max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 16:44:49 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/ex2.out
David L Parkhurst 0642749631 Merged ErrorHandling 6119-6268 changes. 
All reactant structs have been removed.
Tony's pressure uses mu in pressure term of log_k.
Test cases run, discriminant check at 1e-8.

Still want to optimize out some k_temp calls and checks for same T, P, mu.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-03-06 23:42:49 +00:00

4204 lines
196 KiB
Plaintext
Raw Blame History

Input file: ../examples/ex2
Output file: ex2.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 2.--Temperature dependence of solubility
of gypsum and anhydrite
SOLUTION 1 Pure water
pH 7.0
temp 25.0
EQUILIBRIUM_PHASES 1
Gypsum 0.0 1.0
Anhydrite 0.0 1.0
REACTION_TEMPERATURE 1
25.0 75.0 in 51 steps
SELECTED_OUTPUT
file ex2.sel
temperature
si anhydrite gypsum
USER_GRAPH 1 Example 2
-headings Temperature Gypsum Anhydrite
-chart_title "Gypsum-Anhydrite Stability"
-axis_scale x_axis 25 75 5 0
-axis_scale y_axis auto 0.05 0.1
-axis_titles "TEMPERATURE, IN DEGREES CELSIUS" "SATURATION INDEX"
-initial_solutions false
-start
10 graph_x TC
20 graph_y SI("Gypsum") SI("Anhydrite")
-end
END
-----
TITLE
-----
Example 2.--Temperature dependence of solubility
of gypsum and anhydrite
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Pure water
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99709
Activity of water = 1.000
Ionic strength = 1.001e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.082e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 (0)
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.22 -4.58 -4.36 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.564e-02 1.508e-02
S 1.564e-02 1.508e-02
----------------------------Description of solution----------------------------
pH = 7.067 Charge balance
pe = 10.685 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 2160
Density (g/cm3) = 0.99924
Activity of water = 1.000
Ionic strength = 4.178e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070728e+02
Total O = 5.359671e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.417e-07 1.167e-07 -6.849 -6.933 -0.084 (0)
H+ 9.957e-08 8.575e-08 -7.002 -7.067 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Ca 1.564e-02
Ca+2 1.045e-02 5.176e-03 -1.981 -2.286 -0.305 -17.83
CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 (0)
CaOH+ 1.204e-08 1.001e-08 -7.919 -7.999 -0.080 (0)
CaHSO4+ 3.166e-09 2.633e-09 -8.499 -8.580 -0.080 (0)
H(0) 4.396e-39
H2 2.198e-39 2.219e-39 -38.658 -38.654 0.004 (0)
O(0) 1.675e-15
O2 8.376e-16 8.457e-16 -15.077 -15.073 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.641 -117.726 -0.084 (0)
H2S 0.000e+00 0.000e+00 -117.855 -117.851 0.004 (0)
S-2 0.000e+00 0.000e+00 -123.265 -123.577 -0.312 (0)
S(6) 1.564e-02
SO4-2 1.045e-02 5.075e-03 -1.981 -2.295 -0.313 13.98
CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 (0)
HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 (0)
CaHSO4+ 3.166e-09 2.633e-09 -8.499 -8.580 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.22 -4.58 -4.36 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.50 -38.65 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -116.85 -117.85 -1.00 H2S
O2(g) -12.18 -15.07 -2.89 O2
Sulfur -87.23 -82.35 4.88 S
Reaction step 2.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.22 -4.58 -4.37 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.569e-02 1.514e-02
S 1.569e-02 1.514e-02
----------------------------Description of solution----------------------------
pH = 7.053 Charge balance
pe = 10.615 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 26 oC) = 2210
Density (g/cm3) = 0.99899
Activity of water = 1.000
Ionic strength = 4.182e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 26.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070730e+02
Total O = 5.359703e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.482e-07 1.220e-07 -6.829 -6.914 -0.084 (0)
H+ 1.027e-07 8.845e-08 -6.988 -7.053 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Ca 1.569e-02
Ca+2 1.046e-02 5.174e-03 -1.981 -2.286 -0.306 -17.79
CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 (0)
CaOH+ 1.167e-08 9.704e-09 -7.933 -8.013 -0.080 (0)
CaHSO4+ 3.337e-09 2.774e-09 -8.477 -8.557 -0.080 (0)
H(0) 6.384e-39
H2 3.192e-39 3.223e-39 -38.496 -38.492 0.004 (0)
O(0) 1.666e-15
O2 8.330e-16 8.410e-16 -15.079 -15.075 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.110 -117.194 -0.084 (0)
H2S 0.000e+00 0.000e+00 -117.323 -117.319 0.004 (0)
S-2 0.000e+00 0.000e+00 -122.717 -123.029 -0.312 (0)
S(6) 1.569e-02
SO4-2 1.046e-02 5.073e-03 -1.981 -2.295 -0.314 14.07
CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 (0)
HSO4- 5.364e-08 4.459e-08 -7.270 -7.351 -0.080 (0)
CaHSO4+ 3.337e-09 2.774e-09 -8.477 -8.557 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(299 K, 1 atm)
Anhydrite -0.22 -4.58 -4.37 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.34 -38.49 -3.15 H2
H2O(g) -1.48 -0.00 1.48 H2O
H2S(g) -116.31 -117.32 -1.01 H2S
O2(g) -12.18 -15.08 -2.90 O2
Sulfur -86.84 -81.98 4.86 S
Reaction step 3.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.21 -4.58 -4.37 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.574e-02 1.519e-02
S 1.574e-02 1.519e-02
----------------------------Description of solution----------------------------
pH = 7.040 Charge balance
pe = 10.547 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 27 oC) = 2261
Density (g/cm3) = 0.99872
Activity of water = 1.000
Ionic strength = 4.186e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 27.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070732e+02
Total O = 5.359733e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.548e-07 1.274e-07 -6.810 -6.895 -0.085 (0)
H+ 1.060e-07 9.122e-08 -6.975 -7.040 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08
Ca 1.574e-02
Ca+2 1.047e-02 5.172e-03 -1.980 -2.286 -0.306 -17.75
CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 (0)
CaOH+ 1.132e-08 9.405e-09 -7.946 -8.027 -0.080 (0)
CaHSO4+ 3.516e-09 2.922e-09 -8.454 -8.534 -0.080 (0)
H(0) 9.208e-39
H2 4.604e-39 4.649e-39 -38.337 -38.333 0.004 (0)
O(0) 1.671e-15
O2 8.355e-16 8.436e-16 -15.078 -15.074 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.590 -116.674 -0.085 (0)
H2S 0.000e+00 0.000e+00 -116.802 -116.798 0.004 (0)
S-2 0.000e+00 0.000e+00 -122.180 -122.493 -0.313 (0)
S(6) 1.574e-02
SO4-2 1.047e-02 5.071e-03 -1.980 -2.295 -0.315 14.15
CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 (0)
HSO4- 5.655e-08 4.699e-08 -7.248 -7.328 -0.080 (0)
CaHSO4+ 3.516e-09 2.922e-09 -8.454 -8.534 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(300 K, 1 atm)
Anhydrite -0.21 -4.58 -4.37 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.17 -38.33 -3.16 H2
H2O(g) -1.46 -0.00 1.46 H2O
H2S(g) -115.78 -116.80 -1.02 H2S
O2(g) -12.17 -15.07 -2.91 O2
Sulfur -86.46 -81.62 4.84 S
Reaction step 4.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.21 -4.58 -4.37 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.579e-02 1.523e-02
S 1.579e-02 1.523e-02
----------------------------Description of solution----------------------------
pH = 7.027 Charge balance
pe = 10.478 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 28 oC) = 2311
Density (g/cm3) = 0.99844
Activity of water = 1.000
Ionic strength = 4.189e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 28.00
Electrical balance (eq) = -9.949e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070734e+02
Total O = 5.359762e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.617e-07 1.330e-07 -6.791 -6.876 -0.085 (0)
H+ 1.093e-07 9.404e-08 -6.961 -7.027 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08
Ca 1.579e-02
Ca+2 1.047e-02 5.168e-03 -1.980 -2.287 -0.307 -17.71
CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 (0)
CaOH+ 1.097e-08 9.117e-09 -7.960 -8.040 -0.081 (0)
CaHSO4+ 3.703e-09 3.076e-09 -8.431 -8.512 -0.081 (0)
H(0) 1.330e-38
H2 6.652e-39 6.717e-39 -38.177 -38.173 0.004 (0)
O(0) 1.662e-15
O2 8.310e-16 8.391e-16 -15.080 -15.076 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.065 -116.150 -0.085 (0)
H2S 0.000e+00 0.000e+00 -116.277 -116.273 0.004 (0)
S-2 0.000e+00 0.000e+00 -121.640 -121.953 -0.314 (0)
S(6) 1.579e-02
SO4-2 1.047e-02 5.067e-03 -1.980 -2.295 -0.315 14.23
CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 (0)
HSO4- 5.959e-08 4.950e-08 -7.225 -7.305 -0.081 (0)
CaHSO4+ 3.703e-09 3.076e-09 -8.431 -8.512 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(301 K, 1 atm)
Anhydrite -0.21 -4.58 -4.37 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -35.01 -38.17 -3.16 H2
H2O(g) -1.43 -0.00 1.43 H2O
H2S(g) -115.24 -116.27 -1.03 H2S
O2(g) -12.16 -15.08 -2.91 O2
Sulfur -86.08 -81.26 4.81 S
Reaction step 5.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.20 -4.58 -4.38 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.584e-02 1.528e-02
S 1.584e-02 1.528e-02
----------------------------Description of solution----------------------------
pH = 7.014 Charge balance
pe = 10.411 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 29 oC) = 2362
Density (g/cm3) = 0.99816
Activity of water = 1.000
Ionic strength = 4.191e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 29.00
Electrical balance (eq) = -1.012e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070735e+02
Total O = 5.359788e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.688e-07 1.388e-07 -6.773 -6.858 -0.085 (0)
H+ 1.127e-07 9.693e-08 -6.948 -7.014 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09
Ca 1.584e-02
Ca+2 1.048e-02 5.164e-03 -1.980 -2.287 -0.307 -17.68
CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 (0)
CaOH+ 1.064e-08 8.838e-09 -7.973 -8.054 -0.081 (0)
CaHSO4+ 3.899e-09 3.238e-09 -8.409 -8.490 -0.081 (0)
H(0) 1.905e-38
H2 9.526e-39 9.619e-39 -38.021 -38.017 0.004 (0)
O(0) 1.675e-15
O2 8.375e-16 8.456e-16 -15.077 -15.073 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.556 -115.641 -0.085 (0)
H2S 0.000e+00 0.000e+00 -115.767 -115.763 0.004 (0)
S-2 0.000e+00 0.000e+00 -121.114 -121.428 -0.314 (0)
S(6) 1.584e-02
SO4-2 1.048e-02 5.063e-03 -1.980 -2.296 -0.316 14.29
CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 (0)
HSO4- 6.279e-08 5.214e-08 -7.202 -7.283 -0.081 (0)
CaHSO4+ 3.899e-09 3.238e-09 -8.409 -8.490 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(302 K, 1 atm)
Anhydrite -0.20 -4.58 -4.38 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.85 -38.02 -3.17 H2
H2O(g) -1.41 -0.00 1.41 H2O
H2S(g) -114.72 -115.76 -1.04 H2S
O2(g) -12.15 -15.07 -2.92 O2
Sulfur -85.70 -80.91 4.79 S
Reaction step 6.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.20 -4.58 -4.39 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.588e-02 1.532e-02
S 1.588e-02 1.532e-02
----------------------------Description of solution----------------------------
pH = 7.001 Charge balance
pe = 10.344 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 30 oC) = 2413
Density (g/cm3) = 0.99786
Activity of water = 1.000
Ionic strength = 4.193e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 30.00
Electrical balance (eq) = -1.017e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070737e+02
Total O = 5.359813e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.762e-07 1.448e-07 -6.754 -6.839 -0.085 (0)
H+ 1.161e-07 9.988e-08 -6.935 -7.001 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09
Ca 1.588e-02
Ca+2 1.048e-02 5.160e-03 -1.980 -2.287 -0.308 -17.65
CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 (0)
CaOH+ 1.032e-08 8.569e-09 -7.986 -8.067 -0.081 (0)
CaHSO4+ 4.103e-09 3.406e-09 -8.387 -8.468 -0.081 (0)
H(0) 2.738e-38
H2 1.369e-38 1.382e-38 -37.864 -37.859 0.004 (0)
O(0) 1.669e-15
O2 8.343e-16 8.424e-16 -15.079 -15.075 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -115.040 -115.125 -0.085 (0)
