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phreeqc3-examples/examples_pc/ex1.out
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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
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-003 2.406e-003
Ca 1.066e-002 1.066e-002
Cl 5.657e-001 5.657e-001
Fe 3.711e-008 3.711e-008
K 1.058e-002 1.058e-002
Mg 5.507e-002 5.507e-002
Mn 3.773e-009 3.773e-009
N(-3) 1.724e-006 1.724e-006
N(5) 4.847e-006 4.847e-006
Na 4.854e-001 4.854e-001
O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g)
S(6) 2.926e-002 2.926e-002
Si 7.382e-005 7.382e-005
U 1.437e-008 1.437e-008
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 53257
Density (g/cm3) = 1.02327
Volume (L) = 1.01473
Activity of water = 0.981
Ionic strength = 6.745e-001
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 2.257e-003
Total CO2 (mol/kg) = 2.257e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.936e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110149e+002
Total O = 5.563077e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6750 0.2766
O(-2)/O(0) 12.4062 0.7339
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07
C(4) 2.257e-003
HCO3- 1.238e-003 8.359e-004 -2.907 -3.078 -0.170 27.87
NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41
MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09
CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.34
CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77
CO2 9.887e-006 1.155e-005 -5.005 -4.937 0.067 30.26
UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0)
UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0)
MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0)
MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0)
UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0)
FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0)
FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0)
Ca 1.066e-002
Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.70
CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0)
CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
Cl 5.657e-001
Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79
MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01
MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0)
MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0)
FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0)
FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0)
FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0)
Fe(2) 6.437e-019
Fe+2 4.891e-019 1.121e-019 -18.311 -18.950 -0.640 -20.66
FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0)
FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0)
FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0)
FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0)
FeOH+ 8.697e-021 5.768e-021 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-024 7.989e-024 -23.165 -23.097 0.067 (0)
Fe(OH)3- 7.283e-026 4.830e-026 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0)
Fe(3) 3.711e-008
Fe(OH)3 2.771e-008 3.237e-008 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.114e-009 4.804e-009 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.286e-009 1.544e-009 -8.641 -8.811 -0.170 (0)
FeOH+2 1.481e-013 2.865e-014 -12.830 -13.543 -0.713 (0)
FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0)
FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0)
Fe+3 3.431e-019 2.727e-020 -18.465 -19.564 -1.100 (0)
Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0)
FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.360e-024 2.210e-026 -23.627 -25.656 -2.029 (0)
FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0)
Fe3(OH)4+5 1.054e-029 7.129e-033 -28.977 -32.147 -3.170 (0)
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067 28.61
K 1.058e-002
K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66
KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
Mg 5.507e-002
Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41
MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09
MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0)
Mn(2) 3.773e-009
Mn+2 2.127e-009 4.875e-010 -8.672 -9.312 -0.640 -15.99
MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01
MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0)
MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99
MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0)
MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0)
MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0)
MnOH+ 3.074e-012 2.039e-012 -11.512 -11.691 -0.178 (0)
Mn(OH)3- 5.020e-020 3.329e-020 -19.299 -19.478 -0.178 (0)
Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0)
Mn(3) 5.354e-026
Mn+3 5.354e-026 4.255e-027 -25.271 -26.371 -1.100 (0)
N(-3) 1.724e-006
NH4+ 1.610e-006 9.049e-007 -5.793 -6.043 -0.250 18.44
NH3 7.327e-008 8.558e-008 -7.135 -7.068 0.067 24.46
NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0)
N(5) 4.847e-006
NO3- 4.847e-006 2.845e-006 -5.314 -5.546 -0.232 30.32
Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0)
Na 4.854e-001
Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58
NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41
NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77
NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0)
O(0) 4.377e-004
O2 2.188e-004 2.556e-004 -3.660 -3.592 0.067 30.40
S(6) 2.926e-002
SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99
MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0)
HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96
MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99
CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0)
Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0)
FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0)
FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0)
FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0)
Si 7.382e-005
H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0)
U(4) 1.830e-021
U(OH)5- 1.830e-021 1.367e-021 -20.738 -20.864 -0.127 (0)
U(OH)4 2.922e-025 3.413e-025 -24.534 -24.467 0.067 (0)
U+4 0.000e+000 0.000e+000 -46.746 -48.775 -2.029 (0)
U(5) 2.871e-018
UO2+ 2.871e-018 2.144e-018 -17.542 -17.669 -0.127 (0)
U(6) 1.437e-008
UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0)
UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0)
UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0)
UO2OH+ 5.991e-014 4.474e-014 -13.222 -13.349 -0.127 (0)
UO2+2 5.350e-016 1.664e-016 -15.272 -15.779 -0.507 (0)
(UO2)2(OH)2+2 5.579e-021 1.736e-021 -20.253 -20.761 -0.507 (0)
(UO2)3(OH)5+ 1.610e-022 1.203e-022 -21.793 -21.920 -0.127 (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
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.64 -5.22 -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 1.57 62.60 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O
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 6.97 48.35 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.37 -14.50 -11.13 MnCO3
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.25 -24.14 -10.89 FeCO3
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
Uraninite -12.42 -15.91 -3.49 UO2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.521 Seconds.
-------------------------------

