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iphreeqc/ex3.out
David L Parkhurst 384ebda905 Updated to latest examples. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5853 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-12-02 23:37:33 +00:00

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Input file: ../examples/ex3
Output file: ex3.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 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
SOLUTION 1 Pure water
pH 7.0
temp 25.0
EQUILIBRIUM_PHASES
CO2(g) -2.0
Calcite 0.0
SAVE solution 1
END
-----
TITLE
-----
Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
-------------------------------------------
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) = 0.99705
Activity of water = 1.000
Ionic strength = 1.001e-007
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.082e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 0
Total H = 1.110124e+002
Total O = 5.550622e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000
H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000
H2O 5.551e+001 1.000e+000 1.744 0.000 0.000
H(0) 1.416e-025
H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000
------------------------------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.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+001 9.998e+000 -1.646e-003
CO2(g) -2.00 -3.47 -1.47 1.000e+001 9.998e+000 -1.976e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.622e-003 3.622e-003
Ca 1.646e-003 1.646e-003
----------------------------Description of solution----------------------------
pH = 7.297 Charge balance
pe = -0.985 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 306
Density (g/cm3) = 0.99726
Activity of water = 1.000
Ionic strength = 4.826e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 3.291e-003
Total CO2 (mol/kg) = 3.622e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110124e+002
Total O = 5.551511e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 2.137e-007 1.982e-007 -6.670 -6.703 -0.033
H+ 5.403e-008 5.050e-008 -7.267 -7.297 -0.029
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 2.680e-030
CH4 2.680e-030 2.683e-030 -29.572 -29.571 0.000
C(4) 3.622e-003
HCO3- 3.224e-003 2.998e-003 -2.492 -2.523 -0.032
CO2 3.401e-004 3.405e-004 -3.468 -3.468 0.000
CaHCO3+ 4.894e-005 4.551e-005 -4.310 -4.342 -0.032
CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000
CO3-2 3.721e-006 2.784e-006 -5.429 -5.555 -0.126
Ca 1.646e-003
Ca+2 1.591e-003 1.190e-003 -2.798 -2.925 -0.126
CaHCO3+ 4.894e-005 4.551e-005 -4.310 -4.342 -0.032
CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000
CaOH+ 4.212e-009 3.910e-009 -8.376 -8.408 -0.032
H(0) 3.366e-016
H2 1.683e-016 1.685e-016 -15.774 -15.773 0.000
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -60.834 -60.833 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -26.71 -29.57 -2.86 CH4
CO2(g) -2.00 -3.47 -1.47 CO2
H2(g) -12.62 -15.77 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -57.94 -60.83 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
TITLE Example 3, part B.--Definition of seawater.
SOLUTION 2 Seawater
units ppm
pH 8.22
pe 8.451
density 1.023
temp 25.0
Ca 412.3
Mg 1291.8
Na 10768.0
K 399.1
Si 4.28
Cl 19353.0
Alkalinity 141.682 as HCO3
S(6) 2712.0
END
-----
TITLE
-----
Example 3, part B.--Definition of seawater.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 2. Seawater
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 2.406e-003 2.406e-003
Ca 1.066e-002 1.066e-002
Cl 5.657e-001 5.657e-001
K 1.058e-002 1.058e-002