H2S 0.000e+00 0.000e+00 -115.251 -115.246 0.004 (0)
S-2 0.000e+00 0.000e+00 -120.582 -120.897 -0.315 (0)
S(6) 1.588e-02
SO4-2 1.048e-02 5.059e-03 -1.980 -2.296 -0.316 14.35
CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 (0)
HSO4- 6.614e-08 5.491e-08 -7.180 -7.260 -0.081 (0)
CaHSO4+ 4.103e-09 3.406e-09 -8.387 -8.468 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(303 K, 1 atm)
Anhydrite -0.20 -4.58 -4.39 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.69 -37.86 -3.17 H2
H2O(g) -1.38 -0.00 1.38 H2O
H2S(g) -114.19 -115.25 -1.05 H2S
O2(g) -12.15 -15.07 -2.93 O2
Sulfur -85.33 -80.56 4.77 S
Reaction step 7.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.19 -4.58 -4.39 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.592e-02 1.536e-02
S 1.592e-02 1.536e-02
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.278 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 31 oC) = 2464
Density (g/cm3) = 0.99756
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 31.00
Electrical balance (eq) = -1.015e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.070739e+02
Total O = 5.359836e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.837e-07 1.510e-07 -6.736 -6.821 -0.085 (0)
H+ 1.197e-07 1.029e-07 -6.922 -6.988 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10
Ca 1.592e-02
Ca+2 1.049e-02 5.154e-03 -1.979 -2.288 -0.308 -17.62
CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 (0)
CaOH+ 1.001e-08 8.310e-09 -7.999 -8.080 -0.081 (0)
CaHSO4+ 4.317e-09 3.582e-09 -8.365 -8.446 -0.081 (0)
H(0) 3.900e-38
H2 1.950e-38 1.969e-38 -37.710 -37.706 0.004 (0)
O(0) 1.683e-15
O2 8.417e-16 8.499e-16 -15.075 -15.071 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.539 -114.624 -0.085 (0)
H2S 0.000e+00 0.000e+00 -114.748 -114.744 0.004 (0)
S-2 0.000e+00 0.000e+00 -120.064 -120.380 -0.315 (0)
S(6) 1.592e-02
SO4-2 1.048e-02 5.053e-03 -1.979 -2.296 -0.317 14.41
CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 (0)
HSO4- 6.966e-08 5.780e-08 -7.157 -7.238 -0.081 (0)
CaHSO4+ 4.317e-09 3.582e-09 -8.365 -8.446 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(304 K, 1 atm)
Anhydrite -0.19 -4.58 -4.39 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -34.53 -37.71 -3.18 H2
H2O(g) -1.36 -0.00 1.36 H2O
H2S(g) -113.68 -114.74 -1.06 H2S
O2(g) -12.14 -15.07 -2.93 O2
Sulfur -84.96 -80.21 4.74 S
Reaction step 8.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.596e-02 1.539e-02
S 1.596e-02 1.539e-02
----------------------------Description of solution----------------------------
pH = 6.975 Charge balance
pe = 10.210 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 32 oC) = 2515
Density (g/cm3) = 0.99725
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 32.00
Electrical balance (eq) = -9.929e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070740e+02
Total O = 5.359858e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.916e-07 1.573e-07 -6.718 -6.803 -0.085 (0)
H+ 1.233e-07 1.060e-07 -6.909 -6.975 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11
Ca 1.596e-02
Ca+2 1.049e-02 5.148e-03 -1.979 -2.288 -0.309 -17.59
CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 (0)
CaOH+ 9.715e-09 8.059e-09 -8.013 -8.094 -0.081 (0)
CaHSO4+ 4.540e-09 3.766e-09 -8.343 -8.424 -0.081 (0)
H(0) 5.582e-38
H2 2.791e-38 2.818e-38 -37.554 -37.550 0.004 (0)
O(0) 1.674e-15
O2 8.371e-16 8.452e-16 -15.077 -15.073 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.029 -114.114 -0.085 (0)
H2S 0.000e+00 0.000e+00 -114.237 -114.233 0.004 (0)
S-2 0.000e+00 0.000e+00 -119.538 -119.854 -0.316 (0)
S(6) 1.596e-02
SO4-2 1.049e-02 5.047e-03 -1.979 -2.297 -0.318 14.45
CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 (0)
HSO4- 7.334e-08 6.084e-08 -7.135 -7.216 -0.081 (0)
CaHSO4+ 4.540e-09 3.766e-09 -8.343 -8.424 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(305 K, 1 atm)
Anhydrite -0.19 -4.59 -4.40 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.37 -37.55 -3.18 H2
H2O(g) -1.33 -0.00 1.33 H2O
H2S(g) -113.16 -114.23 -1.07 H2S
O2(g) -12.13 -15.07 -2.94 O2
Sulfur -84.58 -79.86 4.72 S
Reaction step 9.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.18 -4.59 -4.40 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.599e-02 1.543e-02
S 1.599e-02 1.543e-02
----------------------------Description of solution----------------------------
pH = 6.962 Charge balance
pe = 10.144 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 33 oC) = 2566
Density (g/cm3) = 0.99693
Activity of water = 1.000
Ionic strength = 4.194e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 33.00
Electrical balance (eq) = -1.005e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.070741e+02
Total O = 5.359877e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.996e-07 1.639e-07 -6.700 -6.785 -0.086 (0)
H+ 1.270e-07 1.091e-07 -6.896 -6.962 -0.066 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.11
Ca 1.599e-02
Ca+2 1.049e-02 5.142e-03 -1.979 -2.289 -0.309 -17.57
CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 (0)
CaOH+ 9.427e-09 7.818e-09 -8.026 -8.107 -0.081 (0)
CaHSO4+ 4.772e-09 3.957e-09 -8.321 -8.403 -0.081 (0)
H(0) 7.959e-38
H2 3.980e-38 4.018e-38 -37.400 -37.396 0.004 (0)
O(0) 1.670e-15
O2 8.350e-16 8.431e-16 -15.078 -15.074 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.524 -113.610 -0.086 (0)
H2S 0.000e+00 0.000e+00 -113.731 -113.727 0.004 (0)
S-2 0.000e+00 0.000e+00 -119.018 -119.334 -0.316 (0)
S(6) 1.599e-02
SO4-2 1.048e-02 5.041e-03 -1.979 -2.297 -0.318 14.49
CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 (0)
HSO4- 7.720e-08 6.402e-08 -7.112 -7.194 -0.081 (0)
CaHSO4+ 4.772e-09 3.957e-09 -8.321 -8.403 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(306 K, 1 atm)
Anhydrite -0.18 -4.59 -4.40 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.21 -37.40 -3.18 H2
H2O(g) -1.31 -0.00 1.31 H2O
H2S(g) -112.64 -113.73 -1.08 H2S
O2(g) -12.13 -15.07 -2.95 O2
Sulfur -84.21 -79.51 4.70 S
Reaction step 10.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.18 -4.59 -4.41 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.602e-02 1.546e-02
S 1.602e-02 1.546e-02
----------------------------Description of solution----------------------------
pH = 6.950 Charge balance
pe = 10.261 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 34 oC) = 2617
Density (g/cm3) = 0.99660
Activity of water = 1.000
Ionic strength = 4.193e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 34.00
Electrical balance (eq) = 2.310e-12
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 38
Total H = 1.070743e+02
Total O = 5.359895e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.079e-07 1.707e-07 -6.682 -6.768 -0.086 (0)
H+ 1.307e-07 1.123e-07 -6.884 -6.950 -0.066 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.12
Ca 1.602e-02
Ca+2 1.048e-02 5.134e-03 -1.980 -2.290 -0.310 -17.54
CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 (0)
CaOH+ 9.149e-09 7.585e-09 -8.039 -8.120 -0.081 (0)
CaHSO4+ 5.015e-09 4.157e-09 -8.300 -8.381 -0.081 (0)
H(0) 4.869e-38
H2 2.434e-38 2.458e-38 -37.614 -37.609 0.004 (0)
O(0) 9.009e-15
O2 4.504e-15 4.548e-15 -14.346 -14.342 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -114.489 -114.575 -0.086 (0)
H2S 0.000e+00 0.000e+00 -114.695 -114.691 0.004 (0)
S-2 0.000e+00 0.000e+00 -119.967 -120.284 -0.317 (0)
S(6) 1.602e-02
SO4-2 1.048e-02 5.034e-03 -1.980 -2.298 -0.319 14.52
CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 (0)
HSO4- 8.124e-08 6.734e-08 -7.090 -7.172 -0.081 (0)
CaHSO4+ 5.015e-09 4.157e-09 -8.300 -8.381 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(307 K, 1 atm)
Anhydrite -0.18 -4.59 -4.41 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.42 -37.61 -3.19 H2
H2O(g) -1.28 -0.00 1.28 H2O
H2S(g) -113.60 -114.69 -1.10 H2S
O2(g) -11.39 -14.34 -2.95 O2
Sulfur -84.95 -80.27 4.68 S
Reaction step 11.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.17 -4.59 -4.42 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.605e-02 1.548e-02
S 1.605e-02 1.548e-02
----------------------------Description of solution----------------------------
pH = 6.937 Charge balance
pe = 10.196 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 35 oC) = 2668
Density (g/cm3) = 0.99626
Activity of water = 1.000
Ionic strength = 4.191e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 35.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.070744e+02
Total O = 5.359911e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.165e-07 1.776e-07 -6.665 -6.750 -0.086 (0)
H+ 1.345e-07 1.155e-07 -6.871 -6.937 -0.066 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.12
Ca 1.605e-02
Ca+2 1.048e-02 5.126e-03 -1.980 -2.290 -0.310 -17.52
CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 (0)
CaOH+ 8.881e-09 7.360e-09 -8.052 -8.133 -0.082 (0)
CaHSO4+ 5.267e-09 4.365e-09 -8.278 -8.360 -0.082 (0)
H(0) 6.901e-38
H2 3.451e-38 3.484e-38 -37.462 -37.458 0.004 (0)
O(0) 9.011e-15
O2 4.505e-15 4.549e-15 -14.346 -14.342 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -113.994 -114.080 -0.086 (0)
H2S 0.000e+00 0.000e+00 -114.198 -114.194 0.004 (0)
S-2 0.000e+00 0.000e+00 -119.456 -119.773 -0.317 (0)
S(6) 1.605e-02
SO4-2 1.048e-02 5.026e-03 -1.980 -2.299 -0.319 14.54
CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 (0)
HSO4- 8.546e-08 7.082e-08 -7.068 -7.150 -0.082 (0)
CaHSO4+ 5.267e-09 4.365e-09 -8.278 -8.360 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(308 K, 1 atm)
Anhydrite -0.17 -4.59 -4.42 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -34.27 -37.46 -3.19 H2
H2O(g) -1.26 -0.00 1.26 H2O
H2S(g) -113.09 -114.19 -1.11 H2S
O2(g) -11.38 -14.34 -2.96 O2
Sulfur -84.58 -79.93 4.66 S
Reaction step 12.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.17 -4.59 -4.42 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.608e-02 1.551e-02
S 1.608e-02 1.551e-02
----------------------------Description of solution----------------------------
pH = 6.925 Charge balance
pe = 9.950 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 36 oC) = 2719
Density (g/cm3) = 0.99592
Activity of water = 1.000
Ionic strength = 4.189e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 36.00
Electrical balance (eq) = -1.056e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070745e+02
Total O = 5.359925e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.253e-07 1.848e-07 -6.647 -6.733 -0.086 (0)
H+ 1.384e-07 1.189e-07 -6.859 -6.925 -0.066 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.13
Ca 1.608e-02
Ca+2 1.047e-02 5.118e-03 -1.980 -2.291 -0.311 -17.51
CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 (0)
CaOH+ 8.622e-09 7.143e-09 -8.064 -8.146 -0.082 (0)
CaHSO4+ 5.530e-09 4.582e-09 -8.257 -8.339 -0.082 (0)
H(0) 2.248e-37
H2 1.124e-37 1.135e-37 -36.949 -36.945 0.004 (0)
O(0) 1.699e-15
O2 8.496e-16 8.579e-16 -15.071 -15.067 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -112.053 -112.139 -0.086 (0)
H2S 0.000e+00 0.000e+00 -112.255 -112.251 0.004 (0)
S-2 0.000e+00 0.000e+00 -117.499 -117.816 -0.318 (0)
S(6) 1.608e-02
SO4-2 1.047e-02 5.018e-03 -1.980 -2.300 -0.320 14.55
CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 (0)
HSO4- 8.988e-08 7.446e-08 -7.046 -7.128 -0.082 (0)
CaHSO4+ 5.530e-09 4.582e-09 -8.257 -8.339 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(309 K, 1 atm)
Anhydrite -0.17 -4.59 -4.42 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.75 -36.95 -3.20 H2
H2O(g) -1.24 -0.00 1.24 H2O
H2S(g) -111.14 -112.25 -1.12 H2S
O2(g) -12.10 -15.07 -2.96 O2
Sulfur -83.14 -78.50 4.63 S
Reaction step 13.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.16 -4.59 -4.43 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.610e-02 1.553e-02
S 1.610e-02 1.553e-02
----------------------------Description of solution----------------------------
pH = 6.913 Charge balance
pe = 9.903 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 37 oC) = 2769
Density (g/cm3) = 0.99556
