4- 8.357e-008 6.759e-008 -7.078 -7.170 -0.092 34.69
CaHSO4+ 9.902e-009 8.008e-009 -8.004 -8.096 -0.092 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(303 K, 493 atm)
Anhydrite -0.37 -4.29 -3.93 CaSO4
Gypsum 0.00 -4.29 -4.29 CaSO4:2H2O
H2(g) -11.51 -14.62 -3.11 H2
H2O(g) -1.22 -0.00 1.22 H2O
H2S(g) -20.99 -28.53 -7.54 H2S
O2(g) -58.76 -61.99 -3.23 O2
Sulfur -15.78 -10.57 5.21 S
Reaction step 2.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.01 -4.32 -4.31 1.000e+001 9.975e+000 -2.453e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.451e-002 2.453e-002
S 2.451e-002 2.453e-002
----------------------------Description of solution----------------------------
pH = 6.835 Charge balance
pe = -1.240 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 36 oC) = 4004
Density (g/cm3) = 1.01748
Activity of water = 0.999
Ionic strength = 6.351e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 36.67
Pressure (atm) = 493.00
Electrical balance (eq) = -2.171e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.111105e+002
Total O = 5.565338e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.936e-007 2.336e-007 -6.532 -6.631 -0.099 -1.89
H+ 1.731e-007 1.462e-007 -6.762 -6.835 -0.073 0.00
H2O 5.551e+001 9.993e-001 1.744 -0.000 0.000 17.76
Ca 2.451e-002
Ca+2 1.588e-002 7.068e-003 -1.799 -2.151 -0.351 -14.05
CaSO4 8.629e-003 8.756e-003 -2.064 -2.058 0.006 8.99
CaHSO4+ 1.338e-008 1.081e-008 -7.873 -7.966 -0.093 (0)
CaOH+ 9.921e-009 8.015e-009 -8.003 -8.096 -0.093 (0)
H(0) 4.651e-015
H2 2.325e-015 2.360e-015 -14.634 -14.627 0.006 28.39
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -59.943 -59.937 0.006 30.40
S(-2) 8.113e-023
HS- 5.244e-023 4.173e-023 -22.280 -22.380 -0.099 21.29
H2S 2.869e-023 2.911e-023 -22.542 -22.536 0.006 36.44
S-2 7.007e-028 3.045e-028 -27.154 -27.516 -0.362 (0)
S(6) 2.451e-002
SO4-2 1.588e-002 6.859e-003 -1.799 -2.164 -0.364 19.49
CaSO4 8.629e-003 8.756e-003 -2.064 -2.058 0.006 8.99
HSO4- 1.168e-007 9.435e-008 -6.933 -7.025 -0.093 34.95
CaHSO4+ 1.338e-008 1.081e-008 -7.873 -7.966 -0.093 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(309 K, 493 atm)
Anhydrite -0.29 -4.31 -4.02 CaSO4
Gypsum 0.00 -4.32 -4.32 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.12 H2
H2O(g) -1.07 -0.00 1.07 H2O
H2S(g) -21.68 -29.21 -7.53 H2S
O2(g) -56.67 -59.94 -3.27 O2
Sulfur -16.40 -11.35 5.05 S
Reaction step 3.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.00 -4.34 -4.33 1.000e+001 9.976e+000 -2.418e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.416e-002 2.418e-002
S 2.416e-002 2.418e-002
----------------------------Description of solution----------------------------
pH = 6.757 Charge balance
pe = -1.172 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 43 oC) = 4433
Density (g/cm3) = 1.01468
Activity of water = 0.999
Ionic strength = 6.208e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 43.33
Pressure (atm) = 493.00
Electrical balance (eq) = -2.164e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.111091e+002
Total O = 5.565128e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.784e-007 3.009e-007 -6.422 -6.522 -0.099 -1.83
H+ 2.071e-007 1.748e-007 -6.684 -6.757 -0.074 0.00
H2O 5.551e+001 9.993e-001 1.744 -0.000 0.000 17.81
Ca 2.416e-002
Ca+2 1.552e-002 6.888e-003 -1.809 -2.162 -0.353 -13.94
CaSO4 8.634e-003 8.758e-003 -2.064 -2.058 0.006 9.10
CaHSO4+ 1.788e-008 1.444e-008 -7.748 -7.841 -0.093 (0)
CaOH+ 8.095e-009 6.534e-009 -8.092 -8.185 -0.093 (0)
H(0) 4.639e-015
H2 2.319e-015 2.353e-015 -14.635 -14.628 0.006 28.39
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -57.983 -57.976 0.006 30.69
S(-2) 1.514e-023
HS- 9.651e-024 7.675e-024 -23.015 -23.115 -0.099 21.37
H2S 5.488e-024 5.567e-024 -23.261 -23.254 0.006 36.46
S-2 1.589e-028 6.886e-029 -27.799 -28.162 -0.363 (0)
S(6) 2.416e-002
SO4-2 1.552e-002 6.689e-003 -1.809 -2.175 -0.366 19.72
CaSO4 8.634e-003 8.758e-003 -2.064 -2.058 0.006 9.10
HSO4- 1.613e-007 1.302e-007 -6.792 -6.885 -0.093 35.14
CaHSO4+ 1.788e-008 1.444e-008 -7.748 -7.841 -0.093 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(316 K, 493 atm)
Anhydrite -0.22 -4.34 -4.12 CaSO4
Gypsum -0.00 -4.34 -4.34 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.13 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -22.34 -29.87 -7.53 H2S
O2(g) -54.68 -57.98 -3.29 O2
Sulfur -16.99 -12.08 4.90 S
Reaction step 4.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.00 -4.36 -4.36 1.000e+001 9.976e+000 -2.370e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.368e-002 2.370e-002
S 2.368e-002 2.370e-002
----------------------------Description of solution----------------------------
pH = 6.686 Charge balance
pe = -1.110 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 4848
Density (g/cm3) = 1.01165
Activity of water = 0.999
Ionic strength = 6.052e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 50.00
Pressure (atm) = 493.00
Electrical balance (eq) = -2.156e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.111072e+002
Total O = 5.564841e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.813e-007 3.826e-007 -6.318 -6.417 -0.100 -1.83
H+ 2.443e-007 2.061e-007 -6.612 -6.686 -0.074 0.00
H2O 5.551e+001 9.993e-001 1.744 -0.000 0.000 17.86
Ca 2.368e-002
Ca+2 1.513e-002 6.696e-003 -1.820 -2.174 -0.354 -13.88
CaSO4 8.547e-003 8.667e-003 -2.068 -2.062 0.006 9.19
CaHSO4+ 2.359e-008 1.903e-008 -7.627 -7.721 -0.093 (0)
CaOH+ 6.682e-009 5.389e-009 -8.175 -8.269 -0.093 (0)
H(0) 4.619e-015
H2 2.309e-015 2.342e-015 -14.637 -14.630 0.006 28.39
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -56.101 -56.095 0.006 30.96
S(-2) 2.978e-024
HS- 1.867e-024 1.484e-024 -23.729 -23.828 -0.100 21.41
H2S 1.110e-024 1.126e-024 -23.954 -23.948 0.006 36.47
S-2 3.789e-029 1.638e-029 -28.422 -28.786 -0.364 (0)
S(6) 2.368e-002
SO4-2 1.513e-002 6.507e-003 -1.820 -2.187 -0.366 19.79
CaSO4 8.547e-003 8.667e-003 -2.068 -2.062 0.006 9.19
HSO4- 2.199e-007 1.773e-007 -6.658 -6.751 -0.093 35.27
CaHSO4+ 2.359e-008 1.903e-008 -7.627 -7.721 -0.093 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 493 atm)
Anhydrite -0.14 -4.36 -4.22 CaSO4
Gypsum 0.00 -4.36 -4.36 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -22.98 -30.51 -7.53 H2S
O2(g) -52.78 -56.09 -3.32 O2
Sulfur -17.56 -12.80 4.76 S
Reaction step 5.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.00 -4.39 -4.39 1.000e+001 9.977e+000 -2.311e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.309e-002 2.311e-002
S 2.309e-002 2.311e-002
----------------------------Description of solution----------------------------
pH = 6.621 Charge balance
pe = -1.057 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 56 oC) = 5245
Density (g/cm3) = 1.00839
Activity of water = 0.999
Ionic strength = 5.883e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 56.67
Pressure (atm) = 493.00
Electrical balance (eq) = -2.145e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.111049e+002
Total O = 5.564485e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.054e-007 4.811e-007 -6.218 -6.318 -0.100 -1.89
H+ 2.841e-007 2.395e-007 -6.547 -6.621 -0.074 0.00
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 17.92
Ca 2.309e-002
Ca+2 1.471e-002 6.493e-003 -1.832 -2.188 -0.355 -13.88
CaSO4 8.377e-003 8.491e-003 -2.077 -2.071 0.006 9.26
CaHSO4+ 3.071e-008 2.475e-008 -7.513 -7.606 -0.094 (0)
CaOH+ 5.579e-009 4.496e-009 -8.253 -8.347 -0.094 (0)
H(0) 4.683e-015
H2 2.341e-015 2.373e-015 -14.631 -14.625 0.006 28.38
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -54.310 -54.304 0.006 31.20
S(-2) 6.648e-025
HS- 4.091e-025 3.251e-025 -24.388 -24.488 -0.100 21.40
H2S 2.557e-025 2.592e-025 -24.592 -24.586 0.006 36.48
S-2 1.024e-029 4.421e-030 -28.990 -29.355 -0.365 (0)
S(6) 2.309e-002
SO4-2 1.471e-002 6.315e-003 -1.832 -2.200 -0.367 19.71
CaSO4 8.377e-003 8.491e-003 -2.077 -2.071 0.006 9.26
HSO4- 2.960e-007 2.385e-007 -6.529 -6.623 -0.094 35.36
CaHSO4+ 3.071e-008 2.475e-008 -7.513 -7.606 -0.094 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(329 K, 493 atm)
Anhydrite -0.07 -4.39 -4.31 CaSO4
Gypsum 0.00 -4.39 -4.39 CaSO4:2H2O
H2(g) -11.49 -14.62 -3.14 H2
H2O(g) -0.63 -0.00 0.63 H2O
H2S(g) -23.58 -31.11 -7.53 H2S
O2(g) -50.97 -54.30 -3.34 O2
Sulfur -18.08 -13.46 4.62 S
Reaction step 6.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.42 -4.42 1.000e+001 9.978e+000 -2.241e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.239e-002 2.241e-002
S 2.239e-002 2.241e-002
----------------------------Description of solution----------------------------
pH = 6.561 Charge balance
pe = -1.007 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 5618
Density (g/cm3) = 1.00493
Activity of water = 0.999
Ionic strength = 5.704e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 63.33
Pressure (atm) = 493.00
Electrical balance (eq) = -2.130e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.111021e+002
Total O = 5.564070e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.541e-007 5.992e-007 -6.123 -6.222 -0.100 -2.02
H+ 3.259e-007 2.746e-007 -6.487 -6.561 -0.074 0.00
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 17.98
Ca 2.239e-002
Ca+2 1.426e-002 6.283e-003 -1.846 -2.202 -0.356 -13.93
CaSO4 8.136e-003 8.243e-003 -2.090 -2.084 0.006 9.33
CaHSO4+ 3.944e-008 3.176e-008 -7.404 -7.498 -0.094 (0)
CaOH+ 4.712e-009 3.795e-009 -8.327 -8.421 -0.094 (0)
H(0) 4.671e-015
H2 2.335e-015 2.366e-015 -14.632 -14.626 0.006 28.38
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -52.577 -52.571 0.006 31.43
S(-2) 1.464e-025
HS- 8.821e-026 7.008e-026 -25.055 -25.154 -0.100 21.36
H2S 5.819e-026 5.896e-026 -25.235 -25.229 0.006 36.50
S-2 2.727e-030 1.176e-030 -29.564 -29.930 -0.365 (0)
S(6) 2.239e-002
SO4-2 1.426e-002 6.116e-003 -1.846 -2.214 -0.368 19.49
CaSO4 8.136e-003 8.243e-003 -2.090 -2.084 0.006 9.33
HSO4- 3.933e-007 3.167e-007 -6.405 -6.499 -0.094 35.40
CaHSO4+ 3.944e-008 3.176e-008 -7.404 -7.498 -0.094 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 493 atm)
Anhydrite -0.00 -4.42 -4.41 CaSO4
Gypsum 0.00 -4.42 -4.42 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -24.19 -31.72 -7.53 H2S
O2(g) -49.22 -52.57 -3.35 O2
Sulfur -18.61 -14.12 4.49 S
Reaction step 7.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.45 -4.45 1.000e+001 9.978e+000 -2.164e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.162e-002 2.164e-002
S 2.162e-002 2.164e-002
----------------------------Description of solution----------------------------
pH = 6.508 Charge balance
pe = -0.961 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 70 oC) = 5965
Density (g/cm3) = 1.00127
Activity of water = 0.999
Ionic strength = 5.515e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 70.00
Pressure (atm) = 493.00
Electrical balance (eq) = -2.116e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110990e+002
Total O = 5.563605e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 9.312e-007 7.398e-007 -6.031 -6.131 -0.100 -2.19
H+ 3.689e-007 3.107e-007 -6.433 -6.508 -0.075 0.00
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.04
Ca 2.162e-002
Ca+2 1.379e-002 6.066e-003 -1.860 -2.217 -0.357 -14.02
CaSO4 7.834e-003 7.934e-003 -2.106 -2.100 0.006 9.39
CaHSO4+ 5.000e-008 4.025e-008 -7.301 -7.395 -0.094 (0)
CaOH+ 4.023e-009 3.239e-009 -8.395 -8.490 -0.094 (0)
H(0) 4.644e-015
H2 2.322e-015 2.352e-015 -14.634 -14.629 0.006 28.38
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -50.907 -50.902 0.006 31.64
S(-2) 3.338e-026
HS- 1.965e-026 1.561e-026 -25.707 -25.807 -0.100 21.27
H2S 1.373e-026 1.391e-026 -25.862 -25.857 0.006 36.51
S-2 7.510e-031 3.236e-031 -30.124 -30.490 -0.366 (0)
S(6) 2.162e-002
SO4-2 1.379e-002 5.910e-003 -1.861 -2.228 -0.368 19.15
CaSO4 7.834e-003 7.934e-003 -2.106 -2.100 0.006 9.39
HSO4- 5.161e-007 4.155e-007 -6.287 -6.381 -0.094 35.40
CaHSO4+ 5.000e-008 4.025e-008 -7.301 -7.395 -0.094 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(343 K, 493 atm)
Anhydrite 0.06 -4.45 -4.51 CaSO4
