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iphreeqc/ex3.out
David L Parkhurst 4cd1f689f1 7643 code 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7645 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2013-04-25 17:52:53 +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) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
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
CO2(g) -2.00 -3.46 -1.46 1.000e+01 9.998e+00 -1.993e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.650e-03 3.650e-03
Ca 1.657e-03 1.657e-03
----------------------------Description of solution----------------------------
pH = 7.292 Charge balance
pe = -1.570 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 308
Density (g/cm3) = 0.99726
Volume (L) = 1.00318
Activity of water = 1.000
Ionic strength = 4.858e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.313e-03
Total CO2 (mol/kg) = 3.650e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110124e+02
Total O = 5.551517e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.137e-07 1.981e-07 -6.670 -6.703 -0.033 -4.07
H+ 5.467e-08 5.109e-08 -7.262 -7.292 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.423e-25
CH4 1.423e-25 1.425e-25 -24.847 -24.846 0.000 32.22
C(4) 3.650e-03
HCO3- 3.245e-03 3.017e-03 -2.489 -2.520 -0.032 24.64
CO2 3.462e-04 3.466e-04 -3.461 -3.460 0.000 30.26
CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.707e-06 2.770e-06 -5.431 -5.558 -0.127 -4.22
Ca 1.657e-03
Ca+2 1.602e-03 1.196e-03 -2.795 -2.922 -0.127 -18.02
CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.187e-09 3.885e-09 -8.378 -8.411 -0.032 (0)
H(0) 5.087e-15
H2 2.543e-15 2.546e-15 -14.595 -14.594 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.192 -63.192 0.000 30.40
------------------------------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) -22.00 -24.85 -2.84 CH4
CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -60.30 -63.19 -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-03 2.406e-03
Ca 1.066e-02 1.066e-02
Cl 5.657e-01 5.657e-01
K 1.058e-02 1.058e-02
Mg 5.507e-02 5.507e-02
Na 4.854e-01 4.854e-01
S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 53257
Density (g/cm3) = 1.02327
Volume (L) = 1.01472
Activity of water = 0.981
Ionic strength = 6.745e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.257e-03
Total CO2 (mol/kg) = 2.257e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.967e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110148e+02
Total O = 5.563032e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.257e-03
HCO3- 1.238e-03 8.360e-04 -2.907 -3.078 -0.170 27.87
NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41
MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09
CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96
CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.33
CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60
NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78
CO2 9.888e-06 1.155e-05 -5.005 -4.937 0.067 30.26
Ca 1.066e-02
Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.69
CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50
CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96
CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60
CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0)
CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
H(0) 5.515e-37
H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02
K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0)
Mg 5.507e-02
Mg+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41
MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09
MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0)
Na 4.854e-01
Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58
NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62
NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41
NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78
NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0)
O(0) 6.615e-20
O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40
S(6) 2.926e-02
SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99
MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84
NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62
CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0)
HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.960 -10.642 -0.682 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.92 -5.20 -4.28 CaSO4
Aragonite 0.53 -7.80 -8.34 CaCO3
Calcite 0.68 -7.80 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.48 -4.94 -1.46 CO2
Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -33.39 -36.49 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.09 -4.07 -3.98 SiO2
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater.
MIX 1
1 0.7
2 0.3
SAVE solution 3
END
-----
TITLE
-----
Example 3, part C.--Mix 70% groundwater, 30% seawater.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using mix 1.
Mixture 1.
7.000e-01 Solution 1 Solution after simulation 1.