Activity of water = 1.000
Ionic strength = 4.186e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 37.00
Electrical balance (eq) = -1.018e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070745e+02
Total O = 5.359938e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.344e-07 1.922e-07 -6.630 -6.716 -0.086 (0)
H+ 1.423e-07 1.222e-07 -6.847 -6.913 -0.066 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.14
Ca 1.610e-02
Ca+2 1.047e-02 5.109e-03 -1.980 -2.292 -0.311 -17.49
CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 (0)
CaOH+ 8.373e-09 6.934e-09 -8.077 -8.159 -0.082 (0)
CaHSO4+ 5.804e-09 4.807e-09 -8.236 -8.318 -0.082 (0)
H(0) 2.916e-37
H2 1.458e-37 1.472e-37 -36.836 -36.832 0.004 (0)
O(0) 2.011e-15
O2 1.006e-15 1.015e-15 -14.998 -14.993 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.711 -111.797 -0.086 (0)
H2S 0.000e+00 0.000e+00 -111.911 -111.907 0.004 (0)
S-2 0.000e+00 0.000e+00 -117.140 -117.459 -0.318 (0)
S(6) 1.610e-02
SO4-2 1.047e-02 5.009e-03 -1.980 -2.300 -0.320 14.56
CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 (0)
HSO4- 9.450e-08 7.827e-08 -7.025 -7.106 -0.082 (0)
CaHSO4+ 5.804e-09 4.807e-09 -8.236 -8.318 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(310 K, 1 atm)
Anhydrite -0.16 -4.59 -4.43 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.63 -36.83 -3.20 H2
H2O(g) -1.21 -0.00 1.21 H2O
H2S(g) -110.78 -111.91 -1.13 H2S
O2(g) -12.02 -14.99 -2.97 O2
Sulfur -82.89 -78.27 4.61 S
Reaction step 14.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.15 -4.59 -4.44 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.612e-02 1.554e-02
S 1.612e-02 1.554e-02
----------------------------Description of solution----------------------------
pH = 6.901 Charge balance
pe = 9.819 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 38 oC) = 2820
Density (g/cm3) = 0.99520
Activity of water = 1.000
Ionic strength = 4.183e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 38.00
Electrical balance (eq) = -1.024e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070746e+02
Total O = 5.359949e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.438e-07 1.999e-07 -6.613 -6.699 -0.086 (0)
H+ 1.464e-07 1.256e-07 -6.835 -6.901 -0.066 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.14
Ca 1.612e-02
Ca+2 1.046e-02 5.099e-03 -1.981 -2.293 -0.312 -17.48
CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 (0)
CaOH+ 8.132e-09 6.733e-09 -8.090 -8.172 -0.082 (0)
CaHSO4+ 6.089e-09 5.042e-09 -8.215 -8.297 -0.082 (0)
H(0) 4.492e-37
H2 2.246e-37 2.268e-37 -36.649 -36.644 0.004 (0)
O(0) 1.681e-15
O2 8.403e-16 8.484e-16 -15.076 -15.071 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -111.069 -111.155 -0.086 (0)
H2S 0.000e+00 0.000e+00 -111.268 -111.264 0.004 (0)
S-2 0.000e+00 0.000e+00 -116.483 -116.802 -0.319 (0)
S(6) 1.612e-02
SO4-2 1.046e-02 4.999e-03 -1.981 -2.301 -0.321 14.55
CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 (0)
HSO4- 9.933e-08 8.224e-08 -7.003 -7.085 -0.082 (0)
CaHSO4+ 6.089e-09 5.042e-09 -8.215 -8.297 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(311 K, 1 atm)
Anhydrite -0.15 -4.59 -4.44 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
H2(g) -33.44 -36.64 -3.20 H2
H2O(g) -1.19 -0.00 1.19 H2O
H2S(g) -110.13 -111.26 -1.14 H2S
O2(g) -12.10 -15.07 -2.97 O2
Sulfur -82.41 -77.82 4.59 S
Reaction step 15.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.613e-02 1.556e-02
S 1.613e-02 1.556e-02
----------------------------Description of solution----------------------------
pH = 6.889 Charge balance
pe = 9.755 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 39 oC) = 2871
Density (g/cm3) = 0.99483
Activity of water = 1.000
Ionic strength = 4.179e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 39.00
Electrical balance (eq) = -1.056e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070747e+02
Total O = 5.359958e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.534e-07 2.077e-07 -6.596 -6.683 -0.086 (0)
H+ 1.504e-07 1.291e-07 -6.823 -6.889 -0.066 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.15
Ca 1.613e-02
Ca+2 1.045e-02 5.089e-03 -1.981 -2.293 -0.312 -17.47
CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 (0)
CaOH+ 7.899e-09 6.538e-09 -8.102 -8.185 -0.082 (0)
CaHSO4+ 6.386e-09 5.286e-09 -8.195 -8.277 -0.082 (0)
H(0) 6.311e-37
H2 3.155e-37 3.186e-37 -36.501 -36.497 0.004 (0)
O(0) 1.681e-15
O2 8.404e-16 8.485e-16 -15.076 -15.071 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.587 -110.673 -0.086 (0)
H2S 0.000e+00 0.000e+00 -110.784 -110.780 0.004 (0)
S-2 0.000e+00 0.000e+00 -115.985 -116.304 -0.319 (0)
S(6) 1.613e-02
SO4-2 1.045e-02 4.989e-03 -1.981 -2.302 -0.321 14.55
CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 (0)
HSO4- 1.044e-07 8.640e-08 -6.981 -7.064 -0.082 (0)
CaHSO4+ 6.386e-09 5.286e-09 -8.195 -8.277 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(312 K, 1 atm)
Anhydrite -0.15 -4.60 -4.45 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.29 -36.50 -3.21 H2
H2O(g) -1.16 -0.00 1.16 H2O
H2S(g) -109.63 -110.78 -1.15 H2S
O2(g) -12.09 -15.07 -2.98 O2
Sulfur -82.06 -77.49 4.57 S
Reaction step 16.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.614e-02 1.557e-02
S 1.614e-02 1.557e-02
----------------------------Description of solution----------------------------
pH = 6.877 Charge balance
pe = 9.691 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 40 oC) = 2921
Density (g/cm3) = 0.99445
Activity of water = 1.000
Ionic strength = 4.174e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 40.00
Electrical balance (eq) = -1.037e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070747e+02
Total O = 5.359965e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.634e-07 2.158e-07 -6.579 -6.666 -0.086 (0)
H+ 1.546e-07 1.326e-07 -6.811 -6.877 -0.067 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.16
Ca 1.614e-02
Ca+2 1.044e-02 5.078e-03 -1.981 -2.294 -0.313 -17.47
CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 (0)
CaOH+ 7.675e-09 6.351e-09 -8.115 -8.197 -0.082 (0)
CaHSO4+ 6.694e-09 5.539e-09 -8.174 -8.257 -0.082 (0)
H(0) 8.865e-37
H2 4.433e-37 4.475e-37 -36.353 -36.349 0.004 (0)
O(0) 1.674e-15
O2 8.370e-16 8.451e-16 -15.077 -15.073 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -110.104 -110.191 -0.086 (0)
H2S 0.000e+00 0.000e+00 -110.299 -110.295 0.004 (0)
S-2 0.000e+00 0.000e+00 -115.487 -115.806 -0.320 (0)
S(6) 1.614e-02
SO4-2 1.044e-02 4.979e-03 -1.981 -2.303 -0.321 14.53
CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 (0)
HSO4- 1.097e-07 9.073e-08 -6.960 -7.042 -0.082 (0)
CaHSO4+ 6.694e-09 5.539e-09 -8.174 -8.257 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(313 K, 1 atm)
Anhydrite -0.14 -4.60 -4.46 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -33.14 -36.35 -3.21 H2
H2O(g) -1.14 -0.00 1.14 H2O
H2S(g) -109.14 -110.30 -1.16 H2S
O2(g) -12.09 -15.07 -2.98 O2
Sulfur -81.71 -77.16 4.55 S
Reaction step 17.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.13 -4.60 -4.47 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.615e-02 1.558e-02
S 1.615e-02 1.558e-02
----------------------------Description of solution----------------------------
pH = 6.866 Charge balance
pe = 9.629 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 41 oC) = 2971
Density (g/cm3) = 0.99407
Activity of water = 1.000
Ionic strength = 4.169e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 41.00
Electrical balance (eq) = -1.043e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070748e+02
Total O = 5.359970e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.736e-07 2.241e-07 -6.563 -6.649 -0.087 (0)
H+ 1.588e-07 1.362e-07 -6.799 -6.866 -0.067 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.16
Ca 1.615e-02
Ca+2 1.042e-02 5.066e-03 -1.982 -2.295 -0.313 -17.46
CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 (0)
CaOH+ 7.458e-09 6.170e-09 -8.127 -8.210 -0.082 (0)
CaHSO4+ 7.014e-09 5.802e-09 -8.154 -8.236 -0.082 (0)
H(0) 1.237e-36
H2 6.183e-37 6.243e-37 -36.209 -36.205 0.004 (0)
O(0) 1.684e-15
O2 8.419e-16 8.500e-16 -15.075 -15.071 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.633 -109.720 -0.087 (0)
H2S 0.000e+00 0.000e+00 -109.826 -109.822 0.004 (0)
S-2 0.000e+00 0.000e+00 -115.000 -115.320 -0.320 (0)
S(6) 1.615e-02
SO4-2 1.042e-02 4.967e-03 -1.982 -2.304 -0.322 14.50
CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 (0)
HSO4- 1.152e-07 9.526e-08 -6.939 -7.021 -0.082 (0)
CaHSO4+ 7.014e-09 5.802e-09 -8.154 -8.236 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(314 K, 1 atm)
Anhydrite -0.13 -4.60 -4.47 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -32.99 -36.20 -3.22 H2
H2O(g) -1.12 -0.00 1.12 H2O
H2S(g) -108.65 -109.82 -1.17 H2S
O2(g) -12.08 -15.07 -2.99 O2
Sulfur -81.36 -76.83 4.53 S
Reaction step 18.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.13 -4.60 -4.47 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.616e-02 1.559e-02
S 1.616e-02 1.559e-02
----------------------------Description of solution----------------------------
pH = 6.854 Charge balance
pe = 9.565 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 42 oC) = 3021
Density (g/cm3) = 0.99367
Activity of water = 1.000
Ionic strength = 4.164e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 42.00
Electrical balance (eq) = -1.069e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070748e+02
Total O = 5.359974e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.842e-07 2.327e-07 -6.546 -6.633 -0.087 (0)
H+ 1.631e-07 1.398e-07 -6.788 -6.854 -0.067 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.17
Ca 1.616e-02
Ca+2 1.041e-02 5.054e-03 -1.983 -2.296 -0.314 -17.46
CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 (0)
CaHSO4+ 7.346e-09 6.075e-09 -8.134 -8.216 -0.082 (0)
CaOH+ 7.249e-09 5.995e-09 -8.140 -8.222 -0.082 (0)
H(0) 1.734e-36
H2 8.672e-37 8.755e-37 -36.062 -36.058 0.004 (0)
O(0) 1.668e-15
O2 8.342e-16 8.422e-16 -15.079 -15.075 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -109.152 -109.239 -0.087 (0)
H2S 0.000e+00 0.000e+00 -109.344 -109.339 0.004 (0)
S-2 0.000e+00 0.000e+00 -114.504 -114.824 -0.321 (0)
S(6) 1.616e-02
SO4-2 1.041e-02 4.956e-03 -1.983 -2.305 -0.322 14.47
CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 (0)
HSO4- 1.209e-07 9.998e-08 -6.918 -7.000 -0.082 (0)
CaHSO4+ 7.346e-09 6.075e-09 -8.134 -8.216 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(315 K, 1 atm)
Anhydrite -0.13 -4.60 -4.47 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -32.84 -36.06 -3.22 H2
H2O(g) -1.09 -0.00 1.09 H2O
H2S(g) -108.16 -109.34 -1.18 H2S
O2(g) -12.08 -15.07 -2.99 O2
Sulfur -81.01 -76.50 4.51 S
Reaction step 19.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.616e-02 1.559e-02
S 1.616e-02 1.559e-02
----------------------------Description of solution----------------------------
pH = 6.843 Charge balance
pe = 9.505 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 43 oC) = 3071
Density (g/cm3) = 0.99327
Activity of water = 1.000
Ionic strength = 4.157e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 43.00
Electrical balance (eq) = -1.069e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070748e+02
Total O = 5.359977e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.950e-07 2.416e-07 -6.530 -6.617 -0.087 (0)
H+ 1.674e-07 1.435e-07 -6.776 -6.843 -0.067 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.18
Ca 1.616e-02
Ca+2 1.039e-02 5.042e-03 -1.983 -2.297 -0.314 -17.46
CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 (0)
CaHSO4+ 7.691e-09 6.359e-09 -8.114 -8.197 -0.083 (0)
CaOH+ 7.048e-09 5.827e-09 -8.152 -8.235 -0.083 (0)
H(0) 2.379e-36
H2 1.190e-36 1.201e-36 -35.925 -35.920 0.004 (0)
O(0) 1.720e-15
O2 8.602e-16 8.684e-16 -15.065 -15.061 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.709 -108.796 -0.087 (0)
H2S 0.000e+00 0.000e+00 -108.898 -108.894 0.004 (0)
S-2 0.000e+00 0.000e+00 -114.045 -114.366 -0.321 (0)