Mg 5.507e-002 5.507e-002
Na 4.854e-001 4.854e-001
S(6) 2.926e-002 2.926e-002
Si 7.382e-005 7.382e-005
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 52808
Density (g/cm3) = 1.02328
Activity of water = 0.981
Ionic strength = 6.748e-001
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 2.180e-003
Total CO2 (mol/kg) = 2.180e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.967e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110147e+002
Total O = 5.563008e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 2.674e-006 1.629e-006 -5.573 -5.788 -0.215
H+ 7.981e-009 6.026e-009 -8.098 -8.220 -0.122
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000
C(4) 2.180e-003
HCO3- 1.514e-003 1.023e-003 -2.820 -2.990 -0.170
MgHCO3+ 2.196e-004 1.640e-004 -3.658 -3.785 -0.127
NaHCO3 1.668e-004 1.948e-004 -3.778 -3.710 0.067
MgCO3 8.914e-005 1.041e-004 -4.050 -3.982 0.067
NaCO3- 6.719e-005 5.020e-005 -4.173 -4.299 -0.127
CaHCO3+ 4.598e-005 3.106e-005 -4.337 -4.508 -0.170
CO3-2 3.821e-005 7.960e-006 -4.418 -5.099 -0.681
CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067
CO2 1.210e-005 1.413e-005 -4.917 -4.850 0.067
Ca 1.066e-002
Ca+2 9.504e-003 2.380e-003 -2.022 -2.623 -0.601
CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067
CaHCO3+ 4.598e-005 3.106e-005 -4.337 -4.508 -0.170
CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067
CaOH+ 8.604e-008 6.429e-008 -7.065 -7.192 -0.127
CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127
Cl 5.657e-001
Cl- 5.657e-001 3.528e-001 -0.247 -0.452 -0.205
H(0) 5.515e-037
H2 2.757e-037 3.221e-037 -36.559 -36.492 0.067
K 1.058e-002
K+ 1.041e-002 6.495e-003 -1.982 -2.187 -0.205
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
KOH 3.137e-009 3.665e-009 -8.503 -8.436 0.067
Mg 5.507e-002
Mg+2 4.742e-002 1.371e-002 -1.324 -1.863 -0.539
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
MgHCO3+ 2.196e-004 1.640e-004 -3.658 -3.785 -0.127
MgCO3 8.914e-005 1.041e-004 -4.050 -3.982 0.067
MgOH+ 1.084e-005 8.100e-006 -4.965 -5.092 -0.127
Na 4.854e-001
Na+ 4.791e-001 3.387e-001 -0.320 -0.470 -0.151
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
NaHCO3 1.668e-004 1.948e-004 -3.778 -3.710 0.067
NaCO3- 6.719e-005 5.020e-005 -4.173 -4.299 -0.127
NaOH 3.117e-007 3.641e-007 -6.506 -6.439 0.067
O(0) 6.614e-020
O2 3.307e-020 3.863e-020 -19.481 -19.413 0.067
S(6) 2.926e-002
SO4-2 1.463e-002 2.664e-003 -1.835 -2.574 -0.740
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
HSO4- 2.089e-009 1.561e-009 -8.680 -8.807 -0.127
CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127
Si 7.382e-005
H4SiO4 7.110e-005 8.306e-005 -4.148 -4.081 0.067
H3SiO4- 2.720e-006 2.032e-006 -5.565 -5.692 -0.127
H2SiO4-2 7.362e-011 2.294e-011 -10.133 -10.639 -0.506
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.84 -5.20 -4.36 CaSO4
Aragonite 0.61 -7.72 -8.34 CaCO3
Calcite 0.76 -7.72 -8.48 CaCO3
Chalcedony -0.51 -4.06 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
H2(g) -33.34 -36.49 -3.15 H2
H2O(g) -1.52 -0.01 1.51 H2O
Halite -2.50 -0.92 1.58 NaCl
O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.08 -4.06 -3.98 SiO2
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.06 -2.71 SiO2
Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
TITLE Example 3, part C.--Mix 70% ground water, 30% seawater.
MIX 1
1 0.7
2 0.3
SAVE solution 3
END
-----
TITLE
-----
Example 3, part C.--Mix 70% ground water, 30% seawater.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using mix 1.
Mixture 1.
7.000e-001 Solution 1 Solution after simulation 1.