Gypsum 0.00 -4.45 -4.45 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.38 -0.00 0.38 H2O
H2S(g) -24.78 -32.31 -7.53 H2S
O2(g) -47.54 -50.90 -3.36 O2
Sulfur -19.13 -14.76 4.37 S
Reaction step 8.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.48 -4.48 1.000e+001 9.979e+000 -2.080e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.079e-002 2.080e-002
S 2.079e-002 2.080e-002
----------------------------Description of solution----------------------------
pH = 6.460 Charge balance
pe = -0.922 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 76 oC) = 6282
Density (g/cm3) = 0.99742
Activity of water = 0.999
Ionic strength = 5.320e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 76.67
Pressure (atm) = 493.00
Electrical balance (eq) = -2.122e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110956e+002
Total O = 5.563103e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.141e-006 9.066e-007 -5.943 -6.043 -0.100 -2.42
H+ 4.122e-007 3.471e-007 -6.385 -6.460 -0.075 0.00
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.11
Ca 2.079e-002
Ca+2 1.330e-002 5.845e-003 -1.876 -2.233 -0.357 -14.15
CaSO4 7.485e-003 7.578e-003 -2.126 -2.120 0.005 9.45
CaHSO4+ 6.260e-008 5.037e-008 -7.203 -7.298 -0.094 (0)
CaOH+ 3.472e-009 2.793e-009 -8.459 -8.554 -0.094 (0)
H(0) 4.671e-015
H2 2.335e-015 2.364e-015 -14.632 -14.626 0.005 28.37
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -49.312 -49.306 0.005 31.84
S(-2) 8.344e-027
HS- 4.787e-027 3.804e-027 -26.320 -26.420 -0.100 21.15
H2S 3.557e-027 3.601e-027 -26.449 -26.444 0.005 36.51
S-2 2.266e-031 9.758e-032 -30.645 -31.011 -0.366 (0)
S(6) 2.079e-002
SO4-2 1.330e-002 5.700e-003 -1.876 -2.244 -0.368 18.69
CaSO4 7.485e-003 7.578e-003 -2.126 -2.120 0.005 9.45
HSO4- 6.693e-007 5.385e-007 -6.174 -6.269 -0.094 35.37
CaHSO4+ 6.260e-008 5.037e-008 -7.203 -7.298 -0.094 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(349 K, 493 atm)
Anhydrite 0.13 -4.48 -4.61 CaSO4
Gypsum 0.00 -4.48 -4.48 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.13 H2
H2O(g) -0.26 -0.00 0.26 H2O
H2S(g) -25.35 -32.88 -7.53 H2S
O2(g) -45.94 -49.31 -3.37 O2
Sulfur -19.62 -15.37 4.25 S
Reaction step 9.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.51 -4.52 1.000e+001 9.980e+000 -1.992e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.990e-002 1.992e-002
S 1.990e-002 1.992e-002
----------------------------Description of solution----------------------------
pH = 6.417 Charge balance
pe = -0.887 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 83 oC) = 6568
Density (g/cm3) = 0.99340
Activity of water = 0.999
Ionic strength = 5.121e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 83.33
Pressure (atm) = 493.00
Electrical balance (eq) = -2.126e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110921e+002
Total O = 5.562572e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.388e-006 1.103e-006 -5.858 -5.957 -0.100 -2.69
H+ 4.552e-007 3.831e-007 -6.342 -6.417 -0.075 0.00
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.18
Ca 1.990e-002
Ca+2 1.280e-002 5.622e-003 -1.893 -2.250 -0.357 -14.33
CaSO4 7.100e-003 7.185e-003 -2.149 -2.144 0.005 9.49
CaHSO4+ 7.744e-008 6.229e-008 -7.111 -7.206 -0.095 (0)
CaOH+ 3.026e-009 2.434e-009 -8.519 -8.614 -0.095 (0)
H(0) 4.666e-015
H2 2.333e-015 2.361e-015 -14.632 -14.627 0.005 28.37
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -47.769 -47.764 0.005 32.03
S(-2) 2.119e-027
HS- 1.182e-027 9.397e-028 -26.927 -27.027 -0.100 21.00
H2S 9.369e-028 9.480e-028 -27.028 -27.023 0.005 36.52
S-2 6.938e-032 2.988e-032 -31.159 -31.525 -0.366 (0)
S(6) 1.990e-002
SO4-2 1.280e-002 5.487e-003 -1.893 -2.261 -0.368 18.11
CaSO4 7.100e-003 7.185e-003 -2.149 -2.144 0.005 9.49
HSO4- 8.580e-007 6.902e-007 -6.066 -6.161 -0.095 35.30
CaHSO4+ 7.744e-008 6.229e-008 -7.111 -7.206 -0.095 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(356 K, 493 atm)
Anhydrite 0.19 -4.51 -4.70 CaSO4
Gypsum 0.00 -4.51 -4.51 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.12 H2
H2O(g) -0.14 -0.00 0.14 H2O
H2S(g) -25.91 -33.44 -7.53 H2S
O2(g) -44.39 -47.76 -3.37 O2
Sulfur -20.11 -15.96 4.14 S
Reaction step 10.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.01 -4.55 -4.55 1.000e+001 9.981e+000 -1.900e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.899e-002 1.900e-002
S 1.899e-002 1.900e-002
----------------------------Description of solution----------------------------
pH = 6.379 Charge balance
pe = -0.857 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 90 oC) = 6823
Density (g/cm3) = 0.98920
Activity of water = 0.999
Ionic strength = 4.919e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.207e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 90.00
Pressure (atm) = 493.00
Electrical balance (eq) = -2.116e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110884e+002
Total O = 5.562022e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.677e-006 1.334e-006 -5.775 -5.875 -0.100 -3.02
H+ 4.969e-007 4.181e-007 -6.304 -6.379 -0.075 0.00
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.26
Ca 1.899e-002
Ca+2 1.230e-002 5.398e-003 -1.910 -2.268 -0.358 -14.54
CaSO4 6.690e-003 6.767e-003 -2.175 -2.170 0.005 9.54
CaHSO4+ 9.473e-008 7.619e-008 -7.024 -7.118 -0.095 (0)
CaOH+ 2.663e-009 2.142e-009 -8.575 -8.669 -0.095 (0)
H(0) 4.658e-015
H2 2.329e-015 2.356e-015 -14.633 -14.628 0.005 28.37
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -46.283 -46.278 0.005 32.22
S(-2) 5.591e-028
HS- 3.026e-028 2.406e-028 -27.519 -27.619 -0.100 20.82
H2S 2.565e-028 2.594e-028 -27.591 -27.586 0.005 36.53
S-2 2.204e-032 9.496e-033 -31.657 -32.022 -0.366 (0)
S(6) 1.899e-002
SO4-2 1.230e-002 5.274e-003 -1.910 -2.278 -0.368 17.41
CaSO4 6.690e-003 6.767e-003 -2.175 -2.170 0.005 9.54
HSO4- 1.088e-006 8.751e-007 -5.963 -6.058 -0.095 35.20
CaHSO4+ 9.473e-008 7.619e-008 -7.024 -7.118 -0.095 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(363 K, 493 atm)
Anhydrite 0.26 -4.55 -4.80 CaSO4
Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O
H2(g) -11.51 -14.63 -3.12 H2
H2O(g) -0.03 -0.00 0.03 H2O
H2S(g) -26.46 -34.00 -7.54 H2S
O2(g) -42.90 -46.28 -3.38 O2
Sulfur -20.58 -16.54 4.03 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
USE solution 1
USE equilibrium_phases 1
USE reaction_temperature 1
REACTION_PRESSURE 3
987
USER_GRAPH
20 plot_xy tc, tot("Ca"), color = Red, symbol = None
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.09 -4.08 -3.99 1.000e+001 9.962e+000 -3.767e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.762e-002 3.767e-002
S 3.762e-002 3.767e-002
----------------------------Description of solution----------------------------
pH = 6.855 Charge balance
pe = -1.376 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 30 oC) = 4795
Density (g/cm3) = 1.04102
Activity of water = 0.999
Ionic strength = 8.991e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.205e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 30.00
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111631e+002
Total O = 5.573223e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.765e-007 2.148e-007 -6.558 -6.668 -0.110 -0.79
H+ 1.670e-007 1.395e-007 -6.777 -6.855 -0.078 0.00
H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 17.39
Ca 3.762e-002
Ca+2 2.248e-002 9.365e-003 -1.648 -2.029 -0.380 -11.79
CaSO4 1.514e-002 1.546e-002 -1.820 -1.811 0.009 9.73
CaHSO4+ 1.929e-008 1.532e-008 -7.715 -7.815 -0.100 (0)
CaOH+ 1.402e-008 1.113e-008 -7.853 -7.953 -0.100 (0)
H(0) 4.740e-015
H2 2.370e-015 2.420e-015 -14.625 -14.616 0.009 28.25
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -62.453 -62.444 0.009 29.53
S(-2) 1.837e-021
HS- 1.265e-021 9.826e-022 -20.898 -21.008 -0.110 21.32
H2S 5.718e-022 5.838e-022 -21.243 -21.234 0.009 35.86
S-2 4.640e-026 1.868e-026 -25.334 -25.729 -0.395 (0)
S(6) 3.762e-002
SO4-2 2.248e-002 8.976e-003 -1.648 -2.047 -0.399 21.44
CaSO4 1.514e-002 1.546e-002 -1.820 -1.811 0.009 9.73
HSO4- 1.040e-007 8.255e-008 -6.983 -7.083 -0.100 34.04
CaHSO4+ 1.929e-008 1.532e-008 -7.715 -7.815 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(303 K, 987 atm)
Anhydrite -0.42 -4.08 -3.65 CaSO4
Gypsum 0.00 -4.08 -4.08 CaSO4:2H2O
H2(g) -11.50 -14.62 -3.11 H2
H2O(g) -1.08 -0.00 1.08 H2O
H2S(g) -20.71 -27.86 -7.15 H2S
O2(g) -58.92 -62.44 -3.53 O2
Sulfur -15.87 -10.28 5.60 S
Reaction step 2.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.01 -4.11 -4.10 1.000e+001 9.963e+000 -3.682e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.678e-002 3.682e-002
S 3.678e-002 3.682e-002
----------------------------Description of solution----------------------------
pH = 6.774 Charge balance
pe = -1.298 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 36 oC) = 5300
Density (g/cm3) = 1.03816
Activity of water = 0.999
Ionic strength = 8.666e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.205e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 36.67
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111597e+002
Total O = 5.572716e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.600e-007 2.800e-007 -6.444 -6.553 -0.109 -0.67
H+ 2.014e-007 1.683e-007 -6.696 -6.774 -0.078 0.00
H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 17.43
Ca 3.678e-002
Ca+2 2.166e-002 9.033e-003 -1.664 -2.044 -0.380 -11.63
CaSO4 1.511e-002 1.542e-002 -1.821 -1.812 0.009 9.80
CaHSO4+ 2.531e-008 2.010e-008 -7.597 -7.697 -0.100 (0)
CaOH+ 1.121e-008 8.899e-009 -7.950 -8.051 -0.100 (0)
H(0) 4.643e-015
H2 2.322e-015 2.368e-015 -14.634 -14.626 0.009 28.25
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -60.381 -60.373 0.009 29.80
S(-2) 2.885e-022
HS- 1.965e-022 1.528e-022 -21.707 -21.816 -0.109 21.43
H2S 9.201e-023 9.386e-023 -22.036 -22.028 0.009 35.88
S-2 8.612e-027 3.474e-027 -26.065 -26.459 -0.394 (0)
S(6) 3.678e-002
SO4-2 2.166e-002 8.670e-003 -1.664 -2.062 -0.398 21.88
CaSO4 1.511e-002 1.542e-002 -1.821 -1.812 0.009 9.80
HSO4- 1.443e-007 1.146e-007 -6.841 -6.941 -0.100 34.25
CaHSO4+ 2.531e-008 2.010e-008 -7.597 -7.697 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(309 K, 987 atm)
Anhydrite -0.35 -4.11 -3.76 CaSO4
Gypsum 0.00 -4.11 -4.11 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.12 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -21.43 -28.59 -7.16 H2S
O2(g) -56.82 -60.37 -3.55 O2
Sulfur -16.50 -11.08 5.43 S
Reaction step 3.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.01 -4.14 -4.13 1.000e+001 9.964e+000 -3.585e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.580e-002 3.585e-002
S 3.580e-002 3.585e-002
----------------------------Description of solution----------------------------
pH = 6.698 Charge balance
pe = -1.228 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 43 oC) = 5796
Density (g/cm3) = 1.03510
Activity of water = 0.999
Ionic strength = 8.355e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.205e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 43.33
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111558e+002
Total O = 5.572132e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.620e-007 3.595e-007 -6.335 -6.444 -0.109 -0.60
H+ 2.399e-007 2.004e-007 -6.620 -6.698 -0.078 0.00
H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 17.48
Ca 3.580e-002
Ca+2 2.089e-002 8.712e-003 -1.680 -2.060 -0.380 -11.53
CaSO4 1.492e-002 1.521e-002 -1.826 -1.818 0.008 9.86
CaHSO4+ 3.301e-008 2.621e-008 -7.481 -7.582 -0.100 (0)
CaOH+ 9.078e-009 7.207e-009 -8.042 -8.142 -0.100 (0)
H(0) 4.600e-015
H2 2.300e-015 2.345e-015 -14.638 -14.630 0.008 28.24
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -58.406 -58.397 0.008 30.04
S(-2) 5.066e-023
HS- 3.403e-023 2.648e-023 -22.468 -22.577 -0.109 21.48
H2S 1.663e-023 1.695e-023 -22.779 -22.771 0.008 35.90
S-2 1.788e-027 7.223e-028 -26.748 -27.141 -0.394 (0)
S(6) 3.580e-002
SO4-2 2.089e-002 8.375e-003 -1.680 -2.077 -0.397 22.16
CaSO4 1.492e-002 1.521e-002 -1.826 -1.818 0.008 9.86
HSO4- 1.979e-007 1.572e-007 -6.703 -6.804 -0.100 34.41