S(6) 1.616e-02
SO4-2 1.039e-02 4.944e-03 -1.983 -2.306 -0.323 14.43
CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 (0)
HSO4- 1.269e-07 1.049e-07 -6.897 -6.979 -0.083 (0)
CaHSO4+ 7.691e-09 6.359e-09 -8.114 -8.197 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(316 K, 1 atm)
Anhydrite -0.12 -4.60 -4.48 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2(g) -32.70 -35.92 -3.22 H2
H2O(g) -1.07 -0.00 1.07 H2O
H2S(g) -107.71 -108.89 -1.19 H2S
O2(g) -12.06 -15.06 -3.00 O2
Sulfur -80.68 -76.20 4.49 S
Reaction step 20.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.11 -4.61 -4.49 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.617e-02 1.559e-02
S 1.617e-02 1.559e-02
----------------------------Description of solution----------------------------
pH = 6.832 Charge balance
pe = 9.440 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 44 oC) = 3120
Density (g/cm3) = 0.99286
Activity of water = 1.000
Ionic strength = 4.150e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 44.00
Electrical balance (eq) = -1.061e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070748e+02
Total O = 5.359977e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.062e-07 2.506e-07 -6.514 -6.601 -0.087 (0)
H+ 1.718e-07 1.473e-07 -6.765 -6.832 -0.067 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.19
Ca 1.617e-02
Ca+2 1.038e-02 5.028e-03 -1.984 -2.299 -0.315 -17.47
CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 (0)
CaHSO4+ 8.049e-09 6.653e-09 -8.094 -8.177 -0.083 (0)
CaOH+ 6.853e-09 5.665e-09 -8.164 -8.247 -0.083 (0)
H(0) 3.352e-36
H2 1.676e-36 1.692e-36 -35.776 -35.772 0.004 (0)
O(0) 1.675e-15
O2 8.376e-16 8.457e-16 -15.077 -15.073 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -108.220 -108.306 -0.087 (0)
H2S 0.000e+00 0.000e+00 -108.406 -108.402 0.004 (0)
S-2 0.000e+00 0.000e+00 -113.540 -113.861 -0.321 (0)
S(6) 1.617e-02
SO4-2 1.038e-02 4.931e-03 -1.984 -2.307 -0.323 14.39
CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 (0)
HSO4- 1.331e-07 1.100e-07 -6.876 -6.958 -0.083 (0)
CaHSO4+ 8.049e-09 6.653e-09 -8.094 -8.177 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(317 K, 1 atm)
Anhydrite -0.11 -4.61 -4.49 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.54 -35.77 -3.23 H2
H2O(g) -1.05 -0.00 1.05 H2O
H2S(g) -107.20 -108.40 -1.20 H2S
O2(g) -12.07 -15.07 -3.00 O2
Sulfur -80.32 -75.86 4.46 S
Reaction step 21.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.616e-02 1.559e-02
S 1.616e-02 1.559e-02
----------------------------Description of solution----------------------------
pH = 6.821 Charge balance
pe = 9.379 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 45 oC) = 3170
Density (g/cm3) = 0.99245
Activity of water = 1.000
Ionic strength = 4.143e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 45.00
Electrical balance (eq) = -1.067e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070748e+02
Total O = 5.359976e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.177e-07 2.600e-07 -6.498 -6.585 -0.087 (0)
H+ 1.762e-07 1.510e-07 -6.754 -6.821 -0.067 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.19
Ca 1.616e-02
Ca+2 1.036e-02 5.015e-03 -1.985 -2.300 -0.315 -17.47
CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 (0)
CaHSO4+ 8.419e-09 6.957e-09 -8.075 -8.158 -0.083 (0)
CaOH+ 6.666e-09 5.508e-09 -8.176 -8.259 -0.083 (0)
H(0) 4.633e-36
H2 2.316e-36 2.338e-36 -35.635 -35.631 0.004 (0)
O(0) 1.688e-15
O2 8.440e-16 8.521e-16 -15.074 -15.070 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.763 -107.850 -0.087 (0)
H2S 0.000e+00 0.000e+00 -107.947 -107.943 0.004 (0)
S-2 0.000e+00 0.000e+00 -113.067 -113.389 -0.322 (0)
S(6) 1.616e-02
SO4-2 1.036e-02 4.918e-03 -1.985 -2.308 -0.323 14.33
CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 (0)
HSO4- 1.396e-07 1.154e-07 -6.855 -6.938 -0.083 (0)
CaHSO4+ 8.419e-09 6.957e-09 -8.075 -8.158 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(318 K, 1 atm)
Anhydrite -0.11 -4.61 -4.50 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.40 -35.63 -3.23 H2
H2O(g) -1.03 -0.00 1.03 H2O
H2S(g) -106.74 -107.94 -1.21 H2S
O2(g) -12.06 -15.07 -3.01 O2
Sulfur -79.99 -75.54 4.44 S
Reaction step 22.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.616e-02 1.559e-02
S 1.616e-02 1.559e-02
----------------------------Description of solution----------------------------
pH = 6.810 Charge balance
pe = 9.316 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 46 oC) = 3219
Density (g/cm3) = 0.99203
Activity of water = 1.000
Ionic strength = 4.135e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 46.00
Electrical balance (eq) = -1.073e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070748e+02
Total O = 5.359973e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.296e-07 2.696e-07 -6.482 -6.569 -0.087 (0)
H+ 1.807e-07 1.549e-07 -6.743 -6.810 -0.067 0.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.20
Ca 1.616e-02
Ca+2 1.034e-02 5.001e-03 -1.986 -2.301 -0.315 -17.48
CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 (0)
CaHSO4+ 8.804e-09 7.273e-09 -8.055 -8.138 -0.083 (0)
CaOH+ 6.484e-09 5.357e-09 -8.188 -8.271 -0.083 (0)
H(0) 6.453e-36
H2 3.226e-36 3.257e-36 -35.491 -35.487 0.004 (0)
O(0) 1.668e-15
O2 8.338e-16 8.418e-16 -15.079 -15.075 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -107.291 -107.379 -0.087 (0)
H2S 0.000e+00 0.000e+00 -107.474 -107.470 0.004 (0)
S-2 0.000e+00 0.000e+00 -112.581 -112.903 -0.322 (0)
S(6) 1.616e-02
SO4-2 1.034e-02 4.904e-03 -1.986 -2.309 -0.324 14.27
CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 (0)
HSO4- 1.464e-07 1.210e-07 -6.834 -6.917 -0.083 (0)
CaHSO4+ 8.804e-09 7.273e-09 -8.055 -8.138 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(319 K, 1 atm)
Anhydrite -0.10 -4.61 -4.51 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.25 -35.49 -3.23 H2
H2O(g) -1.00 -0.00 1.00 H2O
H2S(g) -106.25 -107.47 -1.22 H2S
O2(g) -12.06 -15.07 -3.01 O2
Sulfur -79.64 -75.22 4.42 S
Reaction step 23.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.09 -4.61 -4.52 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.615e-02 1.558e-02
S 1.615e-02 1.558e-02
----------------------------Description of solution----------------------------
pH = 6.799 Charge balance
pe = 9.257 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 47 oC) = 3268
Density (g/cm3) = 0.99160
Activity of water = 1.000
Ionic strength = 4.127e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 47.00
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.070747e+02
Total O = 5.359969e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.417e-07 2.795e-07 -6.466 -6.554 -0.087 (0)
H+ 1.852e-07 1.587e-07 -6.732 -6.799 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21
Ca 1.615e-02
Ca+2 1.032e-02 4.986e-03 -1.986 -2.302 -0.316 -17.49
CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 (0)
CaHSO4+ 9.202e-09 7.600e-09 -8.036 -8.119 -0.083 (0)
CaOH+ 6.310e-09 5.211e-09 -8.200 -8.283 -0.083 (0)
H(0) 8.809e-36
H2 4.405e-36 4.447e-36 -35.356 -35.352 0.004 (0)
O(0) 1.708e-15
O2 8.540e-16 8.621e-16 -15.069 -15.064 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.855 -106.942 -0.087 (0)
H2S 0.000e+00 0.000e+00 -107.035 -107.030 0.004 (0)
S-2 0.000e+00 0.000e+00 -112.128 -112.451 -0.323 (0)
S(6) 1.615e-02
SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.324 14.20
CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 (0)
HSO4- 1.535e-07 1.268e-07 -6.814 -6.897 -0.083 (0)
CaHSO4+ 9.202e-09 7.600e-09 -8.036 -8.119 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(320 K, 1 atm)
Anhydrite -0.09 -4.61 -4.52 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
H2(g) -32.11 -35.35 -3.24 H2
H2O(g) -0.98 -0.00 0.98 H2O
H2S(g) -105.80 -107.03 -1.23 H2S
O2(g) -12.05 -15.06 -3.02 O2
Sulfur -79.32 -74.92 4.40 S
Reaction step 24.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -4.62 -4.53 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.614e-02 1.557e-02
S 1.614e-02 1.557e-02
----------------------------Description of solution----------------------------
pH = 6.789 Charge balance
pe = 9.196 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 48 oC) = 3316
Density (g/cm3) = 0.99116
Activity of water = 1.000
Ionic strength = 4.118e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 48.00
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.070747e+02
Total O = 5.359963e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.543e-07 2.897e-07 -6.451 -6.538 -0.087 (0)
H+ 1.898e-07 1.626e-07 -6.722 -6.789 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22
Ca 1.614e-02
Ca+2 1.029e-02 4.971e-03 -1.987 -2.304 -0.316 -17.50
CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 (0)
CaHSO4+ 9.614e-09 7.938e-09 -8.017 -8.100 -0.083 (0)
CaOH+ 6.141e-09 5.070e-09 -8.212 -8.295 -0.083 (0)
H(0) 1.218e-35
H2 6.089e-36 6.147e-36 -35.215 -35.211 0.004 (0)
O(0) 1.699e-15
O2 8.495e-16 8.576e-16 -15.071 -15.067 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.396 -106.483 -0.087 (0)
H2S 0.000e+00 0.000e+00 -106.573 -106.569 0.004 (0)
S-2 0.000e+00 0.000e+00 -111.654 -111.977 -0.323 (0)
S(6) 1.614e-02
SO4-2 1.029e-02 4.875e-03 -1.987 -2.312 -0.325 14.12
CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 (0)
HSO4- 1.609e-07 1.328e-07 -6.794 -6.877 -0.083 (0)
CaHSO4+ 9.614e-09 7.938e-09 -8.017 -8.100 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(321 K, 1 atm)
Anhydrite -0.08 -4.62 -4.53 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -31.97 -35.21 -3.24 H2
H2O(g) -0.96 -0.00 0.96 H2O
H2S(g) -105.33 -106.57 -1.24 H2S
O2(g) -12.04 -15.07 -3.02 O2
Sulfur -78.98 -74.60 4.38 S
Reaction step 25.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.613e-02 1.556e-02
S 1.613e-02 1.556e-02
----------------------------Description of solution----------------------------
pH = 6.778 Charge balance
pe = 9.133 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 49 oC) = 3364
Density (g/cm3) = 0.99071
Activity of water = 1.000
Ionic strength = 4.108e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 49.00
Electrical balance (eq) = -1.080e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070747e+02
Total O = 5.359956e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.672e-07 3.002e-07 -6.435 -6.523 -0.087 (0)
H+ 1.945e-07 1.666e-07 -6.711 -6.778 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23
Ca 1.613e-02
Ca+2 1.027e-02 4.956e-03 -1.988 -2.305 -0.317 -17.52
CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 (0)
CaHSO4+ 1.004e-08 8.288e-09 -7.998 -8.082 -0.083 (0)
CaOH+ 5.978e-09 4.935e-09 -8.223 -8.307 -0.083 (0)
H(0) 1.691e-35
H2 8.457e-36 8.537e-36 -35.073 -35.069 0.004 (0)
O(0) 1.668e-15
O2 8.342e-16 8.421e-16 -15.079 -15.075 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.928 -106.016 -0.087 (0)
H2S 0.000e+00 0.000e+00 -106.103 -106.099 0.004 (0)
S-2 0.000e+00 0.000e+00 -111.171 -111.494 -0.323 (0)
S(6) 1.613e-02
SO4-2 1.027e-02 4.860e-03 -1.988 -2.313 -0.325 14.03
CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 (0)
HSO4- 1.685e-07 1.391e-07 -6.773 -6.857 -0.083 (0)
CaHSO4+ 1.004e-08 8.288e-09 -7.998 -8.082 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(322 K, 1 atm)
Anhydrite -0.08 -4.62 -4.54 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -31.82 -35.07 -3.25 H2
H2O(g) -0.94 -0.00 0.94 H2O
H2S(g) -104.85 -106.10 -1.25 H2S
O2(g) -12.05 -15.07 -3.03 O2
Sulfur -78.64 -74.28 4.36 S
Reaction step 26.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.611e-02 1.554e-02
S 1.611e-02 1.554e-02
----------------------------Description of solution----------------------------
pH = 6.768 Charge balance
pe = 9.256 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 50 oC) = 3412
Density (g/cm3) = 0.99026
Activity of water = 1.000
Ionic strength = 4.098e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 50.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 41
Total H = 1.070746e+02