3.000e-001 Solution 2 Seawater
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.189e-003 3.189e-003
Ca 4.350e-003 4.350e-003
Cl 1.697e-001 1.697e-001
K 3.173e-003 3.173e-003
Mg 1.652e-002 1.652e-002
Na 1.456e-001 1.456e-001
S 8.777e-003 8.777e-003
Si 2.215e-005 2.215e-005
----------------------------Description of solution----------------------------
pH = 7.351 Charge balance
pe = -1.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18679
Density (g/cm3) = 1.00526
Activity of water = 0.994
Ionic strength = 2.087e-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 3.026e-003
Total CO2 (mol/kg) = 3.189e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 14
Total H = 1.110131e+002
Total O = 5.554960e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 3.170e-007 2.231e-007 -6.499 -6.651 -0.153
H+ 5.603e-008 4.460e-008 -7.252 -7.351 -0.099
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000
C(-4) 3.069e-023
CH4 3.069e-023 3.220e-023 -22.513 -22.492 0.021
C(4) 3.189e-003
HCO3- 2.662e-003 1.980e-003 -2.575 -2.703 -0.129
CO2 1.904e-004 1.998e-004 -3.720 -3.699 0.021
MgHCO3+ 1.545e-004 1.151e-004 -3.811 -3.939 -0.128
NaHCO3 1.137e-004 1.192e-004 -3.944 -3.924 0.021
CaHCO3+ 4.245e-005 3.158e-005 -4.372 -4.501 -0.129
MgCO3 9.408e-006 9.871e-006 -5.027 -5.006 0.021
CO3-2 6.803e-006 2.082e-006 -5.167 -5.682 -0.514
NaCO3- 5.572e-006 4.151e-006 -5.254 -5.382 -0.128
CaCO3 4.166e-006 4.371e-006 -5.380 -5.359 0.021
Ca 4.350e-003
Ca+2 3.928e-003 1.250e-003 -2.406 -2.903 -0.497
CaSO4 3.753e-004 3.938e-004 -3.426 -3.405 0.021
CaHCO3+ 4.245e-005 3.158e-005 -4.372 -4.501 -0.129
CaCO3 4.166e-006 4.371e-006 -5.380 -5.359 0.021
CaOH+ 6.204e-009 4.622e-009 -8.207 -8.335 -0.128
CaHSO4+ 1.381e-010 1.029e-010 -9.860 -9.988 -0.128
Cl 1.697e-001
Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149
H(0) 2.153e-014
H2 1.077e-014 1.130e-014 -13.968 -13.947 0.021
K 3.173e-003
K+ 3.140e-003 2.226e-003 -2.503 -2.652 -0.149
KSO4- 3.316e-005 2.470e-005 -4.479 -4.607 -0.128
KOH 1.639e-010 1.720e-010 -9.785 -9.764 0.021
Mg 1.652e-002
Mg+2 1.460e-002 4.968e-003 -1.836 -2.304 -0.468
MgSO4 1.753e-003 1.839e-003 -2.756 -2.735 0.021
MgHCO3+ 1.545e-004 1.151e-004 -3.811 -3.939 -0.128
MgCO3 9.408e-006 9.871e-006 -5.027 -5.006 0.021
MgOH+ 5.396e-007 4.020e-007 -6.268 -6.396 -0.128
Na 1.456e-001
Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130
NaSO4- 1.138e-003 8.476e-004 -2.944 -3.072 -0.128
NaHCO3 1.137e-004 1.192e-004 -3.944 -3.924 0.021
NaCO3- 5.572e-006 4.151e-006 -5.254 -5.382 -0.128
NaOH 1.503e-008 1.577e-008 -7.823 -7.802 0.021
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -64.512 -64.491 0.021
S(-2) 3.746e-020
HS- 2.969e-020 2.090e-020 -19.527 -19.680 -0.153
H2S 7.767e-021 8.149e-021 -20.110 -20.089 0.021
S-2 1.925e-025 5.658e-026 -24.716 -25.247 -0.532
S(6) 8.777e-003