CaHSO4+ 3.301e-008 2.621e-008 -7.481 -7.582 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(316 K, 987 atm)
Anhydrite -0.27 -4.14 -3.87 CaSO4
Gypsum 0.00 -4.14 -4.14 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.13 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -22.11 -29.28 -7.17 H2S
O2(g) -54.82 -58.40 -3.58 O2
Sulfur -17.10 -11.83 5.27 S
Reaction step 4.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.00 -4.17 -4.16 1.000e+001 9.965e+000 -3.475e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.471e-002 3.475e-002
S 3.471e-002 3.475e-002
----------------------------Description of solution----------------------------
pH = 6.628 Charge balance
pe = -1.169 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 6277
Density (g/cm3) = 1.03186
Activity of water = 0.999
Ionic strength = 8.054e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.205e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 50.00
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111514e+002
Total O = 5.571472e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.856e-007 4.560e-007 -6.232 -6.341 -0.109 -0.60
H+ 2.819e-007 2.355e-007 -6.550 -6.628 -0.078 0.00
H2O 5.551e+001 9.991e-001 1.744 -0.000 0.000 17.54
Ca 3.471e-002
Ca+2 2.014e-002 8.399e-003 -1.696 -2.076 -0.380 -11.48
CaSO4 1.457e-002 1.484e-002 -1.836 -1.828 0.008 9.91
CaHSO4+ 4.268e-008 3.388e-008 -7.370 -7.470 -0.100 (0)
CaOH+ 7.450e-009 5.914e-009 -8.128 -8.228 -0.100 (0)
H(0) 4.673e-015
H2 2.337e-015 2.380e-015 -14.631 -14.623 0.008 28.24
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -56.532 -56.524 0.008 30.25
S(-2) 1.045e-023
HS- 6.906e-024 5.377e-024 -23.161 -23.269 -0.109 21.51
H2S 3.541e-024 3.607e-024 -23.451 -23.443 0.008 35.91
S-2 4.363e-028 1.765e-028 -27.360 -27.753 -0.393 (0)
S(6) 3.471e-002
SO4-2 2.013e-002 8.085e-003 -1.696 -2.092 -0.396 22.29
CaSO4 1.457e-002 1.484e-002 -1.836 -1.828 0.008 9.91
HSO4- 2.682e-007 2.130e-007 -6.571 -6.672 -0.100 34.52
CaHSO4+ 4.268e-008 3.388e-008 -7.370 -7.470 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 987 atm)
Anhydrite -0.20 -4.17 -3.97 CaSO4
Gypsum 0.00 -4.17 -4.17 CaSO4:2H2O
H2(g) -11.49 -14.62 -3.14 H2
H2O(g) -0.63 -0.00 0.63 H2O
H2S(g) -22.72 -29.90 -7.17 H2S
O2(g) -52.93 -56.52 -3.60 O2
Sulfur -17.64 -12.53 5.12 S
Reaction step 5.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum -0.00 -4.20 -4.20 1.000e+001 9.966e+000 -3.354e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.350e-002 3.354e-002
S 3.350e-002 3.354e-002
----------------------------Description of solution----------------------------
pH = 6.564 Charge balance
pe = -1.112 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 56 oC) = 6737
Density (g/cm3) = 1.02846
Activity of water = 0.999
Ionic strength = 7.758e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.205e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 56.67
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111466e+002
Total O = 5.570744e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.345e-007 5.723e-007 -6.134 -6.242 -0.108 -0.65
H+ 3.268e-007 2.729e-007 -6.486 -6.564 -0.078 0.00
H2O 5.551e+001 9.991e-001 1.744 -0.000 0.000 17.59
Ca 3.350e-002
Ca+2 1.939e-002 8.090e-003 -1.712 -2.092 -0.380 -11.48
CaSO4 1.410e-002 1.436e-002 -1.851 -1.843 0.008 9.95
CaHSO4+ 5.466e-008 4.338e-008 -7.262 -7.363 -0.100 (0)
CaOH+ 6.192e-009 4.915e-009 -8.208 -8.308 -0.100 (0)
H(0) 4.669e-015
H2 2.335e-015 2.377e-015 -14.632 -14.624 0.008 28.24
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -54.721 -54.713 0.008 30.44
S(-2) 2.132e-024
HS- 1.384e-024 1.078e-024 -23.859 -23.967 -0.108 21.49
H2S 7.480e-025 7.615e-025 -24.126 -24.118 0.008 35.93
S-2 1.055e-028 4.274e-029 -27.977 -28.369 -0.393 (0)
S(6) 3.350e-002
SO4-2 1.939e-002 7.799e-003 -1.712 -2.108 -0.396 22.29
CaSO4 1.410e-002 1.436e-002 -1.851 -1.843 0.008 9.95
HSO4- 3.590e-007 2.850e-007 -6.445 -6.545 -0.100 34.59
CaHSO4+ 5.466e-008 4.338e-008 -7.262 -7.363 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(329 K, 987 atm)
Anhydrite -0.13 -4.20 -4.07 CaSO4
Gypsum 0.00 -4.20 -4.20 CaSO4:2H2O
H2(g) -11.49 -14.62 -3.14 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -23.35 -30.53 -7.18 H2S
O2(g) -51.10 -54.71 -3.61 O2
Sulfur -18.19 -13.21 4.97 S
Reaction step 6.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.23 -4.23 1.000e+001 9.968e+000 -3.223e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.219e-002 3.223e-002
S 3.219e-002 3.223e-002
----------------------------Description of solution----------------------------
pH = 6.506 Charge balance
pe = -1.061 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 7170
Density (g/cm3) = 1.02490
Activity of water = 0.999
Ionic strength = 7.465e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.205e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 63.33
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111413e+002
Total O = 5.569959e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 9.128e-007 7.116e-007 -6.040 -6.148 -0.108 -0.74
H+ 3.739e-007 3.121e-007 -6.427 -6.506 -0.078 0.00
H2O 5.551e+001 9.991e-001 1.744 -0.000 0.000 17.65
Ca 3.219e-002
Ca+2 1.866e-002 7.786e-003 -1.729 -2.109 -0.380 -11.50
CaSO4 1.353e-002 1.376e-002 -1.869 -1.861 0.007 9.99
CaHSO4+ 6.928e-008 5.499e-008 -7.159 -7.260 -0.100 (0)
CaOH+ 5.211e-009 4.136e-009 -8.283 -8.383 -0.100 (0)
H(0) 4.675e-015
H2 2.337e-015 2.378e-015 -14.631 -14.624 0.007 28.23
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -52.982 -52.974 0.007 30.62
S(-2) 4.620e-025
HS- 2.939e-025 2.291e-025 -24.532 -24.640 -0.108 21.45
H2S 1.681e-025 1.710e-025 -24.774 -24.767 0.007 35.94
S-2 2.714e-029 1.100e-029 -28.566 -28.958 -0.392 (0)
S(6) 3.219e-002
SO4-2 1.866e-002 7.516e-003 -1.729 -2.124 -0.395 22.19
CaSO4 1.353e-002 1.376e-002 -1.869 -1.861 0.007 9.99
HSO4- 4.747e-007 3.767e-007 -6.324 -6.424 -0.100 34.63
CaHSO4+ 6.928e-008 5.499e-008 -7.159 -7.260 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 987 atm)
Anhydrite -0.06 -4.23 -4.18 CaSO4
Gypsum 0.00 -4.23 -4.23 CaSO4:2H2O
H2(g) -11.49 -14.62 -3.14 H2
H2O(g) -0.37 -0.00 0.37 H2O
H2S(g) -23.96 -31.15 -7.18 H2S
O2(g) -49.35 -52.97 -3.62 O2
Sulfur -18.72 -13.88 4.84 S
Reaction step 7.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.27 -4.27 1.000e+001 9.969e+000 -3.085e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.081e-002 3.085e-002
S 3.081e-002 3.085e-002
----------------------------Description of solution----------------------------
pH = 6.453 Charge balance
pe = -1.014 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 70 oC) = 7574
Density (g/cm3) = 1.02119
Activity of water = 0.999
Ionic strength = 7.176e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 70.00
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111358e+002
Total O = 5.569130e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.125e-006 8.775e-007 -5.949 -6.057 -0.108 -0.87
H+ 4.223e-007 3.525e-007 -6.374 -6.453 -0.078 0.00
H2O 5.551e+001 9.992e-001 1.744 -0.000 0.000 17.71
Ca 3.081e-002
Ca+2 1.794e-002 7.485e-003 -1.746 -2.126 -0.380 -11.57
CaSO4 1.287e-002 1.309e-002 -1.890 -1.883 0.007 10.02
CaHSO4+ 8.693e-008 6.898e-008 -7.061 -7.161 -0.100 (0)
CaOH+ 4.437e-009 3.521e-009 -8.353 -8.453 -0.100 (0)
H(0) 4.659e-015
H2 2.330e-015 2.368e-015 -14.633 -14.626 0.007 28.23
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -51.307 -51.300 0.007 30.79
S(-2) 1.034e-025
HS- 6.429e-026 5.015e-026 -25.192 -25.300 -0.108 21.38
H2S 3.907e-026 3.972e-026 -25.408 -25.401 0.007 35.95
S-2 7.211e-030 2.928e-030 -29.142 -29.533 -0.391 (0)
S(6) 3.081e-002
SO4-2 1.794e-002 7.235e-003 -1.746 -2.141 -0.394 21.97
CaSO4 1.287e-002 1.309e-002 -1.890 -1.883 0.007 10.02
HSO4- 6.200e-007 4.920e-007 -6.208 -6.308 -0.100 34.63
CaHSO4+ 8.693e-008 6.898e-008 -7.061 -7.161 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(343 K, 987 atm)
Anhydrite 0.01 -4.27 -4.28 CaSO4
Gypsum 0.00 -4.27 -4.27 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.25 -0.00 0.25 H2O
H2S(g) -24.56 -31.75 -7.19 H2S
O2(g) -47.67 -51.30 -3.63 O2
Sulfur -19.24 -14.52 4.71 S
Reaction step 8.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.00 -4.30 -4.31 1.000e+001 9.971e+000 -2.942e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.939e-002 2.942e-002
S 2.939e-002 2.942e-002
----------------------------Description of solution----------------------------
pH = 6.405 Charge balance
pe = -0.974 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 76 oC) = 7945
Density (g/cm3) = 1.01734
Activity of water = 0.999
Ionic strength = 6.891e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 76.67
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111301e+002
Total O = 5.568272e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.376e-006 1.074e-006 -5.861 -5.969 -0.108 -1.05
H+ 4.711e-007 3.932e-007 -6.327 -6.405 -0.079 0.00
H2O 5.551e+001 9.992e-001 1.744 -0.000 0.000 17.77
Ca 2.939e-002
Ca+2 1.723e-002 7.189e-003 -1.764 -2.143 -0.380 -11.67
CaSO4 1.216e-002 1.235e-002 -1.915 -1.908 0.007 10.05
CaHSO4+ 1.080e-007 8.568e-008 -6.967 -7.067 -0.100 (0)
CaOH+ 3.821e-009 3.032e-009 -8.418 -8.518 -0.100 (0)
H(0) 4.666e-015
H2 2.333e-015 2.371e-015 -14.632 -14.625 0.007 28.23
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -49.699 -49.692 0.007 30.95
S(-2) 2.470e-026
HS- 1.499e-026 1.170e-026 -25.824 -25.932 -0.108 21.29
H2S 9.707e-027 9.862e-027 -26.013 -26.006 0.007 35.96
S-2 2.049e-030 8.327e-031 -29.689 -30.079 -0.391 (0)
S(6) 2.939e-002
SO4-2 1.723e-002 6.958e-003 -1.764 -2.157 -0.394 21.66
CaSO4 1.216e-002 1.235e-002 -1.915 -1.908 0.007 10.05
HSO4- 8.007e-007 6.354e-007 -6.097 -6.197 -0.100 34.61
CaHSO4+ 1.080e-007 8.568e-008 -6.967 -7.067 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(349 K, 987 atm)
Anhydrite 0.08 -4.30 -4.38 CaSO4
Gypsum 0.00 -4.30 -4.30 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.13 H2
H2O(g) -0.13 -0.00 0.13 H2O
H2S(g) -25.14 -32.34 -7.19 H2S
O2(g) -46.06 -49.69 -3.63 O2
Sulfur -19.73 -15.14 4.59 S
Reaction step 9.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.01 -4.34 -4.34 1.000e+001 9.972e+000 -2.796e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.793e-002 2.796e-002
S 2.793e-002 2.796e-002
----------------------------Description of solution----------------------------
pH = 6.363 Charge balance
pe = -0.937 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 83 oC) = 8284
Density (g/cm3) = 1.01335
Activity of water = 0.999
Ionic strength = 6.610e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 83.33
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111243e+002
Total O = 5.567397e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.672e-006 1.306e-006 -5.777 -5.884 -0.107 -1.26
H+ 5.195e-007 4.335e-007 -6.284 -6.363 -0.079 0.00
H2O 5.551e+001 9.992e-001 1.744 -0.000 0.000 17.84
Ca 2.793e-002
Ca+2 1.652e-002 6.898e-003 -1.782 -2.161 -0.379 -11.80
CaSO4 1.141e-002 1.158e-002 -1.943 -1.936 0.007 10.08
CaHSO4+ 1.328e-007 1.054e-007 -6.877 -6.977 -0.100 (0)
CaOH+ 3.325e-009 2.638e-009 -8.478 -8.579 -0.100 (0)
H(0) 4.656e-015
H2 2.328e-015 2.364e-015 -14.633 -14.626 0.007 28.23
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -48.149 -48.142 0.007 31.10
S(-2) 6.076e-027
HS- 3.590e-027 2.804e-027 -26.445 -26.552 -0.107 21.16
H2S 2.485e-027 2.523e-027 -26.605 -26.598 0.007 35.97
S-2 5.994e-031 2.440e-031 -30.222 -30.613 -0.390 (0)
S(6) 2.793e-002
SO4-2 1.652e-002 6.685e-003 -1.782 -2.175 -0.393 21.25
CaSO4 1.141e-002 1.158e-002 -1.943 -1.936 0.007 10.08
HSO4- 1.023e-006 8.114e-007 -5.990 -6.091 -0.100 34.56
CaHSO4+ 1.328e-007 1.054e-007 -6.877 -6.977 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(356 K, 987 atm)
Anhydrite 0.14 -4.34 -4.48 CaSO4
Gypsum 0.00 -4.34 -4.34 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.12 H2
H2O(g) -0.02 -0.00 0.01 H2O
H2S(g) -25.72 -32.92 -7.20 H2S
O2(g) -44.51 -48.14 -3.63 O2
Sulfur -20.22 -15.75 4.48 S
Reaction step 10.
Using solution 1.
Using pure phase assemblage 1.