Total O = 5.359947e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.805e-07 3.110e-07 -6.420 -6.507 -0.088 (0)
H+ 1.992e-07 1.706e-07 -6.701 -6.768 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23
Ca 1.611e-02
Ca+2 1.025e-02 4.940e-03 -1.989 -2.306 -0.317 -17.54
CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 (0)
CaHSO4+ 1.048e-08 8.650e-09 -7.980 -8.063 -0.083 (0)
CaOH+ 5.820e-09 4.804e-09 -8.235 -8.318 -0.083 (0)
H(0) 9.999e-36
H2 4.999e-36 5.047e-36 -35.301 -35.297 0.004 (0)
O(0) 9.004e-15
O2 4.502e-15 4.545e-15 -14.347 -14.342 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -106.944 -107.031 -0.088 (0)
H2S 0.000e+00 0.000e+00 -107.116 -107.112 0.004 (0)
S-2 0.000e+00 0.000e+00 -112.171 -112.495 -0.324 (0)
S(6) 1.611e-02
SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.325 13.94
CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 (0)
HSO4- 1.765e-07 1.457e-07 -6.753 -6.837 -0.083 (0)
CaHSO4+ 1.048e-08 8.650e-09 -7.980 -8.063 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(323 K, 1 atm)
Anhydrite -0.07 -4.62 -4.55 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -32.05 -35.30 -3.25 H2
H2O(g) -0.91 -0.00 0.91 H2O
H2S(g) -105.86 -107.11 -1.26 H2S
O2(g) -11.31 -14.34 -3.03 O2
Sulfur -79.41 -75.06 4.34 S
Reaction step 27.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.06 -4.62 -4.56 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.609e-02 1.552e-02
S 1.609e-02 1.552e-02
----------------------------Description of solution----------------------------
pH = 6.758 Charge balance
pe = 9.013 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 51 oC) = 3459
Density (g/cm3) = 0.98981
Activity of water = 1.000
Ionic strength = 4.088e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 51.00
Electrical balance (eq) = -1.081e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070745e+02
Total O = 5.359936e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.941e-07 3.221e-07 -6.404 -6.492 -0.088 (0)
H+ 2.039e-07 1.746e-07 -6.691 -6.758 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24
Ca 1.609e-02
Ca+2 1.022e-02 4.923e-03 -1.991 -2.308 -0.317 -17.56
CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 (0)
CaHSO4+ 1.094e-08 9.025e-09 -7.961 -8.045 -0.083 (0)
CaOH+ 5.668e-09 4.677e-09 -8.247 -8.330 -0.083 (0)
H(0) 3.171e-35
H2 1.585e-35 1.600e-35 -34.800 -34.796 0.004 (0)
O(0) 1.682e-15
O2 8.411e-16 8.491e-16 -15.075 -15.071 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.041 -105.128 -0.088 (0)
H2S 0.000e+00 0.000e+00 -105.211 -105.206 0.004 (0)
S-2 0.000e+00 0.000e+00 -110.253 -110.577 -0.324 (0)
S(6) 1.609e-02
SO4-2 1.022e-02 4.829e-03 -1.991 -2.316 -0.326 13.84
CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 (0)
HSO4- 1.848e-07 1.525e-07 -6.733 -6.817 -0.083 (0)
CaHSO4+ 1.094e-08 9.025e-09 -7.961 -8.045 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(324 K, 1 atm)
Anhydrite -0.06 -4.62 -4.56 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
H2(g) -31.54 -34.80 -3.25 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -103.94 -105.21 -1.27 H2S
O2(g) -12.04 -15.07 -3.03 O2
Sulfur -77.99 -73.66 4.32 S
Reaction step 28.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.05 -4.63 -4.58 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.607e-02 1.550e-02
S 1.607e-02 1.550e-02
----------------------------Description of solution----------------------------
pH = 6.748 Charge balance
pe = 8.953 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 52 oC) = 3506
Density (g/cm3) = 0.98934
Activity of water = 1.000
Ionic strength = 4.077e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 52.00
Electrical balance (eq) = -1.081e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070744e+02
Total O = 5.359924e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.081e-07 3.335e-07 -6.389 -6.477 -0.088 (0)
H+ 2.087e-07 1.787e-07 -6.680 -6.748 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25
Ca 1.607e-02
Ca+2 1.019e-02 4.906e-03 -1.992 -2.309 -0.318 -17.58
CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 (0)
CaHSO4+ 1.141e-08 9.411e-09 -7.943 -8.026 -0.084 (0)
CaOH+ 5.521e-09 4.555e-09 -8.258 -8.342 -0.084 (0)
H(0) 4.354e-35
H2 2.177e-35 2.197e-35 -34.662 -34.658 0.004 (0)
O(0) 1.670e-15
O2 8.351e-16 8.430e-16 -15.078 -15.074 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -104.592 -104.679 -0.088 (0)
H2S 0.000e+00 0.000e+00 -104.759 -104.755 0.004 (0)
S-2 0.000e+00 0.000e+00 -109.789 -110.113 -0.324 (0)
S(6) 1.607e-02
SO4-2 1.019e-02 4.813e-03 -1.992 -2.318 -0.326 13.73
CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 (0)
HSO4- 1.934e-07 1.596e-07 -6.714 -6.797 -0.084 (0)
CaHSO4+ 1.141e-08 9.411e-09 -7.943 -8.026 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(325 K, 1 atm)
Anhydrite -0.05 -4.63 -4.58 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.40 -34.66 -3.26 H2
H2O(g) -0.87 -0.00 0.87 H2O
H2S(g) -103.48 -104.75 -1.28 H2S
O2(g) -12.04 -15.07 -3.04 O2
Sulfur -77.66 -73.35 4.30 S
Reaction step 29.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.04 -4.63 -4.59 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.605e-02 1.548e-02
S 1.605e-02 1.548e-02
----------------------------Description of solution----------------------------
pH = 6.738 Charge balance
pe = 9.076 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 53 oC) = 3553
Density (g/cm3) = 0.98887
Activity of water = 1.000
Ionic strength = 4.066e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 53.00
Electrical balance (eq) = -1.081e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.070744e+02
Total O = 5.359910e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.225e-07 3.452e-07 -6.374 -6.462 -0.088 (0)
H+ 2.136e-07 1.828e-07 -6.670 -6.738 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26
Ca 1.605e-02
Ca+2 1.016e-02 4.889e-03 -1.993 -2.311 -0.318 -17.61
CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 (0)
CaHSO4+ 1.189e-08 9.811e-09 -7.925 -8.008 -0.084 (0)
CaOH+ 5.379e-09 4.437e-09 -8.269 -8.353 -0.084 (0)
H(0) 2.560e-35
H2 1.280e-35 1.292e-35 -34.893 -34.889 0.004 (0)
O(0) 9.005e-15
O2 4.503e-15 4.545e-15 -14.347 -14.342 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -105.615 -105.703 -0.088 (0)
H2S 0.000e+00 0.000e+00 -105.779 -105.775 0.004 (0)
S-2 0.000e+00 0.000e+00 -110.797 -111.121 -0.325 (0)
S(6) 1.605e-02
SO4-2 1.016e-02 4.796e-03 -1.993 -2.319 -0.326 13.62
CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 (0)
HSO4- 2.024e-07 1.669e-07 -6.694 -6.778 -0.084 (0)
CaHSO4+ 1.189e-08 9.811e-09 -7.925 -8.008 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(326 K, 1 atm)
Anhydrite -0.04 -4.63 -4.59 CaSO4
Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.63 -34.89 -3.26 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -104.49 -105.78 -1.28 H2S
O2(g) -11.30 -14.34 -3.04 O2
Sulfur -78.43 -74.15 4.28 S
Reaction step 30.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.602e-02 1.546e-02
S 1.602e-02 1.546e-02
----------------------------Description of solution----------------------------
pH = 6.728 Charge balance
pe = 8.832 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 54 oC) = 3599
Density (g/cm3) = 0.98839
Activity of water = 1.000
Ionic strength = 4.054e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 54.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070743e+02
Total O = 5.359895e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.374e-07 3.573e-07 -6.359 -6.447 -0.088 (0)
H+ 2.184e-07 1.869e-07 -6.661 -6.728 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27
Ca 1.602e-02
Ca+2 1.013e-02 4.871e-03 -1.994 -2.312 -0.318 -17.64
CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 (0)
CaHSO4+ 1.240e-08 1.022e-08 -7.907 -7.990 -0.084 (0)
CaOH+ 5.242e-09 4.323e-09 -8.280 -8.364 -0.084 (0)
H(0) 8.165e-35
H2 4.082e-35 4.121e-35 -34.389 -34.385 0.004 (0)
O(0) 1.645e-15
O2 8.223e-16 8.300e-16 -15.085 -15.081 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.701 -103.789 -0.088 (0)
H2S 0.000e+00 0.000e+00 -103.862 -103.858 0.004 (0)
S-2 0.000e+00 0.000e+00 -108.867 -109.192 -0.325 (0)
S(6) 1.602e-02
SO4-2 1.013e-02 4.779e-03 -1.994 -2.321 -0.327 13.49
CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 (0)
HSO4- 2.117e-07 1.746e-07 -6.674 -6.758 -0.084 (0)
CaHSO4+ 1.240e-08 1.022e-08 -7.907 -7.990 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(327 K, 1 atm)
Anhydrite -0.03 -4.63 -4.60 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
H2(g) -31.12 -34.39 -3.26 H2
H2O(g) -0.83 -0.00 0.83 H2O
H2S(g) -102.56 -103.86 -1.29 H2S
O2(g) -12.04 -15.08 -3.05 O2
Sulfur -77.00 -72.74 4.26 S
Reaction step 31.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.03 -4.64 -4.61 1.000e+00 0 -1.000e+00
Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.600e-02 1.543e-02
S 1.600e-02 1.543e-02
----------------------------Description of solution----------------------------
pH = 6.719 Charge balance
pe = 8.775 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 55 oC) = 3645
Density (g/cm3) = 0.98791
Activity of water = 1.000
Ionic strength = 4.042e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 55.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.070741e+02
Total O = 5.359879e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.526e-07 3.697e-07 -6.344 -6.432 -0.088 (0)
H+ 2.233e-07 1.911e-07 -6.651 -6.719 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28
Ca 1.600e-02
Ca+2 1.010e-02 4.853e-03 -1.995 -2.314 -0.318 -17.67
CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 (0)
CaHSO4+ 1.292e-08 1.065e-08 -7.889 -7.973 -0.084 (0)
CaOH+ 5.110e-09 4.213e-09 -8.292 -8.375 -0.084 (0)
H(0) 1.101e-34
H2 5.504e-35 5.555e-35 -34.259 -34.255 0.004 (0)
O(0) 1.674e-15
O2 8.370e-16 8.449e-16 -15.077 -15.073 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -103.282 -103.370 -0.088 (0)
H2S 0.000e+00 0.000e+00 -103.441 -103.437 0.004 (0)
S-2 0.000e+00 0.000e+00 -108.433 -108.758 -0.325 (0)
S(6) 1.600e-02
SO4-2 1.010e-02 4.761e-03 -1.995 -2.322 -0.327 13.36
CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 (0)
HSO4- 2.214e-07 1.825e-07 -6.655 -6.739 -0.084 (0)
CaHSO4+ 1.292e-08 1.065e-08 -7.889 -7.973 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(328 K, 1 atm)
Anhydrite -0.03 -4.64 -4.61 CaSO4
Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -30.99 -34.26 -3.27 H2
H2O(g) -0.81 -0.00 0.80 H2O
H2S(g) -102.13 -103.44 -1.30 H2S
O2(g) -12.02 -15.07 -3.05 O2
Sulfur -76.69 -72.45 4.25 S
Reaction step 32.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.02 -4.64 -4.62 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.597e-02 1.540e-02
S 1.597e-02 1.540e-02
----------------------------Description of solution----------------------------
pH = 6.709 Charge balance
pe = 8.714 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 56 oC) = 3690
Density (g/cm3) = 0.98742
Activity of water = 1.000
Ionic strength = 4.029e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 56.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.070740e+02
Total O = 5.359861e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.683e-07 3.824e-07 -6.330 -6.417 -0.088 (0)
H+ 2.283e-07 1.953e-07 -6.642 -6.709 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29
Ca 1.597e-02
Ca+2 1.007e-02 4.835e-03 -1.997 -2.316 -0.319 -17.70
CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 (0)
CaHSO4+ 1.345e-08 1.109e-08 -7.871 -7.955 -0.084 (0)
CaOH+ 4.982e-09 4.106e-09 -8.303 -8.387 -0.084 (0)
H(0) 1.508e-34
H2 7.541e-35 7.611e-35 -34.123 -34.119 0.004 (0)
O(0) 1.644e-15
O2 8.220e-16 8.297e-16 -15.085 -15.081 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.835 -102.923 -0.088 (0)
H2S 0.000e+00 0.000e+00 -102.990 -102.986 0.004 (0)
S-2 0.000e+00 0.000e+00 -107.971 -108.296 -0.325 (0)
S(6) 1.597e-02
SO4-2 1.007e-02 4.743e-03 -1.997 -2.324 -0.327 13.22
CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 (0)