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reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront
1.0000e-005 -8.3356e+000 9.9996e-001 4.1861e-005 9.9906e-001 9.4386e-004 1.0000e-010 1.0000e-010 6.5385e-006 2.7372e-010
2.0000e-005 -8.3352e+000 9.9992e-001 8.3830e-005 9.9811e-001 1.8871e-003 1.0000e-010 1.0000e-010 1.3075e-005 1.0962e-009
3.0000e-005 -8.3348e+000 9.9987e-001 1.2591e-004 9.9717e-001 2.8296e-003 1.0000e-010 1.0000e-010 1.9609e-005 2.4693e-009
4.0000e-005 -8.3345e+000 9.9983e-001 1.6809e-004 9.9623e-001 3.7714e-003 1.0000e-010 1.0000e-010 2.6142e-005 4.3950e-009
5.0000e-005 -8.3341e+000 9.9979e-001 2.1039e-004 9.9529e-001 4.7126e-003 1.0000e-010 1.0000e-010 3.2672e-005 6.8752e-009
6.0000e-005 -8.3337e+000 9.9975e-001 2.5279e-004 9.9435e-001 5.6532e-003 1.0000e-010 1.0000e-010 3.9200e-005 9.9120e-009
7.0000e-005 -8.3333e+000 9.9970e-001 2.9531e-004 9.9341e-001 6.5930e-003 1.0000e-010 1.0000e-010 4.5726e-005 1.3507e-008
8.0000e-005 -8.3329e+000 9.9966e-001 3.3794e-004 9.9247e-001 7.5322e-003 1.0000e-010 1.0000e-010 5.2249e-005 1.7663e-008
9.0000e-005 -8.3325e+000 9.9962e-001 3.8068e-004 9.9153e-001 8.4707e-003 1.0000e-010 1.0000e-010 5.8771e-005 2.2381e-008
1.0000e-004 -8.3322e+000 9.9958e-001 4.2353e-004 9.9059e-001 9.4086e-003 1.0000e-010 1.0000e-010 6.5291e-005 2.7664e-008
1.1000e-004 -8.3318e+000 9.9953e-001 4.6649e-004 9.8965e-001 1.0346e-002 1.0000e-010 1.0000e-010 7.1808e-005 3.3513e-008
1.2000e-004 -8.3314e+000 9.9949e-001 5.0956e-004 9.8872e-001 1.1282e-002 1.0000e-010 1.0000e-010 7.8323e-005 3.9931e-008
1.3000e-004 -8.3310e+000 9.9945e-001 5.5275e-004 9.8778e-001 1.2218e-002 1.0000e-010 1.0000e-010 8.4837e-005 4.6920e-008
1.4000e-004 -8.3306e+000 9.9940e-001 5.9605e-004 9.8685e-001 1.3153e-002 1.0000e-010 1.0000e-010 9.1348e-005 5.4481e-008
1.5000e-004 -8.3302e+000 9.9936e-001 6.3947e-004 9.8591e-001 1.4088e-002 1.0000e-010 1.0000e-010 9.7857e-005 6.2616e-008
1.6000e-004 -8.3299e+000 9.9932e-001 6.8300e-004 9.8498e-001 1.5022e-002 1.0000e-010 1.0000e-010 1.0436e-004 7.1329e-008
1.7000e-004 -8.3295e+000 9.9927e-001 7.2664e-004 9.8405e-001 1.5955e-002 1.0000e-010 1.0000e-010 1.1087e-004 8.0621e-008
1.8000e-004 -8.3291e+000 9.9923e-001 7.7041e-004 9.8311e-001 1.6887e-002 1.0000e-010 1.0000e-010 1.1737e-004 9.0493e-008
1.9000e-004 -8.3287e+000 9.9919e-001 8.1428e-004 9.8218e-001 1.7819e-002 1.0000e-010 1.0000e-010 1.2387e-004 1.0095e-007
2.0000e-004 -8.3283e+000 9.9914e-001 8.5828e-004 9.8125e-001 1.8750e-002 1.0000e-010 1.0000e-010 1.3037e-004 1.1199e-007
2.1000e-004 -8.3279e+000 9.9910e-001 9.0239e-004 9.8032e-001 1.9681e-002 1.0000e-010 1.0000e-010 1.3687e-004 1.2362e-007
2.2000e-004 -8.3275e+000 9.9905e-001 9.4662e-004 9.7939e-001 2.0611e-002 1.0000e-010 1.0000e-010 1.4336e-004 1.3584e-007
2.3000e-004 -8.3272e+000 9.9901e-001 9.9096e-004 9.7846e-001 2.1540e-002 1.0000e-010 1.0000e-010 1.4985e-004 1.4865e-007
2.4000e-004 -8.3268e+000 9.9896e-001 1.0354e-003 9.7753e-001 2.2468e-002 1.0000e-010 1.0000e-010 1.5634e-004 1.6205e-007
2.5000e-004 -8.3264e+000 9.9892e-001 1.0800e-003 9.7660e-001 2.3396e-002 1.0000e-010 1.0000e-010 1.6283e-004 1.7605e-007
2.6000e-004 -8.3260e+000 9.9888e-001 1.1247e-003 9.7568e-001 2.4323e-002 1.0000e-010 1.0000e-010 1.6932e-004 1.9065e-007
2.7000e-004 -8.3256e+000 9.9883e-001 1.1695e-003 9.7475e-001 2.5250e-002 1.0000e-010 1.0000e-010 1.7580e-004 2.0585e-007
2.8000e-004 -8.3252e+000 9.9879e-001 1.2145e-003 9.7382e-001 2.6176e-002 1.0000e-010 1.0000e-010 1.8228e-004 2.2165e-007
2.9000e-004 -8.3248e+000 9.9874e-001 1.2596e-003 9.7290e-001 2.7101e-002 1.0000e-010 1.0000e-010 1.8876e-004 2.3805e-007
3.0000e-004 -8.3245e+000 9.9870e-001 1.3047e-003 9.7197e-001 2.8025e-002 1.0000e-010 1.0000e-010 1.9524e-004 2.5507e-007
3.1000e-004 -8.3241e+000 9.9865e-001 1.3501e-003 9.7105e-001 2.8949e-002 1.0000e-010 1.0000e-010 2.0171e-004 2.7269e-007
3.2000e-004 -8.3237e+000 9.9860e-001 1.3955e-003 9.7013e-001 2.9872e-002 1.0000e-010 1.0000e-010 2.0819e-004 2.9093e-007
3.3000e-004 -8.3233e+000 9.9856e-001 1.4410e-003 9.6921e-001 3.0795e-002 1.0000e-010 1.0000e-010 2.1466e-004 3.0977e-007
3.4000e-004 -8.3229e+000 9.9851e-001 1.4867e-003 9.6828e-001 3.1717e-002 1.0000e-010 1.0000e-010 2.2112e-004 3.2924e-007
3.5000e-004 -8.3225e+000 9.9847e-001 1.5325e-003 9.6736e-001 3.2638e-002 1.0000e-010 1.0000e-010 2.2759e-004 3.4932e-007
3.6000e-004 -8.3221e+000 9.9842e-001 1.5785e-003 9.6644e-001 3.3558e-002 1.0000e-010 1.0000e-010 2.3406e-004 3.7003e-007
3.7000e-004 -8.3218e+000 9.9838e-001 1.6245e-003 9.6552e-001 3.4478e-002 1.0000e-010 1.0000e-010 2.4052e-004 3.9136e-007
3.8000e-004 -8.3214e+000 9.9833e-001 1.6707e-003 9.6460e-001 3.5397e-002 1.0000e-010 1.0000e-010 2.4698e-004 4.1331e-007
3.9000e-004 -8.3210e+000 9.9828e-001 1.7170e-003 9.6368e-001 3.6316e-002 1.0000e-010 1.0000e-010 2.5344e-004 4.3590e-007
4.0000e-004 -8.3206e+000 9.9824e-001 1.7634e-003 9.6277e-001 3.7234e-002 1.0000e-010 1.0000e-010 2.5989e-004 4.5911e-007
4.1000e-004 -8.3202e+000 9.9819e-001 1.8100e-003 9.6185e-001 3.8151e-002 1.0000e-010 1.0000e-010 2.6634e-004 4.8296e-007
4.2000e-004 -8.3198e+000 9.9814e-001 1.8567e-003 9.6093e-001 3.9067e-002 1.0000e-010 1.0000e-010 2.7280e-004 5.0744e-007
4.3000e-004 -8.3194e+000 9.9810e-001 1.9035e-003 9.6002e-001 3.9983e-002 1.0000e-010 1.0000e-010 2.7924e-004 5.3256e-007
4.4000e-004 -8.3191e+000 9.9805e-001 1.9505e-003 9.5910e-001 4.0898e-002 1.0000e-010 1.0000e-010 2.8569e-004 5.5832e-007
4.5000e-004 -8.3187e+000 9.9800e-001 1.9975e-003 9.5819e-001 4.1813e-002 1.0000e-010 1.0000e-010 2.9214e-004 5.8473e-007
4.6000e-004 -8.3183e+000 9.9796e-001 2.0448e-003 9.5727e-001 4.2727e-002 1.0000e-010 1.0000e-010 2.9858e-004 6.1177e-007
4.7000e-004 -8.3179e+000 9.9791e-001 2.0921e-003 9.5636e-001 4.3640e-002 1.0000e-010 1.0000e-010 3.0502e-004 6.3947e-007
4.8000e-004 -8.3175e+000 9.9786e-001 2.1396e-003 9.5545e-001 4.4552e-002 1.0000e-010 1.0000e-010 3.1146e-004 6.6782e-007
4.9000e-004 -8.3171e+000 9.9781e-001 2.1872e-003 9.5454e-001 4.5464e-002 1.0000e-010 1.0000e-010 3.1790e-004 6.9682e-007
5.0000e-004 -8.3167e+000 9.9777e-001 2.2349e-003 9.5362e-001 4.6375e-002 1.0000e-010 1.0000e-010 3.2433e-004 7.2648e-007
5.1000e-004 -8.3164e+000 9.9772e-001 2.2828e-003 9.5271e-001 4.7286e-002 1.0000e-010 1.0000e-010 3.3076e-004 7.5679e-007
5.2000e-004 -8.3160e+000 9.9767e-001 2.3308e-003 9.5180e-001 4.8196e-002 1.0000e-010 1.0000e-010 3.3719e-004 7.8776e-007
5.3000e-004 -8.3156e+000 9.9762e-001 2.3790e-003 9.5090e-001 4.9105e-002 1.0000e-010 1.0000e-010 3.4362e-004 8.1940e-007
5.4000e-004 -8.3152e+000 9.9757e-001 2.4272e-003 9.4999e-001 5.0013e-002 1.0000e-010 1.0000e-010 3.5004e-004 8.5171e-007
5.5000e-004 -8.3148e+000 9.9752e-001 2.4756e-003 9.4908e-001 5.0921e-002 1.0000e-010 1.0000e-010 3.5647e-004 8.8468e-007
5.6000e-004 -8.3144e+000 9.9748e-001 2.5242e-003 9.4817e-001 5.1828e-002 1.0000e-010 1.0000e-010 3.6289e-004 9.1832e-007
5.7000e-004 -8.3140e+000 9.9743e-001 2.5729e-003 9.4727e-001 5.2735e-002 1.0000e-010 1.0000e-010 3.6931e-004 9.5264e-007
5.8000e-004 -8.3136e+000 9.9738e-001 2.6217e-003 9.4636e-001 5.3641e-002 1.0000e-010 1.0000e-010 3.7572e-004 9.8763e-007
5.9000e-004 -8.3133e+000 9.9733e-001 2.6707e-003 9.4545e-001 5.4546e-002 1.0000e-010 1.0000e-010 3.8214e-004 1.0233e-006
6.0000e-004 -8.3129e+000 9.9728e-001 2.7198e-003 9.4455e-001 5.5450e-002 1.0000e-010 1.0000e-010 3.8855e-004 1.0597e-006
6.1000e-004 -8.3125e+000 9.9723e-001 2.7690e-003 9.4365e-001 5.6354e-002 1.0000e-010 1.0000e-010 3.9496e-004 1.0967e-006
6.2000e-004 -8.3121e+000 9.9718e-001 2.8184e-003 9.4274e-001 5.7257e-002 1.0000e-010 1.0000e-010 4.0137e-004 1.1344e-006
6.3000e-004 -8.3117e+000 9.9713e-001 2.8680e-003 9.4184e-001 5.8160e-002 1.0000e-010 1.0000e-010 4.0778e-004 1.1728e-006
6.4000e-004 -8.3113e+000 9.9708e-001 2.9176e-003 9.4094e-001 5.9062e-002 1.0000e-010 1.0000e-010 4.1418e-004 1.2120e-006
6.5000e-004 -8.3109e+000 9.9703e-001 2.9674e-003 9.4004e-001 5.9963e-002 1.0000e-010 1.0000e-010 4.2058e-004 1.2518e-006
6.6000e-004 -8.3105e+000 9.9698e-001 3.0174e-003 9.3914e-001 6.0863e-002 1.0000e-010 1.0000e-010 4.2698e-004 1.2923e-006
6.7000e-004 -8.3102e+000 9.9693e-001 3.0675e-003 9.3824e-001 6.1763e-002 1.0000e-010 1.0000e-010 4.3338e-004 1.3335e-006
6.8000e-004 -8.3098e+000 9.9688e-001 3.1178e-003 9.3734e-001 6.2662e-002 1.0000e-010 1.0000e-010 4.3977e-004 1.3754e-006
6.9000e-004 -8.3094e+000 9.9683e-001 3.1681e-003 9.3644e-001 6.3561e-002 1.0000e-010 1.0000e-010 4.4617e-004 1.4180e-006
7.0000e-004 -8.3090e+000 9.9678e-001 3.2187e-003 9.3554e-001 6.4459e-002 1.0000e-010 1.0000e-010 4.5256e-004 1.4613e-006
7.1000e-004 -8.3086e+000 9.9673e-001 3.2694e-003 9.3464e-001 6.5356e-002 1.0000e-010 1.0000e-010 4.5895e-004 1.5054e-006
7.2000e-004 -8.3082e+000 9.9668e-001 3.3202e-003 9.3375e-001 6.6253e-002 1.0000e-010 1.0000e-010 4.6533e-004 1.5501e-006
7.3000e-004 -8.3078e+000 9.9663e-001 3.3712e-003 9.3285e-001 6.7148e-002 1.0000e-010 1.0000e-010 4.7172e-004 1.5956e-006
7.4000e-004 -8.3074e+000 9.9658e-001 3.4223e-003 9.3196e-001 6.8044e-002 1.0000e-010 1.0000e-010 4.7810e-004 1.6418e-006
7.5000e-004 -8.3071e+000 9.9653e-001 3.4736e-003 9.3106e-001 6.8938e-002 1.0000e-010 1.0000e-010 4.8448e-004 1.6887e-006
7.6000e-004 -8.3067e+000 9.9647e-001 3.5250e-003 9.3017e-001 6.9832e-002 1.0000e-010 1.0000e-010 4.9086e-004 1.7364e-006
7.7000e-004 -8.3063e+000 9.9642e-001 3.5766e-003 9.2927e-001 7.0725e-002 1.0000e-010 1.0000e-010 4.9723e-004 1.7848e-006
7.8000e-004 -8.3059e+000 9.9637e-001 3.6283e-003 9.2838e-001 7.1618e-002 1.0000e-010 1.0000e-010 5.0360e-004 1.8339e-006
7.9000e-004 -8.3055e+000 9.9632e-001 3.6802e-003 9.2749e-001 7.2510e-002 1.0000e-010 1.0000e-010 5.0997e-004 1.8838e-006
8.0000e-004 -8.3051e+000 9.9627e-001 3.7323e-003 9.2660e-001 7.3401e-002 1.0000e-010 1.0000e-010 5.1634e-004 1.9344e-006
8.1000e-004 -8.3047e+000 9.9622e-001 3.7845e-003 9.2571e-001 7.4291e-002 1.0000e-010 1.0000e-010 5.2271e-004 1.9857e-006
8.2000e-004 -8.3043e+000 9.9616e-001 3.8368e-003 9.2482e-001 7.5181e-002 1.0000e-010 1.0000e-010 5.2907e-004 2.0378e-006
8.3000e-004 -8.3039e+000 9.9611e-001 3.8893e-003 9.2393e-001 7.6070e-002 1.0000e-010 1.0000e-010 5.3544e-004 2.0906e-006
8.4000e-004 -8.3036e+000 9.9606e-001 3.9420e-003 9.2304e-001 7.6959e-002 1.0000e-010 1.0000e-010 5.4180e-004 2.1442e-006
8.5000e-004 -8.3032e+000 9.9601e-001 3.9948e-003 9.2215e-001 7.7847e-002 1.0000e-010 1.0000e-010 5.4815e-004 2.1986e-006
8.6000e-004 -8.3028e+000 9.9595e-001 4.0478e-003 9.2127e-001 7.8734e-002 1.0000e-010 1.0000e-010 5.5451e-004 2.2537e-006
8.7000e-004 -8.3024e+000 9.9590e-001 4.1009e-003 9.2038e-001 7.9621e-002 1.0000e-010 1.0000e-010 5.6086e-004 2.3095e-006
8.8000e-004 -8.3020e+000 9.9585e-001 4.1542e-003 9.1949e-001 8.0506e-002 1.0000e-010 1.0000e-010 5.6721e-004 2.3662e-006
8.9000e-004 -8.3016e+000 9.9579e-001 4.2077e-003 9.1861e-001 8.1392e-002 1.0000e-010 1.0000e-010 5.7356e-004 2.4236e-006
9.0000e-004 -8.3012e+000 9.9574e-001 4.2613e-003 9.1772e-001 8.2276e-002 1.0000e-010 1.0000e-010 5.7991e-004 2.4818e-006
9.1000e-004 -8.3008e+000 9.9568e-001 4.3151e-003 9.1684e-001 8.3160e-002 1.0000e-010 1.0000e-010 5.8625e-004 2.5407e-006
9.2000e-004 -8.3004e+000 9.9563e-001 4.3690e-003 9.1596e-001 8.4043e-002 1.0000e-010 1.0000e-010 5.9260e-004 2.6004e-006
9.3000e-004 -8.3001e+000 9.9558e-001 4.4231e-003 9.1507e-001 8.4926e-002 1.0000e-010 1.0000e-010 5.9894e-004 2.6610e-006
9.4000e-004 -8.2997e+000 9.9552e-001 4.4774e-003 9.1419e-001 8.5808e-002 1.0000e-010 1.0000e-010 6.0527e-004 2.7223e-006
9.5000e-004 -8.2993e+000 9.9547e-001 4.5319e-003 9.1331e-001 8.6689e-002 1.0000e-010 1.0000e-010 6.1161e-004 2.7843e-006
9.6000e-004 -8.2989e+000 9.9541e-001 4.5865e-003 9.1243e-001 8.7570e-002 1.0000e-010 1.0000e-010 6.1794e-004 2.8472e-006
9.7000e-004 -8.2985e+000 9.9536e-001 4.6412e-003 9.1155e-001 8.8449e-002 1.0000e-010 1.0000e-010 6.2427e-004 2.9109e-006
9.8000e-004 -8.2981e+000 9.9530e-001 4.6962e-003 9.1067e-001 8.9329e-002 1.0000e-010 1.0000e-010 6.3060e-004 2.9754e-006
9.9000e-004 -8.2977e+000 9.9525e-001 4.7513e-003 9.0979e-001 9.0207e-002 1.0000e-010 1.0000e-010 6.3693e-004 3.0407e-006
1.0000e-003 -8.2974e+000 9.9426e-001 5.7398e-003 9.0897e-001 9.1032e-002 6.4587e-004 7.0992e-007 6.4287e-004 3.7113e-006
1.0100e-003 -8.2974e+000 9.7912e-001 2.0883e-002 9.0897e-001 9.1032e-002 6.4421e-004 1.2376e-005 6.4287e-004 1.3711e-005
1.0200e-003 -8.2974e+000 9.6443e-001 3.5571e-002 9.0897e-001 9.1032e-002 6.4254e-004 2.4042e-005 6.4287e-004 2.3711e-005
1.0300e-003 -8.2974e+000 9.5017e-001 4.9826e-002 9.0897e-001 9.1032e-002 6.4087e-004 3.5709e-005 6.4287e-004 3.3711e-005
1.0400e-003 -8.2974e+000 9.3633e-001 6.3665e-002 9.0897e-001 9.1032e-002 6.3921e-004 4.7375e-005 6.4287e-004 4.3711e-005
1.0500e-003 -8.2974e+000 9.2289e-001 7.7107e-002 9.0897e-001 9.1032e-002 6.3754e-004 5.9041e-005 6.4287e-004 5.3711e-005
1.0600e-003 -8.2974e+000 9.0983e-001 9.0168e-002 9.0897e-001 9.1032e-002 6.3587e-004 7.0707e-005 6.4287e-004 6.3711e-005
1.0700e-003 -8.2974e+000 8.9713e-001 1.0287e-001 9.0897e-001 9.1032e-002 6.3421e-004 8.2373e-005 6.4287e-004 7.3711e-005
1.0800e-003 -8.2974e+000 8.8479e-001 1.1521e-001 9.0897e-001 9.1032e-002 6.3254e-004 9.4040e-005 6.4287e-004 8.3711e-005
1.0900e-003 -8.2974e+000 8.7278e-001 1.2722e-001 9.0897e-001 9.1032e-002 6.3088e-004 1.0571e-004 6.4287e-004 9.3711e-005
1.1000e-003 -8.2974e+000 8.6109e-001 1.3891e-001 9.0897e-001 9.1032e-002 6.2921e-004 1.1737e-004 6.4287e-004 1.0371e-004
1.1100e-003 -8.2974e+000 8.4970e-001 1.5030e-001 9.0897e-001 9.1032e-002 6.2754e-004 1.2904e-004 6.4287e-004 1.1371e-004
1.1200e-003 -8.2974e+000 8.3862e-001 1.6138e-001 9.0897e-001 9.1032e-002 6.2588e-004 1.4070e-004 6.4287e-004 1.2371e-004
1.1300e-003 -8.2974e+000 8.2782e-001 1.7218e-001 9.0897e-001 9.1032e-002 6.2421e-004 1.5237e-004 6.4287e-004 1.3371e-004
1.1400e-003 -8.2974e+000 8.1730e-001 1.8270e-001 9.0897e-001 9.1032e-002 6.2254e-004 1.6404e-004 6.4287e-004 1.4371e-004
1.1500e-003 -8.2974e+000 8.0704e-001 1.9296e-001 9.0897e-001 9.1032e-002 6.2088e-004 1.7570e-004 6.4287e-004 1.5371e-004
1.1600e-003 -8.2974e+000 7.9703e-001 2.0297e-001 9.0897e-001 9.1032e-002 6.1921e-004 1.8737e-004 6.4287e-004 1.6371e-004
1.1700e-003 -8.2974e+000 7.8727e-001 2.1273e-001 9.0897e-001 9.1032e-002 6.1755e-004 1.9904e-004 6.4287e-004 1.7371e-004
1.1800e-003 -8.2974e+000 7.7775e-001 2.2225e-001 9.0897e-001 9.1032e-002 6.1588e-004 2.1070e-004 6.4287e-004 1.8371e-004
1.1900e-003 -8.2974e+000 7.6845e-001 2.3155e-001 9.0897e-001 9.1032e-002 6.1421e-004 2.2237e-004 6.4287e-004 1.9371e-004
1.2000e-003 -8.2974e+000 7.5937e-001 2.4063e-001 9.0897e-001 9.1032e-002 6.1255e-004 2.3403e-004 6.4287e-004 2.0371e-004
1.2100e-003 -8.2974e+000 7.5051e-001 2.4949e-001 9.0897e-001 9.1032e-002 6.1088e-004 2.4570e-004 6.4287e-004 2.1371e-004
1.2200e-003 -8.2974e+000 7.4185e-001 2.5815e-001 9.0897e-001 9.1032e-002 6.0922e-004 2.5737e-004 6.4287e-004 2.2371e-004
1.2300e-003 -8.2974e+000 7.3338e-001 2.6662e-001 9.0897e-001 9.1032e-002 6.0755e-004 2.6903e-004 6.4287e-004 2.3371e-004
1.2400e-003 -8.2974e+000 7.2511e-001 2.7489e-001 9.0897e-001 9.1032e-002 6.0588e-004 2.8070e-004 6.4287e-004 2.4371e-004
1.2500e-003 -8.2974e+000 7.1702e-001 2.8298e-001 9.0897e-001 9.1032e-002 6.0422e-004 2.9236e-004 6.4287e-004 2.5371e-004
1.2600e-003 -8.2974e+000 7.0911e-001 2.9089e-001 9.0897e-001 9.1032e-002 6.0255e-004 3.0403e-004 6.4287e-004 2.6371e-004
1.2700e-003 -8.2974e+000 7.0138e-001 2.9862e-001 9.0897e-001 9.1032e-002 6.0088e-004 3.1570e-004 6.4287e-004 2.7371e-004
1.2800e-003 -8.2974e+000 6.9381e-001 3.0619e-001 9.0897e-001 9.1032e-002 5.9922e-004 3.2736e-004 6.4287e-004 2.8371e-004
1.2900e-003 -8.2974e+000 6.8640e-001 3.1360e-001 9.0897e-001 9.1032e-002 5.9755e-004 3.3903e-004 6.4287e-004 2.9371e-004
1.3000e-003 -8.2974e+000 6.7915e-001 3.2085e-001 9.0897e-001 9.1032e-002 5.9589e-004 3.5070e-004 6.4287e-004 3.0371e-004
1.3100e-003 -8.2974e+000 6.7205e-001 3.2795e-001 9.0897e-001 9.1032e-002 5.9422e-004 3.6236e-004 6.4287e-004 3.1371e-004
1.3200e-003 -8.2974e+000 6.6510e-001 3.3490e-001 9.0897e-001 9.1032e-002 5.9255e-004 3.7403e-004 6.4287e-004 3.2371e-004
1.3300e-003 -8.2974e+000 6.5829e-001 3.4171e-001 9.0897e-001 9.1032e-002 5.9089e-004 3.8569e-004 6.4287e-004 3.3371e-004
1.3400e-003 -8.2974e+000 6.5161e-001 3.4839e-001 9.0897e-001 9.1032e-002 5.8922e-004 3.9736e-004 6.4287e-004 3.4371e-004
1.3500e-003 -8.2974e+000 6.4508e-001 3.5492e-001 9.0897e-001 9.1032e-002 5.8755e-004 4.0903e-004 6.4287e-004 3.5371e-004
1.3600e-003 -8.2974e+000 6.3867e-001 3.6133e-001 9.0897e-001 9.1032e-002 5.8589e-004 4.2069e-004 6.4287e-004 3.6371e-004
1.3700e-003 -8.2974e+000 6.3238e-001 3.6762e-001 9.0897e-001 9.1032e-002 5.8422e-004 4.3236e-004 6.4287e-004 3.7371e-004
1.3800e-003 -8.2974e+000 6.2622e-001 3.7378e-001 9.0897e-001 9.1032e-002 5.8256e-004 4.4403e-004 6.4287e-004 3.8371e-004
1.3900e-003 -8.2974e+000 6.2018e-001 3.7982e-001 9.0897e-001 9.1032e-002 5.8089e-004 4.5569e-004 6.4287e-004 3.9371e-004
1.4000e-003 -8.2974e+000 6.1426e-001 3.8574e-001 9.0897e-001 9.1032e-002 5.7922e-004 4.6736e-004 6.4287e-004 4.0371e-004
1.4100e-003 -8.2974e+000 6.0844e-001 3.9156e-001 9.0897e-001 9.1032e-002 5.7756e-004 4.7902e-004 6.4287e-004 4.1371e-004
1.4200e-003 -8.2974e+000 6.0274e-001 3.9726e-001 9.0897e-001 9.1032e-002 5.7589e-004 4.9069e-004 6.4287e-004 4.2371e-004
1.4300e-003 -8.2974e+000 5.9714e-001 4.0286e-001 9.0897e-001 9.1032e-002 5.7422e-004 5.0236e-004 6.4287e-004 4.3371e-004
1.4400e-003 -8.2974e+000 5.9164e-001 4.0836e-001 9.0897e-001 9.1032e-002 5.7256e-004 5.1402e-004 6.4287e-004 4.4371e-004
1.4500e-003 -8.2974e+000 5.8625e-001 4.1375e-001 9.0897e-001 9.1032e-002 5.7089e-004 5.2569e-004 6.4287e-004 4.5371e-004
1.4600e-003 -8.2974e+000 5.8095e-001 4.1905e-001 9.0897e-001 9.1032e-002 5.6923e-004 5.3736e-004 6.4287e-004 4.6371e-004
1.4700e-003 -8.2974e+000 5.7575e-001 4.2425e-001 9.0897e-001 9.1032e-002 5.6756e-004 5.4902e-004 6.4287e-004 4.7371e-004
1.4800e-003 -8.2974e+000 5.7064e-001 4.2936e-001 9.0897e-001 9.1032e-002 5.6589e-004 5.6069e-004 6.4287e-004 4.8371e-004
1.4900e-003 -8.2974e+000 5.6562e-001 4.3438e-001 9.0897e-001 9.1032e-002 5.6423e-004 5.7235e-004 6.4287e-004 4.9371e-004
1.5000e-003 -8.2974e+000 5.6068e-001 4.3932e-001 9.0897e-001 9.1032e-002 5.6256e-004 5.8402e-004 6.4287e-004 5.0371e-004
1.5100e-003 -8.2974e+000 5.5584e-001 4.4416e-001 9.0897e-001 9.1032e-002 5.6090e-004 5.9569e-004 6.4287e-004 5.1371e-004
1.5200e-003 -8.2974e+000 5.5107e-001 4.4893e-001 9.0897e-001 9.1032e-002 5.5923e-004 6.0735e-004 6.4287e-004 5.2371e-004
1.5300e-003 -8.2974e+000 5.4639e-001 4.5361e-001 9.0897e-001 9.1032e-002 5.5756e-004 6.1902e-004 6.4287e-004 5.3371e-004
1.5400e-003 -8.2974e+000 5.4178e-001 4.5822e-001 9.0897e-001 9.1032e-002 5.5590e-004 6.3068e-004 6.4287e-004 5.4371e-004
1.5500e-003 -8.2974e+000 5.3726e-001 4.6274e-001 9.0897e-001 9.1032e-002 5.5423e-004 6.4235e-004 6.4287e-004 5.5371e-004
1.5600e-003 -8.2974e+000 5.3280e-001 4.6720e-001 9.0897e-001 9.1032e-002 5.5256e-004 6.5402e-004 6.4287e-004 5.6371e-004
1.5700e-003 -8.2974e+000 5.2842e-001 4.7158e-001 9.0897e-001 9.1032e-002 5.5090e-004 6.6568e-004 6.4287e-004 5.7371e-004
1.5800e-003 -8.2974e+000 5.2412e-001 4.7588e-001 9.0897e-001 9.1032e-002 5.4923e-004 6.7735e-004 6.4287e-004 5.8371e-004
1.5900e-003 -8.2974e+000 5.1988e-001 4.8012e-001 9.0897e-001 9.1032e-002 5.4757e-004 6.8902e-004 6.4287e-004 5.9371e-004
1.6000e-003 -8.2974e+000 5.1571e-001 4.8429e-001 9.0897e-001 9.1032e-002 5.4590e-004 7.0068e-004 6.4287e-004 6.0371e-004
1.6100e-003 -8.2974e+000 5.1160e-001 4.8840e-001 9.0897e-001 9.1032e-002 5.4423e-004 7.1235e-004 6.4287e-004 6.1371e-004
1.6200e-003 -8.2974e+000 5.0756e-001 4.9244e-001 9.0897e-001 9.1032e-002 5.4257e-004 7.2401e-004 6.4287e-004 6.2371e-004
1.6300e-003 -8.2974e+000 5.0359e-001 4.9641e-001 9.0897e-001 9.1032e-002 5.4090e-004 7.3568e-004 6.4287e-004 6.3371e-004
1.6400e-003 -8.2974e+000 4.9967e-001 5.0033e-001 9.0897e-001 9.1032e-002 5.3923e-004 7.4735e-004 6.4287e-004 6.4371e-004
1.6500e-003 -8.2974e+000 4.9582e-001 5.0418e-001 9.0897e-001 9.1032e-002 5.3757e-004 7.5901e-004 6.4287e-004 6.5371e-004
1.6600e-003 -8.2974e+000 4.9202e-001 5.0798e-001 9.0897e-001 9.1032e-002 5.3590e-004 7.7068e-004 6.4287e-004 6.6371e-004
1.6700e-003 -8.2974e+000 4.8829e-001 5.1171e-001 9.0897e-001 9.1032e-002 5.3424e-004 7.8235e-004 6.4287e-004 6.7371e-004
1.6800e-003 -8.2974e+000 4.8461e-001 5.1539e-001 9.0897e-001 9.1032e-002 5.3257e-004 7.9401e-004 6.4287e-004 6.8371e-004
1.6900e-003 -8.2974e+000 4.8098e-001 5.1902e-001 9.0897e-001 9.1032e-002 5.3090e-004 8.0568e-004 6.4287e-004 6.9371e-004
1.7000e-003 -8.2974e+000 4.7741e-001 5.2259e-001 9.0897e-001 9.1032e-002 5.2924e-004 8.1734e-004 6.4287e-004 7.0371e-004
1.7100e-003 -8.2974e+000 4.7389e-001 5.2611e-001 9.0897e-001 9.1032e-002 5.2757e-004 8.2901e-004 6.4287e-004 7.1371e-004
1.7200e-003 -8.2974e+000 4.7042e-001 5.2958e-001 9.0897e-001 9.1032e-002 5.2591e-004 8.4068e-004 6.4287e-004 7.2371e-004
1.7300e-003 -8.2974e+000 4.6700e-001 5.3300e-001 9.0897e-001 9.1032e-002 5.2424e-004 8.5234e-004 6.4287e-004 7.3371e-004
1.7400e-003 -8.2974e+000 4.6364e-001 5.3636e-001 9.0897e-001 9.1032e-002 5.2257e-004 8.6401e-004 6.4287e-004 7.4371e-004
1.7500e-003 -8.2974e+000 4.6032e-001 5.3968e-001 9.0897e-001 9.1032e-002 5.2091e-004 8.7568e-004 6.4287e-004 7.5371e-004
1.7600e-003 -8.2974e+000 4.5704e-001 5.4296e-001 9.0897e-001 9.1032e-002 5.1924e-004 8.8734e-004 6.4287e-004 7.6371e-004
1.7700e-003 -8.2974e+000 4.5382e-001 5.4618e-001 9.0897e-001 9.1032e-002 5.1757e-004 8.9901e-004 6.4287e-004 7.7371e-004
1.7800e-003 -8.2974e+000 4.5064e-001 5.4936e-001 9.0897e-001 9.1032e-002 5.1591e-004 9.1067e-004 6.4287e-004 7.8371e-004
1.7900e-003 -8.2974e+000 4.4750e-001 5.5250e-001 9.0897e-001 9.1032e-002 5.1424e-004 9.2234e-004 6.4287e-004 7.9371e-004
1.8000e-003 -8.2974e+000 4.4441e-001 5.5559e-001 9.0897e-001 9.1032e-002 5.1258e-004 9.3401e-004 6.4287e-004 8.0371e-004
1.8100e-003 -8.2974e+000 4.4136e-001 5.5864e-001 9.0897e-001 9.1032e-002 5.1091e-004 9.4567e-004 6.4287e-004 8.1371e-004
1.8200e-003 -8.2974e+000 4.3835e-001 5.6165e-001 9.0897e-001 9.1032e-002 5.0924e-004 9.5734e-004 6.4287e-004 8.2371e-004
1.8300e-003 -8.2974e+000 4.3538e-001 5.6462e-001 9.0897e-001 9.1032e-002 5.0758e-004 9.6900e-004 6.4287e-004 8.3371e-004
1.8400e-003 -8.2974e+000 4.3245e-001 5.6755e-001 9.0897e-001 9.1032e-002 5.0591e-004 9.8067e-004 6.4287e-004 8.4371e-004
1.8500e-003 -8.2974e+000 4.2956e-001 5.7044e-001 9.0897e-001 9.1032e-002 5.0424e-004 9.9234e-004 6.4287e-004 8.5371e-004
1.8600e-003 -8.2974e+000 4.2671e-001 5.7329e-001 9.0897e-001 9.1032e-002 5.0258e-004 1.0040e-003 6.4287e-004 8.6371e-004
1.8700e-003 -8.2974e+000 4.2389e-001 5.7611e-001 9.0897e-001 9.1032e-002 5.0091e-004 1.0157e-003 6.4287e-004 8.7371e-004
1.8800e-003 -8.2974e+000 4.2112e-001 5.7888e-001 9.0897e-001 9.1032e-002 4.9925e-004 1.0273e-003 6.4287e-004 8.8371e-004
1.8900e-003 -8.2974e+000 4.1838e-001 5.8162e-001 9.0897e-001 9.1032e-002 4.9758e-004 1.0390e-003 6.4287e-004 8.9371e-004
1.9000e-003 -8.2974e+000 4.1567e-001 5.8433e-001 9.0897e-001 9.1032e-002 4.9591e-004 1.0507e-003 6.4287e-004 9.0371e-004
1.9100e-003 -8.2974e+000 4.1300e-001 5.8700e-001 9.0897e-001 9.1032e-002 4.9425e-004 1.0623e-003 6.4287e-004 9.1371e-004
1.9200e-003 -8.2974e+000 4.1037e-001 5.8963e-001 9.0897e-001 9.1032e-002 4.9258e-004 1.0740e-003 6.4287e-004 9.2371e-004
1.9300e-003 -8.2974e+000 4.0776e-001 5.9224e-001 9.0897e-001 9.1032e-002 4.9091e-004 1.0857e-003 6.4287e-004 9.3371e-004
1.9400e-003 -8.2974e+000 4.0519e-001 5.9481e-001 9.0897e-001 9.1032e-002 4.8925e-004 1.0973e-003 6.4287e-004 9.4371e-004
1.9500e-003 -8.2974e+000 4.0265e-001 5.9735e-001 9.0897e-001 9.1032e-002 4.8758e-004 1.1090e-003 6.4287e-004 9.5371e-004
1.9600e-003 -8.2974e+000 4.0015e-001 5.9985e-001 9.0897e-001 9.1032e-002 4.8592e-004 1.1207e-003 6.4287e-004 9.6371e-004
1.9700e-003 -8.2974e+000 3.9767e-001 6.0233e-001 9.0897e-001 9.1032e-002 4.8425e-004 1.1323e-003 6.4287e-004 9.7371e-004
1.9800e-003 -8.2974e+000 3.9523e-001 6.0477e-001 9.0897e-001 9.1032e-002 4.8258e-004 1.1440e-003 6.4287e-004 9.8371e-004
1.9900e-003 -8.2974e+000 3.9281e-001 6.0719e-001 9.0897e-001 9.1032e-002 4.8092e-004 1.1557e-003 6.4287e-004 9.9371e-004
2.0000e-003 -8.2974e+000 3.9043e-001 6.0957e-001 9.0897e-001 9.1032e-002 4.7925e-004 1.1673e-003 6.4287e-004 1.0037e-003
2.0100e-003 -8.2974e+000 3.8807e-001 6.1193e-001 9.0897e-001 9.1032e-002 4.7759e-004 1.1790e-003 6.4287e-004 1.0137e-003
2.0200e-003 -8.2974e+000 3.8574e-001 6.1426e-001 9.0897e-001 9.1032e-002 4.7592e-004 1.1907e-003 6.4287e-004 1.0237e-003
2.0300e-003 -8.2974e+000 3.8344e-001 6.1656e-001 9.0897e-001 9.1032e-002 4.7425e-004 1.2023e-003 6.4287e-004 1.0337e-003
2.0400e-003 -8.2974e+000 3.8117e-001 6.1883e-001 9.0897e-001 9.1032e-002 4.7259e-004 1.2140e-003 6.4287e-004 1.0437e-003
2.0500e-003 -8.2974e+000 3.7892e-001 6.2108e-001 9.0897e-001 9.1032e-002 4.7092e-004 1.2257e-003 6.4287e-004 1.0537e-003
2.0600e-003 -8.2974e+000 3.7670e-001 6.2330e-001 9.0897e-001 9.1032e-002 4.6925e-004 1.2373e-003 6.4287e-004 1.0637e-003
2.0700e-003 -8.2974e+000 3.7451e-001 6.2549e-001 9.0897e-001 9.1032e-002 4.6759e-004 1.2490e-003 6.4287e-004 1.0737e-003
2.0800e-003 -8.2974e+000 3.7234e-001 6.2766e-001 9.0897e-001 9.1032e-002 4.6592e-004 1.2607e-003 6.4287e-004 1.0837e-003
2.0900e-003 -8.2974e+000 3.7019e-001 6.2981e-001 9.0897e-001 9.1032e-002 4.6426e-004 1.2723e-003 6.4287e-004 1.0937e-003
2.1000e-003 -8.2974e+000 3.6807e-001 6.3193e-001 9.0897e-001 9.1032e-002 4.6259e-004 1.2840e-003 6.4287e-004 1.1037e-003
2.1100e-003 -8.2974e+000 3.6598e-001 6.3402e-001 9.0897e-001 9.1032e-002 4.6092e-004 1.2957e-003 6.4287e-004 1.1137e-003
2.1200e-003 -8.2974e+000 3.6391e-001 6.3609e-001 9.0897e-001 9.1032e-002 4.5926e-004 1.3073e-003 6.4287e-004 1.1237e-003
2.1300e-003 -8.2974e+000 3.6186e-001 6.3814e-001 9.0897e-001 9.1032e-002 4.5759e-004 1.3190e-003 6.4287e-004 1.1337e-003
2.1400e-003 -8.2974e+000 3.5983e-001 6.4017e-001 9.0897e-001 9.1032e-002 4.5592e-004 1.3307e-003 6.4287e-004 1.1437e-003
2.1500e-003 -8.2974e+000 3.5783e-001 6.4217e-001 9.0897e-001 9.1032e-002 4.5426e-004 1.3423e-003 6.4287e-004 1.1537e-003
2.1600e-003 -8.2974e+000 3.5585e-001 6.4415e-001 9.0897e-001 9.1032e-002 4.5259e-004 1.3540e-003 6.4287e-004 1.1637e-003
2.1700e-003 -8.2974e+000 3.5389e-001 6.4611e-001 9.0897e-001 9.1032e-002 4.5093e-004 1.3657e-003 6.4287e-004 1.1737e-003
2.1800e-003 -8.2974e+000 3.5195e-001 6.4805e-001 9.0897e-001 9.1032e-002 4.4926e-004 1.3773e-003 6.4287e-004 1.1837e-003
2.1900e-003 -8.2974e+000 3.5004e-001 6.4996e-001 9.0897e-001 9.1032e-002 4.4759e-004 1.3890e-003 6.4287e-004 1.1937e-003
2.2000e-003 -8.2974e+000 3.4814e-001 6.5186e-001 9.0897e-001 9.1032e-002 4.4593e-004 1.4007e-003 6.4287e-004 1.2037e-003
2.2100e-003 -8.2974e+000 3.4627e-001 6.5373e-001 9.0897e-001 9.1032e-002 4.4426e-004 1.4123e-003 6.4287e-004 1.2137e-003
2.2200e-003 -8.2974e+000 3.4441e-001 6.5559e-001 9.0897e-001 9.1032e-002 4.4260e-004 1.4240e-003 6.4287e-004 1.2237e-003
2.2300e-003 -8.2974e+000 3.4258e-001 6.5742e-001 9.0897e-001 9.1032e-002 4.4093e-004 1.4357e-003 6.4287e-004 1.2337e-003
2.2400e-003 -8.2974e+000 3.4076e-001 6.5924e-001 9.0897e-001 9.1032e-002 4.3926e-004 1.4473e-003 6.4287e-004 1.2437e-003
2.2500e-003 -8.2974e+000 3.3896e-001 6.6104e-001 9.0897e-001 9.1032e-002 4.3760e-004 1.4590e-003 6.4287e-004 1.2537e-003
2.2600e-003 -8.2974e+000 3.3718e-001 6.6282e-001 9.0897e-001 9.1032e-002 4.3593e-004 1.4707e-003 6.4287e-004 1.2637e-003
2.2700e-003 -8.2974e+000 3.3543e-001 6.6457e-001 9.0897e-001 9.1032e-002 4.3426e-004 1.4823e-003 6.4287e-004 1.2737e-003
2.2800e-003 -8.2974e+000 3.3368e-001 6.6632e-001 9.0897e-001 9.1032e-002 4.3260e-004 1.4940e-003 6.4287e-004 1.2837e-003
2.2900e-003 -8.2974e+000 3.3196e-001 6.6804e-001 9.0897e-001 9.1032e-002 4.3093e-004 1.5056e-003 6.4287e-004 1.2937e-003
2.3000e-003 -8.2974e+000 3.3026e-001 6.6974e-001 9.0897e-001 9.1032e-002 4.2927e-004 1.5173e-003 6.4287e-004 1.3037e-003
2.3100e-003 -8.2974e+000 3.2857e-001 6.7143e-001 9.0897e-001 9.1032e-002 4.2760e-004 1.5290e-003 6.4287e-004 1.3137e-003
2.3200e-003 -8.2974e+000 3.2690e-001 6.7310e-001 9.0897e-001 9.1032e-002 4.2593e-004 1.5406e-003 6.4287e-004 1.3237e-003
2.3300e-003 -8.2974e+000 3.2524e-001 6.7476e-001 9.0897e-001 9.1032e-002 4.2427e-004 1.5523e-003 6.4287e-004 1.3337e-003
2.3400e-003 -8.2974e+000 3.2361e-001 6.7639e-001 9.0897e-001 9.1032e-002 4.2260e-004 1.5640e-003 6.4287e-004 1.3437e-003
2.3500e-003 -8.2974e+000 3.2199e-001 6.7801e-001 9.0897e-001 9.1032e-002 4.2093e-004 1.5756e-003 6.4287e-004 1.3537e-003
2.3600e-003 -8.2974e+000 3.2038e-001 6.7962e-001 9.0897e-001 9.1032e-002 4.1927e-004 1.5873e-003 6.4287e-004 1.3637e-003
2.3700e-003 -8.2974e+000 3.1879e-001 6.8121e-001 9.0897e-001 9.1032e-002 4.1760e-004 1.5990e-003 6.4287e-004 1.3737e-003
2.3800e-003 -8.2974e+000 3.1722e-001 6.8278e-001 9.0897e-001 9.1032e-002 4.1594e-004 1.6106e-003 6.4287e-004 1.3837e-003
2.3900e-003 -8.2974e+000 3.1566e-001 6.8434e-001 9.0897e-001 9.1032e-002 4.1427e-004 1.6223e-003 6.4287e-004 1.3937e-003
2.4000e-003 -8.2974e+000 3.1412e-001 6.8588e-001 9.0897e-001 9.1032e-002 4.1260e-004 1.6340e-003 6.4287e-004 1.4037e-003
2.4100e-003 -8.2974e+000 3.1259e-001 6.8741e-001 9.0897e-001 9.1032e-002 4.1094e-004 1.6456e-003 6.4287e-004 1.4137e-003
2.4200e-003 -8.2974e+000 3.1108e-001 6.8892e-001 9.0897e-001 9.1032e-002 4.0927e-004 1.6573e-003 6.4287e-004 1.4237e-003
2.4300e-003 -8.2974e+000 3.0958e-001 6.9042e-001 9.0897e-001 9.1032e-002 4.0760e-004 1.6690e-003 6.4287e-004 1.4337e-003
2.4400e-003 -8.2974e+000 3.0810e-001 6.9190e-001 9.0897e-001 9.1032e-002 4.0594e-004 1.6806e-003 6.4287e-004 1.4437e-003
2.4500e-003 -8.2974e+000 3.0663e-001 6.9337e-001 9.0897e-001 9.1032e-002 4.0427e-004 1.6923e-003 6.4287e-004 1.4537e-003
2.4600e-003 -8.2974e+000 3.0517e-001 6.9483e-001 9.0897e-001 9.1032e-002 4.0261e-004 1.7040e-003 6.4287e-004 1.4637e-003
2.4700e-003 -8.2974e+000 3.0373e-001 6.9627e-001 9.0897e-001 9.1032e-002 4.0094e-004 1.7156e-003 6.4287e-004 1.4737e-003
2.4800e-003 -8.2974e+000 3.0230e-001 6.9770e-001 9.0897e-001 9.1032e-002 3.9927e-004 1.7273e-003 6.4287e-004 1.4837e-003
2.4900e-003 -8.2974e+000 3.0089e-001 6.9911e-001 9.0897e-001 9.1032e-002 3.9761e-004 1.7390e-003 6.4287e-004 1.4937e-003
2.5000e-003 -8.2974e+000 2.9949e-001 7.0051e-001 9.0897e-001 9.1032e-002 3.9594e-004 1.7506e-003 6.4287e-004 1.5037e-003
2.5100e-003 -8.2974e+000 2.9810e-001 7.0190e-001 9.0897e-001 9.1032e-002 3.9428e-004 1.7623e-003 6.4287e-004 1.5137e-003
2.5200e-003 -8.2974e+000 2.9672e-001 7.0328e-001 9.0897e-001 9.1032e-002 3.9261e-004 1.7740e-003 6.4287e-004 1.5237e-003
2.5300e-003 -8.2974e+000 2.9536e-001 7.0464e-001 9.0897e-001 9.1032e-002 3.9094e-004 1.7856e-003 6.4287e-004 1.5337e-003
2.5400e-003 -8.2974e+000 2.9401e-001 7.0599e-001 9.0897e-001 9.1032e-002 3.8928e-004 1.7973e-003 6.4287e-004 1.5437e-003
2.5500e-003 -8.2974e+000 2.9267e-001 7.0733e-001 9.0897e-001 9.1032e-002 3.8761e-004 1.8090e-003 6.4287e-004 1.5537e-003
2.5600e-003 -8.2974e+000 2.9134e-001 7.0866e-001 9.0897e-001 9.1032e-002 3.8594e-004 1.8206e-003 6.4287e-004 1.5637e-003
2.5700e-003 -8.2974e+000 2.9003e-001 7.0997e-001 9.0897e-001 9.1032e-002 3.8428e-004 1.8323e-003 6.4287e-004 1.5737e-003
2.5800e-003 -8.2974e+000 2.8873e-001 7.1127e-001 9.0897e-001 9.1032e-002 3.8261e-004 1.8440e-003 6.4287e-004 1.5837e-003
2.5900e-003 -8.2974e+000 2.8743e-001 7.1257e-001 9.0897e-001 9.1032e-002 3.8095e-004 1.8556e-003 6.4287e-004 1.5937e-003
2.6000e-003 -8.2974e+000 2.8615e-001 7.1385e-001 9.0897e-001 9.1032e-002 3.7928e-004 1.8673e-003 6.4287e-004 1.6037e-003
2.6100e-003 -8.2974e+000 2.8489e-001 7.1511e-001 9.0897e-001 9.1032e-002 3.7761e-004 1.8790e-003 6.4287e-004 1.6137e-003
2.6200e-003 -8.2974e+000 2.8363e-001 7.1637e-001 9.0897e-001 9.1032e-002 3.7595e-004 1.8906e-003 6.4287e-004 1.6237e-003
2.6300e-003 -8.2974e+000 2.8238e-001 7.1762e-001 9.0897e-001 9.1032e-002 3.7428e-004 1.9023e-003 6.4287e-004 1.6337e-003
2.6400e-003 -8.2974e+000 2.8115e-001 7.1885e-001 9.0897e-001 9.1032e-002 3.7261e-004 1.9140e-003 6.4287e-004 1.6437e-003
2.6500e-003 -8.2974e+000 2.7992e-001 7.2008e-001 9.0897e-001 9.1032e-002 3.7095e-004 1.9256e-003 6.4287e-004 1.6537e-003
2.6600e-003 -8.2974e+000 2.7871e-001 7.2129e-001 9.0897e-001 9.1032e-002 3.6928e-004 1.9373e-003 6.4287e-004 1.6637e-003
2.6700e-003 -8.2974e+000 2.7751e-001 7.2249e-001 9.0897e-001 9.1032e-002 3.6762e-004 1.9490e-003 6.4287e-004 1.6737e-003
2.6800e-003 -8.2974e+000 2.7632e-001 7.2368e-001 9.0897e-001 9.1032e-002 3.6595e-004 1.9606e-003 6.4287e-004 1.6837e-003
2.6900e-003 -8.2974e+000 2.7513e-001 7.2487e-001 9.0897e-001 9.1032e-002 3.6428e-004 1.9723e-003 6.4287e-004 1.6937e-003
2.7000e-003 -8.2974e+000 2.7396e-001 7.2604e-001 9.0897e-001 9.1032e-002 3.6262e-004 1.9840e-003 6.4287e-004 1.7037e-003
2.7100e-003 -8.2974e+000 2.7280e-001 7.2720e-001 9.0897e-001 9.1032e-002 3.6095e-004 1.9956e-003 6.4287e-004 1.7137e-003
2.7200e-003 -8.2974e+000 2.7165e-001 7.2835e-001 9.0897e-001 9.1032e-002 3.5928e-004 2.0073e-003 6.4287e-004 1.7237e-003
2.7300e-003 -8.2974e+000 2.7050e-001 7.2950e-001 9.0897e-001 9.1032e-002 3.5762e-004 2.0190e-003 6.4287e-004 1.7337e-003
2.7400e-003 -8.2974e+000 2.6937e-001 7.3063e-001 9.0897e-001 9.1032e-002 3.5595e-004 2.0306e-003 6.4287e-004 1.7437e-003
2.7500e-003 -8.2974e+000 2.6824e-001 7.3176e-001 9.0897e-001 9.1032e-002 3.5429e-004 2.0423e-003 6.4287e-004 1.7537e-003
2.7600e-003 -8.2974e+000 2.6713e-001 7.3287e-001 9.0897e-001 9.1032e-002 3.5262e-004 2.0540e-003 6.4287e-004 1.7637e-003
2.7700e-003 -8.2974e+000 2.6602e-001 7.3398e-001 9.0897e-001 9.1032e-002 3.5095e-004 2.0656e-003 6.4287e-004 1.7737e-003
2.7800e-003 -8.2974e+000 2.6493e-001 7.3507e-001 9.0897e-001 9.1032e-002 3.4929e-004 2.0773e-003 6.4287e-004 1.7837e-003
2.7900e-003 -8.2974e+000 2.6384e-001 7.3616e-001 9.0897e-001 9.1032e-002 3.4762e-004 2.0890e-003 6.4287e-004 1.7937e-003
2.8000e-003 -8.2974e+000 2.6276e-001 7.3724e-001 9.0897e-001 9.1032e-002 3.4596e-004 2.1006e-003 6.4287e-004 1.8037e-003
2.8100e-003 -8.2974e+000 2.6169e-001 7.3831e-001 9.0897e-001 9.1032e-002 3.4429e-004 2.1123e-003 6.4287e-004 1.8137e-003
2.8200e-003 -8.2974e+000 2.6063e-001 7.3937e-001 9.0897e-001 9.1032e-002 3.4262e-004 2.1240e-003 6.4287e-004 1.8237e-003
2.8300e-003 -8.2974e+000 2.5958e-001 7.4042e-001 9.0897e-001 9.1032e-002 3.4096e-004 2.1356e-003 6.4287e-004 1.8337e-003
2.8400e-003 -8.2974e+000 2.5854e-001 7.4146e-001 9.0897e-001 9.1032e-002 3.3929e-004 2.1473e-003 6.4287e-004 1.8437e-003
2.8500e-003 -8.2974e+000 2.5750e-001 7.4250e-001 9.0897e-001 9.1032e-002 3.3762e-004 2.1590e-003 6.4287e-004 1.8537e-003
2.8600e-003 -8.2974e+000 2.5647e-001 7.4353e-001 9.0897e-001 9.1032e-002 3.3596e-004 2.1706e-003 6.4287e-004 1.8637e-003
2.8700e-003 -8.2974e+000 2.5545e-001 7.4455e-001 9.0897e-001 9.1032e-002 3.3429e-004 2.1823e-003 6.4287e-004 1.8737e-003
2.8800e-003 -8.2974e+000 2.5444e-001 7.4556e-001 9.0897e-001 9.1032e-002 3.3263e-004 2.1940e-003 6.4287e-004 1.8837e-003
2.8900e-003 -8.2974e+000 2.5344e-001 7.4656e-001 9.0897e-001 9.1032e-002 3.3096e-004 2.2056e-003 6.4287e-004 1.8937e-003
2.9000e-003 -8.2974e+000 2.5244e-001 7.4756e-001 9.0897e-001 9.1032e-002 3.2929e-004 2.2173e-003 6.4287e-004 1.9037e-003
2.9100e-003 -8.2974e+000 2.5146e-001 7.4854e-001 9.0897e-001 9.1032e-002 3.2763e-004 2.2290e-003 6.4287e-004 1.9137e-003
2.9200e-003 -8.2974e+000 2.5048e-001 7.4952e-001 9.0897e-001 9.1032e-002 3.2596e-004 2.2406e-003 6.4287e-004 1.9237e-003
2.9300e-003 -8.2974e+000 2.4951e-001 7.5049e-001 9.0897e-001 9.1032e-002 3.2429e-004 2.2523e-003 6.4287e-004 1.9337e-003
2.9400e-003 -8.2974e+000 2.4854e-001 7.5146e-001 9.0897e-001 9.1032e-002 3.2263e-004 2.2640e-003 6.4287e-004 1.9437e-003
2.9500e-003 -8.2974e+000 2.4758e-001 7.5242e-001 9.0897e-001 9.1032e-002 3.2096e-004 2.2756e-003 6.4287e-004 1.9537e-003
2.9600e-003 -8.2974e+000 2.4663e-001 7.5337e-001 9.0897e-001 9.1032e-002 3.1930e-004 2.2873e-003 6.4287e-004 1.9637e-003
2.9700e-003 -8.2974e+000 2.4569e-001 7.5431e-001 9.0897e-001 9.1032e-002 3.1763e-004 2.2990e-003 6.4287e-004 1.9737e-003
2.9800e-003 -8.2974e+000 2.4476e-001 7.5524e-001 9.0897e-001 9.1032e-002 3.1596e-004 2.3106e-003 6.4287e-004 1.9837e-003
2.9900e-003 -8.2974e+000 2.4383e-001 7.5617e-001 9.0897e-001 9.1032e-002 3.1430e-004 2.3223e-003 6.4287e-004 1.9937e-003
3.0000e-003 -8.2974e+000 2.4291e-001 7.5709e-001 9.0897e-001 9.1032e-002 3.1263e-004 2.3340e-003 6.4287e-004 2.0037e-003
3.0100e-003 -8.2974e+000 2.4199e-001 7.5801e-001 9.0897e-001 9.1032e-002 3.1097e-004 2.3456e-003 6.4287e-004 2.0137e-003
3.0200e-003 -8.2974e+000 2.4108e-001 7.5892e-001 9.0897e-001 9.1032e-002 3.0930e-004 2.3573e-003 6.4287e-004 2.0237e-003
3.0300e-003 -8.2974e+000 2.4018e-001 7.5982e-001 9.0897e-001 9.1032e-002 3.0763e-004 2.3689e-003 6.4287e-004 2.0337e-003
3.0400e-003 -8.2974e+000 2.3929e-001 7.6071e-001 9.0897e-001 9.1032e-002 3.0597e-004 2.3806e-003 6.4287e-004 2.0437e-003
3.0500e-003 -8.2974e+000 2.3840e-001 7.6160e-001 9.0897e-001 9.1032e-002 3.0430e-004 2.3923e-003 6.4287e-004 2.0537e-003
3.0600e-003 -8.2974e+000 2.3752e-001 7.6248e-001 9.0897e-001 9.1032e-002 3.0263e-004 2.4039e-003 6.4287e-004 2.0637e-003
3.0700e-003 -8.2974e+000 2.3665e-001 7.6335e-001 9.0897e-001 9.1032e-002 3.0097e-004 2.4156e-003 6.4287e-004 2.0737e-003
3.0800e-003 -8.2974e+000 2.3578e-001 7.6422e-001 9.0897e-001 9.1032e-002 2.9930e-004 2.4273e-003 6.4287e-004 2.0837e-003
3.0900e-003 -8.2974e+000 2.3492e-001 7.6508e-001 9.0897e-001 9.1032e-002 2.9764e-004 2.4389e-003 6.4287e-004 2.0937e-003
3.1000e-003 -8.2974e+000 2.3406e-001 7.6594e-001 9.0897e-001 9.1032e-002 2.9597e-004 2.4506e-003 6.4287e-004 2.1037e-003
3.1100e-003 -8.2974e+000 2.3321e-001 7.6679e-001 9.0897e-001 9.1032e-002 2.9430e-004 2.4623e-003 6.4287e-004 2.1137e-003
3.1200e-003 -8.2974e+000 2.3237e-001 7.6763e-001 9.0897e-001 9.1032e-002 2.9264e-004 2.4739e-003 6.4287e-004 2.1237e-003
3.1300e-003 -8.2974e+000 2.3153e-001 7.6847e-001 9.0897e-001 9.1032e-002 2.9097e-004 2.4856e-003 6.4287e-004 2.1337e-003
3.1400e-003 -8.2974e+000 2.3070e-001 7.6930e-001 9.0897e-001 9.1032e-002 2.8930e-004 2.4973e-003 6.4287e-004 2.1437e-003
3.1500e-003 -8.2974e+000 2.2988e-001 7.7012e-001 9.0897e-001 9.1032e-002 2.8764e-004 2.5089e-003 6.4287e-004 2.1537e-003
3.1600e-003 -8.2974e+000 2.2906e-001 7.7094e-001 9.0897e-001 9.1032e-002 2.8597e-004 2.5206e-003 6.4287e-004 2.1637e-003
3.1700e-003 -8.2974e+000 2.2824e-001 7.7176e-001 9.0897e-001 9.1032e-002 2.8431e-004 2.5323e-003 6.4287e-004 2.1737e-003
3.1800e-003 -8.2974e+000 2.2744e-001 7.7256e-001 9.0897e-001 9.1032e-002 2.8264e-004 2.5439e-003 6.4287e-004 2.1837e-003
3.1900e-003 -8.2974e+000 2.2664e-001 7.7336e-001 9.0897e-001 9.1032e-002 2.8097e-004 2.5556e-003 6.4287e-004 2.1937e-003
3.2000e-003 -8.2974e+000 2.2584e-001 7.7416e-001 9.0897e-001 9.1032e-002 2.7931e-004 2.5673e-003 6.4287e-004 2.2037e-003
3.2100e-003 -8.2974e+000 2.2505e-001 7.7495e-001 9.0897e-001 9.1032e-002 2.7764e-004 2.5789e-003 6.4287e-004 2.2137e-003
3.2200e-003 -8.2974e+000 2.2426e-001 7.7574e-001 9.0897e-001 9.1032e-002 2.7597e-004 2.5906e-003 6.4287e-004 2.2237e-003
3.2300e-003 -8.2974e+000 2.2348e-001 7.7652e-001 9.0897e-001 9.1032e-002 2.7431e-004 2.6023e-003 6.4287e-004 2.2337e-003
3.2400e-003 -8.2974e+000 2.2271e-001 7.7729e-001 9.0897e-001 9.1032e-002 2.7264e-004 2.6139e-003 6.4287e-004 2.2437e-003
3.2500e-003 -8.2974e+000 2.2194e-001 7.7806e-001 9.0897e-001 9.1032e-002 2.7098e-004 2.6256e-003 6.4287e-004 2.2537e-003
3.2600e-003 -8.2974e+000 2.2118e-001 7.7882e-001 9.0897e-001 9.1032e-002 2.6931e-004 2.6373e-003 6.4287e-004 2.2637e-003
3.2700e-003 -8.2974e+000 2.2042e-001 7.7958e-001 9.0897e-001 9.1032e-002 2.6764e-004 2.6489e-003 6.4287e-004 2.2737e-003
3.2800e-003 -8.2974e+000 2.1967e-001 7.8033e-001 9.0897e-001 9.1032e-002 2.6598e-004 2.6606e-003 6.4287e-004 2.2837e-003
3.2900e-003 -8.2974e+000 2.1892e-001 7.8108e-001 9.0897e-001 9.1032e-002 2.6431e-004 2.6723e-003 6.4287e-004 2.2937e-003
3.3000e-003 -8.2974e+000 2.1817e-001 7.8183e-001 9.0897e-001 9.1032e-002 2.6265e-004 2.6839e-003 6.4287e-004 2.3037e-003
3.3100e-003 -8.2974e+000 2.1744e-001 7.8256e-001 9.0897e-001 9.1032e-002 2.6098e-004 2.6956e-003 6.4287e-004 2.3137e-003
3.3200e-003 -8.2974e+000 2.1670e-001 7.8330e-001 9.0897e-001 9.1032e-002 2.5931e-004 2.7073e-003 6.4287e-004 2.3237e-003
3.3300e-003 -8.2974e+000 2.1598e-001 7.8402e-001 9.0897e-001 9.1032e-002 2.5765e-004 2.7189e-003 6.4287e-004 2.3337e-003
3.3400e-003 -8.2974e+000 2.1525e-001 7.8475e-001 9.0897e-001 9.1032e-002 2.5598e-004 2.7306e-003 6.4287e-004 2.3437e-003
3.3500e-003 -8.2974e+000 2.1453e-001 7.8547e-001 9.0897e-001 9.1032e-002 2.5431e-004 2.7423e-003 6.4287e-004 2.3537e-003
3.3600e-003 -8.2974e+000 2.1382e-001 7.8618e-001 9.0897e-001 9.1032e-002 2.5265e-004 2.7539e-003 6.4287e-004 2.3637e-003
3.3700e-003 -8.2974e+000 2.1311e-001 7.8689e-001 9.0897e-001 9.1032e-002 2.5098e-004 2.7656e-003 6.4287e-004 2.3737e-003
3.3800e-003 -8.2974e+000 2.1241e-001 7.8759e-001 9.0897e-001 9.1032e-002 2.4932e-004 2.7773e-003 6.4287e-004 2.3837e-003
3.3900e-003 -8.2974e+000 2.1171e-001 7.8829e-001 9.0897e-001 9.1032e-002 2.4765e-004 2.7889e-003 6.4287e-004 2.3937e-003
3.4000e-003 -8.2974e+000 2.1101e-001 7.8899e-001 9.0897e-001 9.1032e-002 2.4598e-004 2.8006e-003 6.4287e-004 2.4037e-003
3.4100e-003 -8.2974e+000 2.1032e-001 7.8968e-001 9.0897e-001 9.1032e-002 2.4432e-004 2.8123e-003 6.4287e-004 2.4137e-003
3.4200e-003 -8.2974e+000 2.0964e-001 7.9036e-001 9.0897e-001 9.1032e-002 2.4265e-004 2.8239e-003 6.4287e-004 2.4237e-003
3.4300e-003 -8.2974e+000 2.0896e-001 7.9104e-001 9.0897e-001 9.1032e-002 2.4098e-004 2.8356e-003 6.4287e-004 2.4337e-003
3.4400e-003 -8.2974e+000 2.0828e-001 7.9172e-001 9.0897e-001 9.1032e-002 2.3932e-004 2.8473e-003 6.4287e-004 2.4437e-003
3.4500e-003 -8.2974e+000 2.0761e-001 7.9239e-001 9.0897e-001 9.1032e-002 2.3765e-004 2.8589e-003 6.4287e-004 2.4537e-003
3.4600e-003 -8.2974e+000 2.0694e-001 7.9306e-001 9.0897e-001 9.1032e-002 2.3599e-004 2.8706e-003 6.4287e-004 2.4637e-003
3.4700e-003 -8.2974e+000 2.0627e-001 7.9373e-001 9.0897e-001 9.1032e-002 2.3432e-004 2.8823e-003 6.4287e-004 2.4737e-003
3.4800e-003 -8.2974e+000 2.0561e-001 7.9439e-001 9.0897e-001 9.1032e-002 2.3265e-004 2.8939e-003 6.4287e-004 2.4837e-003
3.4900e-003 -8.2974e+000 2.0496e-001 7.9504e-001 9.0897e-001 9.1032e-002 2.3099e-004 2.9056e-003 6.4287e-004 2.4937e-003
3.5000e-003 -8.2974e+000 2.0431e-001 7.9569e-001 9.0897e-001 9.1032e-002 2.2932e-004 2.9173e-003 6.4287e-004 2.5037e-003
3.5100e-003 -8.2974e+000 2.0366e-001 7.9634e-001 9.0897e-001 9.1032e-002 2.2765e-004 2.9289e-003 6.4287e-004 2.5137e-003
3.5200e-003 -8.2974e+000 2.0302e-001 7.9698e-001 9.0897e-001 9.1032e-002 2.2599e-004 2.9406e-003 6.4287e-004 2.5237e-003
3.5300e-003 -8.2974e+000 2.0238e-001 7.9762e-001 9.0897e-001 9.1032e-002 2.2432e-004 2.9523e-003 6.4287e-004 2.5337e-003
3.5400e-003 -8.2974e+000 2.0174e-001 7.9826e-001 9.0897e-001 9.1032e-002 2.2266e-004 2.9639e-003 6.4287e-004 2.5437e-003
3.5500e-003 -8.2974e+000 2.0111e-001 7.9889e-001 9.0897e-001 9.1032e-002 2.2099e-004 2.9756e-003 6.4287e-004 2.5537e-003
3.5600e-003 -8.2974e+000 2.0048e-001 7.9952e-001 9.0897e-001 9.1032e-002 2.1932e-004 2.9873e-003 6.4287e-004 2.5637e-003
3.5700e-003 -8.2974e+000 1.9986e-001 8.0014e-001 9.0897e-001 9.1032e-002 2.1766e-004 2.9989e-003 6.4287e-004 2.5737e-003
3.5800e-003 -8.2974e+000 1.9924e-001 8.0076e-001 9.0897e-001 9.1032e-002 2.1599e-004 3.0106e-003 6.4287e-004 2.5837e-003
3.5900e-003 -8.2974e+000 1.9863e-001 8.0137e-001 9.0897e-001 9.1032e-002 2.1433e-004 3.0223e-003 6.4287e-004 2.5937e-003
3.6000e-003 -8.2974e+000 1.9801e-001 8.0199e-001 9.0897e-001 9.1032e-002 2.1266e-004 3.0339e-003 6.4287e-004 2.6037e-003
3.6100e-003 -8.2974e+000 1.9741e-001 8.0259e-001 9.0897e-001 9.1032e-002 2.1099e-004 3.0456e-003 6.4287e-004 2.6137e-003
3.6200e-003 -8.2974e+000 1.9680e-001 8.0320e-001 9.0897e-001 9.1032e-002 2.0933e-004 3.0573e-003 6.4287e-004 2.6237e-003
3.6300e-003 -8.2974e+000 1.9620e-001 8.0380e-001 9.0897e-001 9.1032e-002 2.0766e-004 3.0689e-003 6.4287e-004 2.6337e-003
3.6400e-003 -8.2974e+000 1.9560e-001 8.0440e-001 9.0897e-001 9.1032e-002 2.0599e-004 3.0806e-003 6.4287e-004 2.6437e-003
3.6500e-003 -8.2974e+000 1.9501e-001 8.0499e-001 9.0897e-001 9.1032e-002 2.0433e-004 3.0923e-003 6.4287e-004 2.6537e-003
3.6600e-003 -8.2974e+000 1.9442e-001 8.0558e-001 9.0897e-001 9.1032e-002 2.0266e-004 3.1039e-003 6.4287e-004 2.6637e-003
3.6700e-003 -8.2974e+000 1.9384e-001 8.0616e-001 9.0897e-001 9.1032e-002 2.0100e-004 3.1156e-003 6.4287e-004 2.6737e-003
3.6800e-003 -8.2974e+000 1.9325e-001 8.0675e-001 9.0897e-001 9.1032e-002 1.9933e-004 3.1273e-003 6.4287e-004 2.6837e-003
3.6900e-003 -8.2974e+000 1.9267e-001 8.0733e-001 9.0897e-001 9.1032e-002 1.9766e-004 3.1389e-003 6.4287e-004 2.6937e-003
3.7000e-003 -8.2974e+000 1.9210e-001 8.0790e-001 9.0897e-001 9.1032e-002 1.9600e-004 3.1506e-003 6.4287e-004 2.7037e-003
3.7100e-003 -8.2974e+000 1.9153e-001 8.0847e-001 9.0897e-001 9.1032e-002 1.9433e-004 3.1623e-003 6.4287e-004 2.7137e-003
3.7200e-003 -8.2974e+000 1.9096e-001 8.0904e-001 9.0897e-001 9.1032e-002 1.9266e-004 3.1739e-003 6.4287e-004 2.7237e-003
3.7300e-003 -8.2974e+000 1.9039e-001 8.0961e-001 9.0897e-001 9.1032e-002 1.9100e-004 3.1856e-003 6.4287e-004 2.7337e-003
3.7400e-003 -8.2974e+000 1.8983e-001 8.1017e-001 9.0897e-001 9.1032e-002 1.8933e-004 3.1972e-003 6.4287e-004 2.7437e-003
3.7500e-003 -8.2974e+000 1.8927e-001 8.1073e-001 9.0897e-001 9.1032e-002 1.8767e-004 3.2089e-003 6.4287e-004 2.7537e-003
3.7600e-003 -8.2974e+000 1.8871e-001 8.1129e-001 9.0897e-001 9.1032e-002 1.8600e-004 3.2206e-003 6.4287e-004 2.7637e-003
3.7700e-003 -8.2974e+000 1.8816e-001 8.1184e-001 9.0897e-001 9.1032e-002 1.8433e-004 3.2322e-003 6.4287e-004 2.7737e-003
3.7800e-003 -8.2974e+000 1.8761e-001 8.1239e-001 9.0897e-001 9.1032e-002 1.8267e-004 3.2439e-003 6.4287e-004 2.7837e-003
3.7900e-003 -8.2974e+000 1.8707e-001 8.1293e-001 9.0897e-001 9.1032e-002 1.8100e-004 3.2556e-003 6.4287e-004 2.7937e-003
3.8000e-003 -8.2974e+000 1.8652e-001 8.1348e-001 9.0897e-001 9.1032e-002 1.7934e-004 3.2672e-003 6.4287e-004 2.8037e-003
3.8100e-003 -8.2974e+000 1.8598e-001 8.1402e-001 9.0897e-001 9.1032e-002 1.7767e-004 3.2789e-003 6.4287e-004 2.8137e-003
3.8200e-003 -8.2974e+000 1.8545e-001 8.1455e-001 9.0897e-001 9.1032e-002 1.7600e-004 3.2906e-003 6.4287e-004 2.8237e-003
3.8300e-003 -8.2974e+000 1.8491e-001 8.1509e-001 9.0897e-001 9.1032e-002 1.7434e-004 3.3022e-003 6.4287e-004 2.8337e-003
3.8400e-003 -8.2974e+000 1.8438e-001 8.1562e-001 9.0897e-001 9.1032e-002 1.7267e-004 3.3139e-003 6.4287e-004 2.8437e-003
3.8500e-003 -8.2974e+000 1.8386e-001 8.1614e-001 9.0897e-001 9.1032e-002 1.7100e-004 3.3256e-003 6.4287e-004 2.8537e-003
3.8600e-003 -8.2974e+000 1.8333e-001 8.1667e-001 9.0897e-001 9.1032e-002 1.6934e-004 3.3372e-003 6.4287e-004 2.8637e-003
3.8700e-003 -8.2974e+000 1.8281e-001 8.1719e-001 9.0897e-001 9.1032e-002 1.6767e-004 3.3489e-003 6.4287e-004 2.8737e-003
3.8800e-003 -8.2974e+000 1.8229e-001 8.1771e-001 9.0897e-001 9.1032e-002 1.6601e-004 3.3606e-003 6.4287e-004 2.8837e-003
3.8900e-003 -8.2974e+000 1.8178e-001 8.1822e-001 9.0897e-001 9.1032e-002 1.6434e-004 3.3722e-003 6.4287e-004 2.8937e-003
3.9000e-003 -8.2974e+000 1.8126e-001 8.1874e-001 9.0897e-001 9.1032e-002 1.6267e-004 3.3839e-003 6.4287e-004 2.9037e-003
3.9100e-003 -8.2974e+000 1.8076e-001 8.1924e-001 9.0897e-001 9.1032e-002 1.6101e-004 3.3956e-003 6.4287e-004 2.9137e-003
3.9200e-003 -8.2974e+000 1.8025e-001 8.1975e-001 9.0897e-001 9.1032e-002 1.5934e-004 3.4072e-003 6.4287e-004 2.9237e-003
3.9300e-003 -8.2974e+000 1.7974e-001 8.2026e-001 9.0897e-001 9.1032e-002 1.5767e-004 3.4189e-003 6.4287e-004 2.9337e-003
3.9400e-003 -8.2974e+000 1.7924e-001 8.2076e-001 9.0897e-001 9.1032e-002 1.5601e-004 3.4306e-003 6.4287e-004 2.9437e-003
3.9500e-003 -8.2974e+000 1.7874e-001 8.2126e-001 9.0897e-001 9.1032e-002 1.5434e-004 3.4422e-003 6.4287e-004 2.9537e-003
3.9600e-003 -8.2974e+000 1.7825e-001 8.2175e-001 9.0897e-001 9.1032e-002 1.5268e-004 3.4539e-003 6.4287e-004 2.9637e-003
3.9700e-003 -8.2974e+000 1.7776e-001 8.2224e-001 9.0897e-001 9.1032e-002 1.5101e-004 3.4656e-003 6.4287e-004 2.9737e-003
3.9800e-003 -8.2974e+000 1.7727e-001 8.2273e-001 9.0897e-001 9.1032e-002 1.4934e-004 3.4772e-003 6.4287e-004 2.9837e-003
3.9900e-003 -8.2974e+000 1.7678e-001 8.2322e-001 9.0897e-001 9.1032e-002 1.4768e-004 3.4889e-003 6.4287e-004 2.9937e-003
4.0000e-003 -8.2974e+000 1.7629e-001 8.2371e-001 9.0897e-001 9.1032e-002 1.4601e-004 3.5006e-003 6.4287e-004 3.0037e-003
4.0100e-003 -8.2974e+000 1.7581e-001 8.2419e-001 9.0897e-001 9.1032e-002 1.4434e-004 3.5122e-003 6.4287e-004 3.0137e-003
4.0200e-003 -8.2974e+000 1.7533e-001 8.2467e-001 9.0897e-001 9.1032e-002 1.4268e-004 3.5239e-003 6.4287e-004 3.0237e-003
4.0300e-003 -8.2974e+000 1.7486e-001 8.2514e-001 9.0897e-001 9.1032e-002 1.4101e-004 3.5356e-003 6.4287e-004 3.0337e-003
4.0400e-003 -8.2974e+000 1.7438e-001 8.2562e-001 9.0897e-001 9.1032e-002 1.3935e-004 3.5472e-003 6.4287e-004 3.0437e-003
4.0500e-003 -8.2974e+000 1.7391e-001 8.2609e-001 9.0897e-001 9.1032e-002 1.3768e-004 3.5589e-003 6.4287e-004 3.0537e-003
4.0600e-003 -8.2974e+000 1.7344e-001 8.2656e-001 9.0897e-001 9.1032e-002 1.3601e-004 3.5706e-003 6.4287e-004 3.0637e-003
4.0700e-003 -8.2974e+000 1.7297e-001 8.2703e-001 9.0897e-001 9.1032e-002 1.3435e-004 3.5822e-003 6.4287e-004 3.0737e-003
4.0800e-003 -8.2974e+000 1.7251e-001 8.2749e-001 9.0897e-001 9.1032e-002 1.3268e-004 3.5939e-003 6.4287e-004 3.0837e-003
4.0900e-003 -8.2974e+000 1.7205e-001 8.2795e-001 9.0897e-001 9.1032e-002 1.3102e-004 3.6056e-003 6.4287e-004 3.0937e-003
4.1000e-003 -8.2974e+000 1.7159e-001 8.2841e-001 9.0897e-001 9.1032e-002 1.2935e-004 3.6172e-003 6.4287e-004 3.1037e-003
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4.1200e-003 -8.2974e+000 1.7068e-001 8.2932e-001 9.0897e-001 9.1032e-002 1.2602e-004 3.6406e-003 6.4287e-004 3.1237e-003
4.1300e-003 -8.2974e+000 1.7023e-001 8.2977e-001 9.0897e-001 9.1032e-002 1.2435e-004 3.6522e-003 6.4287e-004 3.1337e-003
4.1400e-003 -8.2974e+000 1.6978e-001 8.3022e-001 9.0897e-001 9.1032e-002 1.2268e-004 3.6639e-003 6.4287e-004 3.1437e-003
4.1500e-003 -8.2974e+000 1.6933e-001 8.3067e-001 9.0897e-001 9.1032e-002 1.2102e-004 3.6756e-003 6.4287e-004 3.1537e-003
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4.1800e-003 -8.2974e+000 1.6800e-001 8.3200e-001 9.0897e-001 9.1032e-002 1.1602e-004 3.7106e-003 6.4287e-004 3.1837e-003
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4.6500e-003 -8.2974e+000 1.4962e-001 8.5038e-001 9.0897e-001 9.1032e-002 3.7708e-005 4.2589e-003 6.4287e-004 3.6537e-003
4.6600e-003 -8.2974e+000 1.4928e-001 8.5072e-001 9.0897e-001 9.1032e-002 3.6042e-005 4.2705e-003 6.4287e-004 3.6637e-003
4.6700e-003 -8.2974e+000 1.4893e-001 8.5107e-001 9.0897e-001 9.1032e-002 3.4376e-005 4.2822e-003 6.4287e-004 3.6737e-003
4.6800e-003 -8.2974e+000 1.4859e-001 8.5141e-001 9.0897e-001 9.1032e-002 3.2709e-005 4.2939e-003 6.4287e-004 3.6837e-003
4.6900e-003 -8.2974e+000 1.4824e-001 8.5176e-001 9.0897e-001 9.1032e-002 3.1043e-005 4.3055e-003 6.4287e-004 3.6937e-003
4.7000e-003 -8.2974e+000 1.4790e-001 8.5210e-001 9.0897e-001 9.1032e-002 2.9377e-005 4.3172e-003 6.4287e-004 3.7037e-003
4.7100e-003 -8.2974e+000 1.4756e-001 8.5244e-001 9.0897e-001 9.1032e-002 2.7711e-005 4.3289e-003 6.4287e-004 3.7137e-003
4.7200e-003 -8.2974e+000 1.4723e-001 8.5277e-001 9.0897e-001 9.1032e-002 2.6045e-005 4.3405e-003 6.4287e-004 3.7237e-003
4.7300e-003 -8.2974e+000 1.4689e-001 8.5311e-001 9.0897e-001 9.1032e-002 2.4378e-005 4.3522e-003 6.4287e-004 3.7337e-003
4.7400e-003 -8.2974e+000 1.4655e-001 8.5345e-001 9.0897e-001 9.1032e-002 2.2712e-005 4.3639e-003 6.4287e-004 3.7437e-003
4.7500e-003 -8.2974e+000 1.4622e-001 8.5378e-001 9.0897e-001 9.1032e-002 2.1046e-005 4.3755e-003 6.4287e-004 3.7537e-003
4.7600e-003 -8.2974e+000 1.4589e-001 8.5411e-001 9.0897e-001 9.1032e-002 1.9380e-005 4.3872e-003 6.4287e-004 3.7637e-003
4.7700e-003 -8.2974e+000 1.4556e-001 8.5444e-001 9.0897e-001 9.1032e-002 1.7714e-005 4.3989e-003 6.4287e-004 3.7737e-003
4.7800e-003 -8.2974e+000 1.4523e-001 8.5477e-001 9.0897e-001 9.1032e-002 1.6047e-005 4.4105e-003 6.4287e-004 3.7837e-003
4.7900e-003 -8.2974e+000 1.4490e-001 8.5510e-001 9.0897e-001 9.1032e-002 1.4381e-005 4.4222e-003 6.4287e-004 3.7937e-003
4.8000e-003 -8.2974e+000 1.4458e-001 8.5542e-001 9.0897e-001 9.1032e-002 1.2715e-005 4.4339e-003 6.4287e-004 3.8037e-003
4.8100e-003 -8.2974e+000 1.4425e-001 8.5575e-001 9.0897e-001 9.1032e-002 1.1049e-005 4.4455e-003 6.4287e-004 3.8137e-003
4.8200e-003 -8.2974e+000 1.4393e-001 8.5607e-001 9.0897e-001 9.1032e-002 9.3825e-006 4.4572e-003 6.4287e-004 3.8237e-003
4.8300e-003 -8.2974e+000 1.4361e-001 8.5639e-001 9.0897e-001 9.1032e-002 7.7163e-006 4.4689e-003 6.4287e-004 3.8337e-003
4.8400e-003 -8.2974e+000 1.4329e-001 8.5671e-001 9.0897e-001 9.1032e-002 6.0501e-006 4.4805e-003 6.4287e-004 3.8437e-003
4.8500e-003 -8.2974e+000 1.4297e-001 8.5703e-001 9.0897e-001 9.1032e-002 4.3839e-006 4.4922e-003 6.4287e-004 3.8537e-003
4.8600e-003 -8.2974e+000 1.4265e-001 8.5735e-001 9.0897e-001 9.1032e-002 2.7177e-006 4.5039e-003 6.4287e-004 3.8637e-003
4.8700e-003 -8.2974e+000 1.4234e-001 8.5766e-001 9.0897e-001 9.1032e-002 1.0515e-006 4.5155e-003 6.4287e-004 3.8737e-003
4.8800e-003 -8.2974e+000 1.4212e-001 8.5788e-001 9.0896e-001 9.1043e-002 1.0000e-010 1.0000e-010 6.4338e-004 3.8836e-003
4.8900e-003 -8.2975e+000 1.4208e-001 8.5792e-001 9.0892e-001 9.1075e-002 1.0000e-010 1.0000e-010 6.4478e-004 3.8934e-003
4.9000e-003 -8.2977e+000 1.4204e-001 8.5796e-001 9.0889e-001 9.1107e-002 1.0000e-010 1.0000e-010 6.4617e-004 3.9031e-003
4.9100e-003 -8.2978e+000 1.4200e-001 8.5800e-001 9.0886e-001 9.1139e-002 1.0000e-010 1.0000e-010 6.4756e-004 3.9129e-003
4.9200e-003 -8.2979e+000 1.4195e-001 8.5805e-001 9.0883e-001 9.1171e-002 1.0000e-010 1.0000e-010 6.4895e-004 3.9226e-003
4.9300e-003 -8.2980e+000 1.4191e-001 8.5809e-001 9.0880e-001 9.1202e-002 1.0000e-010 1.0000e-010 6.5034e-004 3.9324e-003
4.9400e-003 -8.2982e+000 1.4187e-001 8.5813e-001 9.0877e-001 9.1234e-002 1.0000e-010 1.0000e-010 6.5173e-004 3.9422e-003
4.9500e-003 -8.2983e+000 1.4183e-001 8.5817e-001 9.0873e-001 9.1266e-002 1.0000e-010 1.0000e-010 6.5312e-004 3.9519e-003
4.9600e-003 -8.2984e+000 1.4179e-001 8.5821e-001 9.0870e-001 9.1298e-002 1.0000e-010 1.0000e-010 6.5451e-004 3.9617e-003
4.9700e-003 -8.2986e+000 1.4174e-001 8.5826e-001 9.0867e-001 9.1330e-002 1.0000e-010 1.0000e-010 6.5589e-004 3.9714e-003
4.9800e-003 -8.2987e+000 1.4170e-001 8.5830e-001 9.0864e-001 9.1361e-002 1.0000e-010 1.0000e-010 6.5728e-004 3.9812e-003
4.9900e-003 -8.2988e+000 1.4166e-001 8.5834e-001 9.0861e-001 9.1393e-002 1.0000e-010 1.0000e-010 6.5866e-004 3.9909e-003
5.0000e-003 -8.2989e+000 1.4162e-001 8.5838e-001 9.0858e-001 9.1425e-002 1.0000e-010 1.0000e-010 6.6005e-004 4.0007e-003
5.0000e-003 -8.2989e+000 1.4162e-001 8.5838e-001 9.0858e-001 9.1425e-002 1.0000e-010 1.0000e-010 6.6005e-004 4.0007e-003
1.0000e-002 -8.3554e+000 1.2447e-001 8.7553e-001 8.9362e-001 1.0638e-001 1.0000e-010 1.0000e-010 1.2638e-003 8.8897e-003
1.5000e-002 -8.4009e+000 1.1217e-001 8.8783e-001 8.8002e-001 1.1998e-001 1.0000e-010 1.0000e-010 1.7427e-003 1.3794e-002
2.0000e-002 -8.4394e+000 1.0269e-001 8.9731e-001 8.6737e-001 1.3263e-001 1.0000e-010 1.0000e-010 2.1410e-003 1.8708e-002
2.5000e-002 -8.4726e+000 9.5063e-002 9.0494e-001 8.5547e-001 1.4453e-001 1.0000e-010 1.0000e-010 2.4823e-003 2.3630e-002
3.0000e-002 -8.5020e+000 8.8733e-002 9.1127e-001 8.4417e-001 1.5583e-001 1.0000e-010 1.0000e-010 2.7808e-003 2.8558e-002
3.5000e-002 -8.5282e+000 8.3362e-002 9.1664e-001 8.3338e-001 1.6662e-001 1.0000e-010 1.0000e-010 3.0458e-003 3.3492e-002
4.0000e-002 -8.5520e+000 7.8729e-002 9.2127e-001 8.2306e-001 1.7694e-001 1.0000e-010 1.0000e-010 3.2840e-003 3.8429e-002
4.5000e-002 -8.5736e+000 7.4675e-002 9.2532e-001 8.1313e-001 1.8687e-001 1.0000e-010 1.0000e-010 3.5001e-003 4.3370e-002
5.0000e-002 -8.5934e+000 7.1091e-002 9.2891e-001 8.0358e-001 1.9642e-001 1.0000e-010 1.0000e-010 3.6976e-003 4.8315e-002
5.5000e-002 -8.6117e+000 6.7891e-002 9.3211e-001 7.9435e-001 2.0565e-001 1.0000e-010 1.0000e-010 3.8794e-003 5.3262e-002
6.0000e-002 -8.6288e+000 6.5012e-002 9.3499e-001 7.8543e-001 2.1457e-001 1.0000e-010 1.0000e-010 4.0477e-003 5.8212e-002
6.5000e-002 -8.6446e+000 6.2405e-002 9.3760e-001 7.7679e-001 2.2321e-001 1.0000e-010 1.0000e-010 4.2041e-003 6.3165e-002
7.0000e-002 -8.6594e+000 6.0029e-002 9.3997e-001 7.6842e-001 2.3158e-001 1.0000e-010 1.0000e-010 4.3503e-003 6.8119e-002
7.5000e-002 -8.6734e+000 5.7853e-002 9.4215e-001 7.6029e-001 2.3971e-001 1.0000e-010 1.0000e-010 4.4872e-003 7.3076e-002
8.0000e-002 -8.6865e+000 5.5851e-002 9.4415e-001 7.5239e-001 2.4761e-001 1.0000e-010 1.0000e-010 4.6160e-003 7.8034e-002
8.5000e-002 -8.6989e+000 5.4001e-002 9.4600e-001 7.4471e-001 2.5529e-001 1.0000e-010 1.0000e-010 4.7375e-003 8.2993e-002
9.0000e-002 -8.7106e+000 5.2285e-002 9.4771e-001 7.3723e-001 2.6277e-001 1.0000e-010 1.0000e-010 4.8524e-003 8.7955e-002
9.5000e-002 -8.7217e+000 5.0689e-002 9.4931e-001 7.2995e-001 2.7005e-001 1.0000e-010 1.0000e-010 4.9614e-003 9.2917e-002
1.0000e-001 -8.7323e+000 4.9199e-002 9.5080e-001 7.2285e-001 2.7715e-001 1.0000e-010 1.0000e-010 5.0649e-003 9.7881e-002
1.0000e-001 -8.7323e+000 4.9199e-002 9.5080e-001 7.2285e-001 2.7715e-001 1.0000e-010 1.0000e-010 5.0649e-003 9.7881e-002
2.0000e-001 -8.8736e+000 3.1644e-002 9.6836e-001 6.0934e-001 3.9066e-001 1.0000e-010 1.0000e-010 6.4489e-003 1.9734e-001
3.0000e-001 -8.9506e+000 2.3703e-002 9.7630e-001 5.3013e-001 4.6987e-001 1.0000e-010 1.0000e-010 7.2109e-003 2.9700e-001
4.0000e-001 -9.0006e+000 1.9069e-002 9.8093e-001 4.7057e-001 5.2943e-001 1.0000e-010 1.0000e-010 7.7130e-003 3.9676e-001
5.0000e-001 -9.0363e+000 1.6001e-002 9.8400e-001 4.2376e-001 5.7624e-001 1.0000e-010 1.0000e-010 8.0750e-003 4.9658e-001
6.0000e-001 -9.0633e+000 1.3808e-002 9.8619e-001 3.8581e-001 6.1419e-001 1.0000e-010 1.0000e-010 8.3510e-003 5.9643e-001
7.0000e-001 -9.0844e+000 1.2157e-002 9.8784e-001 3.5434e-001 6.4566e-001 1.0000e-010 1.0000e-010 8.5696e-003 6.9632e-001
8.0000e-001 -9.1015e+000 1.0867e-002 9.8913e-001 3.2777e-001 6.7223e-001 1.0000e-010 1.0000e-010 8.7476e-003 7.9622e-001
9.0000e-001 -9.1156e+000 9.8291e-003 9.9017e-001 3.0500e-001 6.9500e-001 1.0000e-010 1.0000e-010 8.8956e-003 8.9614e-001
1.0000e+000 -9.1275e+000 8.9753e-003 9.9102e-001 2.8526e-001 7.1474e-001 1.0000e-010 1.0000e-010 9.0209e-003 9.9607e-001
1.1000e+000 -9.1377e+000 8.2601e-003 9.9174e-001 2.6796e-001 7.3204e-001 1.0000e-010 1.0000e-010 9.1285e-003 1.0960e+000
1.2000e+000 -9.1465e+000 7.6520e-003 9.9235e-001 2.5268e-001 7.4732e-001 1.0000e-010 1.0000e-010 9.2219e-003 1.1960e+000
1.3000e+000 -9.1542e+000 7.1283e-003 9.9287e-001 2.3907e-001 7.6093e-001 1.0000e-010 1.0000e-010 9.3039e-003 1.2959e+000
1.4000e+000 -9.1610e+000 6.6725e-003 9.9333e-001 2.2688e-001 7.7312e-001 1.0000e-010 1.0000e-010 9.3764e-003 1.3959e+000
1.5000e+000 -9.1670e+000 6.2720e-003 9.9373e-001 2.1588e-001 7.8412e-001 1.0000e-010 1.0000e-010 9.4410e-003 1.4958e+000
1.6000e+000 -9.1724e+000 5.9173e-003 9.9408e-001 2.0591e-001 7.9409e-001 1.0000e-010 1.0000e-010 9.4990e-003 1.5958e+000
1.7000e+000 -9.1772e+000 5.6010e-003 9.9440e-001 1.9683e-001 8.0317e-001 1.0000e-010 1.0000e-010 9.5514e-003 1.6958e+000
1.8000e+000 -9.1816e+000 5.3170e-003 9.9468e-001 1.8852e-001 8.1148e-001 1.0000e-010 1.0000e-010 9.5989e-003 1.7957e+000
1.9000e+000 -9.1856e+000 5.0606e-003 9.9494e-001 1.8089e-001 8.1911e-001 1.0000e-010 1.0000e-010 9.6422e-003 1.8957e+000
2.0000e+000 -9.1892e+000 4.8280e-003 9.9517e-001 1.7386e-001 8.2614e-001 1.0000e-010 1.0000e-010 9.6818e-003 1.9957e+000
2.1000e+000 -9.1926e+000 4.6159e-003 9.9538e-001 1.6736e-001 8.3264e-001 1.0000e-010 1.0000e-010 9.7182e-003 2.0957e+000
2.2000e+000 -9.1957e+000 4.4218e-003 9.9558e-001 1.6133e-001 8.3867e-001 1.0000e-010 1.0000e-010 9.7518e-003 2.1956e+000
2.3000e+000 -9.1985e+000 4.2435e-003 9.9576e-001 1.5573e-001 8.4427e-001 1.0000e-010 1.0000e-010 9.7829e-003 2.2956e+000
2.4000e+000 -9.2012e+000 4.0790e-003 9.9592e-001 1.5050e-001 8.4950e-001 1.0000e-010 1.0000e-010 9.8117e-003 2.3956e+000
2.5000e+000 -9.2036e+000 3.9269e-003 9.9607e-001 1.4561e-001 8.5439e-001 1.0000e-010 1.0000e-010 9.8385e-003 2.4956e+000
2.6000e+000 -9.2059e+000 3.7858e-003 9.9621e-001 1.4103e-001 8.5897e-001 1.0000e-010 1.0000e-010 9.8636e-003 2.5956e+000
2.7000e+000 -9.2080e+000 3.6545e-003 9.9635e-001 1.3674e-001 8.6326e-001 1.0000e-010 1.0000e-010 9.8870e-003 2.6956e+000
2.8000e+000 -9.2100e+000 3.5320e-003 9.9647e-001 1.3269e-001 8.6731e-001 1.0000e-010 1.0000e-010 9.9089e-003 2.7955e+000
2.9000e+000 -9.2119e+000 3.4175e-003 9.9658e-001 1.2889e-001 8.7111e-001 1.0000e-010 1.0000e-010 9.9295e-003 2.8955e+000
3.0000e+000 -9.2137e+000 3.3103e-003 9.9669e-001 1.2529e-001 8.7471e-001 1.0000e-010 1.0000e-010 9.9489e-003 2.9955e+000
3.1000e+000 -9.2153e+000 3.2096e-003 9.9679e-001 1.2189e-001 8.7811e-001 1.0000e-010 1.0000e-010 9.9672e-003 3.0955e+000
3.2000e+000 -9.2169e+000 3.1148e-003 9.9689e-001 1.1867e-001 8.8133e-001 1.0000e-010 1.0000e-010 9.9845e-003 3.1955e+000
3.3000e+000 -9.2184e+000 3.0255e-003 9.9697e-001 1.1562e-001 8.8438e-001 1.0000e-010 1.0000e-010 1.0001e-002 3.2955e+000
3.4000e+000 -9.2198e+000 2.9412e-003 9.9706e-001 1.1272e-001 8.8728e-001 1.0000e-010 1.0000e-010 1.0016e-002 3.3955e+000
3.5000e+000 -9.2211e+000 2.8615e-003 9.9714e-001 1.0996e-001 8.9004e-001 1.0000e-010 1.0000e-010 1.0031e-002 3.4955e+000
3.6000e+000 -9.2223e+000 2.7860e-003 9.9721e-001 1.0734e-001 8.9266e-001 1.0000e-010 1.0000e-010 1.0045e-002 3.5955e+000
3.7000e+000 -9.2235e+000 2.7144e-003 9.9729e-001 1.0483e-001 8.9517e-001 1.0000e-010 1.0000e-010 1.0058e-002 3.6954e+000
3.8000e+000 -9.2247e+000 2.6464e-003 9.9735e-001 1.0245e-001 8.9755e-001 1.0000e-010 1.0000e-010 1.0071e-002 3.7954e+000
3.9000e+000 -9.2258e+000 2.5817e-003 9.9742e-001 1.0016e-001 8.9984e-001 1.0000e-010 1.0000e-010 1.0083e-002 3.8954e+000
4.0000e+000 -9.2268e+000 2.5201e-003 9.9748e-001 9.7983e-002 9.0202e-001 1.0000e-010 1.0000e-010 1.0094e-002 3.9954e+000
4.1000e+000 -9.2278e+000 2.4614e-003 9.9754e-001 9.5894e-002 9.0411e-001 1.0000e-010 1.0000e-010 1.0105e-002 4.0954e+000
4.2000e+000 -9.2287e+000 2.4054e-003 9.9759e-001 9.3893e-002 9.0611e-001 1.0000e-010 1.0000e-010 1.0116e-002 4.1954e+000
4.3000e+000 -9.2296e+000 2.3518e-003 9.9765e-001 9.1974e-002 9.0803e-001 1.0000e-010 1.0000e-010 1.0126e-002 4.2954e+000
4.4000e+000 -9.2305e+000 2.3006e-003 9.9770e-001 9.0132e-002 9.0987e-001 1.0000e-010 1.0000e-010 1.0135e-002 4.3954e+000
4.5000e+000 -9.2313e+000 2.2516e-003 9.9775e-001 8.8362e-002 9.1164e-001 1.0000e-010 1.0000e-010 1.0145e-002 4.4954e+000
4.6000e+000 -9.2321e+000 2.2047e-003 9.9780e-001 8.6660e-002 9.1334e-001 1.0000e-010 1.0000e-010 1.0154e-002 4.5954e+000
4.7000e+000 -9.2329e+000 2.1596e-003 9.9784e-001 8.5023e-002 9.1498e-001 1.0000e-010 1.0000e-010 1.0162e-002 4.6954e+000
4.8000e+000 -9.2336e+000 2.1164e-003 9.9788e-001 8.3447e-002 9.1655e-001 1.0000e-010 1.0000e-010 1.0170e-002 4.7954e+000
4.9000e+000 -9.2344e+000 2.0748e-003 9.9793e-001 8.1929e-002 9.1807e-001 1.0000e-010 1.0000e-010 1.0178e-002 4.8954e+000
5.0000e+000 -9.2350e+000 2.0349e-003 9.9797e-001 8.0464e-002 9.1954e-001 1.0000e-010 1.0000e-010 1.0186e-002 4.9954e+000
5.1000e+000 -9.2357e+000 1.9965e-003 9.9800e-001 7.9051e-002 9.2095e-001 1.0000e-010 1.0000e-010 1.0193e-002 5.0954e+000
5.2000e+000 -9.2363e+000 1.9595e-003 9.9804e-001 7.7687e-002 9.2231e-001 1.0000e-010 1.0000e-010 1.0200e-002 5.1954e+000
5.3000e+000 -9.2369e+000 1.9238e-003 9.9808e-001 7.6370e-002 9.2363e-001 1.0000e-010 1.0000e-010 1.0207e-002 5.2954e+000
5.4000e+000 -9.2375e+000 1.8895e-003 9.9811e-001 7.5096e-002 9.2490e-001 1.0000e-010 1.0000e-010 1.0214e-002 5.3954e+000
5.5000e+000 -9.2381e+000 1.8563e-003 9.9814e-001 7.3864e-002 9.2614e-001 1.0000e-010 1.0000e-010 1.0220e-002 5.4953e+000
5.6000e+000 -9.2387e+000 1.8243e-003 9.9818e-001 7.2672e-002 9.2733e-001 1.0000e-010 1.0000e-010 1.0226e-002 5.5953e+000
5.7000e+000 -9.2392e+000 1.7934e-003 9.9821e-001 7.1518e-002 9.2848e-001 1.0000e-010 1.0000e-010 1.0232e-002 5.6953e+000
5.8000e+000 -9.2397e+000 1.7635e-003 9.9824e-001 7.0400e-002 9.2960e-001 1.0000e-010 1.0000e-010 1.0238e-002 5.7953e+000
5.9000e+000 -9.2402e+000 1.7345e-003 9.9827e-001 6.9317e-002 9.3068e-001 1.0000e-010 1.0000e-010 1.0243e-002 5.8953e+000
6.0000e+000 -9.2407e+000 1.7066e-003 9.9829e-001 6.8266e-002 9.3173e-001 1.0000e-010 1.0000e-010 1.0249e-002 5.9953e+000
6.1000e+000 -9.2412e+000 1.6795e-003 9.9832e-001 6.7247e-002 9.3275e-001 1.0000e-010 1.0000e-010 1.0254e-002 6.0953e+000
6.2000e+000 -9.2416e+000 1.6532e-003 9.9835e-001 6.6258e-002 9.3374e-001 1.0000e-010 1.0000e-010 1.0259e-002 6.1953e+000
6.3000e+000 -9.2420e+000 1.6278e-003 9.9837e-001 6.5297e-002 9.3470e-001 1.0000e-010 1.0000e-010 1.0264e-002 6.2953e+000
6.4000e+000 -9.2425e+000 1.6031e-003 9.9840e-001 6.4364e-002 9.3564e-001 1.0000e-010 1.0000e-010 1.0269e-002 6.3953e+000
6.5000e+000 -9.2429e+000 1.5792e-003 9.9842e-001 6.3457e-002 9.3654e-001 1.0000e-010 1.0000e-010 1.0274e-002 6.4953e+000
6.6000e+000 -9.2433e+000 1.5560e-003 9.9844e-001 6.2576e-002 9.3742e-001 1.0000e-010 1.0000e-010 1.0278e-002 6.5953e+000
6.7000e+000 -9.2437e+000 1.5334e-003 9.9847e-001 6.1718e-002 9.3828e-001 1.0000e-010 1.0000e-010 1.0282e-002 6.6953e+000
6.8000e+000 -9.2441e+000 1.5115e-003 9.9849e-001 6.0884e-002 9.3912e-001 1.0000e-010 1.0000e-010 1.0287e-002 6.7953e+000
6.9000e+000 -9.2444e+000 1.4902e-003 9.9851e-001 6.0073e-002 9.3993e-001 1.0000e-010 1.0000e-010 1.0291e-002 6.8953e+000
7.0000e+000 -9.2448e+000 1.4695e-003 9.9853e-001 5.9282e-002 9.4072e-001 1.0000e-010 1.0000e-010 1.0295e-002 6.9953e+000
7.1000e+000 -9.2451e+000 1.4494e-003 9.9855e-001 5.8512e-002 9.4149e-001 1.0000e-010 1.0000e-010 1.0299e-002 7.0953e+000
7.2000e+000 -9.2455e+000 1.4298e-003 9.9857e-001 5.7762e-002 9.4224e-001 1.0000e-010 1.0000e-010 1.0303e-002 7.1953e+000
7.3000e+000 -9.2458e+000 1.4108e-003 9.9859e-001 5.7031e-002 9.4297e-001 1.0000e-010 1.0000e-010 1.0306e-002 7.2953e+000
7.4000e+000 -9.2461e+000 1.3922e-003 9.9861e-001 5.6318e-002 9.4368e-001 1.0000e-010 1.0000e-010 1.0310e-002 7.3953e+000
7.5000e+000 -9.2465e+000 1.3741e-003 9.9863e-001 5.5623e-002 9.4438e-001 1.0000e-010 1.0000e-010 1.0314e-002 7.4953e+000
7.6000e+000 -9.2468e+000 1.3565e-003 9.9864e-001 5.4944e-002 9.4506e-001 1.0000e-010 1.0000e-010 1.0317e-002 7.5953e+000
7.7000e+000 -9.2471e+000 1.3393e-003 9.9866e-001 5.4282e-002 9.4572e-001 1.0000e-010 1.0000e-010 1.0320e-002 7.6953e+000
7.8000e+000 -9.2474e+000 1.3226e-003 9.9868e-001 5.3636e-002 9.4636e-001 1.0000e-010 1.0000e-010 1.0324e-002 7.7953e+000
7.9000e+000 -9.2476e+000 1.3063e-003 9.9869e-001 5.3005e-002 9.4699e-001 1.0000e-010 1.0000e-010 1.0327e-002 7.8953e+000
8.0000e+000 -9.2479e+000 1.2903e-003 9.9871e-001 5.2389e-002 9.4761e-001 1.0000e-010 1.0000e-010 1.0330e-002 7.9953e+000
8.1000e+000 -9.2482e+000 1.2748e-003 9.9873e-001 5.1787e-002 9.4821e-001 1.0000e-010 1.0000e-010 1.0333e-002 8.0953e+000
8.2000e+000 -9.2485e+000 1.2596e-003 9.9874e-001 5.1199e-002 9.4880e-001 1.0000e-010 1.0000e-010 1.0336e-002 8.1953e+000
8.3000e+000 -9.2487e+000 1.2448e-003 9.9876e-001 5.0623e-002 9.4938e-001 1.0000e-010 1.0000e-010 1.0339e-002 8.2953e+000
8.4000e+000 -9.2490e+000 1.2303e-003 9.9877e-001 5.0061e-002 9.4994e-001 1.0000e-010 1.0000e-010 1.0342e-002 8.3953e+000
8.5000e+000 -9.2492e+000 1.2162e-003 9.9878e-001 4.9511e-002 9.5049e-001 1.0000e-010 1.0000e-010 1.0345e-002 8.4953e+000
8.6000e+000 -9.2495e+000 1.2024e-003 9.9880e-001 4.8973e-002 9.5103e-001 1.0000e-010 1.0000e-010 1.0347e-002 8.5953e+000
8.7000e+000 -9.2497e+000 1.1889e-003 9.9881e-001 4.8447e-002 9.5155e-001 1.0000e-010 1.0000e-010 1.0350e-002 8.6953e+000
8.8000e+000 -9.2499e+000 1.1757e-003 9.9882e-001 4.7931e-002 9.5207e-001 1.0000e-010 1.0000e-010 1.0353e-002 8.7953e+000
8.9000e+000 -9.2502e+000 1.1628e-003 9.9884e-001 4.7427e-002 9.5257e-001 1.0000e-010 1.0000e-010 1.0355e-002 8.8953e+000
9.0000e+000 -9.2504e+000 1.1501e-003 9.9885e-001 4.6933e-002 9.5307e-001 1.0000e-010 1.0000e-010 1.0358e-002 8.9953e+000
9.1000e+000 -9.2506e+000 1.1378e-003 9.9886e-001 4.6449e-002 9.5355e-001 1.0000e-010 1.0000e-010 1.0360e-002 9.0953e+000
9.2000e+000 -9.2508e+000 1.1257e-003 9.9887e-001 4.5975e-002 9.5402e-001 1.0000e-010 1.0000e-010 1.0363e-002 9.1953e+000
9.3000e+000 -9.2510e+000 1.1138e-003 9.9889e-001 4.5511e-002 9.5449e-001 1.0000e-010 1.0000e-010 1.0365e-002 9.2953e+000
9.4000e+000 -9.2512e+000 1.1022e-003 9.9890e-001 4.5056e-002 9.5494e-001 1.0000e-010 1.0000e-010 1.0367e-002 9.3953e+000
9.5000e+000 -9.2514e+000 1.0909e-003 9.9891e-001 4.4610e-002 9.5539e-001 1.0000e-010 1.0000e-010 1.0369e-002 9.4953e+000
9.6000e+000 -9.2516e+000 1.0797e-003 9.9892e-001 4.4173e-002 9.5583e-001 1.0000e-010 1.0000e-010 1.0372e-002 9.5953e+000
9.7000e+000 -9.2518e+000 1.0688e-003 9.9893e-001 4.3744e-002 9.5626e-001 1.0000e-010 1.0000e-010 1.0374e-002 9.6953e+000
9.8000e+000 -9.2520e+000 1.0582e-003 9.9894e-001 4.3324e-002 9.5668e-001 1.0000e-010 1.0000e-010 1.0376e-002 9.7953e+000
9.9000e+000 -9.2522e+000 1.0477e-003 9.9895e-001 4.2911e-002 9.5709e-001 1.0000e-010 1.0000e-010 1.0378e-002 9.8952e+000
1.0000e+001 -9.2524e+000 1.0374e-003 9.9896e-001 4.2507e-002 9.5749e-001 1.0000e-010 1.0000e-010 1.0380e-002 9.9952e+000