Using temperature 1.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gypsum 0.01 -4.37 -4.38 1.000e+001 9.974e+000 -2.649e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.647e-002 2.649e-002
S 2.647e-002 2.649e-002
----------------------------Description of solution----------------------------
pH = 6.325 Charge balance
pe = -0.905 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 90 oC) = 8588
Density (g/cm3) = 1.00924
Activity of water = 0.999
Ionic strength = 6.334e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 2.206e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 90.00
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.111184e+002
Total O = 5.566517e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.018e-006 1.578e-006 -5.695 -5.802 -0.107 -1.51
H+ 5.667e-007 4.728e-007 -6.247 -6.325 -0.079 0.00
H2O 5.551e+001 9.993e-001 1.744 -0.000 0.000 17.91
Ca 2.647e-002
Ca+2 1.584e-002 6.613e-003 -1.800 -2.180 -0.379 -11.96
CaSO4 1.063e-002 1.079e-002 -1.973 -1.967 0.006 10.10
CaHSO4+ 1.619e-007 1.285e-007 -6.791 -6.891 -0.100 (0)
CaOH+ 2.923e-009 2.319e-009 -8.534 -8.635 -0.100 (0)
H(0) 4.649e-015
H2 2.324e-015 2.358e-015 -14.634 -14.627 0.006 28.22
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -46.655 -46.649 0.006 31.25
S(-2) 1.563e-027
HS- 8.969e-028 7.010e-028 -27.047 -27.154 -0.107 21.02
H2S 6.657e-028 6.754e-028 -27.177 -27.170 0.006 35.97
S-2 1.834e-031 7.478e-032 -30.737 -31.126 -0.390 (0)
S(6) 2.647e-002
SO4-2 1.583e-002 6.418e-003 -1.800 -2.193 -0.392 20.75
CaSO4 1.063e-002 1.079e-002 -1.973 -1.967 0.006 10.10
HSO4- 1.293e-006 1.026e-006 -5.889 -5.989 -0.100 34.49
CaHSO4+ 1.619e-007 1.285e-007 -6.791 -6.891 -0.100 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(363 K, 987 atm)
Anhydrite 0.21 -4.37 -4.58 CaSO4
Gypsum 0.00 -4.37 -4.37 CaSO4:2H2O
H2(g) -11.51 -14.63 -3.12 H2
H2O(g) 0.09 -0.00 -0.09 H2O
H2S(g) -26.27 -33.48 -7.20 H2S
O2(g) -43.02 -46.65 -3.63 O2
Sulfur -20.70 -16.33 4.37 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
USE solution 1
EQUILIBRIUM_PHASES 4
Anhydrite
REACTION_TEMPERATURE 4
50 170 in 10
USER_GRAPH
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.54 -4.54 1.000e+001 9.982e+000 -1.770e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.770e-002 1.770e-002
S 1.770e-002 1.770e-002
----------------------------Description of solution----------------------------
pH = 6.771 Charge balance
pe = -1.081 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 3825
Density (g/cm3) = 0.99037
Activity of water = 1.000
Ionic strength = 4.667e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 50.00
Electrical balance (eq) = -2.377e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.557702e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.995e-007 3.230e-007 -6.398 -6.491 -0.092 -3.39
H+ 1.991e-007 1.694e-007 -6.701 -6.771 -0.070 0.00
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.23
Ca 1.770e-002
Ca+2 1.167e-002 5.431e-003 -1.933 -2.265 -0.332 -17.10
CaSO4 6.034e-003 6.099e-003 -2.219 -2.215 0.005 8.19
CaHSO4+ 1.267e-008 1.036e-008 -7.897 -7.985 -0.087 (0)
CaOH+ 6.504e-009 5.317e-009 -8.187 -8.274 -0.087 (0)
H(0) 4.642e-015
H2 2.321e-015 2.346e-015 -14.634 -14.630 0.005 28.59
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -55.682 -55.677 0.005 31.92
S(-2) 9.715e-025
HS- 5.854e-025 4.733e-025 -24.233 -24.325 -0.092 21.35
H2S 3.862e-025 3.903e-025 -24.413 -24.409 0.005 37.24
S-2 3.583e-030 1.638e-030 -29.446 -29.786 -0.340 (0)
S(6) 1.770e-002
SO4-2 1.167e-002 5.312e-003 -1.933 -2.275 -0.342 16.60
CaSO4 6.034e-003 6.099e-003 -2.219 -2.215 0.005 8.19
HSO4- 1.940e-007 1.586e-007 -6.712 -6.800 -0.087 36.37
CaHSO4+ 1.267e-008 1.036e-008 -7.897 -7.985 -0.087 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 1 atm)
Anhydrite 0.00 -4.54 -4.54 CaSO4
Gypsum 0.08 -4.54 -4.62 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.92 -0.00 0.92 H2O
H2S(g) -23.15 -31.10 -7.95 H2S
O2(g) -52.65 -55.68 -3.03 O2
Sulfur -17.37 -13.03 4.34 S
Reaction step 2.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.72 -4.72 1.000e+001 9.987e+000 -1.324e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.324e-002 1.324e-002
S 1.324e-002 1.324e-002
----------------------------Description of solution----------------------------
pH = 6.627 Charge balance
pe = -0.962 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 3694
Density (g/cm3) = 0.98319
Activity of water = 1.000
Ionic strength = 3.578e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 63.33
Electrical balance (eq) = -2.229e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.555916e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.943e-007 4.886e-007 -6.226 -6.311 -0.085 -3.69
H+ 2.747e-007 2.359e-007 -6.561 -6.627 -0.066 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.36
Ca 1.324e-002
Ca+2 8.944e-003 4.380e-003 -2.048 -2.358 -0.310 -17.25
CaSO4 4.293e-003 4.328e-003 -2.367 -2.364 0.004 8.43
CaHSO4+ 1.616e-008 1.340e-008 -7.791 -7.873 -0.082 (0)
CaOH+ 3.717e-009 3.081e-009 -8.430 -8.511 -0.082 (0)
H(0) 4.667e-015
H2 2.334e-015 2.353e-015 -14.632 -14.628 0.004 28.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -52.165 -52.162 0.004 32.52
S(-2) 4.396e-026
HS- 2.481e-026 2.040e-026 -25.605 -25.690 -0.085 21.26
H2S 1.914e-026 1.930e-026 -25.718 -25.714 0.004 37.26
S-2 2.214e-031 1.070e-031 -30.655 -30.971 -0.316 (0)
S(6) 1.324e-002
SO4-2 8.944e-003 4.307e-003 -2.048 -2.366 -0.317 15.92
CaSO4 4.293e-003 4.328e-003 -2.367 -2.364 0.004 8.43
HSO4- 3.069e-007 2.544e-007 -6.513 -6.595 -0.082 36.49
CaHSO4+ 1.616e-008 1.340e-008 -7.791 -7.873 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite 0.00 -4.72 -4.72 CaSO4
Gypsum -0.06 -4.72 -4.67 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.64 -0.00 0.64 H2O
H2S(g) -24.38 -32.32 -7.93 H2S
O2(g) -49.09 -52.16 -3.07 O2
Sulfur -18.47 -14.38 4.09 S
Reaction step 3.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------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+001 9.990e+000 -9.789e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.789e-003 9.789e-003
S 9.789e-003 9.789e-003
----------------------------Description of solution----------------------------
pH = 6.504 Charge balance
pe = -0.860 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 76 oC) = 3449
Density (g/cm3) = 0.97513
Activity of water = 1.000
Ionic strength = 2.722e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 76.67
Electrical balance (eq) = -2.211e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.554537e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 8.465e-007 7.070e-007 -6.072 -6.151 -0.078 -4.27
H+ 3.614e-007 3.131e-007 -6.442 -6.504 -0.062 0.00
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.50
Ca 9.789e-003
Ca+2 6.806e-003 3.506e-003 -2.167 -2.455 -0.288 -17.65
CaSO4 2.984e-003 3.002e-003 -2.525 -2.523 0.003 8.62
CaHSO4+ 1.970e-008 1.655e-008 -7.705 -7.781 -0.076 (0)
CaOH+ 2.211e-009 1.858e-009 -8.655 -8.731 -0.076 (0)
H(0) 4.664e-015
H2 2.332e-015 2.347e-015 -14.632 -14.630 0.003 28.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -48.912 -48.910 0.003 33.05
S(-2) 2.401e-027
HS- 1.249e-027 1.043e-027 -26.903 -26.982 -0.078 20.98
H2S 1.152e-027 1.159e-027 -26.939 -26.936 0.003 37.28
S-2 1.611e-032 8.213e-033 -31.793 -32.086 -0.293 (0)
S(6) 9.789e-003
SO4-2 6.805e-003 3.461e-003 -2.167 -2.461 -0.294 14.60
CaSO4 2.984e-003 3.002e-003 -2.525 -2.523 0.003 8.62
HSO4- 4.674e-007 3.927e-007 -6.330 -6.406 -0.076 36.41
CaHSO4+ 1.970e-008 1.655e-008 -7.705 -7.781 -0.076 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(349 K, 1 atm)
Anhydrite 0.00 -4.92 -4.92 CaSO4
Gypsum -0.19 -4.92 -4.72 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.13 H2
H2O(g) -0.39 -0.00 0.39 H2O
H2S(g) -25.55 -33.49 -7.93 H2S
O2(g) -45.81 -48.91 -3.10 O2
Sulfur -19.50 -15.65 3.85 S
Reaction step 4.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -5.11 -5.11 1.000e+001 9.993e+000 -7.190e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 7.190e-003 7.190e-003
S 7.190e-003 7.190e-003
----------------------------Description of solution----------------------------
pH = 6.400 Charge balance
pe = -0.775 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 90 oC) = 3136
Density (g/cm3) = 0.96626
Activity of water = 1.000
Ionic strength = 2.062e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 90.00
Electrical balance (eq) = -2.209e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.553498e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.164e-006 9.867e-007 -5.934 -6.006 -0.072 -5.12
H+ 4.550e-007 3.978e-007 -6.342 -6.400 -0.058 0.00
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.66
Ca 7.190e-003
Ca+2 5.155e-003 2.789e-003 -2.288 -2.554 -0.267 -18.28
CaSO4 2.035e-003 2.044e-003 -2.691 -2.689 0.002 8.76
CaHSO4+ 2.304e-008 1.962e-008 -7.637 -7.707 -0.070 (0)
CaOH+ 1.367e-009 1.164e-009 -8.864 -8.934 -0.070 (0)
H(0) 4.659e-015
H2 2.330e-015 2.341e-015 -14.633 -14.631 0.002 28.57
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -45.899 -45.896 0.002 33.54
S(-2) 1.585e-028
H2S 8.381e-029 8.421e-029 -28.077 -28.075 0.002 37.30
HS- 7.471e-029 6.333e-029 -28.127 -28.198 -0.072 20.50
S-2 1.385e-033 7.438e-034 -32.858 -33.129 -0.270 (0)
S(6) 7.190e-003
SO4-2 5.154e-003 2.762e-003 -2.288 -2.559 -0.271 12.64
CaSO4 2.035e-003 2.044e-003 -2.691 -2.689 0.002 8.76
HSO4- 6.871e-007 5.850e-007 -6.163 -6.233 -0.070 36.14
CaHSO4+ 2.304e-008 1.962e-008 -7.637 -7.707 -0.070 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(363 K, 1 atm)
Anhydrite 0.00 -5.11 -5.11 CaSO4
Gypsum -0.32 -5.11 -4.79 CaSO4:2H2O
H2(g) -11.51 -14.63 -3.12 H2
H2O(g) -0.16 -0.00 0.16 H2O
H2S(g) -26.66 -34.60 -7.94 H2S
O2(g) -42.78 -45.90 -3.11 O2
Sulfur -20.46 -16.82 3.64 S
Reaction step 5.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -5.31 -5.31 1.000e+001 9.995e+000 -5.263e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 5.263e-003 5.263e-003
S 5.263e-003 5.263e-003
----------------------------Description of solution----------------------------
pH = 6.314 Charge balance
pe = -0.707 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 103 oC) = 2794
Density (g/cm3) = 0.95664
Activity of water = 1.000
Ionic strength = 1.558e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 103.33
Pressure (atm) = 1.12
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.552727e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.554e-006 1.336e-006 -5.809 -5.874 -0.066 -6.27
H+ 5.505e-007 4.855e-007 -6.259 -6.314 -0.055 0.00
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.85
Ca 5.263e-003
Ca+2 3.896e-003 2.209e-003 -2.409 -2.656 -0.246 -19.14