HSO4- 2.314e-07 1.907e-07 -6.636 -6.720 -0.084 (0)
CaHSO4+ 1.345e-08 1.109e-08 -7.871 -7.955 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(329 K, 1 atm)
Anhydrite -0.02 -4.64 -4.62 CaSO4
Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -30.85 -34.12 -3.27 H2
H2O(g) -0.78 -0.00 0.78 H2O
H2S(g) -101.67 -102.99 -1.31 H2S
O2(g) -12.03 -15.08 -3.05 O2
Sulfur -76.37 -72.14 4.23 S
Reaction step 33.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00
Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.593e-02 1.537e-02
S 1.593e-02 1.537e-02
----------------------------Description of solution----------------------------
pH = 6.700 Charge balance
pe = 8.659 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 57 oC) = 3735
Density (g/cm3) = 0.98692
Activity of water = 1.000
Ionic strength = 4.016e-02
Mass of water (kg) = 9.645e-01
Total alkalinity (eq/kg) = 1.122e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 57.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.070739e+02
Total O = 5.359842e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.844e-07 3.955e-07 -6.315 -6.403 -0.088 (0)
H+ 2.333e-07 1.995e-07 -6.632 -6.700 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29
Ca 1.593e-02
Ca+2 1.004e-02 4.816e-03 -1.998 -2.317 -0.319 -17.74
CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 (0)
CaHSO4+ 1.400e-08 1.154e-08 -7.854 -7.938 -0.084 (0)
CaOH+ 4.858e-09 4.004e-09 -8.314 -8.398 -0.084 (0)
H(0) 2.018e-34
H2 1.009e-34 1.019e-34 -33.996 -33.992 0.004 (0)
O(0) 1.686e-15
O2 8.430e-16 8.508e-16 -15.074 -15.070 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -102.428 -102.516 -0.088 (0)
H2S 0.000e+00 0.000e+00 -102.580 -102.576 0.004 (0)
S-2 0.000e+00 0.000e+00 -107.548 -107.874 -0.326 (0)
S(6) 1.593e-02
SO4-2 1.004e-02 4.725e-03 -1.998 -2.326 -0.327 13.08
CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 (0)
HSO4- 2.418e-07 1.993e-07 -6.616 -6.700 -0.084 (0)
CaHSO4+ 1.400e-08 1.154e-08 -7.854 -7.938 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(330 K, 1 atm)
Anhydrite -0.01 -4.64 -4.63 CaSO4
Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O
H2(g) -30.72 -33.99 -3.27 H2
H2O(g) -0.76 -0.00 0.76 H2O
H2S(g) -101.25 -102.58 -1.32 H2S
O2(g) -12.01 -15.07 -3.06 O2
Sulfur -76.07 -71.86 4.21 S
Reaction step 34.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.984e+00 9.835e-01
Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.588e-02 1.646e-02
S 1.588e-02 1.646e-02
----------------------------Description of solution----------------------------
pH = 6.691 Charge balance
pe = 8.591 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 58 oC) = 3778
Density (g/cm3) = 0.98642
Activity of water = 1.000
Ionic strength = 4.000e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 58.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.150124e+02
Total O = 5.757204e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.008e-07 4.089e-07 -6.300 -6.388 -0.088 (0)
H+ 2.383e-07 2.038e-07 -6.623 -6.691 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30
Ca 1.588e-02
Ca+2 1.000e-02 4.794e-03 -2.000 -2.319 -0.319 -17.78
CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 (0)
CaHSO4+ 1.456e-08 1.200e-08 -7.837 -7.921 -0.084 (0)
CaOH+ 4.735e-09 3.902e-09 -8.325 -8.409 -0.084 (0)
H(0) 2.849e-34
H2 1.425e-34 1.438e-34 -33.846 -33.842 0.004 (0)
O(0) 1.548e-15
O2 7.741e-16 7.813e-16 -15.111 -15.107 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.927 -102.016 -0.088 (0)
H2S 0.000e+00 0.000e+00 -102.077 -102.073 0.004 (0)
S-2 0.000e+00 0.000e+00 -107.033 -107.359 -0.326 (0)
S(6) 1.588e-02
SO4-2 9.999e-03 4.704e-03 -2.000 -2.328 -0.327 12.92
CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 (0)
HSO4- 2.526e-07 2.081e-07 -6.598 -6.682 -0.084 (0)
CaHSO4+ 1.456e-08 1.200e-08 -7.837 -7.921 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(331 K, 1 atm)
Anhydrite 0.00 -4.65 -4.65 CaSO4
Gypsum -0.00 -4.65 -4.65 CaSO4:2H2O
H2(g) -30.56 -33.84 -3.28 H2
H2O(g) -0.74 -0.00 0.74 H2O
H2S(g) -100.74 -102.07 -1.33 H2S
O2(g) -12.05 -15.11 -3.06 O2
Sulfur -75.70 -71.51 4.19 S
Reaction step 35.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.66 -4.66 1.000e+00 1.984e+00 9.839e-01
Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.558e-02 1.614e-02
S 1.558e-02 1.614e-02
----------------------------Description of solution----------------------------
pH = 6.681 Charge balance
pe = 8.536 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 59 oC) = 3773
Density (g/cm3) = 0.98587
Activity of water = 1.000
Ionic strength = 3.929e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 59.00
Electrical balance (eq) = -1.503e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.757079e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.158e-07 4.215e-07 -6.288 -6.375 -0.088 (0)
H+ 2.438e-07 2.087e-07 -6.613 -6.681 -0.068 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31
Ca 1.558e-02
Ca+2 9.822e-03 4.724e-03 -2.008 -2.326 -0.318 -17.82
CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 (0)
CaHSO4+ 1.485e-08 1.225e-08 -7.828 -7.912 -0.084 (0)
CaOH+ 4.554e-09 3.756e-09 -8.342 -8.425 -0.084 (0)
H(0) 3.822e-34
H2 1.911e-34 1.929e-34 -33.719 -33.715 0.004 (0)
O(0) 1.569e-15
O2 7.846e-16 7.917e-16 -15.105 -15.101 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.519 -101.607 -0.088 (0)
H2S 0.000e+00 0.000e+00 -101.664 -101.660 0.004 (0)
S-2 0.000e+00 0.000e+00 -106.612 -106.937 -0.324 (0)
S(6) 1.558e-02
SO4-2 9.822e-03 4.637e-03 -2.008 -2.334 -0.326 12.76
CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 (0)
HSO4- 2.615e-07 2.157e-07 -6.582 -6.666 -0.084 (0)
CaHSO4+ 1.485e-08 1.225e-08 -7.828 -7.912 -0.084 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(332 K, 1 atm)
Anhydrite 0.00 -4.66 -4.66 CaSO4
Gypsum -0.01 -4.66 -4.65 CaSO4:2H2O
H2(g) -30.43 -33.71 -3.28 H2
H2O(g) -0.72 -0.00 0.72 H2O
H2S(g) -100.32 -101.66 -1.34 H2S
O2(g) -12.04 -15.10 -3.06 O2
Sulfur -75.40 -71.23 4.17 S
Reaction step 36.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.984e+00 9.842e-01
Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.528e-02 1.583e-02
S 1.528e-02 1.583e-02
----------------------------Description of solution----------------------------
pH = 6.670 Charge balance
pe = 8.478 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 60 oC) = 3767
Density (g/cm3) = 0.98532
Activity of water = 1.000
Ionic strength = 3.858e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 60.00
Electrical balance (eq) = -1.459e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756954e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.310e-07 4.344e-07 -6.275 -6.362 -0.087 (0)
H+ 2.494e-07 2.136e-07 -6.603 -6.670 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32
Ca 1.528e-02
Ca+2 9.645e-03 4.654e-03 -2.016 -2.332 -0.316 -17.86
CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 (0)
CaHSO4+ 1.515e-08 1.250e-08 -7.820 -7.903 -0.083 (0)
CaOH+ 4.379e-09 3.615e-09 -8.359 -8.442 -0.083 (0)
H(0) 5.182e-34
H2 2.591e-34 2.614e-34 -33.587 -33.583 0.004 (0)
O(0) 1.552e-15
O2 7.758e-16 7.828e-16 -15.110 -15.106 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -101.093 -101.180 -0.087 (0)
H2S 0.000e+00 0.000e+00 -101.233 -101.229 0.004 (0)
S-2 0.000e+00 0.000e+00 -106.173 -106.496 -0.323 (0)
S(6) 1.528e-02
SO4-2 9.644e-03 4.570e-03 -2.016 -2.340 -0.324 12.59
CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 (0)
HSO4- 2.707e-07 2.234e-07 -6.568 -6.651 -0.083 (0)
CaHSO4+ 1.515e-08 1.250e-08 -7.820 -7.903 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(333 K, 1 atm)
Anhydrite 0.00 -4.67 -4.67 CaSO4
Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O
H2(g) -30.30 -33.58 -3.29 H2
H2O(g) -0.70 -0.00 0.70 H2O
H2S(g) -99.88 -101.23 -1.35 H2S
O2(g) -12.04 -15.11 -3.06 O2
Sulfur -75.08 -70.93 4.15 S
Reaction step 37.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01
Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.498e-02 1.552e-02
S 1.498e-02 1.552e-02
----------------------------Description of solution----------------------------
pH = 6.660 Charge balance
pe = 8.423 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 61 oC) = 3759
Density (g/cm3) = 0.98477
Activity of water = 1.000
Ionic strength = 3.787e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 61.00
Electrical balance (eq) = -1.417e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756829e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.465e-07 4.476e-07 -6.262 -6.349 -0.087 (0)
H+ 2.551e-07 2.186e-07 -6.593 -6.660 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33
Ca 1.498e-02
Ca+2 9.468e-03 4.584e-03 -2.024 -2.339 -0.315 -17.91
CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 (0)
CaHSO4+ 1.544e-08 1.275e-08 -7.811 -7.894 -0.083 (0)
CaOH+ 4.211e-09 3.479e-09 -8.376 -8.459 -0.083 (0)
H(0) 6.937e-34
H2 3.468e-34 3.499e-34 -33.460 -33.456 0.004 (0)
O(0) 1.568e-15
O2 7.842e-16 7.911e-16 -15.106 -15.102 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.687 -100.774 -0.087 (0)
H2S 0.000e+00 0.000e+00 -100.823 -100.819 0.004 (0)
S-2 0.000e+00 0.000e+00 -105.755 -106.076 -0.321 (0)
S(6) 1.498e-02
SO4-2 9.467e-03 4.503e-03 -2.024 -2.347 -0.323 12.42
CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 (0)
HSO4- 2.801e-07 2.314e-07 -6.553 -6.636 -0.083 (0)
CaHSO4+ 1.544e-08 1.275e-08 -7.811 -7.894 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(334 K, 1 atm)
Anhydrite -0.00 -4.69 -4.69 CaSO4
Gypsum -0.03 -4.69 -4.66 CaSO4:2H2O
H2(g) -30.17 -33.46 -3.29 H2
H2O(g) -0.68 -0.00 0.68 H2O
H2S(g) -99.46 -100.82 -1.36 H2S
O2(g) -12.03 -15.10 -3.07 O2
Sulfur -74.78 -70.65 4.13 S
Reaction step 38.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.70 -4.70 1.000e+00 1.985e+00 9.848e-01
Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.468e-02 1.521e-02
S 1.468e-02 1.521e-02
----------------------------Description of solution----------------------------
pH = 6.650 Charge balance
pe = 8.367 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 62 oC) = 3750
Density (g/cm3) = 0.98421
Activity of water = 1.000
Ionic strength = 3.717e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 62.00
Electrical balance (eq) = -1.377e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756704e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.623e-07 4.611e-07 -6.250 -6.336 -0.086 (0)
H+ 2.608e-07 2.236e-07 -6.584 -6.650 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34
Ca 1.468e-02
Ca+2 9.291e-03 4.514e-03 -2.032 -2.345 -0.314 -17.96
CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 (0)
CaHSO4+ 1.572e-08 1.300e-08 -7.803 -7.886 -0.083 (0)
CaOH+ 4.049e-09 3.349e-09 -8.393 -8.475 -0.083 (0)
H(0) 9.343e-34
H2 4.672e-34 4.712e-34 -33.331 -33.327 0.004 (0)
O(0) 1.560e-15
O2 7.801e-16 7.868e-16 -15.108 -15.104 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -100.271 -100.357 -0.086 (0)
H2S 0.000e+00 0.000e+00 -100.401 -100.397 0.004 (0)
S-2 0.000e+00 0.000e+00 -105.326 -105.646 -0.320 (0)
S(6) 1.468e-02
SO4-2 9.291e-03 4.435e-03 -2.032 -2.353 -0.321 12.23
CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 (0)
HSO4- 2.897e-07 2.396e-07 -6.538 -6.621 -0.083 (0)
CaHSO4+ 1.572e-08 1.300e-08 -7.803 -7.886 -0.083 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(335 K, 1 atm)
Anhydrite 0.00 -4.70 -4.70 CaSO4
Gypsum -0.04 -4.70 -4.66 CaSO4:2H2O
H2(g) -30.03 -33.33 -3.29 H2
H2O(g) -0.66 -0.00 0.66 H2O
H2S(g) -99.03 -100.40 -1.37 H2S
O2(g) -12.03 -15.10 -3.07 O2
Sulfur -74.48 -70.36 4.11 S
Reaction step 39.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.851e-01
Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.438e-02 1.490e-02
S 1.438e-02 1.490e-02
----------------------------Description of solution----------------------------
pH = 6.641 Charge balance
pe = 8.310 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 63 oC) = 3740
Density (g/cm3) = 0.98364
Activity of water = 1.000