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@ -1,214 +0,0 @@
Input file: ..\examples\ex11
Output file: ex11.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 11.--Transport and cation exchange.
SOLUTION 0 CaCl2
units mmol/kgw
temp 25.0
pH 7.0 charge
pe 12.5 O2(g) -0.68
Ca 0.6
Cl 1.2
SOLUTION 1-40 Initial solution for column
units mmol/kgw
temp 25.0
pH 7.0 charge
pe 12.5 O2(g) -0.68
Na 1.0
K 0.2
N(5) 1.2
END
-----
TITLE
-----
Example 11.--Transport and cation exchange.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0. CaCl2
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.000e-004 6.000e-004
Cl 1.200e-003 1.200e-003
----------------------------Description of solution----------------------------
pH = 6.995 Charge balance
pe = 13.632 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99710
Volume (L) = 1.00298
Activity of water = 1.000
Ionic strength = 1.800e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 6.950e-020
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 4.519e-018
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110124e+002
Total O = 5.550675e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.058e-007 1.012e-007 -6.976 -6.995 -0.019 0.00
OH- 1.049e-007 1.000e-007 -6.979 -7.000 -0.021 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
Ca 6.000e-004
Ca+2 6.000e-004 4.983e-004 -3.222 -3.302 -0.081 -18.10
CaOH+ 8.569e-010 8.174e-010 -9.067 -9.088 -0.020 (0)
Cl 1.200e-003
Cl- 1.200e-003 1.144e-003 -2.921 -2.941 -0.021 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61
O(0) 5.351e-004
O2 2.675e-004 2.676e-004 -3.573 -3.572 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000.
Initial solution 1. Initial solution for column
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 2.000e-004 2.000e-004
N(5) 1.200e-003 1.200e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.630 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.200e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = -9.247e-019
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -9.243e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.551035e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.045e-007 1.007e-007 -6.981 -6.997 -0.016 0.00
OH- 1.045e-007 1.005e-007 -6.981 -6.998 -0.017 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61
K 2.000e-004
K+ 2.000e-004 1.923e-004 -3.699 -3.716 -0.017 9.01
N(5) 1.200e-003
NO3- 1.200e-003 1.154e-003 -2.921 -2.938 -0.017 29.53
Na 1.000e-003
Na+ 1.000e-003 9.621e-004 -3.000 -3.017 -0.017 -1.38
NaOH 9.666e-021 9.668e-021 -20.015 -20.015 0.000 (0)
O(0) 5.351e-004
O2 2.676e-004 2.676e-004 -3.573 -3.572 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
EXCHANGE 1-40
equilibrate 1
X 0.0011
COPY cell 1 101
END
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.100e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-004 5.507e-004 5.006e-001 -0.017
NaX 5.493e-004 5.493e-004 4.994e-001 -0.017
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
ADVECTION
cells 40
shifts 100
punch_cells 40
punch_frequency 1
print_cells 40
print_frequency 20
PRINT
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
SSQD for Cl after 2 Pore Volumes: 7.985703293728e-005 (mmol/L)^2
-------------------------------
End of Run after 6.718 Seconds.
-------------------------------