3.000e-01 Solution 2 Seawater
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.232e-03 3.232e-03
Ca 4.358e-03 4.358e-03
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02
Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05
----------------------------Description of solution----------------------------
pH = 7.263 Charge balance
pe = -1.689 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18711
Density (g/cm3) = 1.00526
Volume (L) = 1.00651
Activity of water = 0.994
Ionic strength = 2.085e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.041e-03
Total CO2 (mol/kg) = 3.232e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 15
Total H = 1.110132e+02
Total O = 5.554972e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.622e-07 1.845e-07 -6.581 -6.734 -0.153 -3.48
H+ 6.852e-08 5.454e-08 -7.164 -7.263 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 1.307e-24
CH4 1.307e-24 1.372e-24 -23.884 -23.863 0.021 32.22
C(4) 3.232e-03
HCO3- 2.374e-03 1.765e-03 -2.625 -2.753 -0.129 25.77
NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41
CO2 2.075e-04 2.177e-04 -3.683 -3.662 0.021 30.26
MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72
CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88
MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09
CO3-2 4.964e-06 1.518e-06 -5.304 -5.819 -0.515 -2.44
CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60
NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26
Ca 4.358e-03
Ca+2 3.978e-03 1.264e-03 -2.400 -2.898 -0.498 -17.20
CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50
CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88
CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60
CaOH+ 5.133e-09 3.823e-09 -8.290 -8.418 -0.128 (0)
CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 9.576e-15
H2 4.788e-15 5.023e-15 -14.320 -14.299 0.021 28.61
K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0)
Mg 1.652e-02
Mg+2 1.461e-02 4.966e-03 -1.835 -2.304 -0.469 -20.91
MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84
MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72
MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09
MgOH+ 4.311e-07 3.286e-07 -6.365 -6.483 -0.118 (0)
Na 1.456e-01
Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22
NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41
NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26
NaOH 1.889e-18 1.982e-18 -17.724 -17.703 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.808 -63.787 0.021 30.40
S(-2) 1.879e-21
HS- 1.424e-21 1.002e-21 -20.847 -20.999 -0.153 21.00
H2S 4.553e-22 4.777e-22 -21.342 -21.321 0.021 37.16
S-2 7.556e-27 2.218e-27 -26.122 -26.654 -0.532 (0)
S(6) 8.777e-03
SO4-2 5.501e-03 1.584e-03 -2.260 -2.800 -0.541 15.62
MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84
NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22
CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50
KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0)
HSO4- 1.128e-08 8.399e-09 -7.948 -8.076 -0.128 40.66
CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0)
Si 2.215e-05
H4SiO4 2.206e-05 2.314e-05 -4.656 -4.636 0.021 52.08
H3SiO4- 8.749e-08 6.257e-08 -7.058 -7.204 -0.146 28.37
H2SiO4-2 2.553e-13 7.804e-14 -12.593 -13.108 -0.515 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.42 -5.70 -4.28 CaSO4
Aragonite -0.38 -8.72 -8.34 CaCO3
Calcite -0.24 -8.72 -8.48 CaCO3
CH4(g) -21.02 -23.86 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4
CO2(g) -2.20 -3.66 -1.46 CO2
Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -11.20 -14.30 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -20.27 -28.26 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -60.89 -63.79 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.05 -10.17 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -3.26 18.14 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+01 9.984e+00 -1.561e-02
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.853e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.139e-03 3.139e-03
Ca 1.212e-02 1.212e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.667e-03 8.667e-03
Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05
----------------------------Description of solution----------------------------
pH = 7.083 Charge balance
pe = 10.853 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18770
Density (g/cm3) = 1.00534
Volume (L) = 1.00654
Activity of water = 0.994
Ionic strength = 2.090e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.855e-03
Total CO2 (mol/kg) = 3.139e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 14
Total H = 1.110132e+02
Total O = 5.554944e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.733e-07 1.219e-07 -6.761 -6.914 -0.153 -3.48
H+ 1.037e-07 8.253e-08 -6.984 -7.083 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.621 -122.600 0.021 32.22
C(4) 3.139e-03
HCO3- 2.235e-03 1.662e-03 -2.651 -2.779 -0.129 25.77
NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41
CO2 2.956e-04 3.102e-04 -3.529 -3.508 0.021 30.26
CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88
MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.091e-06 9.443e-07 -5.510 -6.025 -0.515 -2.44
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26
Ca 1.212e-02
Ca+2 1.105e-02 3.508e-03 -1.957 -2.455 -0.498 -17.20
CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50
CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 9.416e-09 7.012e-09 -8.026 -8.154 -0.128 (0)
CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 1.813e-39
H2 9.063e-40 9.510e-40 -39.043 -39.022 0.021 28.61
K 3.173e-03
K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0)
Mg 8.667e-03
Mg+2 7.650e-03 2.598e-03 -2.116 -2.585 -0.469 -20.91
MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84
MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
MgOH+ 1.491e-07 1.136e-07 -6.827 -6.944 -0.118 (0)
Na 1.456e-01
Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22
NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41
NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26
NaOH 1.248e-18 1.309e-18 -17.904 -17.883 0.021 (0)
O(0) 8.682e-15
O2 4.341e-15 4.555e-15 -14.362 -14.342 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.546 -119.699 -0.153 21.00
H2S 0.000e+00 0.000e+00 -119.862 -119.841 0.021 37.16
S-2 0.000e+00 0.000e+00 -125.001 -125.534 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.654e-03 1.627e-03 -2.248 -2.789 -0.541 15.62
NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22
CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50
MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84
KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0)
HSO4- 1.753e-08 1.305e-08 -7.756 -7.884 -0.128 40.66
CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.791e-08 4.141e-08 -7.237 -7.383 -0.146 28.38
H2SiO4-2 1.117e-13 3.413e-14 -12.952 -13.467 -0.515 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.97 -5.24 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -119.76 -122.60 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.51 -1.46 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O
H2(g) -35.92 -39.02 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -118.79 -126.78 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.45 -14.34 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.85 -83.97 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2
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End of simulation.