SO4-2 5.478e-003 1.579e-003 -2.261 -2.802 -0.540
MgSO4 1.753e-003 1.839e-003 -2.756 -2.735 0.021
NaSO4- 1.138e-003 8.476e-004 -2.944 -3.072 -0.128
CaSO4 3.753e-004 3.938e-004 -3.426 -3.405 0.021
KSO4- 3.316e-005 2.470e-005 -4.479 -4.607 -0.128
HSO4- 9.193e-009 6.849e-009 -8.037 -8.164 -0.128
CaHSO4+ 1.381e-010 1.029e-010 -9.860 -9.988 -0.128
Si 2.215e-005
H4SiO4 2.204e-005 2.313e-005 -4.657 -4.636 0.021
H3SiO4- 1.026e-007 7.646e-008 -6.989 -7.117 -0.128
H2SiO4-2 3.784e-013 1.166e-013 -12.422 -12.933 -0.511
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.25 -8.58 -8.34 CaCO3
Calcite -0.10 -8.58 -8.48 CaCO3
CH4(g) -19.63 -22.49 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.70 -1.47 CO2
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -10.80 -13.95 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -19.09 -20.09 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -61.60 -64.49 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -14.17 -9.29 4.88 S
Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
EQUILIBRIUM_PHASES 1
Calcite 0.0
Dolomite 0.0
USE solution 3
END
-----
TITLE
-----
Example 3, part D.--Equilibrate mixture with calcite and dolomite.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 3. Solution after simulation 3.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.571e-002
Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.935e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.029e-003 3.029e-003
Ca 1.213e-002 1.212e-002
Cl 1.697e-001 1.697e-001
K 3.173e-003 3.173e-003
Mg 8.585e-003 8.585e-003
Na 1.456e-001 1.456e-001
S 8.777e-003 8.777e-003
Si 2.215e-005 2.215e-005
----------------------------Description of solution----------------------------
pH = 7.056 Charge balance
pe = -1.546 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18723
Density (g/cm3) = 1.00534
Activity of water = 0.994
Ionic strength = 2.087e-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.704e-003
Total CO2 (mol/kg) = 3.029e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 5
Total H = 1.110131e+002
Total O = 5.554912e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.609e-007 1.132e-007 -6.793 -6.946 -0.153
H+ 1.104e-007 8.788e-008 -6.957 -7.056 -0.099
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000
C(-4) 6.919e-024
CH4 6.919e-024 7.260e-024 -23.160 -23.139 0.021
C(4) 3.029e-003
HCO3- 2.397e-003 1.783e-003 -2.620 -2.749 -0.129
CO2 3.377e-004 3.543e-004 -3.471 -3.451 0.021
CaHCO3+ 1.065e-004 7.920e-005 -3.973 -4.101 -0.129
NaHCO3 1.023e-004 1.073e-004 -3.990 -3.969 0.021
MgHCO3+ 7.221e-005 5.380e-005 -4.141 -4.269 -0.128
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021
CO3-2 3.109e-006 9.513e-007 -5.507 -6.022 -0.514
NaCO3- 2.546e-006 1.897e-006 -5.594 -5.722 -0.128
MgCO3 2.232e-006 2.341e-006 -5.651 -5.631 0.021