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@ -1,101 +0,0 @@
step Na Cl K Ca Pore_vol
1 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.7500e-002
2 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.2500e-002
3 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.7500e-002
4 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.1250e-001
5 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.3750e-001
6 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.6250e-001
7 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.8750e-001
8 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.1250e-001
9 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.3750e-001
10 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.6250e-001
11 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.8750e-001
12 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.1250e-001
13 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.3750e-001
14 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.6250e-001
15 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.8750e-001
16 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.1250e-001
17 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.3750e-001
18 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.6250e-001
19 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.8750e-001
20 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.1250e-001
21 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.3750e-001
22 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.6250e-001
23 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.8750e-001
24 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.1250e-001
25 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.3750e-001
26 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.6250e-001
27 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.8750e-001
28 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.1250e-001
29 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.3750e-001
30 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.6250e-001
31 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.8750e-001
32 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.1250e-001
33 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.3750e-001
34 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.6250e-001
35 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.8750e-001
36 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.1250e-001
37 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.3750e-001
38 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.6250e-001
39 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.8750e-001
40 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0125e+000
41 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0375e+000
42 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0625e+000
43 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0875e+000
44 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1125e+000
45 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1375e+000
46 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1625e+000
47 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1875e+000
48 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2125e+000
49 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2375e+000
50 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2625e+000
51 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2875e+000
52 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3125e+000
53 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3375e+000
54 9.9998e-004 1.2000e-003 2.0002e-004 0.0000e+000 1.3625e+000
55 9.9993e-004 1.2000e-003 2.0007e-004 0.0000e+000 1.3875e+000
56 9.9969e-004 1.2000e-003 2.0031e-004 0.0000e+000 1.4125e+000
57 9.9860e-004 1.2000e-003 2.0140e-004 0.0000e+000 1.4375e+000
58 9.9376e-004 1.2000e-003 2.0624e-004 0.0000e+000 1.4625e+000
59 9.7266e-004 1.2000e-003 2.2734e-004 0.0000e+000 1.4875e+000
60 8.8947e-004 1.2000e-003 3.1053e-004 0.0000e+000 1.5125e+000
61 6.5396e-004 1.2000e-003 5.4604e-004 0.0000e+000 1.5375e+000
62 3.1876e-004 1.2000e-003 8.8124e-004 0.0000e+000 1.5625e+000
63 1.0663e-004 1.2000e-003 1.0934e-003 0.0000e+000 1.5875e+000
64 2.9829e-005 1.2000e-003 1.1702e-003 0.0000e+000 1.6125e+000
65 7.8763e-006 1.2000e-003 1.1921e-003 1.2216e-027 1.6375e+000
66 2.0460e-006 1.2000e-003 1.1980e-003 1.8112e-025 1.6625e+000
67 5.2878e-007 1.2000e-003 1.1995e-003 2.6557e-023 1.6875e+000
68 1.3629e-007 1.2000e-003 1.1999e-003 3.9376e-021 1.7125e+000
69 3.5021e-008 1.2000e-003 1.2000e-003 5.8912e-019 1.7375e+000
70 8.9558e-009 1.2000e-003 1.2000e-003 8.8181e-017 1.7625e+000
71 2.2719e-009 1.2000e-003 1.2000e-003 1.3080e-014 1.7875e+000
72 5.6835e-010 1.2000e-003 1.2000e-003 1.9126e-012 1.8125e+000
73 1.3869e-010 1.2000e-003 1.2000e-003 2.7576e-010 1.8375e+000
74 3.2281e-011 1.2000e-003 1.1999e-003 3.9374e-008 1.8625e+000
75 6.7673e-012 1.2000e-003 1.1890e-003 5.4946e-006 1.8875e+000
76 8.0510e-013 1.2000e-003 7.0494e-004 2.4753e-004 1.9125e+000
77 2.1968e-014 1.2000e-003 9.6078e-005 5.5196e-004 1.9375e+000
78 4.1771e-016 1.2000e-003 9.1268e-006 5.9544e-004 1.9625e+000
79 7.6748e-018 1.2000e-003 8.3782e-007 5.9958e-004 1.9875e+000
80 1.4057e-019 1.2000e-003 7.6671e-008 5.9996e-004 2.0125e+000
81 2.5740e-021 1.2000e-003 7.0147e-009 6.0000e-004 2.0375e+000
82 4.7052e-023 1.2000e-003 6.4179e-010 6.0000e-004 2.0625e+000
83 8.2642e-025 1.2000e-003 5.8721e-011 6.0000e-004 2.0875e+000
84 0.0000e+000 1.2000e-003 5.3731e-012 6.0000e-004 2.1125e+000
85 0.0000e+000 1.2000e-003 4.9168e-013 6.0000e-004 2.1375e+000
86 0.0000e+000 1.2000e-003 4.4995e-014 6.0000e-004 2.1625e+000
87 0.0000e+000 1.2000e-003 4.1178e-015 6.0000e-004 2.1875e+000
88 0.0000e+000 1.2000e-003 3.7688e-016 6.0000e-004 2.2125e+000
89 0.0000e+000 1.2000e-003 3.4497e-017 6.0000e-004 2.2375e+000
90 0.0000e+000 1.2000e-003 3.1579e-018 6.0000e-004 2.2625e+000
91 0.0000e+000 1.2000e-003 2.8916e-019 6.0000e-004 2.2875e+000
92 0.0000e+000 1.2000e-003 2.6481e-020 6.0000e-004 2.3125e+000
93 0.0000e+000 1.2000e-003 2.4260e-021 6.0000e-004 2.3375e+000
94 0.0000e+000 1.2000e-003 2.2286e-022 6.0000e-004 2.3625e+000
95 0.0000e+000 1.2000e-003 2.0929e-023 6.0000e-004 2.3875e+000
96 0.0000e+000 1.2000e-003 1.9254e-024 6.0000e-004 2.4125e+000
97 0.0000e+000 1.2000e-003 1.5833e-025 6.0000e-004 2.4375e+000
98 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.4625e+000
99 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.4875e+000
100 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.5125e+000

