max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 00:28:23 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/ex1.out
Charlton, Scott R a9d1de8fa2 Updated output files (from windows)
2024-04-18 13:41:57 -06:00

342 lines
17 KiB
Plaintext
Raw Blame History

Input file: ../examples/ex1
Output file: ex1.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
CALCULATE_VALUES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
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) 4.381e-04 4.381e-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) = 52855
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96027
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.704e-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) 4.6747 0.2765
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- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.64
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
C(4) 2.240e-03
HCO3- 1.520e-03 1.027e-03 -2.818 -2.988 -0.170 25.99
MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73
MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09
CaHCO3+ 4.703e-05 3.256e-05 -4.328 -4.487 -0.160 9.96
CO3-2 3.835e-05 7.992e-06 -4.416 -5.097 -0.681 -0.52
CaCO3 2.859e-05 3.336e-05 -4.544 -4.477 0.067 -14.60
CO2 1.281e-05 1.419e-05 -4.892 -4.848 0.044 34.43
KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03
UO2(CO3)3-4 1.257e-08 1.167e-10 -7.901 -9.933 -2.032 (0)
UO2(CO3)2-2 1.788e-09 5.550e-10 -8.748 -9.256 -0.508 (0)
MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0)
MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0)
UO2CO3 7.271e-12 8.484e-12 -11.138 -11.071 0.067 (0)
(CO2)2 3.166e-12 3.694e-12 -11.500 -11.432 0.067 68.87
FeCO3 1.840e-20 2.147e-20 -19.735 -19.668 0.067 (0)
FeHCO3+ 1.541e-20 1.150e-20 -19.812 -19.939 -0.127 (0)
Ca 1.066e-02
Ca+2 9.933e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70
CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50
CaHCO3+ 4.703e-05 3.256e-05 -4.328 -4.487 -0.160 9.96
CaCO3 2.859e-05 3.336e-05 -4.544 -4.477 0.067 -14.60
CaOH+ 8.992e-08 6.712e-08 -7.046 -7.173 -0.127 (0)
CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -0.178 -2.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89
MnCl3- 1.640e-11 1.089e-11 -10.785 -10.963 -0.178 45.78
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.337e-19
Fe+2 4.878e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeSO4 2.938e-20 3.428e-20 -19.532 -19.465 0.067 18.97
FeCO3 1.840e-20 2.147e-20 -19.735 -19.668 0.067 (0)
FeHCO3+ 1.541e-20 1.150e-20 -19.812 -19.939 -0.127 (0)
FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0)
Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Fe(3) 3.711e-08
Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0)
Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0)
FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0)
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.420e-19 2.725e-20 -18.466 -19.565 -1.099 (0)
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61
K 1.058e-02
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35
KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03
Mg 5.507e-02
Mg+2 4.980e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82
Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
Mn(2) 3.773e-09
Mn+2 2.127e-09 4.883e-10 -8.672 -9.311 -0.639 -16.37
MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -0.178 -2.79
MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0)
MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54
MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89
MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0)
MnCl3- 1.640e-11 1.089e-11 -10.785 -10.963 -0.178 45.78
MnOH+ 3.078e-12 2.043e-12 -11.512 -11.690 -0.178 (0)
Mn(OH)3- 5.027e-20 3.336e-20 -19.299 -19.477 -0.178 (0)
Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 0.067 41.04
Mn(3) 5.351e-26
Mn+3 5.351e-26 4.263e-27 -25.272 -26.370 -1.099 (0)
N(-3) 1.724e-06
NH4+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48
NH3 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42
NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66
N(5) 4.847e-06
NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 0.067 41.04
Na 4.854e-01
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22
NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73
NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0)
O(0) 4.381e-04
O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40
S(6) 2.926e-02
NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.41
MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92
CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50
KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35
Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91
NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54
CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeSO4 2.938e-20 3.428e-20 -19.532 -19.465 0.067 18.97
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Si 7.382e-05
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
U(4) 1.010e-21
U(OH)5- 1.009e-21 7.535e-22 -20.996 -21.123 -0.127 (0)
U(OH)4 1.613e-25 1.882e-25 -24.792 -24.725 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.001 -49.033 -2.032 (0)
U(5) 1.582e-18
UO2+ 1.582e-18 1.181e-18 -17.801 -17.928 -0.127 (0)
U(6) 1.437e-08
UO2(CO3)3-4 1.257e-08 1.167e-10 -7.901 -9.933 -2.032 (0)
UO2(CO3)2-2 1.788e-09 5.550e-10 -8.748 -9.256 -0.508 (0)
UO2CO3 7.271e-12 8.484e-12 -11.138 -11.071 0.067 (0)
UO2OH+ 3.300e-14 2.463e-14 -13.481 -13.609 -0.127 (0)
UO2+2 2.952e-16 9.161e-17 -15.530 -16.038 -0.508 (0)
(UO2)2(OH)2+2 1.695e-21 5.259e-22 -20.771 -21.279 -0.508 (0)
(UO2)3(OH)5+ 2.688e-23 2.006e-23 -22.571 -22.698 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.09 -5.37 -4.28 CaSO4
Aragonite 0.63 -7.70 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.42 35.62 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -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 -0.80 -5.39 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.49 -0.92 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
NH3(g) -8.86 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.98 48.36 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.28 -14.41 -11.13 MnCO3
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.16 -24.05 -10.89 FeCO3
SiO2(a) -1.36 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4
Uraninite -12.68 -16.17 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
Reference in New Issue View Git Blame Copy Permalink