Ca 1.213e-002
Ca+2 1.095e-002 3.482e-003 -1.961 -2.458 -0.497
CaSO4 1.067e-003 1.119e-003 -2.972 -2.951 0.021
CaHCO3+ 1.065e-004 7.920e-005 -3.973 -4.101 -0.129
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021
CaOH+ 8.774e-009 6.537e-009 -8.057 -8.185 -0.128
CaHSO4+ 7.734e-010 5.762e-010 -9.112 -9.239 -0.128
Cl 1.697e-001
Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149
H(0) 1.286e-014
H2 6.429e-015 6.746e-015 -14.192 -14.171 0.021
K 3.173e-003
K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.149
KSO4- 3.381e-005 2.519e-005 -4.471 -4.599 -0.128
KOH 8.319e-011 8.729e-011 -10.080 -10.059 0.021
Mg 8.585e-003
Mg+2 7.582e-003 2.579e-003 -2.120 -2.588 -0.468
MgSO4 9.283e-004 9.740e-004 -3.032 -3.011 0.021
MgHCO3+ 7.221e-005 5.380e-005 -4.141 -4.269 -0.128
MgCO3 2.232e-006 2.341e-006 -5.651 -5.631 0.021
MgOH+ 1.422e-007 1.059e-007 -6.847 -6.975 -0.128
Na 1.456e-001
Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130
NaSO4- 1.160e-003 8.644e-004 -2.935 -3.063 -0.128
NaHCO3 1.023e-004 1.073e-004 -3.990 -3.969 0.021
NaCO3- 2.546e-006 1.897e-006 -5.594 -5.722 -0.128
NaOH 7.627e-009 8.002e-009 -8.118 -8.097 0.021
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -64.064 -64.043 0.021
S(-2) 1.149e-020
HS- 7.584e-021 5.337e-021 -20.120 -20.273 -0.153
H2S 3.909e-021 4.101e-021 -20.408 -20.387 0.021
S-2 2.496e-026 7.336e-027 -25.603 -26.135 -0.532
S(6) 8.777e-003
SO4-2 5.588e-003 1.611e-003 -2.253 -2.793 -0.540
NaSO4- 1.160e-003 8.644e-004 -2.935 -3.063 -0.128
CaSO4 1.067e-003 1.119e-003 -2.972 -2.951 0.021
MgSO4 9.283e-004 9.740e-004 -3.032 -3.011 0.021
KSO4- 3.381e-005 2.519e-005 -4.471 -4.599 -0.128
HSO4- 1.847e-008 1.376e-008 -7.733 -7.861 -0.128
CaHSO4+ 7.734e-010 5.762e-010 -9.112 -9.239 -0.128
Si 2.215e-005
H4SiO4 2.210e-005 2.318e-005 -4.656 -4.635 0.021
H3SiO4- 5.221e-008 3.890e-008 -7.282 -7.410 -0.128
H2SiO4-2 9.772e-014 3.011e-014 -13.010 -13.521 -0.511
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.89 -5.25 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -20.28 -23.14 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -11.02 -14.17 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -19.39 -20.39 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -61.15 -64.04 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -14.25 -9.37 4.88 S
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
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Reading input data for simulation 5.
------------------------------------
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
EQUILIBRIUM_PHASES 2
Calcite 0.0
USE solution 3
END
-----
TITLE
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Example 3, part E.--Equilibrate mixture with calcite only.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 3. Solution after simulation 3.