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Reading input data for simulation 5.
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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+01 1.000e+01 -8.465e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.317e-03 3.317e-03
Ca 4.443e-03 4.442e-03
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02
Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05
----------------------------Description of solution----------------------------
pH = 7.472 Charge balance
pe = 10.464 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18719
Density (g/cm3) = 1.00526
Volume (L) = 1.00652
Activity of water = 0.994
Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.210e-03
Total CO2 (mol/kg) = 3.317e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 12
Total H = 1.110132e+02
Total O = 5.554997e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.242e-07 2.984e-07 -6.372 -6.525 -0.153 -3.48
H+ 4.237e-08 3.372e-08 -7.373 -7.472 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.967 -122.946 0.021 32.22
C(4) 3.317e-03
HCO3- 2.489e-03 1.851e-03 -2.604 -2.733 -0.129 25.77
NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41
MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72
CO2 1.345e-04 1.411e-04 -3.871 -3.850 0.021 30.26
CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88
MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09
CO3-2 8.421e-06 2.574e-06 -5.075 -5.589 -0.515 -2.44
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26
Ca 4.443e-03
Ca+2 4.052e-03 1.287e-03 -2.392 -2.890 -0.498 -17.20
CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50
CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.456e-09 6.297e-09 -8.073 -8.201 -0.128 (0)
CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 1.809e-39
H2 9.046e-40 9.491e-40 -39.044 -39.023 0.021 28.61
K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0)
Mg 1.652e-02
Mg+2 1.460e-02 4.961e-03 -1.836 -2.304 -0.469 -20.91
MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84
MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72
MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09
MgOH+ 6.968e-07 5.311e-07 -6.157 -6.275 -0.118 (0)
Na 1.456e-01
Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22
NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41
NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26
NaOH 3.054e-18 3.204e-18 -17.515 -17.494 0.021 (0)
O(0) 8.718e-15
O2 4.359e-15 4.573e-15 -14.361 -14.340 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.950 -120.103 -0.153 21.00
H2S 0.000e+00 0.000e+00 -120.654 -120.634 0.021 37.16
S-2 0.000e+00 0.000e+00 -125.017 -125.549 -0.532 (0)
S(6) 8.777e-03
SO4-2 5.498e-03 1.583e-03 -2.260 -2.801 -0.541 15.62
MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22
CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50
KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0)
HSO4- 6.968e-09 5.189e-09 -8.157 -8.285 -0.128 40.66
CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0)
Si 2.215e-05
H4SiO4 2.201e-05 2.309e-05 -4.657 -4.637 0.021 52.08
H3SiO4- 1.412e-07 1.010e-07 -6.850 -6.996 -0.146 28.37
H2SiO4-2 6.664e-13 2.037e-13 -12.176 -12.691 -0.515 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.41 -5.69 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -120.10 -122.95 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4
CO2(g) -2.39 -3.85 -1.46 CO2
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -35.92 -39.02 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.58 -127.58 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.45 -14.34 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.64 -84.76 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2
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End of simulation.
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Reading input data for simulation 6.
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End of Run after 0.02 Seconds.
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