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Input file: ../examples/ex1
Output file: ex1.out
Database file: ../database/phreeqc.dat
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Reading data base.
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SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
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Reading input data for simulation 1.
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TITLE Example 1.--Add uranium and speciate seawater.
SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
units ppm
pH 8.22
pe 8.451
density 1.023
temp 25.0
redox O(0)/O(-2)
Ca 412.3
Mg 1291.8
Na 10768.0
K 399.1
Fe 0.002
Mn 0.0002 pe
Si 4.28
Cl 19353.0
Alkalinity 141.682 as HCO3
S(6) 2712.0
N(5) 0.29 gfw 62.0
N(-3) 0.03 as NH4
U 3.3 ppb N(5)/N(-3)
O(0) 1.0 O2(g) -0.7
SOLUTION_MASTER_SPECIES
U U+4 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290
U(5) UO2+ 0.0 238.0290
U(6) UO2+2 0.0 238.0290
SOLUTION_SPECIES
U+4 = U+4
log_k 0.0
U+4 + 4 H2O = U(OH)4 + 4 H+
log_k -8.538
delta_h 24.760 kcal
U+4 + 5 H2O = U(OH)5- + 5 H+
log_k -13.147
delta_h 27.580 kcal
U+4 + 2 H2O = UO2+ + 4 H+ + e-
log_k -6.432
delta_h 31.130 kcal
U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
log_k -9.217
delta_h 34.430 kcal
UO2+2 + H2O = UO2OH+ + H+
log_k -5.782
delta_h 11.015 kcal
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
log_k -5.626
delta_h -36.04 kcal
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
log_k -15.641
delta_h -44.27 kcal
UO2+2 + CO3-2 = UO2CO3
log_k 10.064
delta_h 0.84 kcal
UO2+2 + 2CO3-2 = UO2(CO3)2-2
log_k 16.977
delta_h 3.48 kcal
UO2+2 + 3CO3-2 = UO2(CO3)3-4
log_k 21.397
delta_h -8.78 kcal
PHASES
Uraninite
UO2 + 4 H+ = U+4 + 2 H2O
log_k -3.490
delta_h -18.630 kcal
END
-----
TITLE
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Example 1.--Add uranium and speciate seawater.
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Beginning of initial solution calculations.
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Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
-----------------------------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
Fe 3.711e-08 3.711e-08
K 1.058e-02 1.058e-02
Mg 5.507e-02 5.507e-02
Mn 3.773e-09 3.773e-09
N(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01
O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g)
S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52731
Density (g/cm³) = 1.02327
Volume (L) = 1.01279
Viscosity (mPa s) = 0.95702
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.741e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.239e-03
Total CO2 (mol/kg) = 2.239e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110148e+02
Total O = 5.563071e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6754 0.2766
O(-2)/O(0) 12.4061 0.7339
----------------------------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) 2.239e-03
HCO3- 1.572e-03 1.062e-03 -2.804 -2.974 -0.170 26.61
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96
CO3-2 3.972e-05 8.263e-06 -4.401 -5.083 -0.682 -0.40
CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60
CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43
UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0)
UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0)
MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0)
MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0)
UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0)
(CO2)2 3.382e-12 3.949e-12 -11.471 -11.403 0.067 68.87
FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0)
FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0)
Ca 1.066e-02
Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96
CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60
CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0)
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79
HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0)
MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.471e-19
Fe+2 4.889e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71
FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97
FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0)
FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0)
FeOH+ 8.696e-21 5.768e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.098 0.067 (0)
Fe(OH)3- 7.282e-26 4.830e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0)
Fe(3) 3.711e-08
Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.113e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.430e-19 2.727e-20 -18.465 -19.564 -1.100 (0)
Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.362e-24 2.210e-26 -23.627 -25.656 -2.029 (0)
FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0)
Fe3(OH)4+5 1.055e-29 7.127e-33 -28.977 -32.147 -3.170 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61
K 1.058e-02
K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
Mg 5.507e-02
Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0)
Mn(2) 3.773e-09
Mn+2 2.095e-09 4.803e-10 -8.679 -9.318 -0.640 -16.36
MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79
MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0)
MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54
MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89
MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0)
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
MnOH+ 3.029e-12 2.009e-12 -11.519 -11.697 -0.178 (0)
Mn(OH)3- 4.946e-20 3.281e-20 -19.306 -19.484 -0.178 (0)
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
Mn(3) 5.274e-26
Mn+3 5.274e-26 4.193e-27 -25.278 -26.377 -1.100 (0)
N(-3) 1.724e-06
NH4+ 1.597e-06 8.981e-07 -5.797 -6.047 -0.250 18.44
NH3 7.272e-08 8.494e-08 -7.138 -7.071 0.067 24.42
NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39
N(5) 4.847e-06
NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
Na 4.854e-01
Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00
NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0)
O(0) 4.377e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
S(6) 2.926e-02
SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39
HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96
MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0)
Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0)
FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97
FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0)
FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
U(4) 9.204e-22
U(OH)5- 9.202e-22 6.872e-22 -21.036 -21.163 -0.127 (0)
U(OH)4 1.470e-25 1.716e-25 -24.833 -24.765 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.044 -49.073 -2.029 (0)
U(5) 1.445e-18
UO2+ 1.445e-18 1.079e-18 -17.840 -17.967 -0.127 (0)
U(6) 1.437e-08
UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0)
UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0)
UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0)
UO2OH+ 3.018e-14 2.254e-14 -13.520 -13.647 -0.127 (0)
UO2+2 2.696e-16 8.384e-17 -15.569 -16.077 -0.507 (0)
(UO2)2(OH)2+2 1.416e-21 4.405e-22 -20.849 -21.356 -0.507 (0)
(UO2)3(OH)5+ 2.059e-23 1.538e-23 -22.686 -22.813 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.96 -5.24 -4.28 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.12 -7.00 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.83 -1.47 CO2
Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.55 62.58 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O
Jarosite-K -7.65 -16.86 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.33 -4.49 -1.16 MgSO4:H2O
Manganite 2.39 27.73 25.34 MnOOH
Melanterite -19.42 -21.63 -2.21 FeSO4:7H2O
Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O
NH3(g) -8.87 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.10 7.10 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.27 -14.40 -11.13 MnCO3
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.14 -24.03 -10.89 FeCO3
SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.53 -2.63 0.90 KCl
Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2
Thenardite -3.25 -3.56 -0.30 Na2SO4
Uraninite -12.72 -16.21 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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End of simulation.
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Reading input data for simulation 2.
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