102
phreeqc3-examples/examples_pc/ex11trn.sel
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@ -1,102 +0,0 @@
step Na Cl K Ca Pore_vol
0 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.250000000000e-002
1 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 3.750000000000e-002
2 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 6.250000000000e-002
3 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 8.750000000000e-002
4 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.125000000000e-001
5 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.375000000000e-001
6 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.625000000000e-001
7 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.875000000000e-001
8 1.000000000001e-003 3.099695935216e-022 2.000000000001e-004 0.000000000000e+000 2.125000000000e-001
9 1.000000000001e-003 1.500932742251e-017 2.000000000001e-004 0.000000000000e+000 2.375000000000e-001
10 1.000000000001e-003 6.337810922006e-015 2.000000000001e-004 0.000000000000e+000 2.625000000000e-001
11 1.000000000001e-003 4.494806192987e-013 2.000000000001e-004 0.000000000000e+000 2.875000000000e-001
12 1.000000000001e-003 1.148716183077e-011 2.000000000001e-004 0.000000000000e+000 3.125000000000e-001
13 1.000000000001e-003 1.502206811162e-010 2.000000000001e-004 0.000000000000e+000 3.375000000000e-001
14 1.000000000001e-003 1.222542811929e-009 2.000000000001e-004 0.000000000000e+000 3.625000000000e-001
15 1.000000000001e-003 6.992469583308e-009 2.000000000001e-004 0.000000000000e+000 3.875000000000e-001
16 1.000000000001e-003 3.048043440204e-008 2.000000000001e-004 0.000000000000e+000 4.125000000000e-001
17 1.000000000001e-003 1.071736884873e-007 2.000000000001e-004 0.000000000000e+000 4.375000000000e-001
18 1.000000000000e-003 3.167880505853e-007 2.000000000002e-004 0.000000000000e+000 4.625000000000e-001
19 1.000000000000e-003 8.119152403754e-007 2.000000000007e-004 0.000000000000e+000 4.875000000000e-001
20 9.999999999972e-004 1.847753783998e-006 2.000000000035e-004 0.000000000000e+000 5.125000000000e-001
21 9.999999999830e-004 3.804229075472e-006 2.000000000176e-004 0.000000000000e+000 5.375000000000e-001
22 9.999999999208e-004 7.191769366241e-006 2.000000000797e-004 0.000000000000e+000 5.625000000000e-001
23 9.999999996781e-004 1.263506022269e-005 2.000000003223e-004 0.000000000000e+000 5.875000000000e-001
24 9.999999988273e-004 2.083413717052e-005 2.000000011729e-004 0.000000000000e+000 6.125000000000e-001
25 9.999999961122e-004 3.250742767477e-005 2.000000038878e-004 0.000000000000e+000 6.375000000000e-001
26 9.999999881427e-004 4.832522920501e-005 2.000000118569e-004 0.000000000000e+000 6.625000000000e-001
27 9.999999664319e-004 6.884373211786e-005 2.000000335672e-004 0.000000000000e+000 6.875000000000e-001
28 9.999999111043e-004 9.444901160170e-005 2.000000888942e-004 0.000000000000e+000 7.125000000000e-001
29 9.999997782999e-004 1.253179893804e-004 2.000002216979e-004 0.000000000000e+000 7.375000000000e-001
30 9.999994762263e-004 1.614000573128e-004 2.000005237707e-004 0.000000000000e+000 7.625000000000e-001
31 9.999988216501e-004 2.024196971827e-004 2.000011783459e-004 0.000000000000e+000 7.875000000000e-001
32 9.999974639175e-004 2.478976466357e-004 2.000025360775e-004 0.000000000000e+000 8.125000000000e-001
33 9.999947567692e-004 2.971862880203e-004 2.000052432246e-004 0.000000000000e+000 8.375000000000e-001
34 9.999895484274e-004 3.495140484271e-004 2.000104515652e-004 0.000000000000e+000 8.625000000000e-001
35 9.999798465382e-004 4.040335770958e-004 2.000201534531e-004 0.000000000000e+000 8.875000000000e-001
36 9.999622949284e-004 4.598690859738e-004 2.000377050616e-004 0.000000000000e+000 9.125000000000e-001
37 9.999313715113e-004 5.161592448413e-004 2.000686284774e-004 0.000000000000e+000 9.375000000000e-001
38 9.998781779374e-004 5.720931802481e-004 2.001218220501e-004 0.000000000000e+000 9.625000000000e-001
39 9.997886375303e-004 6.269382550201e-004 2.002113624559e-004 0.000000000000e+000 9.875000000000e-001
40 9.996408433271e-004 6.800592808306e-004 2.003591566578e-004 0.000000000000e+000 1.012500000000e+000
41 9.994011963729e-004 7.309295762310e-004 2.005988036109e-004 0.000000000000e+000 1.037500000000e+000
42 9.990188398101e-004 7.791348087954e-004 2.009811601725e-004 0.000000000000e+000 1.062500000000e+000
43 9.984177243126e-004 8.243708674738e-004 2.015822756690e-004 0.000000000000e+000 1.087500000000e+000
44 9.974854440168e-004 8.664371340722e-004 2.025145559638e-004 0.000000000000e+000 1.112500000000e+000
45 9.960577965258e-004 9.052265038214e-004 2.039422034539e-004 0.000000000000e+000 1.137500000000e+000
46 9.938979448316e-004 9.407133877474e-004 2.061020551473e-004 0.000000000000e+000 1.162500000000e+000
47 9.906693148669e-004 9.729407531490e-004 2.093306851112e-004 0.000000000000e+000 1.187500000000e+000
48 9.859023902705e-004 1.002007055045e-003 2.140976097070e-004 0.000000000000e+000 1.212500000000e+000
49 9.789581361193e-004 1.028053705196e-003 2.210418638576e-004 0.000000000000e+000 1.237500000000e+000
50 9.689960048222e-004 1.051253532900e-003 2.310039951541e-004 0.000000000000e+000 1.262500000000e+000
51 9.549633447186e-004 1.071800523378e-003 2.450366552573e-004 0.000000000000e+000 1.287500000000e+000
52 9.356347670748e-004 1.089900980030e-003 2.643652329006e-004 0.000000000000e+000 1.312500000000e+000
53 9.097384638197e-004 1.105766147279e-003 2.902615361554e-004 0.000000000000e+000 1.337500000000e+000
54 8.761960899943e-004 1.119606249492e-003 3.238039099805e-004 0.000000000000e+000 1.362500000000e+000
55 8.344533301387e-004 1.131625845338e-003 3.655466698358e-004 0.000000000000e+000 1.387500000000e+000
56 7.847919650465e-004 1.142020362045e-003 4.152080349277e-004 0.000000000000e+000 1.412500000000e+000
57 7.284538372957e-004 1.150973656035e-003 4.715461626783e-004 3.527692741319e-028 1.437500000000e+000
58 6.674661295234e-004 1.158656441393e-003 5.325338704504e-004 4.210831831453e-026 1.462500000000e+000
59 6.042301758585e-004 1.165225432016e-003 5.957698241152e-004 2.111264373326e-024 1.487500000000e+000
60 5.410707042909e-004 1.170823053923e-003 6.589292956826e-004 9.153155082440e-023 1.512500000000e+000
61 4.799177066713e-004 1.175577598779e-003 7.200822933022e-004 3.514330819332e-021 1.537500000000e+000
62 4.221746364525e-004 1.179603706071e-003 7.778253635208e-004 1.207213311877e-019 1.562500000000e+000
63 3.687296865692e-004 1.183003078325e-003 8.312703134040e-004 3.694071117279e-018 1.587500000000e+000
64 3.200378094467e-004 1.185865350144e-003 8.799621905262e-004 1.035721708115e-016 1.612500000000e+000
65 2.762284431582e-004 1.188269047043e-003 9.237715568096e-004 2.657316464038e-015 1.637500000000e+000
66 2.371960440987e-004 1.190282583741e-003 9.628039557489e-004 6.272120644407e-014 1.662500000000e+000
67 2.026802660672e-004 1.191965263409e-003 9.973197310975e-004 1.404108201922e-012 1.687500000000e+000
68 1.723175379747e-004 1.193368249524e-003 1.027682402579e-003 2.970943171749e-011 1.712500000000e+000
69 1.456986526359e-004 1.194535490348e-003 1.054300174199e-003 5.865691823966e-010 1.737500000000e+000
70 1.223834694918e-004 1.195504582883e-003 1.077593516921e-003 1.150677987014e-008 1.762500000000e+000
71 1.019262303177e-004 1.196307568530e-003 1.097657241054e-003 2.082643003519e-007 1.787500000000e+000
72 8.381480436881e-005 1.196971656898e-003 1.109525476374e-003 3.329859614993e-006 1.812500000000e+000
73 6.668225222801e-005 1.197519877321e-003 1.024937206827e-003 5.419027046048e-005 1.837500000000e+000
74 5.053198367582e-005 1.197971659937e-003 7.350507107303e-004 2.072086527883e-004 1.862500000000e+000
75 3.879701357350e-005 1.198343349752e-003 5.356918142845e-004 3.127555860648e-004 1.887500000000e+000
76 3.007678322670e-005 1.198648658204e-003 4.021188008103e-004 3.839022079768e-004 1.912500000000e+000
77 2.344463549430e-005 1.198899057198e-003 3.068522371389e-004 4.348515636799e-004 1.937500000000e+000
78 1.834047972256e-005 1.199104120993e-003 2.366187847907e-004 4.725203677407e-004 1.962500000000e+000
79 1.438416333535e-005 1.199271821252e-003 1.838015689043e-004 5.009071338781e-004 1.987500000000e+000
80 1.130287552711e-005 1.199408780437e-003 1.435541337109e-004 5.225714953794e-004 2.012500000000e+000
81 8.894854153711e-006 1.199520488471e-003 1.125953626036e-004 5.392548916201e-004 2.037500000000e+000
82 7.008145850465e-006 1.199611487222e-003 8.861328634960e-005 5.521892838990e-004 2.062500000000e+000
83 5.526939767580e-006 1.199685527005e-003 6.993373976949e-005 5.622696602307e-004 2.087500000000e+000
84 4.362237388404e-006 1.199745698858e-003 5.532050326425e-005 5.701586296731e-004 2.112500000000e+000
85 3.445231625382e-006 1.199794545990e-003 4.384740221976e-005 5.763536830769e-004 2.137500000000e+000
86 2.722483623308e-006 1.199834157394e-003 3.481279240958e-005 5.812323619832e-004 2.162500000000e+000
87 2.152343733976e-006 1.199866246232e-003 2.768046311915e-005 5.850835965731e-004 2.187500000000e+000
88 1.702259901847e-006 1.199892215323e-003 2.203774543333e-005 5.881299973322e-004 2.212500000000e+000
89 1.346733078473e-006 1.199913211686e-003 1.756522033457e-005 5.905440232933e-004 2.237500000000e+000
90 1.065752199178e-006 1.199930171882e-003 1.401446577099e-005 5.924598910148e-004 2.262500000000e+000
91 8.435890596762e-007 1.199943859609e-003 1.119149962938e-005 5.939824556553e-004 2.287500000000e+000
92 6.678659093891e-007 1.199954896813e-003 8.944331671077e-006 5.951939012097e-004 2.312500000000e+000
93 5.288312745244e-007 1.199963789378e-003 7.153523666312e-006 5.961588225295e-004 2.337500000000e+000
94 4.187957413792e-007 1.199970948301e-003 5.724978919780e-006 5.969281126694e-004 2.362500000000e+000
95 3.316912255868e-007 1.199976707113e-003 4.584400973310e-006 5.975419539005e-004 2.387500000000e+000
96 2.627259549300e-007 1.199981336185e-003 3.673012860394e-006 5.980321305923e-004 2.412500000000e+000
97 2.081138873747e-007 1.199985054462e-003 2.944235323438e-006 5.984238253946e-004 2.437500000000e+000
98 1.648621779638e-007 1.199988039067e-003 2.361099156253e-006 5.987370193329e-004 2.462500000000e+000
99 1.306040218440e-007 1.199990433149e-003 1.894222603352e-006 5.989875866874e-004 2.487500000000e+000
100 1.034670378514e-007 1.199992352295e-003 1.520225735430e-006 5.991881536133e-004 2.512500000000e+000

58
phreeqc3-examples/examples_pc/ex12.out
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@ -1,58 +0,0 @@
Input file: ..\examples\ex12
Output file: ex12.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 12.--Advective and diffusive transport of heat and solutes.
Two different boundary conditions at column ends.
After diffusion temperature should equal Na-conc in mmol/l.
SOLUTION 0 24.0 mM KNO3
units mol/kgw
temp 0 # Incoming solution 0C
pH 7.0
pe 12.0 O2(g) -0.67
K 24.e-3
N(5) 24.e-3
SOLUTION 1-60 0.001 mM KCl
units mol/kgw
temp 25 # Column is at 25C
pH 7.0
pe 12.0 O2(g) -0.67
K 1e-6
Cl 1e-6
EXCHANGE_SPECIES
Na+ + X- = NaX
log_k 0.0
gamma 4.0 0.075
H+ + X- = HX
log_k -99.
gamma 9.0 0.0
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-60
KX 0.048
PRINT
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
-------------------------------
End of Run after 2.971 Seconds.
-------------------------------