CaSO4 1.367e-003 1.372e-003 -2.864 -2.863 0.002 8.89
CaHSO4+ 2.598e-008 2.241e-008 -7.585 -7.650 -0.064 (0)
CaOH+ 8.756e-010 7.550e-010 -9.058 -9.122 -0.064 (0)
H(0) 4.654e-015
H2 2.327e-015 2.336e-015 -14.633 -14.632 0.002 28.57
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -43.098 -43.097 0.002 34.02
S(-2) 1.246e-029
H2S 7.233e-030 7.259e-030 -29.141 -29.139 0.002 37.31
HS- 5.224e-030 4.490e-030 -29.282 -29.348 -0.066 19.83
S-2 1.388e-034 7.826e-035 -33.858 -34.106 -0.249 (0)
S(6) 5.263e-003
SO4-2 3.895e-003 2.193e-003 -2.409 -2.659 -0.250 10.03
CaSO4 1.367e-003 1.372e-003 -2.864 -2.863 0.002 8.89
HSO4- 9.781e-007 8.434e-007 -6.010 -6.074 -0.064 35.69
CaHSO4+ 2.598e-008 2.241e-008 -7.585 -7.650 -0.064 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(376 K, 1 atm)
Anhydrite 0.00 -5.31 -5.31 CaSO4
Gypsum -0.44 -5.31 -4.87 CaSO4:2H2O
H2(g) -11.54 -14.63 -3.09 H2
H2O(g) 0.05 -0.00 -0.05 H2O
H2S(g) -27.71 -35.66 -7.95 H2S
O2(g) -39.98 -43.10 -3.11 O2
Sulfur -21.36 -17.93 3.43 S
Reaction step 6.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -5.52 -5.52 1.000e+001 9.996e+000 -3.852e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.852e-003 3.852e-003
S 3.852e-003 3.852e-003
----------------------------Description of solution----------------------------
pH = 6.243 Charge balance
pe = -0.654 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 116 oC) = 2452
Density (g/cm3) = 0.94629
Activity of water = 1.000
Ionic strength = 1.178e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 116.67
Pressure (atm) = 1.76
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.552162e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.023e-006 1.761e-006 -5.694 -5.754 -0.060 -7.73
H+ 6.426e-007 5.715e-007 -6.192 -6.243 -0.051 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 19.05
Ca 3.852e-003
Ca+2 2.944e-003 1.745e-003 -2.531 -2.758 -0.227 -20.28
CaSO4 9.075e-004 9.099e-004 -3.042 -3.041 0.001 8.99
CaHSO4+ 2.839e-008 2.477e-008 -7.547 -7.606 -0.059 (0)
CaOH+ 5.805e-010 5.066e-010 -9.236 -9.295 -0.059 (0)
H(0) 4.662e-015
H2 2.331e-015 2.337e-015 -14.632 -14.631 0.001 28.57
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -40.493 -40.492 0.001 34.51
S(-2) 1.161e-030
H2S 7.356e-031 7.376e-031 -30.133 -30.132 0.001 37.32
HS- 4.251e-031 3.701e-031 -30.372 -30.432 -0.060 18.94
S-2 1.618e-035 9.545e-036 -34.791 -35.020 -0.229 (0)
S(6) 3.852e-003
SO4-2 2.943e-003 1.734e-003 -2.531 -2.761 -0.230 6.66
CaSO4 9.075e-004 9.099e-004 -3.042 -3.041 0.001 8.99
HSO4- 1.353e-006 1.180e-006 -5.869 -5.928 -0.059 35.04
CaHSO4+ 2.839e-008 2.477e-008 -7.547 -7.606 -0.059 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(389 K, 2 atm)
Anhydrite 0.00 -5.52 -5.52 CaSO4
Gypsum -0.56 -5.52 -4.96 CaSO4:2H2O
H2(g) -11.56 -14.63 -3.07 H2
H2O(g) 0.24 -0.00 -0.24 H2O
H2S(g) -28.71 -36.67 -7.97 H2S
O2(g) -37.39 -40.49 -3.10 O2
Sulfur -22.20 -18.95 3.25 S
Reaction step 7.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -5.73 -5.73 1.000e+001 9.997e+000 -2.824e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.824e-003 2.824e-003
S 2.824e-003 2.824e-003
----------------------------Description of solution----------------------------
pH = 6.187 Charge balance
pe = -0.614 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 130 oC) = 2126
Density (g/cm3) = 0.93523
Activity of water = 1.000
Ionic strength = 8.908e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 130.00
Pressure (atm) = 2.67
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+002
Total O = 5.551751e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.577e-006 2.270e-006 -5.589 -5.644 -0.055 -9.58
H+ 7.258e-007 6.508e-007 -6.139 -6.187 -0.047 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 19.27
Ca 2.824e-003
Ca+2 2.227e-003 1.375e-003 -2.652 -2.862 -0.209 -21.72
CaSO4 5.968e-004 5.981e-004 -3.224 -3.223 0.001 9.08
CaHSO4+ 3.015e-008 2.660e-008 -7.521 -7.575 -0.054 (0)
CaOH+ 3.974e-010 3.506e-010 -9.401 -9.455 -0.054 (0)
H(0) 4.653e-015
H2 2.326e-015 2.331e-015 -14.633 -14.632 0.001 28.56
O(0) 1.755e-038
O2 8.774e-039 8.792e-039 -38.057 -38.056 0.001 35.03
S(-2) 1.233e-031
H2S 8.460e-032 8.478e-032 -31.073 -31.072 0.001 37.33
HS- 3.870e-032 3.409e-032 -31.412 -31.467 -0.055 17.80
S-2 2.109e-036 1.298e-036 -35.676 -35.887 -0.211 (0)
S(6) 2.824e-003
SO4-2 2.226e-003 1.368e-003 -2.653 -2.864 -0.211 2.42
CaSO4 5.968e-004 5.981e-004 -3.224 -3.223 0.001 9.08
HSO4- 1.821e-006 1.607e-006 -5.740 -5.794 -0.054 34.18
CaHSO4+ 3.015e-008 2.660e-008 -7.521 -7.575 -0.054 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(403 K, 3 atm)
Anhydrite 0.00 -5.73 -5.73 CaSO4
Gypsum -0.68 -5.73 -5.05 CaSO4:2H2O
H2(g) -11.60 -14.63 -3.04 H2
H2O(g) 0.42 -0.00 -0.42 H2O
H2S(g) -29.66 -37.65 -8.00 H2S
O2(g) -34.97 -38.06 -3.08 O2
Sulfur -23.00 -19.93 3.07 S
Reaction step 8.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -5.93 -5.93 1.000e+001 9.998e+000 -2.078e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.078e-003 2.078e-003
S 2.078e-003 2.078e-003
----------------------------Description of solution----------------------------
pH = 6.144 Charge balance
pe = -0.588 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 143 oC) = 1827
Density (g/cm3) = 0.92344
Activity of water = 1.000
Ionic strength = 6.753e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 143.33
Pressure (atm) = 3.92
Electrical balance (eq) = -2.077e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+002
Total O = 5.551453e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.218e-006 2.865e-006 -5.492 -5.543 -0.050 -11.88
H+ 7.954e-007 7.186e-007 -6.099 -6.144 -0.044 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 19.52
Ca 2.078e-003
Ca+2 1.689e-003 1.082e-003 -2.772 -2.966 -0.193 -23.53
CaSO4 3.897e-004 3.903e-004 -3.409 -3.409 0.001 9.16
CaHSO4+ 3.121e-008 2.782e-008 -7.506 -7.556 -0.050 (0)
CaOH+ 2.805e-010 2.500e-010 -9.552 -9.602 -0.050 (0)
H(0) 4.695e-015
H2 2.347e-015 2.351e-015 -14.629 -14.629 0.001 28.56
O(0) 3.269e-036
O2 1.634e-036 1.637e-036 -35.787 -35.786 0.001 35.60
S(-2) 1.563e-032
H2S 1.150e-032 1.152e-032 -31.939 -31.939 0.001 37.33
HS- 4.129e-033 3.676e-033 -32.384 -32.435 -0.050 16.36
S-2 3.226e-037 2.062e-037 -36.491 -36.686 -0.194 (0)
S(6) 2.078e-003
SO4-2 1.686e-003 1.077e-003 -2.773 -2.968 -0.195 -2.86
CaSO4 3.897e-004 3.903e-004 -3.409 -3.409 0.001 9.16
HSO4- 2.391e-006 2.131e-006 -5.621 -5.671 -0.050 33.06
CaHSO4+ 3.121e-008 2.782e-008 -7.506 -7.556 -0.050 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(416 K, 4 atm)
Anhydrite 0.00 -5.93 -5.93 CaSO4
Gypsum -0.79 -5.93 -5.15 CaSO4:2H2O
H2(g) -11.63 -14.63 -3.00 H2
H2O(g) 0.58 -0.00 -0.58 H2O
H2S(g) -30.54 -38.58 -8.03 H2S
O2(g) -32.73 -35.79 -3.06 O2
Sulfur -23.73 -20.83 2.91 S
Reaction step 9.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -6.14 -6.14 1.000e+001 9.998e+000 -1.537e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.537e-003 1.537e-003
S 1.537e-003 1.537e-003
----------------------------Description of solution----------------------------
pH = 6.113 Charge balance
pe = 4.213 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 156 oC) = 1560
Density (g/cm3) = 0.91091
Activity of water = 1.000
Ionic strength = 5.135e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 156.67
Pressure (atm) = 5.60
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110124e+002
Total O = 5.551237e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.948e-006 3.548e-006 -5.404 -5.450 -0.046 -14.75
H+ 8.478e-007 7.713e-007 -6.072 -6.113 -0.041 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 19.78
Ca 1.537e-003
Ca+2 1.284e-003 8.520e-004 -2.891 -3.070 -0.178 -25.79
CaSO4 2.531e-004 2.534e-004 -3.597 -3.596 0.001 9.23
CaHSO4+ 3.160e-008 2.843e-008 -7.500 -7.546 -0.046 (0)
CaOH+ 2.038e-010 1.833e-010 -9.691 -9.737 -0.046 (0)
H(0) 1.266e-024
H2 6.332e-025 6.339e-025 -24.198 -24.198 0.001 28.56
O(0) 6.148e-015
O2 3.074e-015 3.078e-015 -14.512 -14.512 0.001 36.24
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -71.050 -71.049 0.001 37.33
HS- 0.000e+000 0.000e+000 -71.603 -71.649 -0.046 14.56
S-2 0.000e+000 0.000e+000 -75.553 -75.732 -0.179 (0)
S(6) 1.537e-003
SO4-2 1.281e-003 8.479e-004 -2.892 -3.072 -0.179 -9.43
CaSO4 2.531e-004 2.534e-004 -3.597 -3.596 0.001 9.23
HSO4- 3.068e-006 2.760e-006 -5.513 -5.559 -0.046 31.65
CaHSO4+ 3.160e-008 2.843e-008 -7.500 -7.546 -0.046 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(429 K, 6 atm)
Anhydrite 0.00 -6.14 -6.14 CaSO4
Gypsum -0.89 -6.14 -5.25 CaSO4:2H2O
H2(g) -21.24 -24.20 -2.96 H2
H2O(g) 0.73 -0.00 -0.73 H2O
H2S(g) -69.69 -77.76 -8.08 H2S
O2(g) -11.49 -14.51 -3.02 O2
Sulfur -53.15 -50.40 2.75 S
Reaction step 10.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -6.35 -6.35 1.000e+001 9.999e+000 -1.145e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.145e-003 1.145e-003
S 1.145e-003 1.145e-003
----------------------------Description of solution----------------------------
pH = 6.093 Charge balance
pe = 4.251 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 170 oC) = 1326
Density (g/cm3) = 0.89763
Activity of water = 1.000
Ionic strength = 3.920e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 170.00
Pressure (atm) = 7.83
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110124e+002
Total O = 5.551080e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.765e-006 4.319e-006 -5.322 -5.365 -0.043 -18.31
H+ 8.807e-007 8.065e-007 -6.055 -6.093 -0.038 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 20.07
Ca 1.145e-003
Ca+2 9.808e-004 6.713e-004 -3.008 -3.173 -0.165 -28.61
CaSO4 1.637e-004 1.639e-004 -3.786 -3.785 0.000 9.29
CaHSO4+ 3.137e-008 2.845e-008 -7.503 -7.546 -0.042 (0)
CaOH+ 1.523e-010 1.381e-010 -9.817 -9.860 -0.042 (0)
H(0) 1.092e-024
H2 5.459e-025 5.464e-025 -24.263 -24.263 0.000 28.55
O(0) 8.410e-013
O2 4.205e-013 4.209e-013 -12.376 -12.376 0.000 36.99
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -72.098 -72.097 0.000 37.34
HS- 0.000e+000 0.000e+000 -72.762 -72.805 -0.043 12.31
S-2 0.000e+000 0.000e+000 -76.553 -76.718 -0.165 (0)
S(6) 1.145e-003
SO4-2 9.769e-004 6.674e-004 -3.010 -3.176 -0.165 -17.61
CaSO4 1.637e-004 1.639e-004 -3.786 -3.785 0.000 9.29
HSO4- 3.852e-006 3.494e-006 -5.414 -5.457 -0.042 29.85
CaHSO4+ 3.137e-008 2.845e-008 -7.503 -7.546 -0.042 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(443 K, 8 atm)
Anhydrite 0.00 -6.35 -6.35 CaSO4
Gypsum -1.00 -6.35 -5.35 CaSO4:2H2O
H2(g) -21.35 -24.26 -2.92 H2
H2O(g) 0.88 -0.00 -0.88 H2O
H2S(g) -70.77 -78.90 -8.13 H2S
O2(g) -9.39 -12.38 -2.98 O2
Sulfur -54.02 -51.41 2.61 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 5.