Using pure phase assemblage 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -3.992e-005
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.229e-003 3.229e-003
Ca 4.390e-003 4.390e-003
Cl 1.697e-001 1.697e-001
K 3.173e-003 3.173e-003
Mg 1.652e-002 1.652e-002
Na 1.456e-001 1.456e-001
S 8.777e-003 8.777e-003
Si 2.215e-005 2.215e-005
----------------------------Description of solution----------------------------
pH = 7.442 Charge balance
pe = -1.931 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18683
Density (g/cm3) = 1.00527
Activity of water = 0.994
Ionic strength = 2.088e-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 3.106e-003
Total CO2 (mol/kg) = 3.229e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 3
Total H = 1.110131e+002
Total O = 5.554972e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 3.915e-007 2.755e-007 -6.407 -6.560 -0.153
H+ 4.537e-008 3.612e-008 -7.343 -7.442 -0.099
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000
C(-4) 3.195e-024
CH4 3.195e-024 3.353e-024 -23.495 -23.475 0.021
C(4) 3.229e-003
HCO3- 2.721e-003 2.024e-003 -2.565 -2.694 -0.129
MgHCO3+ 1.579e-004 1.176e-004 -3.802 -3.930 -0.128
CO2 1.576e-004 1.653e-004 -3.803 -3.782 0.021
NaHCO3 1.161e-004 1.219e-004 -3.935 -3.914 0.021
CaHCO3+ 4.376e-005 3.255e-005 -4.359 -4.487 -0.129
MgCO3 1.187e-005 1.245e-005 -4.926 -4.905 0.021
CO3-2 8.587e-006 2.628e-006 -5.066 -5.580 -0.514
NaCO3- 7.033e-006 5.240e-006 -5.153 -5.281 -0.128
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021
Ca 4.390e-003
Ca+2 3.963e-003 1.261e-003 -2.402 -2.899 -0.497
CaSO4 3.784e-004 3.971e-004 -3.422 -3.401 0.021
CaHCO3+ 4.376e-005 3.255e-005 -4.359 -4.487 -0.129
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021
CaOH+ 7.728e-009 5.758e-009 -8.112 -8.240 -0.128
CaHSO4+ 1.128e-010 8.402e-011 -9.948 -10.076 -0.128
Cl 1.697e-001
Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149
H(0) 1.282e-014
H2 6.412e-015 6.728e-015 -14.193 -14.172 0.021
K 3.173e-003
K+ 3.140e-003 2.226e-003 -2.503 -2.652 -0.149
KSO4- 3.314e-005 2.469e-005 -4.480 -4.607 -0.128
KOH 2.025e-010 2.124e-010 -9.694 -9.673 0.021
Mg 1.652e-002
Mg+2 1.460e-002 4.966e-003 -1.836 -2.304 -0.468
MgSO4 1.752e-003 1.838e-003 -2.757 -2.736 0.021
MgHCO3+ 1.579e-004 1.176e-004 -3.802 -3.930 -0.128
MgCO3 1.187e-005 1.245e-005 -4.926 -4.905 0.021
MgOH+ 6.661e-007 4.963e-007 -6.176 -6.304 -0.128
Na 1.456e-001
Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130
NaSO4- 1.137e-003 8.472e-004 -2.944 -3.072 -0.128
NaHCO3 1.161e-004 1.219e-004 -3.935 -3.914 0.021
NaCO3- 7.033e-006 5.240e-006 -5.153 -5.281 -0.128
NaOH 1.856e-008 1.947e-008 -7.731 -7.711 0.021
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -64.062 -64.041 0.021
S(-2) 3.664e-021
HS- 3.024e-021 2.128e-021 -20.519 -20.672 -0.153
H2S 6.404e-022 6.720e-022 -21.194 -21.173 0.021
S-2 2.422e-026 7.116e-027 -25.616 -26.148 -0.532
S(6) 8.777e-003
SO4-2 5.477e-003 1.579e-003 -2.261 -2.802 -0.540
MgSO4 1.752e-003 1.838e-003 -2.757 -2.736 0.021
NaSO4- 1.137e-003 8.472e-004 -2.944 -3.072 -0.128
CaSO4 3.784e-004 3.971e-004 -3.422 -3.401 0.021
KSO4- 3.314e-005 2.469e-005 -4.480 -4.607 -0.128
HSO4- 7.441e-009 5.544e-009 -8.128 -8.256 -0.128
CaHSO4+ 1.128e-010 8.402e-011 -9.948 -10.076 -0.128
Si 2.215e-005
H4SiO4 2.202e-005 2.311e-005 -4.657 -4.636 0.021
H3SiO4- 1.266e-007 9.432e-008 -6.898 -7.025 -0.128
H2SiO4-2 5.766e-013 1.776e-013 -12.239 -12.750 -0.511
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -20.61 -23.47 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -11.02 -14.17 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -20.18 -21.17 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -61.15 -64.04 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.03 -10.15 4.88 S
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
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------------------------------------
Reading input data for simulation 6.
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-----------
End of run.
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