Ionic strength = 3.646e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 63.00
Electrical balance (eq) = -1.339e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756580e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.784e-07 4.748e-07 -6.238 -6.324 -0.086 (0)
H+ 2.666e-07 2.287e-07 -6.574 -6.641 -0.067 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35
Ca 1.438e-02
Ca+2 9.116e-03 4.444e-03 -2.040 -2.352 -0.312 -18.01
CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 (0)
CaHSO4+ 1.600e-08 1.325e-08 -7.796 -7.878 -0.082 (0)
CaOH+ 3.894e-09 3.223e-09 -8.410 -8.492 -0.082 (0)
H(0) 1.257e-33
H2 6.287e-34 6.340e-34 -33.202 -33.198 0.004 (0)
O(0) 1.549e-15
O2 7.746e-16 7.811e-16 -15.111 -15.107 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.856 -99.942 -0.086 (0)
H2S 0.000e+00 0.000e+00 -99.981 -99.977 0.004 (0)
S-2 0.000e+00 0.000e+00 -104.898 -105.216 -0.318 (0)
S(6) 1.438e-02
SO4-2 9.115e-03 4.368e-03 -2.040 -2.360 -0.319 12.04
CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 (0)
HSO4- 2.995e-07 2.479e-07 -6.524 -6.606 -0.082 (0)
CaHSO4+ 1.600e-08 1.325e-08 -7.796 -7.878 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.00 -4.71 -4.71 CaSO4
Gypsum -0.05 -4.71 -4.67 CaSO4:2H2O
H2(g) -29.90 -33.20 -3.30 H2
H2O(g) -0.64 -0.00 0.64 H2O
H2S(g) -98.60 -99.98 -1.38 H2S
O2(g) -12.03 -15.11 -3.07 O2
Sulfur -74.17 -70.07 4.09 S
Reaction step 40.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.854e-01
Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.408e-02 1.459e-02
S 1.408e-02 1.459e-02
----------------------------Description of solution----------------------------
pH = 6.631 Charge balance
pe = 8.256 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 64 oC) = 3727
Density (g/cm3) = 0.98306
Activity of water = 1.000
Ionic strength = 3.576e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 64.00
Electrical balance (eq) = -1.302e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756456e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.948e-07 4.888e-07 -6.226 -6.311 -0.085 (0)
H+ 2.725e-07 2.339e-07 -6.565 -6.631 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36
Ca 1.408e-02
Ca+2 8.941e-03 4.374e-03 -2.049 -2.359 -0.310 -18.06
CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 (0)
CaHSO4+ 1.628e-08 1.349e-08 -7.788 -7.870 -0.082 (0)
CaOH+ 3.744e-09 3.102e-09 -8.427 -8.508 -0.082 (0)
H(0) 1.676e-33
H2 8.380e-34 8.450e-34 -33.077 -33.073 0.004 (0)
O(0) 1.562e-15
O2 7.811e-16 7.876e-16 -15.107 -15.104 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.457 -99.542 -0.085 (0)
H2S 0.000e+00 0.000e+00 -99.576 -99.573 0.004 (0)
S-2 0.000e+00 0.000e+00 -104.487 -104.803 -0.316 (0)
S(6) 1.408e-02
SO4-2 8.941e-03 4.301e-03 -2.049 -2.366 -0.318 11.84
CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 (0)
HSO4- 3.096e-07 2.565e-07 -6.509 -6.591 -0.082 (0)
CaHSO4+ 1.628e-08 1.349e-08 -7.788 -7.870 -0.082 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(337 K, 1 atm)
Anhydrite -0.00 -4.73 -4.73 CaSO4
Gypsum -0.06 -4.73 -4.67 CaSO4:2H2O
H2(g) -29.77 -33.07 -3.30 H2
H2O(g) -0.62 -0.00 0.62 H2O
H2S(g) -98.19 -99.57 -1.38 H2S
O2(g) -12.03 -15.10 -3.08 O2
Sulfur -73.88 -69.80 4.08 S
Reaction step 41.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.74 -4.74 1.000e+00 1.986e+00 9.857e-01
Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.378e-02 1.428e-02
S 1.378e-02 1.428e-02
----------------------------Description of solution----------------------------
pH = 6.621 Charge balance
pe = 8.202 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 65 oC) = 3714
Density (g/cm3) = 0.98249
Activity of water = 1.000
Ionic strength = 3.507e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 65.00
Electrical balance (eq) = -1.266e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756333e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.114e-07 5.030e-07 -6.214 -6.298 -0.085 (0)
H+ 2.785e-07 2.392e-07 -6.555 -6.621 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.37
Ca 1.378e-02
Ca+2 8.767e-03 4.305e-03 -2.057 -2.366 -0.309 -18.12
CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 (0)
CaHSO4+ 1.656e-08 1.373e-08 -7.781 -7.862 -0.081 (0)
CaOH+ 3.600e-09 2.986e-09 -8.444 -8.525 -0.081 (0)
H(0) 2.234e-33
H2 1.117e-33 1.126e-33 -32.952 -32.949 0.004 (0)
O(0) 1.571e-15
O2 7.855e-16 7.919e-16 -15.105 -15.101 0.004 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -99.058 -99.142 -0.085 (0)
H2S 0.000e+00 0.000e+00 -99.172 -99.169 0.004 (0)
S-2 0.000e+00 0.000e+00 -104.075 -104.390 -0.315 (0)
S(6) 1.378e-02
SO4-2 8.767e-03 4.234e-03 -2.057 -2.373 -0.316 11.63
CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 (0)
HSO4- 3.199e-07 2.653e-07 -6.495 -6.576 -0.081 (0)
CaHSO4+ 1.656e-08 1.373e-08 -7.781 -7.862 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(338 K, 1 atm)
Anhydrite -0.00 -4.74 -4.74 CaSO4
Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O
H2(g) -29.65 -32.95 -3.30 H2
H2O(g) -0.60 -0.00 0.60 H2O
H2S(g) -97.78 -99.17 -1.39 H2S
O2(g) -12.02 -15.10 -3.08 O2
Sulfur -73.58 -69.52 4.06 S
Reaction step 42.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.986e+00 9.860e-01
Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.349e-02 1.397e-02
S 1.349e-02 1.397e-02
----------------------------Description of solution----------------------------
pH = 6.612 Charge balance
pe = 8.147 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 66 oC) = 3699
Density (g/cm3) = 0.98190
Activity of water = 1.000
Ionic strength = 3.438e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 66.00
Electrical balance (eq) = -1.231e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756211e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.283e-07 5.176e-07 -6.202 -6.286 -0.084 (0)
H+ 2.845e-07 2.445e-07 -6.546 -6.612 -0.066 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.38
Ca 1.349e-02
Ca+2 8.594e-03 4.236e-03 -2.066 -2.373 -0.307 -18.18
CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 (0)
CaHSO4+ 1.683e-08 1.397e-08 -7.774 -7.855 -0.081 (0)
CaOH+ 3.462e-09 2.874e-09 -8.461 -8.541 -0.081 (0)
H(0) 2.979e-33
H2 1.490e-33 1.501e-33 -32.827 -32.823 0.003 (0)
O(0) 1.572e-15
O2 7.859e-16 7.921e-16 -15.105 -15.101 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.657 -98.741 -0.084 (0)
H2S 0.000e+00 0.000e+00 -98.766 -98.762 0.003 (0)
S-2 0.000e+00 0.000e+00 -103.662 -103.975 -0.313 (0)
S(6) 1.349e-02
SO4-2 8.594e-03 4.167e-03 -2.066 -2.380 -0.314 11.42
CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 (0)
HSO4- 3.304e-07 2.743e-07 -6.481 -6.562 -0.081 (0)
CaHSO4+ 1.683e-08 1.397e-08 -7.774 -7.855 -0.081 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(339 K, 1 atm)
Anhydrite 0.00 -4.75 -4.75 CaSO4
Gypsum -0.08 -4.75 -4.68 CaSO4:2H2O
H2(g) -29.52 -32.82 -3.31 H2
H2O(g) -0.58 -0.00 0.58 H2O
H2S(g) -97.36 -98.76 -1.40 H2S
O2(g) -12.02 -15.10 -3.08 O2
Sulfur -73.28 -69.24 4.04 S
Reaction step 43.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.986e+00 9.863e-01
Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.319e-02 1.367e-02
S 1.319e-02 1.367e-02
----------------------------Description of solution----------------------------
pH = 6.602 Charge balance
pe = 8.092 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 67 oC) = 3683
Density (g/cm3) = 0.98131
Activity of water = 1.000
Ionic strength = 3.369e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 67.00
Electrical balance (eq) = -1.196e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.756089e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.456e-07 5.324e-07 -6.190 -6.274 -0.084 (0)
H+ 2.905e-07 2.499e-07 -6.537 -6.602 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.39
Ca 1.319e-02
Ca+2 8.423e-03 4.167e-03 -2.075 -2.380 -0.306 -18.24
CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 (0)
CaHSO4+ 1.709e-08 1.420e-08 -7.767 -7.848 -0.080 (0)
CaOH+ 3.329e-09 2.766e-09 -8.478 -8.558 -0.080 (0)
H(0) 3.977e-33
H2 1.988e-33 2.004e-33 -32.701 -32.698 0.003 (0)
O(0) 1.565e-15
O2 7.823e-16 7.883e-16 -15.107 -15.103 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -98.254 -98.337 -0.084 (0)
H2S 0.000e+00 0.000e+00 -98.357 -98.354 0.003 (0)
S-2 0.000e+00 0.000e+00 -103.247 -103.558 -0.311 (0)
S(6) 1.319e-02
SO4-2 8.422e-03 4.101e-03 -2.075 -2.387 -0.313 11.20
CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 (0)
HSO4- 3.412e-07 2.835e-07 -6.467 -6.547 -0.080 (0)
CaHSO4+ 1.709e-08 1.420e-08 -7.767 -7.848 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(340 K, 1 atm)
Anhydrite 0.00 -4.77 -4.77 CaSO4
Gypsum -0.09 -4.77 -4.68 CaSO4:2H2O
H2(g) -29.39 -32.70 -3.31 H2
H2O(g) -0.56 -0.00 0.56 H2O
H2S(g) -96.94 -98.35 -1.41 H2S
O2(g) -12.02 -15.10 -3.08 O2
Sulfur -72.99 -68.97 4.02 S
Reaction step 44.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.78 -4.78 1.000e+00 1.987e+00 9.866e-01
Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.290e-02 1.337e-02
S 1.290e-02 1.337e-02
----------------------------Description of solution----------------------------
pH = 6.593 Charge balance
pe = 8.038 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 68 oC) = 3665
Density (g/cm3) = 0.98072
Activity of water = 1.000
Ionic strength = 3.301e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 68.00
Electrical balance (eq) = -1.160e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755969e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.631e-07 5.475e-07 -6.178 -6.262 -0.083 (0)
H+ 2.966e-07 2.553e-07 -6.528 -6.593 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.40
Ca 1.290e-02
Ca+2 8.252e-03 4.098e-03 -2.083 -2.387 -0.304 -18.30
CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 (0)
CaHSO4+ 1.735e-08 1.443e-08 -7.761 -7.841 -0.080 (0)
CaOH+ 3.201e-09 2.663e-09 -8.495 -8.575 -0.080 (0)
H(0) 5.295e-33
H2 2.648e-33 2.668e-33 -32.577 -32.574 0.003 (0)
O(0) 1.560e-15
O2 7.800e-16 7.859e-16 -15.108 -15.105 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.855 -97.938 -0.083 (0)
H2S 0.000e+00 0.000e+00 -97.953 -97.950 0.003 (0)
S-2 0.000e+00 0.000e+00 -102.836 -103.145 -0.309 (0)
S(6) 1.290e-02
SO4-2 8.252e-03 4.034e-03 -2.083 -2.394 -0.311 10.97
CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 (0)
HSO4- 3.522e-07 2.929e-07 -6.453 -6.533 -0.080 (0)
CaHSO4+ 1.735e-08 1.443e-08 -7.761 -7.841 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(341 K, 1 atm)
Anhydrite -0.00 -4.78 -4.78 CaSO4
Gypsum -0.10 -4.78 -4.69 CaSO4:2H2O
H2(g) -29.26 -32.57 -3.31 H2
H2O(g) -0.54 -0.00 0.54 H2O
H2S(g) -96.53 -97.95 -1.42 H2S
O2(g) -12.02 -15.10 -3.08 O2
Sulfur -72.69 -68.69 4.00 S
Reaction step 45.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.80 -4.80 1.000e+00 1.987e+00 9.869e-01
Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.261e-02 1.307e-02
S 1.261e-02 1.307e-02
----------------------------Description of solution----------------------------
pH = 6.584 Charge balance
pe = 7.984 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 69 oC) = 3646
Density (g/cm3) = 0.98012
Activity of water = 1.000
Ionic strength = 3.233e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 69.00
Electrical balance (eq) = -1.127e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755849e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.808e-07 5.628e-07 -6.167 -6.250 -0.083 (0)
H+ 3.028e-07 2.608e-07 -6.519 -6.584 -0.065 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.41
Ca 1.261e-02
Ca+2 8.083e-03 4.029e-03 -2.092 -2.395 -0.302 -18.37
CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 (0)
CaHSO4+ 1.760e-08 1.466e-08 -7.754 -7.834 -0.080 (0)
CaOH+ 3.078e-09 2.563e-09 -8.512 -8.591 -0.080 (0)
H(0) 7.014e-33
H2 3.507e-33 3.533e-33 -32.455 -32.452 0.003 (0)
O(0) 1.566e-15
O2 7.832e-16 7.891e-16 -15.106 -15.103 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.465 -97.547 -0.083 (0)
H2S 0.000e+00 0.000e+00 -97.557 -97.554 0.003 (0)
S-2 0.000e+00 0.000e+00 -102.433 -102.741 -0.308 (0)