------------------------------------
USE solution 1
USE equilibrium_phases 4
USE reaction_temperature 4
USE reaction_pressure 2
USER_GRAPH
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
-end
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.42 -4.22 -3.80 1.000e+001 9.969e+000 -3.101e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.101e-002 3.101e-002
S 3.101e-002 3.101e-002
----------------------------Description of solution----------------------------
pH = 6.705 Charge balance
pe = -1.131 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 5948
Density (g/cm3) = 1.01260
Activity of water = 0.999
Ionic strength = 7.648e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 50.00
Pressure (atm) = 493.00
Electrical balance (eq) = -2.002e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.563024e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.128e-007 3.989e-007 -6.290 -6.399 -0.109 -1.77
H+ 2.367e-007 1.974e-007 -6.626 -6.705 -0.079 0.00
H2O 5.551e+001 9.991e-001 1.744 -0.000 0.000 17.86
Ca 3.101e-002
Ca+2 1.912e-002 7.926e-003 -1.719 -2.101 -0.382 -13.82
CaSO4 1.189e-002 1.210e-002 -1.925 -1.917 0.008 9.19
CaHSO4+ 3.198e-008 2.535e-008 -7.495 -7.596 -0.101 (0)
CaOH+ 8.400e-009 6.658e-009 -8.076 -8.177 -0.101 (0)
H(0) 4.648e-015
H2 2.324e-015 2.365e-015 -14.634 -14.626 0.008 28.39
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -56.111 -56.104 0.008 30.96
S(-2) 3.487e-024
HS- 2.241e-024 1.743e-024 -23.650 -23.759 -0.109 21.44
H2S 1.246e-024 1.268e-024 -23.905 -23.897 0.008 36.47
S-2 4.980e-029 2.006e-029 -28.303 -28.698 -0.395 (0)
S(6) 3.101e-002
SO4-2 1.912e-002 7.645e-003 -1.719 -2.117 -0.398 19.91
CaSO4 1.189e-002 1.210e-002 -1.925 -1.917 0.008 9.19
HSO4- 2.522e-007 1.999e-007 -6.598 -6.699 -0.101 35.30
CaHSO4+ 3.198e-008 2.535e-008 -7.495 -7.596 -0.101 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 493 atm)
Anhydrite 0.00 -4.22 -4.22 CaSO4
Gypsum 0.14 -4.22 -4.36 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.14 H2
H2O(g) -0.77 -0.00 0.77 H2O
H2S(g) -22.93 -30.46 -7.53 H2S
O2(g) -52.79 -56.10 -3.32 O2
Sulfur -17.51 -12.75 4.76 S
Reaction step 2.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.41 -4.41 1.000e+001 9.977e+000 -2.259e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.259e-002 2.259e-002
S 2.259e-002 2.259e-002
----------------------------Description of solution----------------------------
pH = 6.562 Charge balance
pe = -1.009 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 5656
Density (g/cm3) = 1.00496
Activity of water = 0.999
Ionic strength = 5.748e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 63.33
Pressure (atm) = 493.00
Electrical balance (eq) = -2.129e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.559659e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.558e-007 6.001e-007 -6.122 -6.222 -0.100 -2.01
H+ 3.255e-007 2.742e-007 -6.487 -6.562 -0.075 0.00
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 17.98
Ca 2.259e-002
Ca+2 1.437e-002 6.318e-003 -1.843 -2.199 -0.357 -13.93
CaSO4 8.225e-003 8.334e-003 -2.085 -2.079 0.006 9.33
CaHSO4+ 3.983e-008 3.206e-008 -7.400 -7.494 -0.094 (0)
CaOH+ 4.748e-009 3.822e-009 -8.323 -8.418 -0.094 (0)
H(0) 4.699e-015
H2 2.349e-015 2.381e-015 -14.629 -14.623 0.006 28.38
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -52.582 -52.576 0.006 31.43
S(-2) 1.505e-025
HS- 9.079e-026 7.209e-026 -25.042 -25.142 -0.100 21.36
H2S 5.976e-026 6.055e-026 -25.224 -25.218 0.006 36.50
S-2 2.815e-030 1.211e-030 -29.550 -29.917 -0.366 (0)
S(6) 2.259e-002
SO4-2 1.437e-002 6.149e-003 -1.843 -2.211 -0.369 19.50
CaSO4 8.225e-003 8.334e-003 -2.085 -2.079 0.006 9.33
HSO4- 3.950e-007 3.179e-007 -6.403 -6.498 -0.094 35.40
CaHSO4+ 3.983e-008 3.206e-008 -7.400 -7.494 -0.094 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 493 atm)
Anhydrite 0.00 -4.41 -4.41 CaSO4
Gypsum 0.00 -4.41 -4.42 CaSO4:2H2O
H2(g) -11.48 -14.62 -3.14 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -24.17 -31.70 -7.53 H2S
O2(g) -49.22 -52.58 -3.35 O2
Sulfur -18.61 -14.11 4.49 S
Reaction step 3.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.01 -4.61 -4.61 1.000e+001 9.984e+000 -1.638e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.638e-002 1.638e-002
S 1.638e-002 1.638e-002
----------------------------Description of solution----------------------------
pH = 6.439 Charge balance
pe = -0.902 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 76 oC) = 5239
Density (g/cm3) = 0.99686
Activity of water = 1.000
Ionic strength = 4.325e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 76.67
Pressure (atm) = 493.00
Electrical balance (eq) = -2.194e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.557175e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.070e-006 8.657e-007 -5.971 -6.063 -0.092 -2.46
H+ 4.276e-007 3.638e-007 -6.369 -6.439 -0.070 0.00
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.11
Ca 1.638e-002
Ca+2 1.081e-002 5.033e-003 -1.966 -2.298 -0.332 -14.22
CaSO4 5.572e-003 5.627e-003 -2.254 -2.250 0.004 9.45
CaHSO4+ 4.813e-008 3.933e-008 -7.318 -7.405 -0.088 (0)
CaOH+ 2.808e-009 2.295e-009 -8.552 -8.639 -0.088 (0)
H(0) 4.686e-015
H2 2.343e-015 2.366e-015 -14.630 -14.626 0.004 28.37
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -49.311 -49.307 0.004 31.84
S(-2) 7.664e-027
HS- 4.271e-027 3.456e-027 -26.369 -26.461 -0.092 21.12
H2S 3.393e-027 3.427e-027 -26.469 -26.465 0.004 36.51
S-2 1.850e-031 8.471e-032 -30.733 -31.072 -0.339 (0)
S(6) 1.638e-002
SO4-2 1.081e-002 4.931e-003 -1.966 -2.307 -0.341 18.57
CaSO4 5.572e-003 5.627e-003 -2.254 -2.250 0.004 9.45
HSO4- 5.967e-007 4.876e-007 -6.224 -6.312 -0.088 35.34
CaHSO4+ 4.813e-008 3.933e-008 -7.318 -7.405 -0.088 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(349 K, 493 atm)
Anhydrite 0.00 -4.61 -4.61 CaSO4
Gypsum -0.13 -4.61 -4.48 CaSO4:2H2O
H2(g) -11.49 -14.63 -3.13 H2
H2O(g) -0.26 -0.00 0.26 H2O
H2S(g) -25.37 -32.90 -7.53 H2S
O2(g) -45.94 -49.31 -3.37 O2
Sulfur -19.65 -15.39 4.25 S
Reaction step 4.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.01 -4.80 -4.81 1.000e+001 9.988e+000 -1.187e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.187e-002 1.187e-002
S 1.187e-002 1.187e-002
----------------------------Description of solution----------------------------
pH = 6.335 Charge balance
pe = -0.812 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 90 oC) = 4757
Density (g/cm3) = 0.98828
Activity of water = 1.000
Ionic strength = 3.262e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 90.00
Pressure (atm) = 493.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.555368e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.466e-006 1.207e-006 -5.834 -5.918 -0.084 -3.11
H+ 5.388e-007 4.628e-007 -6.269 -6.335 -0.066 0.00
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.26
Ca 1.187e-002
Ca+2 8.156e-003 4.010e-003 -2.089 -2.397 -0.308 -14.69
CaSO4 3.711e-003 3.739e-003 -2.431 -2.427 0.003 9.54
CaHSO4+ 5.654e-008 4.690e-008 -7.248 -7.329 -0.081 (0)
CaOH+ 1.733e-009 1.438e-009 -8.761 -8.842 -0.081 (0)
H(0) 4.656e-015
H2 2.328e-015 2.345e-015 -14.633 -14.630 0.003 28.37
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -46.278 -46.274 0.003 32.22
S(-2) 4.680e-028
HS- 2.371e-028 1.952e-028 -27.625 -27.710 -0.084 20.75
H2S 2.310e-028 2.327e-028 -27.636 -27.633 0.003 36.53
S-2 1.438e-032 6.981e-033 -31.842 -32.156 -0.314 (0)
S(6) 1.187e-002
SO4-2 8.155e-003 3.948e-003 -2.089 -2.404 -0.315 17.17
CaSO4 3.711e-003 3.739e-003 -2.431 -2.427 0.003 9.54
HSO4- 8.717e-007 7.230e-007 -6.060 -6.141 -0.081 35.14
CaHSO4+ 5.654e-008 4.690e-008 -7.248 -7.329 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(363 K, 493 atm)
Anhydrite 0.00 -4.80 -4.80 CaSO4
Gypsum -0.26 -4.80 -4.54 CaSO4:2H2O
H2(g) -11.51 -14.63 -3.12 H2
H2O(g) -0.03 -0.00 0.03 H2O
H2S(g) -26.51 -34.04 -7.54 H2S
O2(g) -42.90 -46.27 -3.38 O2
Sulfur -20.62 -16.59 4.04 S
Reaction step 5.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.02 -5.00 -5.01 1.000e+001 9.991e+000 -8.615e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 8.615e-003 8.615e-003
S 8.615e-003 8.615e-003
----------------------------Description of solution----------------------------
pH = 6.247 Charge balance
pe = -0.739 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 103 oC) = 4257
Density (g/cm3) = 0.97920
Activity of water = 1.000
Ionic strength = 2.471e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 103.33
Pressure (atm) = 493.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.554068e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.953e-006 1.634e-006 -5.709 -5.787 -0.077 -3.96
H+ 6.537e-007 5.667e-007 -6.185 -6.247 -0.062 0.00
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.42
Ca 8.615e-003
Ca+2 6.176e-003 3.197e-003 -2.209 -2.495 -0.286 -15.33
CaSO4 2.438e-003 2.452e-003 -2.613 -2.610 0.002 9.61
CaHSO4+ 6.482e-008 5.452e-008 -7.188 -7.263 -0.075 (0)
CaOH+ 1.113e-009 9.360e-010 -8.954 -9.029 -0.075 (0)
H(0) 4.659e-015
H2 2.330e-015 2.343e-015 -14.633 -14.630 0.002 28.37
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -43.465 -43.463 0.002 32.59
S(-2) 3.519e-029
H2S 1.927e-029 1.938e-029 -28.715 -28.713 0.002 36.54
HS- 1.592e-029 1.332e-029 -28.798 -28.876 -0.077 20.24
S-2 1.356e-033 6.955e-034 -32.868 -33.158 -0.290 (0)
S(6) 8.615e-003
SO4-2 6.175e-003 3.159e-003 -2.209 -2.500 -0.291 15.28
CaSO4 2.438e-003 2.452e-003 -2.613 -2.610 0.002 9.61
HSO4- 1.236e-006 1.039e-006 -5.908 -5.983 -0.075 34.81
CaHSO4+ 6.482e-008 5.452e-008 -7.188 -7.263 -0.075 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(376 K, 493 atm)
Anhydrite 0.00 -5.00 -5.00 CaSO4
Gypsum -0.38 -5.00 -4.62 CaSO4:2H2O
H2(g) -11.54 -14.63 -3.09 H2
H2O(g) 0.17 -0.00 -0.17 H2O
H2S(g) -27.58 -35.12 -7.55 H2S
O2(g) -40.09 -43.46 -3.37 O2
Sulfur -21.53 -17.70 3.84 S
Reaction step 6.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.02 -5.19 -5.21 1.000e+001 9.994e+000 -6.288e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.288e-003 6.288e-003
S 6.288e-003 6.288e-003
----------------------------Description of solution----------------------------
pH = 6.174 Charge balance
pe = -0.679 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 116 oC) = 3770
Density (g/cm3) = 0.96959
Activity of water = 1.000
Ionic strength = 1.881e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 116.67
Pressure (atm) = 493.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.553137e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.543e-006 2.159e-006 -5.595 -5.666 -0.071 -5.04
H+ 7.665e-007 6.704e-007 -6.115 -6.174 -0.058 0.00
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.60
Ca 6.288e-003
Ca+2 4.703e-003 2.553e-003 -2.328 -2.593 -0.265 -16.15
CaSO4 1.585e-003 1.592e-003 -2.800 -2.798 0.002 9.68
CaHSO4+ 7.278e-008 6.201e-008 -7.138 -7.208 -0.070 (0)
CaOH+ 7.416e-010 6.319e-010 -9.130 -9.199 -0.070 (0)
H(0) 4.652e-015
H2 2.326e-015 2.336e-015 -14.633 -14.631 0.002 28.36
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -40.843 -40.841 0.002 32.96
S(-2) 3.088e-030
H2S 1.864e-030 1.872e-030 -29.730 -29.728 0.002 36.55
HS- 1.224e-030 1.039e-030 -29.912 -29.983 -0.071 19.59
S-2 1.473e-034 7.938e-035 -33.832 -34.100 -0.268 (0)
S(6) 6.288e-003
SO4-2 4.701e-003 2.530e-003 -2.328 -2.597 -0.269 12.87
CaSO4 1.585e-003 1.592e-003 -2.800 -2.798 0.002 9.68
HSO4- 1.704e-006 1.452e-006 -5.768 -5.838 -0.070 34.35
CaHSO4+ 7.278e-008 6.201e-008 -7.138 -7.208 -0.070 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(389 K, 493 atm)
Anhydrite 0.00 -5.19 -5.19 CaSO4
Gypsum -0.50 -5.19 -4.69 CaSO4:2H2O
H2(g) -11.56 -14.63 -3.07 H2
H2O(g) 0.36 -0.00 -0.36 H2O
H2S(g) -28.60 -36.16 -7.56 H2S
O2(g) -37.49 -40.84 -3.35 O2
Sulfur -22.39 -18.74 3.66 S
Reaction step 7.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.03 -5.38 -5.41 1.000e+001 9.995e+000 -4.626e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 4.626e-003 4.626e-003
S 4.626e-003 4.626e-003
----------------------------Description of solution----------------------------
pH = 6.114 Charge balance
pe = -0.634 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 130 oC) = 3316
Density (g/cm3) = 0.95944
Activity of water = 1.000
Ionic strength = 1.442e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 130.00
Pressure (atm) = 493.00
Electrical balance (eq) = -2.213e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+002
Total O = 5.552472e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.244e-006 2.789e-006 -5.489 -5.554 -0.066 -6.36
H+ 8.715e-007 7.685e-007 -6.060 -6.114 -0.055 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.79
Ca 4.626e-003
Ca+2 3.604e-003 2.044e-003 -2.443 -2.689 -0.246 -17.18
CaSO4 1.022e-003 1.025e-003 -2.991 -2.989 0.001 9.73
CaHSO4+ 8.033e-008 6.927e-008 -7.095 -7.159 -0.064 (0)
CaOH+ 5.119e-010 4.414e-010 -9.291 -9.355 -0.064 (0)
H(0) 4.667e-015
H2 2.333e-015 2.341e-015 -14.632 -14.631 0.001 28.36
O(0) 7.981e-039
O2 3.991e-039 4.004e-039 -38.399 -38.398 0.001 33.35
S(-2) 3.206e-031
H2S 2.113e-031 2.120e-031 -30.675 -30.674 0.001 36.56
