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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
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
MEAN_GAMMAS
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
-----
Example 1.--Add uranium and speciate seawater.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
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) 4.378e-04 4.378e-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) = 52941
Density (g/cm³) = 1.02326
Volume (L) = 1.01280
Viscosity (mPa s) = 0.95735
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.736e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.240e-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 = 5.563072e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6758 0.2766
O(-2)/O(0) 12.4018 0.7336
----------------------------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) 2.240e-03
HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
CO3-2 3.913e-05 8.141e-06 -4.408 -5.089 -0.682 -0.51
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CO2 1.305e-05 1.445e-05 -4.885 -4.840 0.044 34.43
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
(CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87
FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
Ca 1.066e-02
Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0)
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0)
MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -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+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.509e-19
Fe+2 4.937e-19 1.132e-19 -18.307 -18.946 -0.640 -20.71
FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
FeOH+ 8.782e-21 5.825e-21 -20.056 -20.235 -0.178 (0)
Fe(OH)2 6.910e-24 8.069e-24 -23.161 -23.093 0.067 (0)
Fe(OH)3- 7.355e-26 4.879e-26 -25.133 -25.312 -0.178 (0)
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
Fe(3) 3.711e-08
Fe(OH)3 2.772e-08 3.237e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.112e-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+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.429e-19 2.727e-20 -18.465 -19.564 -1.099 (0)
Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.364e-24 2.209e-26 -23.626 -25.656 -2.029 (0)
FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
Fe3(OH)4+5 1.056e-29 7.126e-33 -28.976 -32.147 -3.171 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.461 -44.394 0.067 28.61
K 1.058e-02
K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
Mg 5.507e-02
Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0)
Mn(2) 3.773e-09
Mn+2 2.180e-09 4.998e-10 -8.662 -9.301 -0.640 -16.36
MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
MnOH+ 3.152e-12 2.091e-12 -11.501 -11.680 -0.178 (0)
Mn(OH)3- 5.147e-20 3.414e-20 -19.288 -19.467 -0.178 (0)
Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Mn(3) 5.486e-26
Mn+3 5.486e-26 4.363e-27 -25.261 -26.360 -1.099 (0)
N(-3) 1.724e-06
NH4+ 1.585e-06 8.912e-07 -5.800 -6.050 -0.250 18.48
NH3 7.217e-08 8.428e-08 -7.142 -7.074 0.067 24.42
NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
N(5) 4.847e-06
NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Na 4.854e-01
Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
O(0) 4.378e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
S(6) 2.926e-02
SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.208e-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) 9.579e-22
U(OH)5- 9.578e-22 7.152e-22 -21.019 -21.146 -0.127 (0)
U(OH)4 1.530e-25 1.786e-25 -24.815 -24.748 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.027 -49.056 -2.029 (0)
U(5) 1.505e-18
UO2+ 1.505e-18 1.124e-18 -17.822 -17.949 -0.127 (0)
U(6) 1.437e-08
UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
UO2OH+ 3.147e-14 2.350e-14 -13.502 -13.629 -0.127 (0)
UO2+2 2.812e-16 8.742e-17 -15.551 -16.058 -0.507 (0)
(UO2)2(OH)2+2 1.540e-21 4.789e-22 -20.812 -21.320 -0.507 (0)
(UO2)3(OH)5+ 2.334e-23 1.743e-23 -22.632 -22.759 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.94 -5.25 -4.31 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.15 -7.03 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.82 -4.56 -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 -0.72 -5.27 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.60 62.63 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O
Jarosite-K -7.70 -16.91 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.35 -4.51 -1.16 MgSO4:H2O
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.44 -21.65 -2.21 FeSO4:7H2O
Mirabilite -2.96 -3.67 -0.71 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 -8.08 7.12 15.20 Mn(OH)2
Pyrolusite 6.98 48.36 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.26 -14.39 -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 -13.15 -24.04 -10.89 FeCO3
SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2
Thenardite -4.23 -3.58 0.65 Na2SO4
Uraninite -12.70 -16.19 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
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Reading input data for simulation 2.
------------------------------------
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