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dist_x temp Na_mmol K_mmol Cl_mmol
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
0.499999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
19.1666 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.166667 2.173421535788e+001 2.173403615953e+001 2.265963837555e+000 2.269804797032e+001
0.499999 1.732877881413e+001 1.732819001087e+001 6.671809981454e+000 2.011807085411e+001
0.833333 1.328084086748e+001 1.327978568452e+001 1.072021430460e+001 1.760856603201e+001
1.16667 9.764795286473e+000 9.763307030562e+000 1.423669295684e+001 1.521227157403e+001
1.5 6.876991640216e+000 6.875215357889e+000 1.712478462909e+001 1.296595961048e+001
1.83333 4.633455928133e+000 4.631602980036e+000 1.936839700748e+001 1.089879733960e+001
2.16666 2.983966658034e+000 2.982242889554e+000 2.101775709911e+001 9.031344427758e+000
2.5 1.835677067050e+000 1.834226374329e+000 2.216577361581e+001 7.375229710892e+000
2.83333 1.078314727713e+000 1.077198297055e+000 2.292280169465e+001 5.933476222831e+000
3.16666 6.047305557783e-001 6.039382767761e-001 2.339606171644e+001 4.701379781811e+000
3.5 3.237709470080e-001 3.232490525503e-001 2.367675094204e+001 3.667800399947e+000
3.83333 1.655104664086e-001 1.651896627897e-001 2.383481033299e+001 2.816701882840e+000
4.16666 8.080257204240e-002 8.061777228930e-002 2.391938222449e+001 2.128773573943e+000
4.5 3.768568646672e-002 3.758557520054e-002 2.396241442239e+001 1.582986272151e+000
4.83333 1.679767756894e-002 1.674652868007e-002 2.398325346955e+001 1.157966472261e+000
5.16666 7.158752063679e-003 7.134045497620e-003 2.399286595322e+001 8.331126368287e-001
5.49999 2.918449214332e-003 2.907143227833e-003 2.399709285586e+001 5.894176946317e-001
5.83333 1.138722696040e-003 1.133812458916e-003 2.399886618691e+001 4.099979928610e-001
6.16666 4.254688736287e-004 4.234417516094e-004 2.399957655782e+001 2.803568840115e-001
6.49999 1.523139982618e-004 1.515173747096e-004 2.399984848233e+001 1.884293356558e-001
6.83333 5.227267557720e-005 5.197429139395e-005 2.399994802552e+001 1.244625136568e-001
7.16666 1.720732480116e-005 1.710067670520e-005 2.399998289920e+001 8.078763518345e-002
7.49999 5.436192373459e-006 5.399779934586e-006 2.399999460014e+001 5.153271367641e-002
7.83333 1.649130959657e-006 1.637243309840e-006 2.399999836271e+001 3.231654723603e-002
8.16666 4.806491381349e-007 4.769346821472e-007 2.399999952303e+001 1.995365519780e-002
8.49999 1.346725366297e-007 1.335606126723e-007 2.399999986642e+001 1.218958904147e-002
8.83332 3.634765898121e-008 3.602791823423e-008 2.399999996396e+001 7.477287155023e-003
9.16666 9.688623034758e-009 9.597779740065e-009 2.399999999039e+001 4.798487469932e-003
9.49999 3.521368975345e-009 3.486220156105e-009 2.399999999651e+001 3.529761276500e-003
9.83332 5.266906600210e-009 5.215746665698e-009 2.399999999478e+001 3.350250040814e-003
10.1667 1.826871464229e-008 1.810246236093e-008 2.399999998189e+001 4.187235208024e-003
10.5 6.734356349056e-008 6.676736130756e-008 2.399999993322e+001 6.195716013747e-003
10.8333 2.402639314420e-007 2.383343344210e-007 2.399999976165e+001 9.768664012917e-003
11.1667 8.242843018529e-007 8.180891038318e-007 2.399999918189e+001 1.557505013534e-002
11.5 2.716922549622e-006 2.697877246438e-006 2.399999730208e+001 2.462264894634e-002
11.8333 8.598959192629e-006 8.542946811720e-006 2.399999145699e+001 3.834165440468e-002
12.1667 2.611819663843e-005 2.596074261954e-005 2.399997403917e+001 5.868305693641e-002
12.5 7.608967015818e-005 7.566701713315e-005 2.399992433285e+001 8.822247450093e-002
12.8333 2.124941138159e-004 2.114118443699e-004 2.399978858795e+001 1.302558794728e-001
13.1667 5.685367828663e-004 5.658959578912e-004 2.399943410375e+001 1.888688939336e-001
13.5 1.456506511045e-003 1.450373186455e-003 2.399854962640e+001 2.689568433448e-001
13.8333 3.570772369452e-003 3.557230844913e-003 2.399644276858e+001 3.761696764497e-001
14.1667 8.372702446682e-003 8.344318206136e-003 2.399165568100e+001 5.167554989985e-001
14.5 1.876668623423e-002 1.871028305844e-002 2.398128971588e+001 6.972801618689e-001
14.8333 4.018855158439e-002 4.008246068967e-002 2.395991753791e+001 9.242091443375e-001
15.1667 8.218587185627e-002 8.199729505439e-002 2.391800270314e+001 1.203352315082e+000
15.5 1.604262488969e-001 1.601100284622e-001 2.383988996926e+001 1.539191520807e+000
15.8333 2.987859018573e-001 2.982865096982e-001 2.370171348749e+001 1.934133647610e+000
16.1667 5.307585250720e-001 5.300169112808e-001 2.346998308535e+001 2.387754908516e+000
16.5 8.989956902916e-001 8.979611507920e-001 2.310203884529e+001 2.896121734262e+000
16.8333 1.451582042996e+000 1.450226361435e+000 2.254977363415e+001 3.451285434097e+000
17.1666 2.233972730862e+000 2.232300602858e+000 2.176769939235e+001 4.041047732556e+000
17.5 3.276610346604e+000 3.274658958315e+000 2.072534103672e+001 4.649079608372e+000
17.8333 4.580032365347e+000 4.577856581102e+000 1.942214341403e+001 5.255445898750e+000
18.1666 6.101263069883e+000 6.098911107783e+000 1.790108888776e+001 5.837544906620e+000
18.5 7.746550873541e+000 7.744044086566e+000 1.625595590971e+001 6.371420572377e+000
18.8333 9.375124349924e+000 9.372456106620e+000 1.462754389061e+001 6.833351769762e+000
19.1666 1.081616435699e+001 1.081332243661e+001 1.318667756165e+001 7.201577340309e+000
19.5 1.189711477283e+001 1.189411416970e+001 1.210588582944e+001 7.457984760702e+000
19.8333 1.247718192302e+001 1.247408415259e+001 1.152591584704e+001 7.589581188880e+000

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@ -1,171 +0,0 @@
Input file: ..\examples\ex12a
Output file: ex12a.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 12a.--Advective and diffusive transport of heat and solutes.
Constant boundary condition at one end, closed at other.
The problem is designed so that temperature should equal Na-conc
(in mmol/kgw) after diffusion. Compares with analytical solution
for 20-cell and 60-cell models.
EXCHANGE_SPECIES
Na+ + X- = NaX
log_k 0.0
gamma 4.0 0.075
H+ + X- = HX
log_k -99.
gamma 9.0 0.0
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
units mol/kgw
temp 24
pH 7.0
pe 12.0 O2(g) -0.67
Na 24.e-3
Cl 24.e-3
SOLUTION 1-19 24.0 mM KNO3
units mol/kgw
temp 0 # Incoming solution 0C
pH 7.0
pe 12.0 O2(g) -0.67
K 24.e-3
N(5) 24.e-3
EXCHANGE 1-19
KX 0.048
SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
units mol/kgw
temp 24
pH 7.0
pe 12.0 O2(g) -0.67
Na 24.e-3
Cl 24.e-3
EXCHANGE 20
NaX 0.048
PRINT
reset false
status false
COPY solution 20 58-60 # for 60-cell model
COPY exchange 20 58-60 # for 60-cell model
END
TRANSPORT # Diffuse 24C, NaCl solution from column ends
cells 20
shifts 1
flow_direction diffusion
boundary_conditions constant closed
lengths 1.0
thermal_diffusion 3.0 # Heat is retarded equal to Na
dispersivities 0.0 # No dispersion
diffusion_coefficient 0.3e-9 # m^2/s
time_step 1.0e+10 # 317 years, 19 substeps will be used
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
file ex12a.sel
high_precision true
reset false
distance true
temperature true
USER_PUNCH
heading Na_mmol K_mmol Cl_mmol error_Cl error_Na
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
20 x = DIST
30 if (x > 8.5 OR SIM_TIME <= 0) THEN END
40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
60 READ a1, a2, a3, a4, a5, a6
70 REM calculate error in Cl
80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
90 GOSUB 2000 # erfc(z)...
100 erfc_Cl = erfc
110 REM calculate error in Na, 3 times retarded
120 z = z * SQRT(3.0)
130 GOSUB 2000 # erfc(z)...
140 erfc_Na = erfc
150 REM punch results
160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
170 error_Na = 0.024 * erfc_Na - TOT("Na")
180 PUNCH error_Cl, error_Na
190 REM store results
200 j = x - 0.5
210 PUT(error_Cl, SIM_NO, j, 1)
220 PUT(error_Na, SIM_NO, j, 2)
500 END
2000 REM calculate erfc...
2050 b = 1 / (1 + a6 * z)
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
2080 RETURN
END
SELECTED_OUTPUT
user_punch false
SOLUTION 1-57 24.0 mM KNO3
units mol/kgw
temp 0 # Incoming solution 0C
pH 7.0
pe 12.0 O2(g) -0.67
K 24.e-3
N(5) 24.e-3
EXCHANGE 1-57
KX 0.048
END
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
cells 60
lengths 0.33333333333333333
punch_cells 1-60
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: No dispersivities were read; disp = 0 assumed.
user_punch true
END
SOLUTION # Initial solution calculation for pure water
PRINT
reset false # Initial solution calculation not printed
user_print true
SELECTED_OUTPUT
high_precision false # Controls precision for USER_PRINT too.
USER_PRINT
10 PRINT " Error in Cl concentration Error in Na concentration"
20 PRINT " ------------------------- -------------------------"
30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
40 PRINT " "
50 FOR j = 0 TO 8
60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
70 NEXT j
END
----------------------------------User print-----------------------------------
Error in Cl concentration Error in Na concentration
------------------------- -------------------------
Distance 20-cell 60-cell 20-cell 60-cell
5.0000e-001 4.3817e-006 9.0009e-008 5.0683e-004 3.9986e-005
1.5000e+000 1.7304e-005 1.0407e-006 5.1271e-004 5.7063e-005
2.5000e+000 3.5613e-005 3.2028e-006 9.1860e-005 1.6175e-005
3.5000e+000 4.9599e-005 5.2170e-006 -3.6825e-005 -3.3665e-006
4.5000e+000 5.0063e-005 5.6393e-006 -1.9684e-005 -2.4769e-006
5.5000e+000 3.8208e-005 4.4560e-006 -4.0513e-006 -4.9123e-007
6.5000e+000 2.2627e-005 2.6979e-006 -4.8731e-007 -4.8141e-008
7.5000e+000 1.0547e-005 1.2626e-006 -3.9008e-008 -2.6645e-009
8.5000e+000 3.8231e-006 2.9867e-007 -2.2212e-009 -8.8983e-011
-------------------------------
End of Run after 2.401 Seconds.
-------------------------------

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dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
5.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
6.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
7.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
8.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
9.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.5 1.686181418415e+001 1.686133609177e+001 7.138663899863e+000 2.011377529320e+001 4.381717844656e-006 5.068336357409e-004
1.5 6.421492325960e+000 6.419558988179e+000 1.758044099842e+001 1.294968671941e+001 1.730376475936e-005 5.127073405408e-004
2.5 1.759908541854e+000 1.758534659752e+000 2.224146533045e+001 7.342808261286e+000 3.561257293500e-005 9.186006161718e-005
3.5 3.571924631562e-001 3.567054178236e-001 2.364329457694e+001 3.623408283675e+000 4.959925524517e-005 -3.682506955067e-005
4.5 5.490209781371e-002 5.479279662294e-002 2.394520720113e+001 1.538555967128e+000 5.006313596866e-005 -1.968447681294e-005
5.5 6.484238380348e-003 6.467124486865e-003 2.399353287476e+001 5.556625533105e-001 3.820767165789e-005 -4.051252484481e-006
6.5 5.926340095484e-004 5.906785139680e-004 2.399940932133e+001 1.684990632467e-001 2.262672987221e-005 -4.873052767427e-007
7.5 4.190926756604e-005 4.174299653747e-005 2.399995825704e+001 4.224784404200e-002 1.054699173428e-005 -3.900783490471e-008
8.5 2.276345750780e-006 2.265781715797e-006 2.399999773431e+001 8.664946370886e-003 3.823149392516e-006 -2.221207691848e-009
9.5 1.396593677778e-007 1.389123928101e-007 2.399999986119e+001 2.055609847091e-003
10.5 1.138869021831e-006 1.133447609147e-006 2.399999886665e+001 4.374443607422e-003
11.5 2.090811414205e-005 2.082226930773e-005 2.399997917780e+001 2.044715368546e-002
12.5 2.951795282278e-004 2.941575641835e-004 2.399970584241e+001 7.995922685932e-002
13.5 3.221164570742e-003 3.212049565132e-003 2.399678795014e+001 2.567109777338e-001
14.5 2.715473190226e-002 2.709461903621e-002 2.397290538002e+001 6.850286499837e-001
15.5 1.753541123879e-001 1.750694114097e-001 2.382493058642e+001 1.533872870595e+000
16.5 8.525032220200e-001 8.515834471020e-001 2.314841654903e+001 2.902126148036e+000
17.5 3.032149931402e+000 3.030261194913e+000 2.096973880001e+001 4.663139220088e+000
18.5 7.550952821146e+000 7.548456392614e+000 1.645154360353e+001 6.385483516912e+000
19.5 1.235834674495e+001 1.235529368930e+001 1.164470631042e+001 7.468268986450e+000
dist_x temp
-99 0.000000000000e+000
-99 0.000000000000e+000
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
0.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
19.1667 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.166667 2.173421305916e+001 2.173403386063e+001 2.265966136454e+000 2.269804666230e+001
0.5 1.732877230198e+001 1.732818349805e+001 6.671816494272e+000 2.011806700217e+001 9.000887541549e-008 3.998622946738e-005
0.833333 1.328083118787e+001 1.327977600372e+001 1.072022398539e+001 1.760855984592e+001
1.16667 9.764783869793e+000 9.763295612528e+000 1.423670437488e+001 1.521226338234e+001
1.5 6.876979954453e+000 6.875203671250e+000 1.712479631573e+001 1.296594983166e+001 1.040652503724e-006 5.706265747056e-005
1.83333 4.633445178532e+000 4.631592230606e+000 1.936840775691e+001 1.089878644678e+001
2.16667 2.983957613764e+000 2.982233846694e+000 2.101776614197e+001 9.031332911127e+000
2.5 1.835670035272e+000 1.834219344965e+000 2.216578064517e+001 7.375218041904e+000 3.202792317071e-006 1.617537640467e-005
2.83333 1.078309641703e+000 1.077193213963e+000 2.292280677774e+001 5.933464823754e+000
3.16667 6.047271172834e-001 6.039348411755e-001 2.339606515204e+001 4.701369003147e+000
3.5 3.237687663205e-001 3.232468743552e-001 2.367675312023e+001 3.667790507022e+000 5.217031898444e-006 -3.366526082224e-006
3.83333 1.655091653734e-001 1.651883636707e-001 2.383481163211e+001 2.816693051599e+000
4.16667 8.080184009388e-002 8.061704167871e-002 2.391938295510e+001 2.128765894909e+000
4.5 3.768529738011e-002 3.758518697206e-002 2.396241481061e+001 1.582979760722e+000 5.639342374335e-006 -2.476867162061e-006
4.83333 1.679748179371e-002 1.674633341452e-002 2.398325366481e+001 1.157961083142e+000
5.16667 7.158658672534e-003 7.133952388493e-003 2.399286604633e+001 8.331082803343e-001
5.5 2.918406916536e-003 2.907101076095e-003 2.399709289802e+001 5.894142528778e-001 4.455972090611e-006 -4.912290737112e-007
5.83333 1.138704483513e-003 1.133794317456e-003 2.399886620505e+001 4.099953343101e-001
6.16667 4.254614091982e-004 4.234343197647e-004 2.399957656525e+001 2.803548753962e-001
6.5 1.523110828883e-004 1.515144734530e-004 2.399984848524e+001 1.884278508342e-001 2.697942284683e-006 -4.814123622780e-008
6.83333 5.227158933236e-005 5.197321094024e-005 2.399994802660e+001 1.244614394092e-001
7.16667 1.720693831522e-005 1.710029247319e-005 2.399998289958e+001 8.078687428779e-002
7.5 5.436060934909e-006 5.399649329740e-006 2.399999460027e+001 5.153218578890e-002 1.262649987387e-006 -2.664487696983e-009
7.83333 1.649088195275e-006 1.637200838983e-006 2.399999836275e+001 3.231618817415e-002
8.16667 4.806358157844e-007 4.769214582981e-007 2.399999952305e+001 1.995341519396e-002
8.5 1.346685590700e-007 1.335566666644e-007 2.399999986642e+001 1.218943044689e-002 2.986653165130e-007 -8.898264271568e-011
8.83333 3.634651793240e-008 3.602678686559e-008 2.399999996396e+001 7.477181954097e-003
9.16667 9.688299803978e-009 9.597459443197e-009 2.399999999040e+001 4.798414842272e-003
9.5 3.521245209155e-009 3.486097589011e-009 2.399999999651e+001 3.529705335038e-003
9.83333 5.266729325119e-009 5.215571061578e-009 2.399999999478e+001 3.350197790832e-003
10.1667 1.826814042878e-008 1.810189319862e-008 2.399999998189e+001 4.187174718005e-003
10.5 6.734157441183e-008 6.676538861847e-008 2.399999993323e+001 6.195634765136e-003
10.8333 2.402572726136e-007 2.383277268952e-007 2.399999976166e+001 9.768547400294e-003
11.1667 8.242629300769e-007 8.180678854826e-007 2.399999918191e+001 1.557488011749e-002
11.5 2.716856871595e-006 2.697812005999e-006 2.399999730215e+001 2.462240289774e-002
11.8333 8.598766106045e-006 8.542754913791e-006 2.399999145719e+001 3.834130427899e-002
12.1667 2.611765408526e-005 2.596020313725e-005 2.399997403971e+001 5.868256891991e-002
12.5 7.608821445992e-005 7.566556896871e-005 2.399992433429e+001 8.822180939102e-002
12.8333 2.124903882618e-004 2.114081363373e-004 2.399978859166e+001 1.302549940487e-001
13.1667 5.685276979853e-004 5.658869115669e-004 2.399943411280e+001 1.888677435751e-001
13.5 1.456485427866e-003 1.450352183380e-003 2.399854964740e+001 2.689553860812e-001
13.8333 3.570725867122e-003 3.557184499311e-003 2.399644281492e+001 3.761678784761e-001
14.1667 8.372605102191e-003 8.344221149602e-003 2.399165577806e+001 5.167533414725e-001
14.5 1.876649314861e-002 1.871009046794e-002 2.398128990847e+001 6.972776485195e-001
14.8333 4.018818934234e-002 4.008209924101e-002 2.395991789936e+001 9.242063091054e-001
15.1667 8.218523044497e-002 8.199665482203e-002 2.391800334337e+001 1.203349228726e+000
15.5 1.604251797020e-001 1.601089608817e-001 2.383989103684e+001 1.539188295216e+000
15.8333 2.987842293055e-001 2.982848391674e-001 2.370171515802e+001 1.934130436523e+000
16.1667 5.307560799548e-001 5.300144684538e-001 2.346998552818e+001 2.387751903536e+000
16.5 8.989923689458e-001 8.979578317650e-001 2.310204216431e+001 2.896119155482e+000
16.8333 1.451577886835e+000 1.450222207339e+000 2.254977778824e+001 3.451283515299e+000
17.1667 2.233968006579e+000 2.232295880160e+000 2.176770411505e+001 4.041046701767e+000
17.5 3.276605594066e+000 3.274654206808e+000 2.072534578822e+001 4.649079665424e+000
17.8333 4.580028376255e+000 4.577852592580e+000 1.942214740255e+001 5.255447192236e+000
18.1667 6.101260773083e+000 6.098908811257e+000 1.790109118429e+001 5.837547513114e+000
18.5 7.746551133352e+000 7.744044346443e+000 1.625595564983e+001 6.371424480901e+000
18.8333 9.375127722697e+000 9.372459479177e+000 1.462754051806e+001 6.833356874068e+000
19.1667 1.081617088116e+001 1.081332896011e+001 1.318667103815e+001 7.201583440728e+000
19.5 1.189712387179e+001 1.189412326746e+001 1.210587673167e+001 7.457991576082e+000
19.8333 1.247719247117e+001 1.247409469918e+001 1.152590530045e+001 7.589588377770e+000
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
-99 25.000 0.0000e+000 0.0000e+000 0.0000e+000

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@ -1,336 +0,0 @@
Input file: ..\examples\ex13a
Output file: ex13a.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 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones.
Implicit definition of first-order exchange model.
SOLUTION 0 # 1 mmol/L NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
-----
TITLE
-----
Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones.
Implicit definition of first-order exchange model.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 192
Density (g/cm3) = 0.99712
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.500e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.549e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.000e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
N(5) 1.000e-003
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
Na 1.000e-003
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
O(0) 5.110e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-41 # Column with KNO3
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-41
equilibrate 1
X 1.e-3
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
N(0) 1.351e-019
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
N(3) 2.120e-016
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
reset false
status false
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
SELECTED_OUTPUT
file ex13a.sel
reset false
solution
distance true
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1 Example 13A
-headings Distance Na Cl
-chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors"
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
-axis_scale x_axis 0 2
-axis_scale y_axis 0 0.8
-plot_concentration_vs x
-start
10 GRAPH_X DIST
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
-------------------------------
End of Run after 0.957 Seconds.
-------------------------------

67
phreeqc3-examples/examples_pc/ex13a.sel
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@ -1,67 +0,0 @@
soln dist_x Cl_mmol Na_mmol
1 0.05 9.6495e-001 8.8504e-001
2 0.15 9.1812e-001 6.9360e-001
3 0.25 8.4451e-001 4.3288e-001
4 0.35 7.1652e-001 1.9734e-001
5 0.45 4.9952e-001 6.0705e-002
6 0.55 2.4048e-001 1.1785e-002
7 0.65 7.2812e-002 1.4039e-003
8 0.75 1.3132e-002 9.9324e-005
9 0.85 1.2882e-003 3.8318e-006
10 0.95 5.2940e-005 6.2140e-008
11 1.05 0.0000e+000 0.0000e+000
12 1.15 0.0000e+000 0.0000e+000
13 1.25 0.0000e+000 0.0000e+000
14 1.35 0.0000e+000 0.0000e+000
15 1.45 0.0000e+000 0.0000e+000
16 1.55 0.0000e+000 0.0000e+000
17 1.65 0.0000e+000 0.0000e+000
18 1.75 0.0000e+000 0.0000e+000
19 1.85 0.0000e+000 0.0000e+000
20 1.95 0.0000e+000 0.0000e+000
1 0.05 7.5889e-003 2.0250e-002
2 0.15 1.7993e-002 5.0943e-002
3 0.25 3.3135e-002 1.0209e-001
4 0.35 5.3591e-002 1.7480e-001
5 0.45 8.0158e-002 2.5484e-001
6 0.55 1.1396e-001 3.1308e-001
7 0.65 1.5767e-001 3.2277e-001
8 0.75 2.1666e-001 2.7968e-001
9 0.85 2.9573e-001 2.0468e-001
10 0.95 3.8769e-001 1.2726e-001
11 1.05 4.6467e-001 6.7581e-002
12 1.15 4.9243e-001 3.0745e-002
13 1.25 4.5811e-001 1.1988e-002
14 1.35 3.7620e-001 3.9981e-003
15 1.45 2.7323e-001 1.1366e-003
16 1.55 1.7416e-001 2.7440e-004
17 1.65 9.6074e-002 5.6038e-005
18 1.75 4.5211e-002 9.6477e-006
19 1.85 1.7934e-002 1.3954e-006
20 1.95 6.4869e-003 1.7678e-007
0 -99 1.0001e+000 1.0001e+000
1 -99 0.0000e+000 0.0000e+000
1 -99 0.0000e+000 0.0000e+000
1 -99 0.0000e+000 0.0000e+000
1 -99 0.0000e+000 0.0000e+000
1 0.05 0.0000e+000 0.0000e+000
2 0.15 0.0000e+000 0.0000e+000
3 0.25 0.0000e+000 0.0000e+000
4 0.35 0.0000e+000 0.0000e+000
5 0.45 0.0000e+000 0.0000e+000
6 0.55 0.0000e+000 0.0000e+000
7 0.65 0.0000e+000 0.0000e+000
8 0.75 0.0000e+000 0.0000e+000
9 0.85 0.0000e+000 0.0000e+000
10 0.95 0.0000e+000 0.0000e+000
11 1.05 0.0000e+000 0.0000e+000
12 1.15 0.0000e+000 0.0000e+000
13 1.25 0.0000e+000 0.0000e+000
14 1.35 0.0000e+000 0.0000e+000
15 1.45 0.0000e+000 0.0000e+000
16 1.55 0.0000e+000 0.0000e+000
17 1.65 0.0000e+000 0.0000e+000
18 1.75 0.0000e+000 0.0000e+000
19 1.85 0.0000e+000 0.0000e+000
20 1.95 0.0000e+000 0.0000e+000
0 -99 0.0000e+000 0.0000e+000

847
phreeqc3-examples/examples_pc/ex13ac.out
View File

@ -1,847 +0,0 @@
Input file: ..\examples\ex13ac
Output file: ex13ac.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 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
Implicit definition of first-order exchange model.
SOLUTION 0 # 1 mmol/l NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
-----
TITLE
-----
Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
Implicit definition of first-order exchange model.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 192
Density (g/cm3) = 0.99712
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.500e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.549e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.000e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
N(5) 1.000e-003
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
Na 1.000e-003
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
O(0) 5.110e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-41 # Column with KNO3
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-41
equilibrate 1
X 1.e-3
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
N(0) 1.351e-019
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
N(3) 2.120e-016
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
reset false
status false
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
SELECTED_OUTPUT
file ex13a.sel
reset false
solution
distance true
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1 Examples 13A and 13C
-headings 1st_Order Na Cl
-chart_title "Dual Porosity, First Order and Finite Difference Approximations"
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
-axis_scale x_axis 0 2
-axis_scale y_axis 0 0.8
-plot_concentration_vs x
-start
10 plot_xy -1, -1, line_width = 0, symbol_size = 0
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
-end
END
PRINT
user_graph false
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
5 layer stagnant zone with finite differences.
SOLUTION 0 # 1 mmol/l NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
SOLUTION 1-121
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-121
equilibrate 1
X 1.e-3
END
PRINT
reset false
MIX 1
1 0.90712
22 0.09288
MIX 22
1 0.57098
22 0.21656
42 0.21246
MIX 42
22 0.35027
42 0.45270
62 0.19703
MIX 62
42 0.38368
62 0.44579
82 0.17053
MIX 82
62 0.46286
82 0.42143
102 0.11571
MIX 102
82 0.81000
102 0.19000
MIX 2
2 0.90712
23 0.09288
MIX 23
2 0.57098
23 0.21656
43 0.21246
MIX 43
23 0.35027
43 0.45270
63 0.19703
MIX 63
43 0.38368
63 0.44579
83 0.17053
MIX 83
63 0.46286
83 0.42143
103 0.11571
MIX 103
83 0.81000
103 0.19000
MIX 3
3 0.90712
24 0.09288
MIX 24
3 0.57098
24 0.21656
44 0.21246
MIX 44
24 0.35027
44 0.45270
64 0.19703
MIX 64
44 0.38368
64 0.44579
84 0.17053
MIX 84
64 0.46286
84 0.42143
104 0.11571
MIX 104
84 0.81000
104 0.19000
MIX 4
4 0.90712
25 0.09288
MIX 25
4 0.57098
25 0.21656
45 0.21246
MIX 45
25 0.35027
45 0.45270
65 0.19703
MIX 65
45 0.38368
65 0.44579
85 0.17053
MIX 85
65 0.46286
85 0.42143
105 0.11571
MIX 105
85 0.81000
105 0.19000
MIX 5
5 0.90712
26 0.09288
MIX 26
5 0.57098
26 0.21656
46 0.21246
MIX 46
26 0.35027
46 0.45270
66 0.19703
MIX 66
46 0.38368
66 0.44579
86 0.17053
MIX 86
66 0.46286
86 0.42143
106 0.11571
MIX 106
86 0.81000
106 0.19000
MIX 6
6 0.90712
27 0.09288
MIX 27
6 0.57098
27 0.21656
47 0.21246
MIX 47
27 0.35027
47 0.45270
67 0.19703
MIX 67
47 0.38368
67 0.44579
87 0.17053
MIX 87
67 0.46286
87 0.42143
107 0.11571
MIX 107
87 0.81000
107 0.19000
MIX 7
7 0.90712
28 0.09288
MIX 28
7 0.57098
28 0.21656
48 0.21246
MIX 48
28 0.35027
48 0.45270
68 0.19703
MIX 68
48 0.38368
68 0.44579
88 0.17053
MIX 88
68 0.46286
88 0.42143
108 0.11571
MIX 108
88 0.81000
108 0.19000
MIX 8
8 0.90712
29 0.09288
MIX 29
8 0.57098
29 0.21656
49 0.21246
MIX 49
29 0.35027
49 0.45270
69 0.19703
MIX 69
49 0.38368
69 0.44579
89 0.17053
MIX 89
69 0.46286
89 0.42143
109 0.11571
MIX 109
89 0.81000
109 0.19000
MIX 9
9 0.90712
30 0.09288
MIX 30
9 0.57098
30 0.21656
50 0.21246
MIX 50
30 0.35027
50 0.45270
70 0.19703
MIX 70
50 0.38368
70 0.44579
90 0.17053
MIX 90
70 0.46286
90 0.42143
110 0.11571
MIX 110
90 0.81000
110 0.19000
MIX 10
10 0.90712
31 0.09288
MIX 31
10 0.57098
31 0.21656
51 0.21246
MIX 51
31 0.35027
51 0.45270
71 0.19703
MIX 71
51 0.38368
71 0.44579
91 0.17053
MIX 91
71 0.46286
91 0.42143
111 0.11571
MIX 111
91 0.81000
111 0.19000
MIX 11
11 0.90712
32 0.09288
MIX 32
11 0.57098
32 0.21656
52 0.21246
MIX 52
32 0.35027
52 0.45270
72 0.19703
MIX 72
52 0.38368
72 0.44579
92 0.17053
MIX 92
72 0.46286
92 0.42143
112 0.11571
MIX 112
92 0.81000
112 0.19000
MIX 12
12 0.90712
33 0.09288
MIX 33
12 0.57098
33 0.21656
53 0.21246
MIX 53
33 0.35027
53 0.45270
73 0.19703
MIX 73
53 0.38368
73 0.44579
93 0.17053
MIX 93
73 0.46286
93 0.42143
113 0.11571
MIX 113
93 0.81000
113 0.19000
MIX 13
13 0.90712
34 0.09288
MIX 34
13 0.57098
34 0.21656
54 0.21246
MIX 54
34 0.35027
54 0.45270
74 0.19703
MIX 74
54 0.38368
74 0.44579
94 0.17053
MIX 94
74 0.46286
94 0.42143
114 0.11571
MIX 114
94 0.81000
114 0.19000
MIX 14
14 0.90712
35 0.09288
MIX 35
14 0.57098
35 0.21656
55 0.21246
MIX 55
35 0.35027
55 0.45270
75 0.19703
MIX 75
55 0.38368
75 0.44579
95 0.17053
MIX 95
75 0.46286
95 0.42143
115 0.11571
MIX 115
95 0.81000
115 0.19000
MIX 15
15 0.90712
36 0.09288
MIX 36
15 0.57098
36 0.21656
56 0.21246
MIX 56
36 0.35027
56 0.45270
76 0.19703
MIX 76
56 0.38368
76 0.44579
96 0.17053
MIX 96
76 0.46286
96 0.42143
116 0.11571
MIX 116
96 0.81000
116 0.19000
MIX 16
16 0.90712
37 0.09288
MIX 37
16 0.57098
37 0.21656
57 0.21246
MIX 57
37 0.35027
57 0.45270
77 0.19703
MIX 77
57 0.38368
77 0.44579
97 0.17053
MIX 97
77 0.46286
97 0.42143
117 0.11571
MIX 117
97 0.81000
117 0.19000
MIX 17
17 0.90712
38 0.09288
MIX 38
17 0.57098
38 0.21656
58 0.21246
MIX 58
38 0.35027
58 0.45270
78 0.19703
MIX 78
58 0.38368
78 0.44579
98 0.17053
MIX 98
78 0.46286
98 0.42143
118 0.11571
MIX 118
98 0.81000
118 0.19000
MIX 18
18 0.90712
39 0.09288
MIX 39
18 0.57098
39 0.21656
59 0.21246
MIX 59
39 0.35027
59 0.45270
79 0.19703
MIX 79
59 0.38368
79 0.44579
99 0.17053
MIX 99
79 0.46286
99 0.42143
119 0.11571
MIX 119
99 0.81000
119 0.19000
MIX 19
19 0.90712
40 0.09288
MIX 40
19 0.57098
40 0.21656
60 0.21246
MIX 60
40 0.35027
60 0.45270
80 0.19703
MIX 80
60 0.38368
80 0.44579
100 0.17053
MIX 100
80 0.46286
100 0.42143
120 0.11571
MIX 120
100 0.81000
120 0.19000
MIX 20
20 0.90712
41 0.09288
MIX 41
20 0.57098
41 0.21656
61 0.21246
MIX 61
41 0.35027
61 0.45270
81 0.19703
MIX 81
61 0.38368
81 0.44579
101 0.17053
MIX 101
81 0.46286
101 0.42143
121 0.11571
MIX 121
101 0.81000
121 0.19000
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
PRINT
user_graph true
SELECTED_OUTPUT
file ex13c.sel
reset false
distance true
solution
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1
-headings Finite_Diff Na Cl
-start
10 plot_xy -1, -1, line_width = 0, symbol_size = 0
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
-end
END
-------------------------------
End of Run after 1.566 Seconds.
-------------------------------