HS- 1.093e-031 9.398e-032 -30.961 -31.027 -0.066 18.77
S-2 1.865e-035 1.052e-035 -34.729 -34.978 -0.249 (0)
S(6) 4.626e-003
SO4-2 3.602e-003 2.029e-003 -2.443 -2.693 -0.249 9.89
CaSO4 1.022e-003 1.025e-003 -2.991 -2.989 0.001 9.73
HSO4- 2.292e-006 1.977e-006 -5.640 -5.704 -0.064 33.74
CaHSO4+ 8.033e-008 6.927e-008 -7.095 -7.159 -0.064 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(403 K, 493 atm)
Anhydrite 0.00 -5.38 -5.38 CaSO4
Gypsum -0.61 -5.38 -4.77 CaSO4:2H2O
H2(g) -11.60 -14.63 -3.04 H2
H2O(g) 0.54 -0.00 -0.54 H2O
H2S(g) -29.56 -37.14 -7.58 H2S
O2(g) -35.07 -38.40 -3.33 O2
Sulfur -23.20 -19.71 3.49 S
Reaction step 8.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.03 -5.57 -5.60 1.000e+001 9.997e+000 -3.439e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.439e-003 3.439e-003
S 3.439e-003 3.439e-003
----------------------------Description of solution----------------------------
pH = 6.067 Charge balance
pe = -0.598 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 143 oC) = 2906
Density (g/cm3) = 0.94872
Activity of water = 1.000
Ionic strength = 1.113e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 143.33
Pressure (atm) = 493.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.551997e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.064e-006 3.535e-006 -5.391 -5.452 -0.061 -7.96
H+ 9.635e-007 8.561e-007 -6.016 -6.067 -0.051 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 19.00
Ca 3.439e-003
Ca+2 2.784e-003 1.643e-003 -2.555 -2.784 -0.229 -18.43
CaSO4 6.547e-004 6.564e-004 -3.184 -3.183 0.001 9.78
CaHSO4+ 8.747e-008 7.624e-008 -7.058 -7.118 -0.060 (0)
CaOH+ 3.654e-010 3.185e-010 -9.437 -9.497 -0.060 (0)
H(0) 4.659e-015
H2 2.330e-015 2.336e-015 -14.633 -14.632 0.001 28.36
O(0) 1.561e-036
O2 7.807e-037 7.827e-037 -36.107 -36.106 0.001 33.76
S(-2) 3.744e-032
H2S 2.667e-032 2.674e-032 -31.574 -31.573 0.001 36.57
HS- 1.077e-032 9.371e-033 -31.968 -32.028 -0.061 17.77
S-2 2.626e-036 1.543e-036 -35.581 -35.812 -0.231 (0)
S(6) 3.439e-003
SO4-2 2.781e-003 1.633e-003 -2.556 -2.787 -0.231 6.24
CaSO4 6.547e-004 6.564e-004 -3.184 -3.183 0.001 9.78
HSO4- 3.013e-006 2.627e-006 -5.521 -5.581 -0.060 32.98
CaHSO4+ 8.747e-008 7.624e-008 -7.058 -7.118 -0.060 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(416 K, 493 atm)
Anhydrite 0.00 -5.57 -5.57 CaSO4
Gypsum -0.72 -5.57 -4.85 CaSO4:2H2O
H2(g) -11.63 -14.63 -3.00 H2
H2O(g) 0.70 -0.00 -0.70 H2O
H2S(g) -30.50 -38.10 -7.60 H2S
O2(g) -32.81 -36.11 -3.29 O2
Sulfur -23.97 -20.63 3.34 S
Reaction step 9.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.04 -5.76 -5.79 1.000e+001 9.997e+000 -2.588e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.588e-003 2.588e-003
S 2.588e-003 2.588e-003
----------------------------Description of solution----------------------------
pH = 6.032 Charge balance
pe = 4.295 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 156 oC) = 2544
Density (g/cm3) = 0.93745
Activity of water = 1.000
Ionic strength = 8.678e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 156.67
Pressure (atm) = 493.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110124e+002
Total O = 5.551657e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.010e-006 4.403e-006 -5.300 -5.356 -0.056 -9.90
H+ 1.038e-006 9.290e-007 -5.984 -6.032 -0.048 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 19.23
Ca 2.588e-003
Ca+2 2.170e-003 1.327e-003 -2.664 -2.877 -0.214 -19.96
CaSO4 4.175e-004 4.183e-004 -3.379 -3.378 0.001 9.82
CaHSO4+ 9.429e-008 8.298e-008 -7.026 -7.081 -0.055 (0)
CaOH+ 2.694e-010 2.371e-010 -9.570 -9.625 -0.055 (0)
H(0) 8.483e-025
H2 4.241e-025 4.250e-025 -24.372 -24.372 0.001 28.36
O(0) 6.619e-015
O2 3.309e-015 3.316e-015 -14.480 -14.479 0.001 34.22
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -71.380 -71.379 0.001 36.58
HS- 0.000e+000 0.000e+000 -71.884 -71.940 -0.056 16.55
S-2 0.000e+000 0.000e+000 -75.339 -75.554 -0.215 (0)
S(6) 2.588e-003
SO4-2 2.166e-003 1.319e-003 -2.664 -2.880 -0.215 1.83
CaSO4 4.175e-004 4.183e-004 -3.379 -3.378 0.001 9.82
HSO4- 3.878e-006 3.413e-006 -5.411 -5.467 -0.055 32.03
CaHSO4+ 9.429e-008 8.298e-008 -7.026 -7.081 -0.055 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(429 K, 493 atm)
Anhydrite 0.00 -5.76 -5.76 CaSO4
Gypsum -0.83 -5.76 -4.93 CaSO4:2H2O
H2(g) -21.41 -24.37 -2.96 H2
H2O(g) 0.85 -0.00 -0.85 H2O
H2S(g) -70.34 -77.97 -7.63 H2S
O2(g) -11.23 -14.48 -3.25 O2
Sulfur -53.93 -50.72 3.20 S
Reaction step 10.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.04 -5.94 -5.98 1.000e+001 9.998e+000 -1.975e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.975e-003 1.975e-003
S 1.975e-003 1.975e-003
----------------------------Description of solution----------------------------
pH = 6.007 Charge balance
pe = 4.337 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 170 oC) = 2231
Density (g/cm3) = 0.92561
Activity of water = 1.000
Ionic strength = 6.834e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 170.00
Pressure (atm) = 493.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110124e+002
Total O = 5.551412e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.086e-006 5.396e-006 -5.216 -5.268 -0.052 -12.24
H+ 1.093e-006 9.842e-007 -5.961 -6.007 -0.046 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 19.47
Ca 1.975e-003
Ca+2 1.709e-003 1.079e-003 -2.767 -2.967 -0.200 -21.80
CaSO4 2.654e-004 2.658e-004 -3.576 -3.575 0.001 9.85
CaHSO4+ 1.010e-007 8.967e-008 -6.996 -7.047 -0.052 (0)
CaOH+ 2.050e-010 1.819e-010 -9.688 -9.740 -0.052 (0)
H(0) 7.493e-025
H2 3.747e-025 3.752e-025 -24.426 -24.426 0.001 28.36
O(0) 8.846e-013
O2 4.423e-013 4.430e-013 -12.354 -12.354 0.001 34.73
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -72.397 -72.396 0.001 36.58
HS- 0.000e+000 0.000e+000 -73.013 -73.066 -0.052 15.08
S-2 0.000e+000 0.000e+000 -76.307 -76.508 -0.201 (0)
S(6) 1.975e-003
SO4-2 1.704e-003 1.072e-003 -2.768 -2.970 -0.201 -3.50
CaSO4 2.654e-004 2.658e-004 -3.576 -3.575 0.001 9.85
HSO4- 4.892e-006 4.342e-006 -5.311 -5.362 -0.052 30.87
CaHSO4+ 1.010e-007 8.967e-008 -6.996 -7.047 -0.052 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(443 K, 493 atm)
Anhydrite 0.00 -5.94 -5.94 CaSO4
Gypsum -0.93 -5.94 -5.01 CaSO4:2H2O
H2(g) -21.51 -24.43 -2.92 H2
H2O(g) 0.99 -0.00 -0.99 H2O
H2S(g) -71.42 -79.07 -7.66 H2S
O2(g) -9.14 -12.35 -3.21 O2
Sulfur -54.79 -51.71 3.08 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 6.
------------------------------------
USE solution 1
USE equilibrium_phases 4
USE reaction_temperature 4
USE reaction_pressure 3
USER_GRAPH
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
-end
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.59 -3.97 -3.39 1.000e+001 9.949e+000 -5.056e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 5.056e-002 5.056e-002
S 5.056e-002 5.056e-002
----------------------------Description of solution----------------------------
pH = 6.657 Charge balance
pe = -1.199 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 8292
Density (g/cm3) = 1.03390
Activity of water = 0.999
Ionic strength = 1.109e-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 50.00
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110124e+002
Total O = 5.570847e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.427e-007 4.850e-007 -6.192 -6.314 -0.122 -0.51
H+ 2.682e-007 2.205e-007 -6.572 -6.657 -0.085 0.00
H2O 5.551e+001 9.987e-001 1.744 -0.001 0.000 17.54
Ca 5.056e-002
Ca+2 2.772e-002 1.057e-002 -1.557 -1.976 -0.419 -11.39
CaSO4 2.284e-002 2.343e-002 -1.641 -1.630 0.011 9.91
CaHSO4+ 6.391e-008 4.958e-008 -7.194 -7.305 -0.110 (0)
CaOH+ 1.024e-008 7.947e-009 -7.990 -8.100 -0.110 (0)
H(0) 4.664e-015
H2 2.332e-015 2.392e-015 -14.632 -14.621 0.011 28.24
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -56.540 -56.529 0.011 30.25
S(-2) 1.244e-023
HS- 8.503e-024 6.416e-024 -23.070 -23.193 -0.122 21.55
H2S 3.936e-024 4.038e-024 -23.405 -23.394 0.011 35.91
S-2 6.121e-028 2.238e-028 -27.213 -27.650 -0.437 (0)
S(6) 5.056e-002
SO4-2 2.772e-002 1.003e-002 -1.557 -1.999 -0.441 22.47
CaSO4 2.284e-002 2.343e-002 -1.641 -1.630 0.011 9.91
HSO4- 3.206e-007 2.487e-007 -6.494 -6.604 -0.110 34.56
CaHSO4+ 6.391e-008 4.958e-008 -7.194 -7.305 -0.110 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 987 atm)
Anhydrite 0.00 -3.97 -3.97 CaSO4
Gypsum 0.20 -3.98 -4.17 CaSO4:2H2O
H2(g) -11.48 -14.62 -3.14 H2
H2O(g) -0.63 -0.00 0.63 H2O
H2S(g) -22.67 -29.85 -7.18 H2S
O2(g) -52.93 -56.53 -3.60 O2
Sulfur -17.59 -12.48 5.11 S
Reaction step 2.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.18 -4.18 1.000e+001 9.964e+000 -3.591e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.591e-002 3.591e-002
S 3.591e-002 3.591e-002
----------------------------Description of solution----------------------------
pH = 6.515 Charge balance
pe = -1.074 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 7776
Density (g/cm3) = 1.02537
Activity of water = 0.999
Ionic strength = 8.194e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 63.33
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110124e+002
Total O = 5.564985e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 9.395e-007 7.259e-007 -6.027 -6.139 -0.112 -0.71
H+ 3.678e-007 3.057e-007 -6.434 -6.515 -0.080 0.00
H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 17.65
Ca 3.591e-002
Ca+2 2.048e-002 8.323e-003 -1.689 -2.080 -0.391 -11.48
CaSO4 1.542e-002 1.572e-002 -1.812 -1.804 0.008 9.99
CaHSO4+ 7.781e-008 6.133e-008 -7.109 -7.212 -0.103 (0)
CaOH+ 5.727e-009 4.514e-009 -8.242 -8.345 -0.103 (0)
H(0) 4.755e-015
H2 2.377e-015 2.423e-015 -14.624 -14.616 0.008 28.23
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -52.999 -52.991 0.008 30.62
S(-2) 5.191e-025
HS- 3.339e-025 2.580e-025 -24.476 -24.588 -0.112 21.47
H2S 1.852e-025 1.887e-025 -24.732 -24.724 0.008 35.94
S-2 3.208e-029 1.263e-029 -28.494 -28.898 -0.405 (0)
S(6) 3.591e-002
SO4-2 2.048e-002 8.007e-003 -1.689 -2.097 -0.408 22.24
CaSO4 1.542e-002 1.572e-002 -1.812 -1.804 0.008 9.99
HSO4- 4.993e-007 3.936e-007 -6.302 -6.405 -0.103 34.64
CaHSO4+ 7.781e-008 6.133e-008 -7.109 -7.212 -0.103 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 987 atm)
Anhydrite 0.00 -4.18 -4.18 CaSO4
Gypsum 0.06 -4.18 -4.23 CaSO4:2H2O
H2(g) -11.48 -14.62 -3.14 H2
H2O(g) -0.37 -0.00 0.37 H2O
H2S(g) -23.92 -31.10 -7.18 H2S
O2(g) -49.37 -52.99 -3.62 O2
Sulfur -18.68 -13.84 4.84 S
Reaction step 3.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.01 -4.38 -4.39 1.000e+001 9.975e+000 -2.545e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.545e-002 2.545e-002
S 2.545e-002 2.545e-002
----------------------------Description of solution----------------------------
pH = 6.392 Charge balance
pe = -0.959 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 76 oC) = 7137
Density (g/cm3) = 1.01684
Activity of water = 0.999
Ionic strength = 6.093e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 76.67
Pressure (atm) = 987.00
Electrical balance (eq) = -2.090e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.560800e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.322e-006 1.044e-006 -5.879 -5.981 -0.103 -1.08
H+ 4.824e-007 4.051e-007 -6.317 -6.392 -0.076 0.00
H2O 5.551e+001 9.993e-001 1.744 -0.000 0.000 17.77
Ca 2.545e-002
Ca+2 1.523e-002 6.582e-003 -1.817 -2.182 -0.364 -11.71
CaSO4 1.021e-002 1.036e-002 -1.991 -1.985 0.006 10.05
CaHSO4+ 9.276e-008 7.430e-008 -7.033 -7.129 -0.096 (0)
CaOH+ 3.364e-009 2.695e-009 -8.473 -8.569 -0.096 (0)
H(0) 4.651e-015
H2 2.325e-015 2.358e-015 -14.633 -14.627 0.006 28.23
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -49.694 -49.688 0.006 30.95
S(-2) 2.299e-026
HS- 1.372e-026 1.083e-026 -25.863 -25.965 -0.103 21.27
H2S 9.269e-027 9.400e-027 -26.033 -26.027 0.006 35.96
S-2 1.775e-030 7.494e-031 -29.751 -30.125 -0.374 (0)
S(6) 2.545e-002
SO4-2 1.523e-002 6.396e-003 -1.817 -2.194 -0.377 21.59
CaSO4 1.021e-002 1.036e-002 -1.991 -1.985 0.006 10.05
HSO4- 7.499e-007 6.006e-007 -6.125 -6.221 -0.096 34.59
CaHSO4+ 9.276e-008 7.430e-008 -7.033 -7.129 -0.096 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(349 K, 987 atm)
Anhydrite 0.00 -4.38 -4.38 CaSO4
Gypsum -0.08 -4.38 -4.30 CaSO4:2H2O
H2(g) -11.50 -14.63 -3.13 H2
H2O(g) -0.13 -0.00 0.13 H2O
H2S(g) -25.17 -32.36 -7.19 H2S
O2(g) -46.06 -49.69 -3.63 O2
Sulfur -19.75 -15.16 4.59 S
Reaction step 4.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.02 -4.57 -4.59 1.000e+001 9.982e+000 -1.806e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.806e-002 1.806e-002
S 1.806e-002 1.806e-002
----------------------------Description of solution----------------------------
pH = 6.288 Charge balance
pe = -0.868 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 90 oC) = 6447
Density (g/cm3) = 1.00817
Activity of water = 0.999
Ionic strength = 4.562e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 90.00
Pressure (atm) = 987.00
Electrical balance (eq) = -2.169e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.557847e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.803e-006 1.452e-006 -5.744 -5.838 -0.094 -1.59