S(6) 1.261e-02
SO4-2 8.083e-03 3.968e-03 -2.092 -2.401 -0.309 10.73
CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 (0)
HSO4- 3.634e-07 3.026e-07 -6.440 -6.519 -0.080 (0)
CaHSO4+ 1.760e-08 1.466e-08 -7.754 -7.834 -0.080 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(342 K, 1 atm)
Anhydrite -0.00 -4.80 -4.80 CaSO4
Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O
H2(g) -29.14 -32.45 -3.32 H2
H2O(g) -0.52 -0.00 0.52 H2O
H2S(g) -96.13 -97.55 -1.43 H2S
O2(g) -12.02 -15.10 -3.09 O2
Sulfur -72.40 -68.42 3.99 S
Reaction step 46.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.987e+00 9.872e-01
Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.233e-02 1.277e-02
S 1.233e-02 1.277e-02
----------------------------Description of solution----------------------------
pH = 6.574 Charge balance
pe = 7.930 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 70 oC) = 3626
Density (g/cm3) = 0.97951
Activity of water = 1.000
Ionic strength = 3.166e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 70.00
Electrical balance (eq) = -1.099e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755730e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.989e-07 5.785e-07 -6.156 -6.238 -0.082 (0)
H+ 3.091e-07 2.664e-07 -6.510 -6.574 -0.065 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42
Ca 1.233e-02
Ca+2 7.916e-03 3.961e-03 -2.101 -2.402 -0.301 -18.44
CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 (0)
CaHSO4+ 1.785e-08 1.488e-08 -7.748 -7.827 -0.079 (0)
CaOH+ 2.959e-09 2.467e-09 -8.529 -8.608 -0.079 (0)
H(0) 9.314e-33
H2 4.657e-33 4.691e-33 -32.332 -32.329 0.003 (0)
O(0) 1.560e-15
O2 7.801e-16 7.858e-16 -15.108 -15.105 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -97.070 -97.152 -0.082 (0)
H2S 0.000e+00 0.000e+00 -97.157 -97.153 0.003 (0)
S-2 0.000e+00 0.000e+00 -102.027 -102.332 -0.306 (0)
S(6) 1.233e-02
SO4-2 7.916e-03 3.902e-03 -2.102 -2.409 -0.307 10.48
CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 (0)
HSO4- 3.748e-07 3.125e-07 -6.426 -6.505 -0.079 (0)
CaHSO4+ 1.785e-08 1.488e-08 -7.748 -7.827 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(343 K, 1 atm)
Anhydrite 0.00 -4.81 -4.81 CaSO4
Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O
H2(g) -29.01 -32.33 -3.32 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -95.72 -97.15 -1.44 H2S
O2(g) -12.02 -15.10 -3.09 O2
Sulfur -72.11 -68.14 3.97 S
Reaction step 47.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.875e-01
Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.204e-02 1.248e-02
S 1.204e-02 1.248e-02
----------------------------Description of solution----------------------------
pH = 6.565 Charge balance
pe = 7.878 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 71 oC) = 3605
Density (g/cm3) = 0.97890
Activity of water = 1.000
Ionic strength = 3.100e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 71.00
Electrical balance (eq) = -1.088e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755613e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.173e-07 5.944e-07 -6.144 -6.226 -0.082 (0)
H+ 3.154e-07 2.720e-07 -6.501 -6.565 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44
Ca 1.204e-02
Ca+2 7.750e-03 3.893e-03 -2.111 -2.410 -0.299 -18.51
CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 (0)
CaHSO4+ 1.809e-08 1.510e-08 -7.742 -7.821 -0.079 (0)
CaOH+ 2.846e-09 2.375e-09 -8.546 -8.624 -0.079 (0)
H(0) 1.224e-32
H2 6.122e-33 6.166e-33 -32.213 -32.210 0.003 (0)
O(0) 1.580e-15
O2 7.900e-16 7.956e-16 -15.102 -15.099 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.692 -96.774 -0.082 (0)
H2S 0.000e+00 0.000e+00 -96.773 -96.770 0.003 (0)
S-2 0.000e+00 0.000e+00 -101.637 -101.941 -0.304 (0)
S(6) 1.204e-02
SO4-2 7.750e-03 3.837e-03 -2.111 -2.416 -0.305 10.23
CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 (0)
HSO4- 3.865e-07 3.225e-07 -6.413 -6.491 -0.079 (0)
CaHSO4+ 1.809e-08 1.510e-08 -7.742 -7.821 -0.079 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(344 K, 1 atm)
Anhydrite -0.00 -4.83 -4.83 CaSO4
Gypsum -0.13 -4.83 -4.70 CaSO4:2H2O
H2(g) -28.89 -32.21 -3.32 H2
H2O(g) -0.48 -0.00 0.48 H2O
H2S(g) -95.32 -96.77 -1.44 H2S
O2(g) -12.01 -15.10 -3.09 O2
Sulfur -71.83 -67.88 3.95 S
Reaction step 48.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.84 -4.84 1.000e+00 1.988e+00 9.878e-01
Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.176e-02 1.219e-02
S 1.176e-02 1.219e-02
----------------------------Description of solution----------------------------
pH = 6.556 Charge balance
pe = 7.829 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 72 oC) = 3583
Density (g/cm3) = 0.97829
Activity of water = 1.000
Ionic strength = 3.034e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 72.00
Electrical balance (eq) = -1.086e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755497e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.359e-07 6.106e-07 -6.133 -6.214 -0.081 (0)
H+ 3.218e-07 2.777e-07 -6.492 -6.556 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45
Ca 1.176e-02
Ca+2 7.586e-03 3.826e-03 -2.120 -2.417 -0.297 -18.58
CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 (0)
CaHSO4+ 1.833e-08 1.531e-08 -7.737 -7.815 -0.078 (0)
CaOH+ 2.736e-09 2.286e-09 -8.563 -8.641 -0.078 (0)
H(0) 1.588e-32
H2 7.938e-33 7.994e-33 -32.100 -32.097 0.003 (0)
O(0) 1.640e-15
O2 8.198e-16 8.256e-16 -15.086 -15.083 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.338 -96.419 -0.081 (0)
H2S 0.000e+00 0.000e+00 -96.413 -96.410 0.003 (0)
S-2 0.000e+00 0.000e+00 -101.270 -101.573 -0.302 (0)
S(6) 1.176e-02
SO4-2 7.585e-03 3.772e-03 -2.120 -2.423 -0.303 9.97
CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 (0)
HSO4- 3.984e-07 3.328e-07 -6.400 -6.478 -0.078 (0)
CaHSO4+ 1.833e-08 1.531e-08 -7.737 -7.815 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(345 K, 1 atm)
Anhydrite -0.00 -4.84 -4.84 CaSO4
Gypsum -0.14 -4.84 -4.70 CaSO4:2H2O
H2(g) -28.77 -32.10 -3.33 H2
H2O(g) -0.46 -0.00 0.46 H2O
H2S(g) -94.96 -96.41 -1.45 H2S
O2(g) -11.99 -15.08 -3.09 O2
Sulfur -71.57 -67.64 3.93 S
Reaction step 49.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.86 -4.86 1.000e+00 1.988e+00 9.881e-01
Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.149e-02 1.190e-02
S 1.149e-02 1.190e-02
----------------------------Description of solution----------------------------
pH = 6.547 Charge balance
pe = 7.786 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 73 oC) = 3559
Density (g/cm3) = 0.97767
Activity of water = 1.000
Ionic strength = 2.969e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 73.00
Electrical balance (eq) = -1.084e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755382e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.548e-07 6.271e-07 -6.122 -6.203 -0.081 (0)
H+ 3.282e-07 2.835e-07 -6.484 -6.547 -0.064 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46
Ca 1.149e-02
Ca+2 7.423e-03 3.759e-03 -2.129 -2.425 -0.295 -18.66
CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 (0)
CaHSO4+ 1.856e-08 1.552e-08 -7.731 -7.809 -0.078 (0)
CaOH+ 2.631e-09 2.200e-09 -8.580 -8.658 -0.078 (0)
H(0) 2.010e-32
H2 1.005e-32 1.012e-32 -31.998 -31.995 0.003 (0)
O(0) 1.780e-15
O2 8.900e-16 8.961e-16 -15.051 -15.048 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -96.025 -96.105 -0.081 (0)
H2S 0.000e+00 0.000e+00 -96.094 -96.091 0.003 (0)
S-2 0.000e+00 0.000e+00 -100.946 -101.246 -0.300 (0)
S(6) 1.149e-02
SO4-2 7.423e-03 3.707e-03 -2.129 -2.431 -0.302 9.70
CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 (0)
HSO4- 4.106e-07 3.434e-07 -6.387 -6.464 -0.078 (0)
CaHSO4+ 1.856e-08 1.552e-08 -7.731 -7.809 -0.078 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(346 K, 1 atm)
Anhydrite 0.00 -4.86 -4.86 CaSO4
Gypsum -0.15 -4.86 -4.71 CaSO4:2H2O
H2(g) -28.67 -31.99 -3.33 H2
H2O(g) -0.44 -0.00 0.44 H2O
H2S(g) -94.63 -96.09 -1.46 H2S
O2(g) -11.95 -15.05 -3.09 O2
Sulfur -71.34 -67.42 3.92 S
Reaction step 50.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.988e+00 9.884e-01
Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.121e-02 1.162e-02
S 1.121e-02 1.162e-02
----------------------------Description of solution----------------------------
pH = 6.539 Charge balance
pe = 7.757 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 74 oC) = 3535
Density (g/cm3) = 0.97704
Activity of water = 1.000
Ionic strength = 2.905e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 74.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.150124e+02
Total O = 5.755268e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.741e-07 6.439e-07 -6.111 -6.191 -0.080 (0)
H+ 3.347e-07 2.893e-07 -6.475 -6.539 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47
Ca 1.121e-02
Ca+2 7.263e-03 3.693e-03 -2.139 -2.433 -0.294 -18.74
CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 (0)
CaHSO4+ 1.878e-08 1.572e-08 -7.726 -7.803 -0.077 (0)
CaOH+ 2.530e-09 2.118e-09 -8.597 -8.674 -0.077 (0)
H(0) 2.373e-32
H2 1.186e-32 1.194e-32 -31.926 -31.923 0.003 (0)
O(0) 2.214e-15
O2 1.107e-15 1.114e-15 -14.956 -14.953 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.833 -95.912 -0.080 (0)
H2S 0.000e+00 0.000e+00 -95.896 -95.893 0.003 (0)
S-2 0.000e+00 0.000e+00 -100.741 -101.040 -0.299 (0)
S(6) 1.121e-02
SO4-2 7.262e-03 3.642e-03 -2.139 -2.439 -0.300 9.43
CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 (0)
HSO4- 4.230e-07 3.541e-07 -6.374 -6.451 -0.077 (0)
CaHSO4+ 1.878e-08 1.572e-08 -7.726 -7.803 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(347 K, 1 atm)
Anhydrite 0.00 -4.87 -4.87 CaSO4
Gypsum -0.16 -4.87 -4.71 CaSO4:2H2O
H2(g) -28.59 -31.92 -3.33 H2
H2O(g) -0.42 -0.00 0.42 H2O
H2S(g) -94.42 -95.89 -1.47 H2S
O2(g) -11.86 -14.95 -3.10 O2
Sulfur -71.20 -67.30 3.90 S
Reaction step 51.
Using solution 1. Pure water
Using pure phase assemblage 1.
Using temperature 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.89 -4.89 1.000e+00 1.989e+00 9.887e-01
Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.094e-02 1.134e-02
S 1.094e-02 1.134e-02
----------------------------Description of solution----------------------------
pH = 6.530 Charge balance
pe = 7.688 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 75 oC) = 3509
Density (g/cm3) = 0.97641
Activity of water = 1.000
Ionic strength = 2.841e-02
Mass of water (kg) = 1.036e+00
Total alkalinity (eq/kg) = 1.044e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 75.00
Electrical balance (eq) = -1.020e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.150124e+02
Total O = 5.755156e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 7.935e-07 6.609e-07 -6.100 -6.180 -0.079 (0)
H+ 3.412e-07 2.952e-07 -6.467 -6.530 -0.063 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48
Ca 1.094e-02
Ca+2 7.104e-03 3.627e-03 -2.149 -2.440 -0.292 -18.82
CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 (0)
CaHSO4+ 1.900e-08 1.592e-08 -7.721 -7.798 -0.077 (0)
CaOH+ 2.432e-09 2.039e-09 -8.614 -8.691 -0.077 (0)
H(0) 3.364e-32
H2 1.682e-32 1.693e-32 -31.774 -31.771 0.003 (0)
O(0) 1.903e-15
O2 9.516e-16 9.578e-16 -15.022 -15.019 0.003 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -95.322 -95.401 -0.079 (0)
H2S 0.000e+00 0.000e+00 -95.379 -95.376 0.003 (0)
S-2 0.000e+00 0.000e+00 -100.219 -100.516 -0.297 (0)
S(6) 1.094e-02
SO4-2 7.103e-03 3.579e-03 -2.149 -2.446 -0.298 9.14
CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 (0)
HSO4- 4.356e-07 3.651e-07 -6.361 -6.438 -0.077 (0)
CaHSO4+ 1.900e-08 1.592e-08 -7.721 -7.798 -0.077 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(348 K, 1 atm)
Anhydrite -0.00 -4.89 -4.89 CaSO4
Gypsum -0.17 -4.89 -4.72 CaSO4:2H2O
H2(g) -28.44 -31.77 -3.34 H2
H2O(g) -0.40 -0.00 0.40 H2O
H2S(g) -93.90 -95.38 -1.48 H2S
O2(g) -11.92 -15.02 -3.10 O2
Sulfur -70.82 -66.94 3.88 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-----------
End of run.
-----------
Reference in New Issue View Git Blame Copy Permalink