456
phreeqc3-examples/examples_pc/ex13b.out
View File

@ -1,456 +0,0 @@
Input file: ..\examples\ex13b
Output file: ex13b.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 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
Explicit definition of first-order exchange factors.
SOLUTION 0 # 1 mmol/l NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
-----
TITLE
-----
Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
Explicit definition of first-order exchange factors.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 192
Density (g/cm3) = 0.99712
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.500e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.549e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.000e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
N(5) 1.000e-003
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
Na 1.000e-003
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
O(0) 5.110e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-41 # Column with KNO3
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-41
equilibrate 1
X 1.e-3
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
N(0) 1.351e-019
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
N(3) 2.120e-016
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
reset false
status false
MIX 1
1 .93038
22 .06962
MIX 2
2 .93038
23 .06962
MIX 3
3 .93038
24 .06962
MIX 4
4 .93038
25 .06962
MIX 5
5 .93038
26 .06962
MIX 6
6 .93038
27 .06962
MIX 7
7 .93038
28 .06962
MIX 8
8 .93038
29 .06962
MIX 9
9 .93038
30 .06962
MIX 10
10 .93038
31 .06962
MIX 11
11 .93038
32 .06962
MIX 12
12 .93038
33 .06962
MIX 13
13 .93038
34 .06962
MIX 14
14 .93038
35 .06962
MIX 15
15 .93038
36 .06962
MIX 16
16 .93038
37 .06962
MIX 17
17 .93038
38 .06962
MIX 18
18 .93038
39 .06962
MIX 19
19 .93038
40 .06962
MIX 20
20 .93038
41 .06962
MIX 22
1 .20886
22 .79114
MIX 23
2 .20886
23 .79114
MIX 24
3 .20886
24 .79114
MIX 25
4 .20886
25 .79114
MIX 26
5 .20886
26 .79114
MIX 27
6 .20886
27 .79114
MIX 28
7 .20886
28 .79114
MIX 29
8 .20886
29 .79114
MIX 30
9 .20886
30 .79114
MIX 31
10 .20886
31 .79114
MIX 32
11 .20886
32 .79114
MIX 33
12 .20886
33 .79114
MIX 34
13 .20886
34 .79114
MIX 35
14 .20886
35 .79114
MIX 36
15 .20886
36 .79114
MIX 37
16 .20886
37 .79114
MIX 38
17 .20886
38 .79114
MIX 39
18 .20886
39 .79114
MIX 40
19 .20886
40 .79114
MIX 41
20 .20886
41 .79114
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
SELECTED_OUTPUT
file ex13b.sel
reset false
distance true
solution
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1 Example 13B
-headings Distance Na Cl
-chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors"
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
-axis_scale x_axis 0 2
-axis_scale y_axis 0 0.8
-plot_concentration_vs x
-start
10 GRAPH_X DIST
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
-------------------------------
End of Run after 0.963 Seconds.
-------------------------------

41
phreeqc3-examples/examples_pc/ex13b.sel
View File

@ -1,41 +0,0 @@
soln dist_x Cl_mmol Na_mmol
1 0.05 9.6495e-001 8.8504e-001
2 0.15 9.1812e-001 6.9360e-001
3 0.25 8.4451e-001 4.3288e-001
4 0.35 7.1652e-001 1.9734e-001
5 0.45 4.9952e-001 6.0705e-002
6 0.55 2.4048e-001 1.1785e-002
7 0.65 7.2813e-002 1.4039e-003
8 0.75 1.3132e-002 9.9324e-005
9 0.85 1.2882e-003 3.8318e-006
10 0.95 5.2941e-005 6.2140e-008
11 1.05 0.0000e+000 0.0000e+000
12 1.15 0.0000e+000 0.0000e+000
13 1.25 0.0000e+000 0.0000e+000
14 1.35 0.0000e+000 0.0000e+000
15 1.45 0.0000e+000 0.0000e+000
16 1.55 0.0000e+000 0.0000e+000
17 1.65 0.0000e+000 0.0000e+000
18 1.75 0.0000e+000 0.0000e+000
19 1.85 0.0000e+000 0.0000e+000
20 1.95 0.0000e+000 0.0000e+000
1 0.05 7.5889e-003 2.0249e-002
2 0.15 1.7993e-002 5.0943e-002
3 0.25 3.3135e-002 1.0209e-001
4 0.35 5.3590e-002 1.7480e-001
5 0.45 8.0158e-002 2.5484e-001
6 0.55 1.1395e-001 3.1308e-001
7 0.65 1.5766e-001 3.2277e-001
8 0.75 2.1666e-001 2.7969e-001
9 0.85 2.9573e-001 2.0468e-001
10 0.95 3.8768e-001 1.2727e-001
11 1.05 4.6467e-001 6.7581e-002
12 1.15 4.9243e-001 3.0745e-002
13 1.25 4.5811e-001 1.1988e-002
14 1.35 3.7620e-001 3.9981e-003
15 1.45 2.7323e-001 1.1366e-003
16 1.55 1.7416e-001 2.7440e-004
17 1.65 9.6075e-002 5.6039e-005
18 1.75 4.5211e-002 9.6477e-006
19 1.85 1.7934e-002 1.3954e-006
20 1.95 6.4870e-003 1.7678e-007

776
phreeqc3-examples/examples_pc/ex13c.out
View File

@ -1,776 +0,0 @@
Input file: ..\examples\ex13c
Output file: ex13c.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 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
5 layer stagnant zone with finite differences.
SOLUTION 0 # 1 mmol/l NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
-----
TITLE
-----
Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
5 layer stagnant zone with finite differences.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 192
Density (g/cm3) = 0.99712
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.500e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.549e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.000e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
N(5) 1.000e-003
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
Na 1.000e-003
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
O(0) 5.110e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-121
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-121
equilibrate 1
X 1.e-3
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
N(0) 1.351e-019
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
N(3) 2.120e-016
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
reset false
status false
MIX 1
1 0.90712
22 0.09288
MIX 22
1 0.57098
22 0.21656
42 0.21246
MIX 42
22 0.35027
42 0.45270
62 0.19703
MIX 62
42 0.38368
62 0.44579
82 0.17053
MIX 82
62 0.46286
82 0.42143
102 0.11571
MIX 102
82 0.81000
102 0.19000
MIX 2
2 0.90712
23 0.09288
MIX 23
2 0.57098
23 0.21656
43 0.21246
MIX 43
23 0.35027
43 0.45270
63 0.19703
MIX 63
43 0.38368
63 0.44579
83 0.17053
MIX 83
63 0.46286
83 0.42143
103 0.11571
MIX 103
83 0.81000
103 0.19000
MIX 3
3 0.90712
24 0.09288
MIX 24
3 0.57098
24 0.21656
44 0.21246
MIX 44
24 0.35027
44 0.45270
64 0.19703
MIX 64
44 0.38368
64 0.44579
84 0.17053
MIX 84
64 0.46286
84 0.42143
104 0.11571
MIX 104
84 0.81000
104 0.19000
MIX 4
4 0.90712
25 0.09288
MIX 25
4 0.57098
25 0.21656
45 0.21246
MIX 45
25 0.35027
45 0.45270
65 0.19703
MIX 65
45 0.38368
65 0.44579
85 0.17053
MIX 85
65 0.46286
85 0.42143
105 0.11571
MIX 105
85 0.81000
105 0.19000
MIX 5
5 0.90712
26 0.09288
MIX 26
5 0.57098
26 0.21656
46 0.21246
MIX 46
26 0.35027
46 0.45270
66 0.19703
MIX 66
46 0.38368
66 0.44579
86 0.17053
MIX 86
66 0.46286
86 0.42143
106 0.11571
MIX 106
86 0.81000
106 0.19000
MIX 6
6 0.90712
27 0.09288
MIX 27
6 0.57098
27 0.21656
47 0.21246
MIX 47
27 0.35027
47 0.45270
67 0.19703
MIX 67
47 0.38368
67 0.44579
87 0.17053
MIX 87
67 0.46286
87 0.42143
107 0.11571
MIX 107
87 0.81000
107 0.19000
MIX 7
7 0.90712
28 0.09288
MIX 28
7 0.57098
28 0.21656
48 0.21246
MIX 48
28 0.35027
48 0.45270
68 0.19703
MIX 68
48 0.38368
68 0.44579
88 0.17053
MIX 88
68 0.46286
88 0.42143
108 0.11571
MIX 108
88 0.81000
108 0.19000
MIX 8
8 0.90712
29 0.09288
MIX 29
8 0.57098
29 0.21656
49 0.21246
MIX 49
29 0.35027
49 0.45270
69 0.19703
MIX 69
49 0.38368
69 0.44579
89 0.17053
MIX 89
69 0.46286
89 0.42143
109 0.11571
MIX 109
89 0.81000
109 0.19000
MIX 9
9 0.90712
30 0.09288
MIX 30
9 0.57098
30 0.21656
50 0.21246
MIX 50
30 0.35027
50 0.45270
70 0.19703
MIX 70
50 0.38368
70 0.44579
90 0.17053
MIX 90
70 0.46286
90 0.42143
110 0.11571
MIX 110
90 0.81000
110 0.19000
MIX 10
10 0.90712
31 0.09288
MIX 31
10 0.57098
31 0.21656
51 0.21246
MIX 51
31 0.35027
51 0.45270
71 0.19703
MIX 71
51 0.38368
71 0.44579
91 0.17053
MIX 91
71 0.46286
91 0.42143
111 0.11571
MIX 111
91 0.81000
111 0.19000
MIX 11
11 0.90712
32 0.09288
MIX 32
11 0.57098
32 0.21656
52 0.21246
MIX 52
32 0.35027
52 0.45270
72 0.19703
MIX 72
52 0.38368
72 0.44579
92 0.17053
MIX 92
72 0.46286
92 0.42143
112 0.11571
MIX 112
92 0.81000
112 0.19000
MIX 12
12 0.90712
33 0.09288
MIX 33
12 0.57098
33 0.21656
53 0.21246
MIX 53
33 0.35027
53 0.45270
73 0.19703
MIX 73
53 0.38368
73 0.44579
93 0.17053
MIX 93
73 0.46286
93 0.42143
113 0.11571
MIX 113
93 0.81000
113 0.19000
MIX 13
13 0.90712
34 0.09288
MIX 34
13 0.57098
34 0.21656
54 0.21246
MIX 54
34 0.35027
54 0.45270
74 0.19703
MIX 74
54 0.38368
74 0.44579
94 0.17053
MIX 94
74 0.46286
94 0.42143
114 0.11571
MIX 114
94 0.81000
114 0.19000
MIX 14
14 0.90712
35 0.09288
MIX 35
14 0.57098
35 0.21656
55 0.21246
MIX 55
35 0.35027
55 0.45270
75 0.19703
MIX 75
55 0.38368
75 0.44579
95 0.17053
MIX 95
75 0.46286
95 0.42143
115 0.11571
MIX 115
95 0.81000
115 0.19000
MIX 15
15 0.90712
36 0.09288
MIX 36
15 0.57098
36 0.21656
56 0.21246
MIX 56
36 0.35027
56 0.45270
76 0.19703
MIX 76
56 0.38368
76 0.44579
96 0.17053
MIX 96
76 0.46286
96 0.42143
116 0.11571
MIX 116
96 0.81000
116 0.19000
MIX 16
16 0.90712
37 0.09288
MIX 37
16 0.57098
37 0.21656
57 0.21246
MIX 57
37 0.35027
57 0.45270
77 0.19703
MIX 77
57 0.38368
77 0.44579
97 0.17053
MIX 97
77 0.46286
97 0.42143
117 0.11571
MIX 117
97 0.81000
117 0.19000
MIX 17
17 0.90712
38 0.09288
MIX 38
17 0.57098
38 0.21656
58 0.21246
MIX 58
38 0.35027
58 0.45270
78 0.19703
MIX 78
58 0.38368
78 0.44579
98 0.17053
MIX 98
78 0.46286
98 0.42143
118 0.11571
MIX 118
98 0.81000
118 0.19000
MIX 18
18 0.90712
39 0.09288
MIX 39
18 0.57098
39 0.21656
59 0.21246
MIX 59
39 0.35027
59 0.45270
79 0.19703
MIX 79
59 0.38368
79 0.44579
99 0.17053
MIX 99
79 0.46286
99 0.42143
119 0.11571
MIX 119
99 0.81000
119 0.19000
MIX 19
19 0.90712
40 0.09288
MIX 40
19 0.57098
40 0.21656
60 0.21246
MIX 60
40 0.35027
60 0.45270
80 0.19703
MIX 80
60 0.38368
80 0.44579
100 0.17053
MIX 100
80 0.46286
100 0.42143
120 0.11571
MIX 120
100 0.81000
120 0.19000
MIX 20
20 0.90712
41 0.09288
MIX 41
20 0.57098
41 0.21656
61 0.21246
MIX 61
41 0.35027
61 0.45270
81 0.19703
MIX 81
61 0.38368
81 0.44579
101 0.17053
MIX 101
81 0.46286
101 0.42143
121 0.11571
MIX 121
101 0.81000
121 0.19000
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
SELECTED_OUTPUT
file ex13c.sel
reset false
distance true
solution
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1 Example 13C
-headings Distance Na Cl
-chart_title "Dual Porosity, Finite-Difference Approximation"
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
-axis_scale x_axis 0 2
-axis_scale y_axis 0 0.8
-plot_concentration_vs x
-start
10 GRAPH_X DIST
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
-------------------------------
End of Run after 1.281 Seconds.
-------------------------------

41
phreeqc3-examples/examples_pc/ex13c.sel
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@ -1,41 +0,0 @@
soln dist_x Cl_mmol Na_mmol
1 0.05 9.7683e-001 8.8829e-001
2 0.15 9.4255e-001 6.9066e-001
3 0.25 8.7253e-001 4.2503e-001
4 0.35 7.2600e-001 1.9091e-001
5 0.45 4.8246e-001 5.8021e-002
6 0.55 2.2239e-001 1.1177e-002
7 0.65 6.5489e-002 1.3256e-003
8 0.75 1.1639e-002 9.3569e-005
9 0.85 1.1350e-003 3.6065e-006
10 0.95 4.6646e-005 5.8485e-008
11 1.05 0.0000e+000 0.0000e+000
12 1.15 0.0000e+000 0.0000e+000
13 1.25 0.0000e+000 0.0000e+000
14 1.35 0.0000e+000 0.0000e+000
15 1.45 0.0000e+000 0.0000e+000
16 1.55 0.0000e+000 0.0000e+000
17 1.65 0.0000e+000 0.0000e+000
18 1.75 0.0000e+000 0.0000e+000
19 1.85 0.0000e+000 0.0000e+000
20 1.95 0.0000e+000 0.0000e+000
1 0.05 4.7101e-003 1.6916e-002
2 0.15 1.0234e-002 4.9729e-002
3 0.25 1.8109e-002 1.0883e-001
4 0.35 2.9565e-002 1.9194e-001
5 0.45 4.7408e-002 2.7841e-001
6 0.55 7.7191e-002 3.3492e-001
7 0.65 1.2832e-001 3.3632e-001
8 0.75 2.1109e-001 2.8375e-001
9 0.85 3.2572e-001 2.0251e-001
10 0.95 4.4908e-001 1.2304e-001
11 1.05 5.3819e-001 6.3977e-002
12 1.15 5.5716e-001 2.8554e-002
13 1.25 5.0158e-001 1.0943e-002
14 1.35 3.9581e-001 3.5935e-003
15 1.45 2.7424e-001 1.0078e-003
16 1.55 1.6586e-001 2.4047e-004
17 1.65 8.6688e-002 4.8621e-005
18 1.75 3.8743e-002 8.3007e-006
19 1.85 1.4669e-002 1.1922e-006
20 1.95 5.0940e-003 1.5016e-007