H+ 6.073e-007 5.152e-007 -6.217 -6.288 -0.071 0.00
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 17.91
Ca 1.806e-002
Ca+2 1.140e-002 5.227e-003 -1.943 -2.282 -0.339 -12.07
CaSO4 6.658e-003 6.728e-003 -2.177 -2.172 0.005 10.10
CaHSO4+ 1.084e-007 8.816e-008 -6.965 -7.055 -0.090 (0)
CaOH+ 2.068e-009 1.683e-009 -8.684 -8.774 -0.090 (0)
H(0) 4.679e-015
H2 2.339e-015 2.364e-015 -14.631 -14.626 0.005 28.22
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -46.655 -46.651 0.005 31.25
S(-2) 1.393e-027
HS- 7.591e-028 6.113e-028 -27.120 -27.214 -0.094 20.97
H2S 6.340e-028 6.407e-028 -27.198 -27.193 0.005 35.97
S-2 1.335e-031 6.013e-032 -30.875 -31.221 -0.346 (0)
S(6) 1.806e-002
SO4-2 1.140e-002 5.115e-003 -1.943 -2.291 -0.348 20.56
CaSO4 6.658e-003 6.728e-003 -2.177 -2.172 0.005 10.10
HSO4- 1.089e-006 8.864e-007 -5.963 -6.052 -0.090 34.44
CaHSO4+ 1.084e-007 8.816e-008 -6.965 -7.055 -0.090 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(363 K, 987 atm)
Anhydrite 0.00 -4.57 -4.57 CaSO4
Gypsum -0.20 -4.57 -4.37 CaSO4:2H2O
H2(g) -11.51 -14.63 -3.12 H2
H2O(g) 0.09 -0.00 -0.09 H2O
H2S(g) -26.30 -33.50 -7.20 H2S
O2(g) -43.02 -46.65 -3.63 O2
Sulfur -20.72 -16.35 4.37 S
Reaction step 5.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.03 -4.77 -4.79 1.000e+001 9.987e+000 -1.289e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.289e-002 1.289e-002
S 1.289e-002 1.289e-002
----------------------------Description of solution----------------------------
pH = 6.200 Charge balance
pe = -0.790 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 103 oC) = 5758
Density (g/cm3) = 0.99929
Activity of water = 1.000
Ionic strength = 3.441e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 103.33
Pressure (atm) = 987.00
Electrical balance (eq) = -2.207e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.555778e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.396e-006 1.964e-006 -5.620 -5.707 -0.086 -2.25
H+ 7.367e-007 6.311e-007 -6.133 -6.200 -0.067 0.00
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.06
Ca 1.289e-002
Ca+2 8.603e-003 4.167e-003 -2.065 -2.380 -0.315 -12.56
CaSO4 4.287e-003 4.321e-003 -2.368 -2.364 0.003 10.14
CaHSO4+ 1.243e-007 1.027e-007 -6.905 -6.988 -0.083 (0)
CaOH+ 1.326e-009 1.095e-009 -8.877 -8.960 -0.083 (0)
H(0) 4.658e-015
H2 2.329e-015 2.348e-015 -14.633 -14.629 0.003 28.22
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -43.824 -43.820 0.003 31.54
S(-2) 9.730e-029
H2S 4.971e-029 5.010e-029 -28.304 -28.300 0.003 35.99
HS- 4.758e-029 3.900e-029 -28.323 -28.409 -0.086 20.57
S-2 1.147e-032 5.483e-033 -31.940 -32.261 -0.320 (0)
S(6) 1.289e-002
SO4-2 8.601e-003 4.099e-003 -2.065 -2.387 -0.322 19.16
CaSO4 4.287e-003 4.321e-003 -2.368 -2.364 0.003 10.14
HSO4- 1.536e-006 1.269e-006 -5.814 -5.897 -0.083 34.19
CaHSO4+ 1.243e-007 1.027e-007 -6.905 -6.988 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(376 K, 987 atm)
Anhydrite 0.00 -4.77 -4.77 CaSO4
Gypsum -0.33 -4.77 -4.44 CaSO4:2H2O
H2(g) -11.53 -14.63 -3.09 H2
H2O(g) 0.30 -0.00 -0.30 H2O
H2S(g) -27.40 -34.61 -7.21 H2S
O2(g) -40.21 -43.82 -3.61 O2
Sulfur -21.65 -17.48 4.17 S
Reaction step 6.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.03 -4.96 -4.99 1.000e+001 9.991e+000 -9.279e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 9.279e-003 9.279e-003
S 9.279e-003 9.279e-003
----------------------------Description of solution----------------------------
pH = 6.126 Charge balance
pe = -0.727 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 116 oC) = 5103
Density (g/cm3) = 0.99010
Activity of water = 1.000
Ionic strength = 2.617e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 116.67
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.554333e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.114e-006 2.594e-006 -5.507 -5.586 -0.079 -3.07
H+ 8.646e-007 7.475e-007 -6.063 -6.126 -0.063 0.00
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.22
Ca 9.279e-003
Ca+2 6.544e-003 3.336e-003 -2.184 -2.477 -0.293 -13.18
CaSO4 2.735e-003 2.751e-003 -2.563 -2.560 0.003 10.18
CaHSO4+ 1.405e-007 1.177e-007 -6.852 -6.929 -0.077 (0)
CaOH+ 8.843e-010 7.406e-010 -9.053 -9.130 -0.077 (0)
H(0) 4.665e-015
H2 2.333e-015 2.347e-015 -14.632 -14.630 0.003 28.22
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -41.191 -41.188 0.003 31.83
S(-2) 8.227e-030
H2S 4.682e-030 4.710e-030 -29.330 -29.327 0.003 36.00
HS- 3.544e-030 2.952e-030 -29.451 -29.530 -0.079 20.06
S-2 1.181e-033 5.963e-034 -32.928 -33.225 -0.297 (0)
S(6) 9.279e-003
SO4-2 6.542e-003 3.294e-003 -2.184 -2.482 -0.298 17.38
CaSO4 2.735e-003 2.751e-003 -2.563 -2.560 0.003 10.18
HSO4- 2.109e-006 1.767e-006 -5.676 -5.753 -0.077 33.84
CaHSO4+ 1.405e-007 1.177e-007 -6.852 -6.929 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(389 K, 987 atm)
Anhydrite 0.00 -4.96 -4.96 CaSO4
Gypsum -0.45 -4.96 -4.51 CaSO4:2H2O
H2(g) -11.56 -14.63 -3.07 H2
H2O(g) 0.48 -0.00 -0.48 H2O
H2S(g) -28.43 -35.66 -7.23 H2S
O2(g) -37.60 -41.19 -3.59 O2
Sulfur -22.52 -18.53 3.99 S
Reaction step 7.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.04 -5.15 -5.18 1.000e+001 9.993e+000 -6.756e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.756e-003 6.756e-003
S 6.756e-003 6.756e-003
----------------------------Description of solution----------------------------
pH = 6.066 Charge balance
pe = -0.676 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 130 oC) = 4503
Density (g/cm3) = 0.98055
Activity of water = 1.000
Ionic strength = 2.009e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 130.00
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.553324e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.968e-006 3.353e-006 -5.401 -5.475 -0.073 -4.05
H+ 9.847e-007 8.586e-007 -6.007 -6.066 -0.060 0.00
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.39
Ca 6.756e-003
Ca+2 5.024e-003 2.685e-003 -2.299 -2.571 -0.272 -13.94
CaSO4 1.732e-003 1.740e-003 -2.761 -2.759 0.002 10.21
CaHSO4+ 1.569e-007 1.331e-007 -6.804 -6.876 -0.071 (0)
CaOH+ 6.116e-010 5.188e-010 -9.214 -9.285 -0.071 (0)
H(0) 4.662e-015
H2 2.331e-015 2.342e-015 -14.632 -14.630 0.002 28.21
O(0) 3.716e-039
O2 1.858e-039 1.866e-039 -38.731 -38.729 0.002 32.12
S(-2) 8.039e-031
H2S 5.045e-031 5.069e-031 -30.297 -30.295 0.002 36.01
HS- 2.993e-031 2.529e-031 -30.524 -30.597 -0.073 19.45
S-2 1.392e-034 7.381e-035 -33.856 -34.132 -0.275 (0)
S(6) 6.756e-003
SO4-2 5.021e-003 2.658e-003 -2.299 -2.575 -0.276 15.20
CaSO4 1.732e-003 1.740e-003 -2.761 -2.759 0.002 10.21
HSO4- 2.827e-006 2.398e-006 -5.549 -5.620 -0.071 33.39
CaHSO4+ 1.569e-007 1.331e-007 -6.804 -6.876 -0.071 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(403 K, 987 atm)
Anhydrite 0.00 -5.15 -5.15 CaSO4
Gypsum -0.56 -5.15 -4.59 CaSO4:2H2O
H2(g) -11.60 -14.63 -3.04 H2
H2O(g) 0.65 -0.00 -0.66 H2O
H2S(g) -29.42 -36.66 -7.24 H2S
O2(g) -35.17 -38.73 -3.56 O2
Sulfur -23.34 -19.52 3.82 S
Reaction step 8.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.04 -5.33 -5.37 1.000e+001 9.995e+000 -4.988e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 4.988e-003 4.988e-003
S 4.988e-003 4.988e-003
----------------------------Description of solution----------------------------
pH = 6.018 Charge balance
pe = -0.638 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 143 oC) = 3967
Density (g/cm3) = 0.97062
Activity of water = 1.000
Ionic strength = 1.558e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 143.33
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+002
Total O = 5.552617e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.970e-006 4.253e-006 -5.304 -5.371 -0.068 -5.23
H+ 1.091e-006 9.592e-007 -5.962 -6.018 -0.056 0.00
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.57
Ca 4.988e-003
Ca+2 3.897e-003 2.173e-003 -2.409 -2.663 -0.254 -14.86
CaSO4 1.091e-003 1.095e-003 -2.962 -2.961 0.002 10.23
CaHSO4+ 1.737e-007 1.490e-007 -6.760 -6.827 -0.066 (0)
CaOH+ 4.380e-010 3.758e-010 -9.359 -9.425 -0.066 (0)
H(0) 4.661e-015
H2 2.331e-015 2.339e-015 -14.633 -14.631 0.002 28.21
O(0) 7.446e-037
O2 3.723e-037 3.736e-037 -36.429 -36.428 0.002 32.44
S(-2) 9.060e-032
H2S 6.199e-032 6.222e-032 -31.208 -31.206 0.002 36.02
HS- 2.859e-032 2.446e-032 -31.544 -31.612 -0.068 18.71
S-2 1.873e-035 1.038e-035 -34.727 -34.984 -0.256 (0)
S(6) 4.988e-003
SO4-2 3.893e-003 2.155e-003 -2.410 -2.667 -0.257 12.57
CaSO4 1.091e-003 1.095e-003 -2.962 -2.961 0.002 10.23
HSO4- 3.705e-006 3.180e-006 -5.431 -5.498 -0.066 32.84
CaHSO4+ 1.737e-007 1.490e-007 -6.760 -6.827 -0.066 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(416 K, 987 atm)
Anhydrite 0.00 -5.33 -5.33 CaSO4
Gypsum -0.67 -5.33 -4.66 CaSO4:2H2O
H2(g) -11.63 -14.63 -3.00 H2
H2O(g) 0.81 -0.00 -0.81 H2O
H2S(g) -30.37 -37.63 -7.26 H2S
O2(g) -32.91 -36.43 -3.52 O2
Sulfur -24.12 -20.44 3.68 S
Reaction step 9.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.05 -5.51 -5.56 1.000e+001 9.996e+000 -3.741e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 3.741e-003 3.741e-003
S 3.741e-003 3.741e-003
----------------------------Description of solution----------------------------
pH = 5.981 Charge balance
pe = 4.351 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 156 oC) = 3499
Density (g/cm3) = 0.96028
Activity of water = 1.000
Ionic strength = 1.222e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 156.67
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110124e+002
Total O = 5.552118e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.129e-006 5.303e-006 -5.213 -5.275 -0.063 -6.61
H+ 1.180e-006 1.045e-006 -5.928 -5.981 -0.053 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.77
Ca 3.741e-003
Ca+2 3.056e-003 1.770e-003 -2.515 -2.752 -0.237 -15.94
CaSO4 6.850e-004 6.869e-004 -3.164 -3.163 0.001 10.25
CaHSO4+ 1.911e-007 1.657e-007 -6.719 -6.781 -0.062 (0)
CaOH+ 3.243e-010 2.812e-010 -9.489 -9.551 -0.062 (0)
H(0) 5.602e-025
H2 2.801e-025 2.809e-025 -24.553 -24.551 0.001 28.21
O(0) 7.428e-015
O2 3.714e-015 3.725e-015 -14.430 -14.429 0.001 32.77
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -71.748 -71.747 0.001 36.02
HS- 0.000e+000 0.000e+000 -72.196 -72.259 -0.063 17.83
S-2 0.000e+000 0.000e+000 -75.227 -75.466 -0.239 (0)
S(6) 3.741e-003
SO4-2 3.051e-003 1.757e-003 -2.516 -2.755 -0.240 9.45
CaSO4 6.850e-004 6.869e-004 -3.164 -3.163 0.001 10.25
HSO4- 4.758e-006 4.126e-006 -5.323 -5.384 -0.062 32.17
CaHSO4+ 1.911e-007 1.657e-007 -6.719 -6.781 -0.062 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(429 K, 987 atm)
Anhydrite 0.00 -5.51 -5.51 CaSO4
Gypsum -0.78 -5.51 -4.73 CaSO4:2H2O
H2(g) -21.59 -24.55 -2.96 H2
H2O(g) 0.96 -0.00 -0.96 H2O
H2S(g) -70.96 -78.24 -7.28 H2S
O2(g) -10.95 -14.43 -3.48 O2
Sulfur -54.63 -51.08 3.55 S
Reaction step 10.
Using solution 1.
Using pure phase assemblage 4.
Using temperature 4.
Using pressure 3.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.06 -5.68 -5.74 1.000e+001 9.997e+000 -2.855e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 2.855e-003 2.855e-003
S 2.855e-003 2.855e-003
----------------------------Description of solution----------------------------
pH = 5.954 Charge balance
pe = 4.392 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 170 oC) = 3095
Density (g/cm3) = 0.94953
Activity of water = 1.000
Ionic strength = 9.698e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.208e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 170.00
Pressure (atm) = 987.00
Electrical balance (eq) = -2.208e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110124e+002
Total O = 5.551764e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.451e-006 6.510e-006 -5.128 -5.186 -0.059 -8.24
H+ 1.247e-006 1.111e-006 -5.904 -5.954 -0.050 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.98
Ca 2.855e-003
Ca+2 2.426e-003 1.453e-003 -2.615 -2.838 -0.223 -17.22
CaSO4 4.290e-004 4.300e-004 -3.368 -3.367 0.001 10.27
CaHSO4+ 2.096e-007 1.835e-007 -6.679 -6.736 -0.058 (0)
CaOH+ 2.480e-010 2.170e-010 -9.606 -9.664 -0.058 (0)
H(0) 5.060e-025
H2 2.530e-025 2.536e-025 -24.597 -24.596 0.001 28.21
O(0) 9.723e-013
O2 4.861e-013 4.872e-013 -12.313 -12.312 0.001 33.14
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -72.739 -72.738 0.001 36.03
HS- 0.000e+000 0.000e+000 -73.301 -73.360 -0.059 16.81
S-2 0.000e+000 0.000e+000 -76.174 -76.398 -0.224 (0)
S(6) 2.855e-003
SO4-2 2.420e-003 1.443e-003 -2.616 -2.841 -0.225 5.77
CaSO4 4.290e-004 4.300e-004 -3.368 -3.367 0.001 10.27
HSO4- 5.995e-006 5.246e-006 -5.222 -5.280 -0.058 31.37
CaHSO4+ 2.096e-007 1.835e-007 -6.679 -6.736 -0.058 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(443 K, 987 atm)
Anhydrite 0.00 -5.68 -5.68 CaSO4
Gypsum -0.88 -5.68 -4.80 CaSO4:2H2O
H2(g) -21.68 -24.60 -2.92 H2
H2O(g) 1.10 -0.00 -1.10 H2O
H2S(g) -72.01 -79.31 -7.31 H2S
O2(g) -8.88 -12.31 -3.43 O2
Sulfur -55.48 -52.05 3.43 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 7.
------------------------------------
--------------------------------
End of Run after 24.542 Seconds.
--------------------------------
No memory leaks
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