1060
phreeqc3-examples/examples_pc/ex14.out
View File

File diff suppressed because it is too large Load Diff

202
phreeqc3-examples/examples_pc/ex14.sel
View File

@ -1,202 +0,0 @@
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
1 4.6453e-001 1.6192e-001 5.4020e+000 2.5000e-002 5.9357e+000 0.0000e+000
1 3.0943e-004 2.2001e-004 9.3424e-002 2.2422e-003 7.2906e+000 2.7655e+000
2 2.6159e-005 1.7418e-005 2.2725e-002 2.8286e-001 8.7231e+000 2.7652e+000
3 1.4677e-005 9.0598e-006 1.4460e-002 1.6324e+000 9.1924e+000 2.7636e+000
4 1.2943e-005 7.7962e-006 1.2497e-002 2.6548e+000 9.3254e+000 2.7610e+000
5 1.2579e-005 7.5316e-006 1.1727e-002 3.0534e+000 9.3635e+000 2.7579e+000
6 1.2623e-005 7.5661e-006 1.1340e-002 3.0976e+000 9.3667e+000 2.7548e+000
7 1.2835e-005 7.7226e-006 1.1107e-002 2.9842e+000 9.3555e+000 2.7518e+000
8 1.3126e-005 7.9378e-006 1.0942e-002 2.8118e+000 9.3383e+000 2.7490e+000
9 1.3462e-005 8.1851e-006 1.0812e-002 2.6241e+000 9.3186e+000 2.7464e+000
10 1.3825e-005 8.4530e-006 1.0700e-002 2.4390e+000 9.2980e+000 2.7439e+000
11 1.4210e-005 8.7365e-006 1.0599e-002 2.2634e+000 9.2770e+000 2.7417e+000
12 1.4613e-005 9.0335e-006 1.0505e-002 2.0993e+000 9.2560e+000 2.7396e+000
13 1.5033e-005 9.3435e-006 1.0417e-002 1.9469e+000 9.2351e+000 2.7376e+000
14 1.5472e-005 9.6667e-006 1.0334e-002 1.8055e+000 9.2144e+000 2.7358e+000
15 1.5929e-005 1.0004e-005 1.0256e-002 1.6745e+000 9.1938e+000 2.7342e+000
16 1.6406e-005 1.0355e-005 1.0181e-002 1.5530e+000 9.1732e+000 2.7326e+000
17 1.6904e-005 1.0722e-005 1.0109e-002 1.4402e+000 9.1528e+000 2.7312e+000
18 1.7424e-005 1.1106e-005 1.0041e-002 1.3355e+000 9.1325e+000 2.7298e+000
19 1.7968e-005 1.1506e-005 9.9757e-003 1.2382e+000 9.1122e+000 2.7286e+000
20 1.8537e-005 1.1926e-005 9.9132e-003 1.1478e+000 9.0919e+000 2.7274e+000
21 1.9133e-005 1.2365e-005 9.8533e-003 1.0637e+000 9.0716e+000 2.7264e+000
22 1.9757e-005 1.2825e-005 9.7958e-003 9.8549e-001 9.0514e+000 2.7254e+000
23 2.0412e-005 1.3308e-005 9.7405e-003 9.1268e-001 9.0311e+000 2.7245e+000
24 2.1099e-005 1.3814e-005 9.6874e-003 8.4492e-001 9.0109e+000 2.7236e+000
25 2.1821e-005 1.4346e-005 9.6361e-003 7.8183e-001 8.9905e+000 2.7229e+000
26 2.2579e-005 1.4906e-005 9.5867e-003 7.2311e-001 8.9702e+000 2.7221e+000
27 2.3378e-005 1.5494e-005 9.5390e-003 6.6843e-001 8.9497e+000 2.7215e+000
28 2.4218e-005 1.6113e-005 9.4929e-003 6.1754e-001 8.9292e+000 2.7208e+000
29 2.5103e-005 1.6766e-005 9.4483e-003 5.7018e-001 8.9086e+000 2.7203e+000
30 2.6037e-005 1.7454e-005 9.4051e-003 5.2610e-001 8.8878e+000 2.7198e+000
31 2.7022e-005 1.8181e-005 9.3631e-003 4.8509e-001 8.8670e+000 2.7193e+000
32 2.8063e-005 1.8948e-005 9.3223e-003 4.4696e-001 8.8460e+000 2.7188e+000
33 2.9163e-005 1.9759e-005 9.2827e-003 4.1150e-001 8.8249e+000 2.7184e+000
34 3.0327e-005 2.0617e-005 9.2440e-003 3.7856e-001 8.8037e+000 2.7180e+000
35 3.1559e-005 2.1525e-005 9.2063e-003 3.4795e-001 8.7823e+000 2.7177e+000
36 3.2865e-005 2.2488e-005 9.1694e-003 3.1954e-001 8.7607e+000 2.7174e+000
37 3.4249e-005 2.3508e-005 9.1333e-003 2.9318e-001 8.7389e+000 2.7171e+000
38 3.5719e-005 2.4592e-005 9.0978e-003 2.6874e-001 8.7170e+000 2.7168e+000
39 3.7281e-005 2.5744e-005 9.0629e-003 2.4608e-001 8.6948e+000 2.7166e+000
40 3.8942e-005 2.6968e-005 9.0286e-003 2.2511e-001 8.6725e+000 2.7163e+000
41 4.0710e-005 2.8271e-005 8.9947e-003 2.0570e-001 8.6499e+000 2.7161e+000
42 4.2594e-005 2.9660e-005 8.9611e-003 1.8776e-001 8.6271e+000 2.7159e+000
43 4.4602e-005 3.1141e-005 8.9277e-003 1.7119e-001 8.6040e+000 2.7158e+000
44 4.6746e-005 3.2721e-005 8.8945e-003 1.5589e-001 8.5807e+000 2.7156e+000
45 4.9037e-005 3.4410e-005 8.8614e-003 1.4179e-001 8.5571e+000 2.7155e+000
46 5.1488e-005 3.6217e-005 8.8282e-003 1.2880e-001 8.5333e+000 2.7153e+000
47 5.4112e-005 3.8151e-005 8.7948e-003 1.1685e-001 8.5091e+000 2.7152e+000
48 5.6924e-005 4.0224e-005 8.7612e-003 1.0587e-001 8.4847e+000 2.7151e+000
49 5.9940e-005 4.2448e-005 8.7273e-003 9.5794e-002 8.4600e+000 2.7150e+000
50 6.3181e-005 4.4837e-005 8.6928e-003 8.6555e-002 8.4349e+000 2.7149e+000
51 6.6665e-005 4.7406e-005 8.6577e-003 7.8095e-002 8.4095e+000 2.7149e+000
52 7.0414e-005 5.0170e-005 8.6218e-003 7.0361e-002 8.3838e+000 2.7148e+000
53 7.4455e-005 5.3149e-005 8.5850e-003 6.3299e-002 8.3578e+000 2.7147e+000
54 7.8813e-005 5.6363e-005 8.5471e-003 5.6860e-002 8.3314e+000 2.7147e+000
55 8.3520e-005 5.9832e-005 8.5078e-003 5.1000e-002 8.3046e+000 2.7146e+000
56 8.8607e-005 6.3583e-005 8.4672e-003 4.5673e-002 8.2775e+000 2.7146e+000
57 9.4113e-005 6.7643e-005 8.4248e-003 4.0840e-002 8.2499e+000 2.7145e+000
58 1.0008e-004 7.2040e-005 8.3805e-003 3.6462e-002 8.2221e+000 2.7145e+000
59 1.0655e-004 7.6810e-005 8.3341e-003 3.2503e-002 8.1938e+000 2.7145e+000
60 1.1357e-004 8.1987e-005 8.2852e-003 2.8929e-002 8.1651e+000 2.7144e+000
61 1.2120e-004 8.7613e-005 8.2336e-003 2.5710e-002 8.1361e+000 2.7144e+000
62 1.2950e-004 9.3732e-005 8.1789e-003 2.2816e-002 8.1066e+000 2.7144e+000
63 1.3853e-004 1.0039e-004 8.1209e-003 2.0218e-002 8.0768e+000 2.7144e+000
64 1.4837e-004 1.0765e-004 8.0591e-003 1.7892e-002 8.0466e+000 2.7143e+000
65 1.5910e-004 1.1556e-004 7.9932e-003 1.5813e-002 8.0161e+000 2.7143e+000
66 1.7081e-004 1.2419e-004 7.9227e-003 1.3959e-002 7.9852e+000 2.7143e+000
67 1.8358e-004 1.3361e-004 7.8471e-003 1.2309e-002 7.9539e+000 2.7143e+000
68 1.9752e-004 1.4389e-004 7.7660e-003 1.0844e-002 7.9224e+000 2.7143e+000
69 2.1274e-004 1.5511e-004 7.6790e-003 9.5458e-003 7.8906e+000 2.7143e+000
70 2.2937e-004 1.6737e-004 7.5853e-003 8.3980e-003 7.8585e+000 2.7143e+000
71 2.4751e-004 1.8075e-004 7.4846e-003 7.3854e-003 7.8262e+000 2.7143e+000
72 2.6730e-004 1.9534e-004 7.3762e-003 6.4940e-003 7.7938e+000 2.7143e+000
73 2.8887e-004 2.1125e-004 7.2597e-003 5.7109e-003 7.7612e+000 2.7143e+000
74 3.1236e-004 2.2857e-004 7.1345e-003 5.0245e-003 7.7286e+000 2.7142e+000
75 3.3789e-004 2.4740e-004 7.0000e-003 4.4239e-003 7.6961e+000 2.7142e+000
76 3.6560e-004 2.6783e-004 6.8559e-003 3.8994e-003 7.6636e+000 2.7142e+000
77 3.9559e-004 2.8995e-004 6.7018e-003 3.4422e-003 7.6313e+000 2.7142e+000
78 4.2798e-004 3.1383e-004 6.5374e-003 3.0443e-003 7.5993e+000 2.7142e+000
79 4.6283e-004 3.3953e-004 6.3625e-003 2.6986e-003 7.5677e+000 2.7142e+000
80 5.0021e-004 3.6709e-004 6.1772e-003 2.3985e-003 7.5366e+000 2.7142e+000
81 5.4012e-004 3.9652e-004 5.9816e-003 2.1385e-003 7.5060e+000 2.7142e+000
82 5.8254e-004 4.2780e-004 5.7762e-003 1.9132e-003 7.4761e+000 2.7142e+000
83 6.2739e-004 4.6087e-004 5.5614e-003 1.7183e-003 7.4470e+000 2.7142e+000
84 6.7454e-004 4.9563e-004 5.3382e-003 1.5497e-003 7.4188e+000 2.7142e+000
85 7.2358e-004 5.3221e-004 5.1073e-003 1.4038e-003 7.3915e+000 2.7142e+000
86 7.7382e-004 5.7087e-004 4.8697e-003 1.2774e-003 7.3652e+000 2.7142e+000
87 8.2560e-004 6.1078e-004 4.6276e-003 1.1682e-003 7.3400e+000 2.7142e+000
88 8.7856e-004 6.5165e-004 4.3825e-003 1.0737e-003 7.3161e+000 2.7142e+000
89 9.3234e-004 6.9319e-004 4.1359e-003 9.9206e-004 7.2933e+000 2.7142e+000
90 9.8651e-004 7.3509e-004 3.8897e-003 9.2141e-004 7.2719e+000 2.7142e+000
91 1.0407e-003 7.7702e-004 3.6457e-003 8.6024e-004 7.2518e+000 2.7142e+000
92 1.0944e-003 8.1866e-004 3.4056e-003 8.0723e-004 7.2329e+000 2.7142e+000
93 1.1474e-003 8.5969e-004 3.1709e-003 7.6124e-004 7.2154e+000 2.7142e+000
94 1.1991e-003 8.9982e-004 2.9433e-003 7.2129e-004 7.1991e+000 2.7142e+000
95 1.2493e-003 9.3877e-004 2.7240e-003 6.8656e-004 7.1841e+000 2.7142e+000
96 1.2977e-003 9.7631e-004 2.5141e-003 6.5633e-004 7.1702e+000 2.7142e+000
97 1.3440e-003 1.0122e-003 2.3144e-003 6.2998e-004 7.1575e+000 2.7142e+000
98 1.3880e-003 1.0464e-003 2.1255e-003 6.0699e-004 7.1459e+000 2.7142e+000
99 1.4296e-003 1.0787e-003 1.9480e-003 5.8690e-004 7.1353e+000 2.7142e+000
100 1.4687e-003 1.1091e-003 1.7820e-003 5.6934e-004 7.1256e+000 2.7142e+000
101 1.5053e-003 1.1374e-003 1.6275e-003 5.5397e-004 7.1169e+000 2.7142e+000
102 1.5393e-003 1.1638e-003 1.4844e-003 5.4049e-004 7.1089e+000 2.7142e+000
103 1.5708e-003 1.1882e-003 1.3524e-003 5.2867e-004 7.1018e+000 2.7142e+000
104 1.5998e-003 1.2106e-003 1.2311e-003 5.1829e-004 7.0953e+000 2.7142e+000
105 1.6265e-003 1.2313e-003 1.1201e-003 5.0918e-004 7.0895e+000 2.7142e+000
106 1.6509e-003 1.2501e-003 1.0188e-003 5.0116e-004 7.0843e+000 2.7142e+000
107 1.6732e-003 1.2673e-003 9.2670e-004 4.9410e-004 7.0796e+000 2.7142e+000
108 1.6935e-003 1.2829e-003 8.4311e-004 4.8789e-004 7.0754e+000 2.7142e+000
109 1.7119e-003 1.2970e-003 7.6746e-004 4.8241e-004 7.0717e+000 2.7142e+000
110 1.7286e-003 1.3098e-003 6.9914e-004 4.7758e-004 7.0683e+000 2.7142e+000
111 1.7436e-003 1.3213e-003 6.3758e-004 4.7332e-004 7.0653e+000 2.7142e+000
112 1.7572e-003 1.3316e-003 5.8220e-004 4.6957e-004 7.0627e+000 2.7142e+000
113 1.7694e-003 1.3409e-003 5.3246e-004 4.6625e-004 7.0603e+000 2.7142e+000
114 1.7805e-003 1.3492e-003 4.8786e-004 4.6332e-004 7.0582e+000 2.7142e+000
115 1.7903e-003 1.3567e-003 4.4791e-004 4.6073e-004 7.0563e+000 2.7142e+000
116 1.7992e-003 1.3633e-003 4.1217e-004 4.5845e-004 7.0546e+000 2.7142e+000
117 1.8072e-003 1.3693e-003 3.8023e-004 4.5642e-004 7.0531e+000 2.7142e+000
118 1.8143e-003 1.3745e-003 3.5172e-004 4.5464e-004 7.0518e+000 2.7142e+000
119 1.8207e-003 1.3792e-003 3.2628e-004 4.5306e-004 7.0506e+000 2.7142e+000
120 1.8264e-003 1.3834e-003 3.0360e-004 4.5166e-004 7.0495e+000 2.7142e+000
121 1.8315e-003 1.3871e-003 2.8340e-004 4.5042e-004 7.0486e+000 2.7142e+000
122 1.8360e-003 1.3904e-003 2.6542e-004 4.4933e-004 7.0478e+000 2.7142e+000
123 1.8401e-003 1.3933e-003 2.4942e-004 4.4836e-004 7.0471e+000 2.7142e+000
124 1.8438e-003 1.3958e-003 2.3518e-004 4.4751e-004 7.0464e+000 2.7142e+000
125 1.8470e-003 1.3981e-003 2.2253e-004 4.4675e-004 7.0458e+000 2.7142e+000
126 1.8500e-003 1.4001e-003 2.1128e-004 4.4608e-004 7.0453e+000 2.7142e+000
127 1.8526e-003 1.4018e-003 2.0129e-004 4.4549e-004 7.0449e+000 2.7142e+000
128 1.8549e-003 1.4034e-003 1.9242e-004 4.4497e-004 7.0445e+000 2.7142e+000
129 1.8570e-003 1.4047e-003 1.8454e-004 4.4450e-004 7.0441e+000 2.7142e+000
130 1.8589e-003 1.4059e-003 1.7754e-004 4.4410e-004 7.0438e+000 2.7142e+000
131 1.8606e-003 1.4069e-003 1.7133e-004 4.4373e-004 7.0435e+000 2.7142e+000
132 1.8621e-003 1.4078e-003 1.6582e-004 4.4341e-004 7.0433e+000 2.7142e+000
133 1.8635e-003 1.4086e-003 1.6093e-004 4.4313e-004 7.0430e+000 2.7142e+000
134 1.8647e-003 1.4093e-003 1.5660e-004 4.4288e-004 7.0429e+000 2.7142e+000
135 1.8658e-003 1.4099e-003 1.5275e-004 4.4266e-004 7.0427e+000 2.7142e+000
136 1.8668e-003 1.4104e-003 1.4934e-004 4.4246e-004 7.0425e+000 2.7142e+000
137 1.8677e-003 1.4108e-003 1.4631e-004 4.4229e-004 7.0424e+000 2.7142e+000
138 1.8685e-003 1.4112e-003 1.4363e-004 4.4214e-004 7.0423e+000 2.7142e+000
139 1.8692e-003 1.4115e-003 1.4125e-004 4.4201e-004 7.0422e+000 2.7142e+000
140 1.8699e-003 1.4117e-003 1.3914e-004 4.4189e-004 7.0421e+000 2.7142e+000
141 1.8705e-003 1.4119e-003 1.3727e-004 4.4178e-004 7.0420e+000 2.7142e+000
142 1.8711e-003 1.4121e-003 1.3561e-004 4.4169e-004 7.0419e+000 2.7142e+000
143 1.8716e-003 1.4122e-003 1.3414e-004 4.4161e-004 7.0419e+000 2.7142e+000
144 1.8721e-003 1.4123e-003 1.3284e-004 4.4154e-004 7.0418e+000 2.7142e+000
145 1.8725e-003 1.4124e-003 1.3168e-004 4.4148e-004 7.0418e+000 2.7142e+000
146 1.8729e-003 1.4125e-003 1.3066e-004 4.4142e-004 7.0417e+000 2.7142e+000
147 1.8733e-003 1.4125e-003 1.2975e-004 4.4138e-004 7.0417e+000 2.7142e+000
148 1.8736e-003 1.4125e-003 1.2895e-004 4.4133e-004 7.0416e+000 2.7142e+000
149 1.8740e-003 1.4125e-003 1.2824e-004 4.4130e-004 7.0416e+000 2.7142e+000
150 1.8743e-003 1.4125e-003 1.2760e-004 4.4127e-004 7.0416e+000 2.7142e+000
151 1.8745e-003 1.4125e-003 1.2704e-004 4.4124e-004 7.0416e+000 2.7142e+000
152 1.8748e-003 1.4124e-003 1.2655e-004 4.4121e-004 7.0416e+000 2.7142e+000
153 1.8751e-003 1.4124e-003 1.2611e-004 4.4119e-004 7.0415e+000 2.7142e+000
154 1.8753e-003 1.4123e-003 1.2572e-004 4.4118e-004 7.0415e+000 2.7142e+000
155 1.8755e-003 1.4123e-003 1.2537e-004 4.4116e-004 7.0415e+000 2.7142e+000
156 1.8757e-003 1.4122e-003 1.2507e-004 4.4115e-004 7.0415e+000 2.7142e+000
157 1.8759e-003 1.4121e-003 1.2480e-004 4.4114e-004 7.0415e+000 2.7142e+000
158 1.8761e-003 1.4120e-003 1.2456e-004 4.4113e-004 7.0415e+000 2.7142e+000
159 1.8763e-003 1.4119e-003 1.2434e-004 4.4112e-004 7.0415e+000 2.7142e+000
160 1.8765e-003 1.4118e-003 1.2415e-004 4.4111e-004 7.0415e+000 2.7142e+000
161 1.8767e-003 1.4117e-003 1.2399e-004 4.4111e-004 7.0415e+000 2.7142e+000
162 1.8768e-003 1.4116e-003 1.2384e-004 4.4110e-004 7.0415e+000 2.7142e+000
163 1.8770e-003 1.4115e-003 1.2371e-004 4.4110e-004 7.0415e+000 2.7142e+000
164 1.8772e-003 1.4114e-003 1.2359e-004 4.4110e-004 7.0415e+000 2.7142e+000
165 1.8773e-003 1.4113e-003 1.2349e-004 4.4110e-004 7.0415e+000 2.7142e+000
166 1.8775e-003 1.4112e-003 1.2340e-004 4.4110e-004 7.0415e+000 2.7142e+000
167 1.8776e-003 1.4111e-003 1.2331e-004 4.4110e-004 7.0415e+000 2.7142e+000
168 1.8778e-003 1.4110e-003 1.2324e-004 4.4110e-004 7.0415e+000 2.7142e+000
169 1.8779e-003 1.4109e-003 1.2318e-004 4.4110e-004 7.0415e+000 2.7142e+000
170 1.8781e-003 1.4108e-003 1.2312e-004 4.4110e-004 7.0415e+000 2.7142e+000
171 1.8782e-003 1.4107e-003 1.2307e-004 4.4110e-004 7.0415e+000 2.7142e+000
172 1.8783e-003 1.4106e-003 1.2303e-004 4.4110e-004 7.0415e+000 2.7142e+000
173 1.8785e-003 1.4105e-003 1.2299e-004 4.4111e-004 7.0415e+000 2.7142e+000
174 1.8786e-003 1.4104e-003 1.2295e-004 4.4111e-004 7.0415e+000 2.7142e+000
175 1.8787e-003 1.4102e-003 1.2292e-004 4.4111e-004 7.0415e+000 2.7142e+000
176 1.8788e-003 1.4101e-003 1.2290e-004 4.4111e-004 7.0415e+000 2.7142e+000
177 1.8790e-003 1.4100e-003 1.2287e-004 4.4112e-004 7.0415e+000 2.7142e+000
178 1.8791e-003 1.4099e-003 1.2285e-004 4.4112e-004 7.0415e+000 2.7142e+000
179 1.8792e-003 1.4098e-003 1.2283e-004 4.4112e-004 7.0415e+000 2.7142e+000
180 1.8793e-003 1.4097e-003 1.2281e-004 4.4113e-004 7.0415e+000 2.7142e+000
181 1.8795e-003 1.4096e-003 1.2280e-004 4.4113e-004 7.0415e+000 2.7142e+000
182 1.8796e-003 1.4095e-003 1.2279e-004 4.4113e-004 7.0415e+000 2.7142e+000
183 1.8797e-003 1.4094e-003 1.2277e-004 4.4114e-004 7.0415e+000 2.7142e+000
184 1.8798e-003 1.4093e-003 1.2276e-004 4.4114e-004 7.0415e+000 2.7142e+000
185 1.8799e-003 1.4092e-003 1.2275e-004 4.4114e-004 7.0415e+000 2.7142e+000
186 1.8800e-003 1.4091e-003 1.2275e-004 4.4115e-004 7.0415e+000 2.7142e+000
187 1.8801e-003 1.4090e-003 1.2274e-004 4.4115e-004 7.0415e+000 2.7142e+000
188 1.8803e-003 1.4089e-003 1.2273e-004 4.4115e-004 7.0415e+000 2.7142e+000
189 1.8804e-003 1.4088e-003 1.2273e-004 4.4116e-004 7.0415e+000 2.7142e+000
190 1.8805e-003 1.4087e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000
191 1.8806e-003 1.4086e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000
192 1.8807e-003 1.4085e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000
193 1.8808e-003 1.4084e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000
194 1.8809e-003 1.4083e-003 1.2271e-004 4.4118e-004 7.0415e+000 2.7142e+000
195 1.8810e-003 1.4082e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000
196 1.8811e-003 1.4081e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000
197 1.8812e-003 1.4080e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000
198 1.8813e-003 1.4079e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000
199 1.8814e-003 1.4078e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000
200 1.8815e-003 1.4077e-003 1.2269e-004 4.4120e-004 7.0415e+000 2.7142e+000

218
phreeqc3-examples/examples_pc/ex15.out
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@ -1,218 +0,0 @@
Input file: ..\examples\ex15
Output file: ex15.out
Database file: ..\examples\ex15.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
***********
PRINT
reset false
status false
SOLUTION 0 Pulse solution with NTA and cobalt
units umol/L
pH 6
C .49
O(0) 62.5
Nta 5.23
Co 5.23
Na 1000
Cl 1000
SOLUTION 1-10 Background solution initially filling column
units umol/L
pH 6
C .49
O(0) 62.5
Na 1000
Cl 1000
COPY solution 0 100 # for use later on, and in
COPY solution 1 101 # 20 cells model
END
RATES Rate expressions for the four kinetic reactions
HNTA-2
start
10 Ks = 7.64e-7
20 Ka = 6.25e-6
30 qm = 1.407e-3/3600
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
50 f2 = MOL("O2")/(Ka + MOL("O2"))
60 rate = -qm * KIN("Biomass") * f1 * f2
70 moles = rate * TIME
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
90 SAVE moles
end
Biomass
start
10 Y = 65.14
20 b = 0.00208/3600
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
40 rate = -Y*rate -b*M
50 moles = -rate * TIME
60 if (M + moles) < 0 then moles = -M
70 SAVE moles
end
Co_sorption
start
10 km = 1/3600
20 kd = 5.07e-3
30 solids = 3.75e3
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
CoNta_sorption
start
10 km = 1/3600
20 kd = 5.33e-4
30 solids = 3.75e3
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
KINETICS 1-10 Four kinetic reactions for all cells
HNTA-2
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
Biomass
formula H 0.0
m 1.36e-4
Co_sorption
formula CoCl2
m 0.0
tol 1e-11
CoNta_sorption
formula NaCoNta
m 0.0
tol 1e-11
COPY kinetics 1 101 # to use with 20 cells
END
SELECTED_OUTPUT
file ex15.sel
molalities Nta-3 CoNta- HNta-2 Co+2
USER_PUNCH
headings hours Co_sorb CoNta_sorb Biomass
start
10 punch TOTAL_TIME/3600 + 3600/2/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
USER_GRAPH 1 Example 15
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species"
-axis_titles "Time, in hours" "Micromoles per kilogram water" "pH"
-axis_scale x_axis 0 75
-axis_scale y_axis 0 4
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
-plot_concentration_vs t
-start
10 x = TOTAL_TIME/3600 + 3600/2/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-end
USER_GRAPH 2 Example 15
-headings 10_cells: Co+2 CoNTA- Biomass
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species"
-axis_titles "Time, in hours" "Nanomoles per kilogram water" "Biomass, in milligrams per liter"
-axis_scale x_axis 0 75
-axis_scale y_axis 0 2
-axis_scale secondary_y_axis 0 0.4
-plot_concentration_vs t
-start
10 x = TOTAL_TIME/3600 + 3600/2/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
punch_frequency 1
print_cells 10
print_frequency 5
COPY solution 101 0 # initial column solution becomes influent
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20
END
USER_PUNCH
start
10 punch TOTAL_TIME/3600 + 3600/4/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
USER_GRAPH 1
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
-end
USER_GRAPH 2
-headings 20_cells: Co+2 CoNTA- Biomass
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
punch_frequency 2
print_cells 20
print_frequency 10
COPY cell 101 0
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
--------------------------------
End of Run after 14.903 Seconds.
--------------------------------

155
phreeqc3-examples/examples_pc/ex15.sel
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@ -1,155 +0,0 @@
sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass
1 transp 10 9.5 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 5.0000e-001 0.0000e+000 0.0000e+000 0.0000e+000
1 transp 10 9.5 3600 1 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.5000e+000 0.0000e+000 0.0000e+000 1.3572e-004
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e+000 0.0000e+000 0.0000e+000 1.3544e-004
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.5000e+000 0.0000e+000 0.0000e+000 1.3515e-004
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.5000e+000 0.0000e+000 0.0000e+000 1.3487e-004
1 transp 10 9.5 18000 5 6 14.3937 4.1636e-017 4.8355e-019 8.3075e-013 2.3172e-014 5.5000e+000 6.1781e-018 1.4377e-022 1.3459e-004
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3586e-015 7.6671e-015 1.0687e-010 2.8548e-012 6.5000e+000 1.0994e-015 2.6066e-018 1.3431e-004
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-013 3.4338e-012 2.1803e-009 6.2065e-011 7.5000e+000 2.2731e-014 9.7753e-016 1.3406e-004
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-013 1.8088e-010 1.6028e-008 4.1366e-010 8.5000e+000 1.5703e-013 4.8045e-014 1.3399e-004
1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-012 1.9561e-009 5.6030e-008 1.0331e-009 9.5000e+000 4.8525e-013 5.5433e-013 1.3445e-004
1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-012 8.0004e-009 1.1153e-007 1.6551e-009 1.0500e+001 9.8421e-013 2.4608e-012 1.3556e-004
1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-011 2.0272e-008 1.4940e-007 2.6695e-009 1.1500e+001 1.7623e-012 6.7849e-012 1.3707e-004
1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-011 4.1065e-008 1.7494e-007 4.1384e-009 1.2500e+001 2.9364e-012 1.4662e-011 1.3886e-004
1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-011 7.2616e-008 1.9464e-007 6.0380e-009 1.3500e+001 4.6059e-012 2.7261e-011 1.4085e-004
1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-011 1.1683e-007 2.1099e-007 8.3484e-009 1.4500e+001 6.8561e-012 4.5675e-011 1.4301e-004
1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-011 1.7515e-007 2.2486e-007 1.1052e-008 1.5500e+001 9.7615e-012 7.0827e-011 1.4533e-004
1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-011 2.4844e-007 2.3669e-007 1.4128e-008 1.6500e+001 1.3385e-011 1.0340e-010 1.4778e-004
1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-011 3.3699e-007 2.4675e-007 1.7546e-008 1.7500e+001 1.7779e-011 1.4381e-010 1.5036e-004
1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-011 4.4051e-007 2.5526e-007 2.1274e-008 1.8500e+001 2.2982e-011 1.9215e-010 1.5306e-004
1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-011 5.5820e-007 2.6236e-007 2.5276e-008 1.9500e+001 2.9022e-011 2.4826e-010 1.5586e-004
1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 3.5915e-011 3.1170e-010 1.5876e-004
2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 0.0000e+000 0.0000e+000 0.0000e+000
2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-011 8.3068e-007 2.7284e-007 3.3961e-008 2.1500e+001 4.3669e-011 3.8179e-010 1.6174e-004
2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-011 9.8198e-007 2.7644e-007 3.8576e-008 2.2500e+001 5.2280e-011 4.5769e-010 1.6481e-004
2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-011 1.1406e-006 2.7905e-007 4.3329e-008 2.3500e+001 6.1739e-011 5.3842e-010 1.6796e-004
2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-011 1.3046e-006 2.8077e-007 4.8193e-008 2.4500e+001 7.2027e-011 6.2293e-010 1.7117e-004
2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-011 1.4717e-006 2.8168e-007 5.3142e-008 2.5500e+001 8.3123e-011 7.1013e-010 1.7444e-004
2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-011 1.6400e-006 2.8183e-007 5.8153e-008 2.6500e+001 9.4998e-011 7.9893e-010 1.7778e-004
2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-011 1.8075e-006 2.8103e-007 6.3208e-008 2.7500e+001 1.0762e-010 8.8826e-010 1.8116e-004
2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-011 1.9718e-006 2.7717e-007 6.8258e-008 2.8500e+001 1.2096e-010 9.7697e-010 1.8457e-004
2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-011 2.1299e-006 2.6478e-007 7.3002e-008 2.9500e+001 1.3490e-010 1.0636e-009 1.8791e-004
2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-011 2.2783e-006 2.4602e-007 7.7114e-008 3.0500e+001 1.4924e-010 1.1465e-009 1.9109e-004
2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-011 2.4117e-006 2.3846e-007 8.1911e-008 3.1500e+001 1.6415e-010 1.2236e-009 1.9424e-004
2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-011 2.5260e-006 2.3696e-007 8.7374e-008 3.2500e+001 1.7978e-010 1.2925e-009 1.9741e-004
2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-011 2.6183e-006 2.3676e-007 9.3127e-008 3.3500e+001 1.9616e-010 1.3514e-009 2.0062e-004
2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-011 2.6860e-006 2.3630e-007 9.8982e-008 3.4500e+001 2.1330e-010 1.3987e-009 2.0387e-004
2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-011 2.7276e-006 2.3520e-007 1.0486e-007 3.5500e+001 2.3114e-010 1.4332e-009 2.0716e-004
2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-011 2.7424e-006 2.3341e-007 1.1072e-007 3.6500e+001 2.4964e-010 1.4540e-009 2.1047e-004
2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-011 2.7304e-006 2.3091e-007 1.1652e-007 3.7500e+001 2.6875e-010 1.4608e-009 2.1379e-004
2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-011 2.6927e-006 2.2772e-007 1.2223e-007 3.8500e+001 2.8841e-010 1.4537e-009 2.1712e-004
2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-011 2.6309e-006 2.2386e-007 1.2780e-007 3.9500e+001 3.0854e-010 1.4333e-009 2.2044e-004
2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-011 2.5474e-006 2.1934e-007 1.3320e-007 4.0500e+001 3.2906e-010 1.4004e-009 2.2375e-004
2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-011 2.4449e-006 2.1419e-007 1.3841e-007 4.1500e+001 3.4990e-010 1.3562e-009 2.2702e-004
2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-011 2.3266e-006 2.0845e-007 1.4337e-007 4.2500e+001 3.7097e-010 1.3021e-009 2.3026e-004
2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-011 2.1956e-006 2.0213e-007 1.4806e-007 4.3500e+001 3.9217e-010 1.2398e-009 2.3344e-004
2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-011 2.0552e-006 1.9529e-007 1.5245e-007 4.4500e+001 4.1340e-010 1.1710e-009 2.3656e-004
2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-011 1.9087e-006 1.8794e-007 1.5649e-007 4.5500e+001 4.3456e-010 1.0972e-009 2.3959e-004
2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-011 1.7589e-006 1.8013e-007 1.6016e-007 4.6500e+001 4.5554e-010 1.0202e-009 2.4253e-004
2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-011 1.6088e-006 1.7189e-007 1.6342e-007 4.7500e+001 4.7623e-010 9.4150e-010 2.4537e-004
2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-011 1.4607e-006 1.6329e-007 1.6624e-007 4.8500e+001 4.9652e-010 8.6254e-010 2.4809e-004
2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-011 1.3168e-006 1.5436e-007 1.6859e-007 4.9500e+001 5.1630e-010 7.8460e-010 2.5068e-004
2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-011 1.1788e-006 1.4516e-007 1.7047e-007 5.0500e+001 5.3545e-010 7.0877e-010 2.5312e-004
2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-011 1.0482e-006 1.3576e-007 1.7185e-007 5.1500e+001 5.5388e-010 6.3597e-010 2.5541e-004
2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-011 9.2591e-007 1.2623e-007 1.7274e-007 5.2500e+001 5.7148e-010 5.6693e-010 2.5754e-004
2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-012 8.1273e-007 1.1666e-007 1.7316e-007 5.3500e+001 5.8818e-010 5.0219e-010 2.5949e-004
2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-012 7.0904e-007 1.0712e-007 1.7312e-007 5.4500e+001 6.0391e-010 4.4212e-010 2.6127e-004
2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-012 6.1497e-007 9.7713e-008 1.7268e-007 5.5500e+001 6.1861e-010 3.8695e-010 2.6286e-004
2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-012 5.3042e-007 8.8524e-008 1.7187e-007 5.6500e+001 6.3226e-010 3.3676e-010 2.6427e-004
2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-012 4.5509e-007 7.9641e-008 1.7075e-007 5.7500e+001 6.4483e-010 2.9149e-010 2.6550e-004
2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-012 3.8853e-007 7.1145e-008 1.6940e-007 5.8500e+001 6.5634e-010 2.5101e-010 2.6655e-004
2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-012 3.3017e-007 6.3107e-008 1.6787e-007 5.9500e+001 6.6679e-010 2.1511e-010 2.6742e-004
2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-012 2.7937e-007 5.5584e-008 1.6623e-007 6.0500e+001 6.7624e-010 1.8349e-010 2.6813e-004
2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-012 2.3545e-007 4.8619e-008 1.6454e-007 6.1500e+001 6.8474e-010 1.5585e-010 2.6869e-004
2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-012 1.9772e-007 4.2241e-008 1.6286e-007 6.2500e+001 6.9233e-010 1.3184e-010 2.6910e-004
2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-012 1.6548e-007 3.6461e-008 1.6123e-007 6.3500e+001 6.9911e-010 1.1112e-010 2.6938e-004
2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-012 1.3809e-007 3.1277e-008 1.5969e-007 6.4500e+001 7.0513e-010 9.3326e-011 2.6955e-004
2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-012 1.1491e-007 2.6672e-008 1.5827e-007 6.5500e+001 7.1047e-010 7.8132e-011 2.6960e-004
2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-012 9.5378e-008 2.2620e-008 1.5699e-007 6.6500e+001 7.1521e-010 6.5220e-011 2.6957e-004
2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-012 7.8988e-008 1.9086e-008 1.5585e-007 6.7500e+001 7.1941e-010 5.4292e-011 2.6945e-004
2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-013 6.5277e-008 1.6027e-008 1.5485e-007 6.8500e+001 7.2315e-010 4.5082e-011 2.6926e-004
2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-013 5.3842e-008 1.3400e-008 1.5400e-007 6.9500e+001 7.2648e-010 3.7348e-011 2.6901e-004
2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-013 4.4330e-008 1.1160e-008 1.5328e-007 7.0500e+001 7.2947e-010 3.0873e-011 2.6870e-004
2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-013 3.6437e-008 9.2604e-009 1.5268e-007 7.1500e+001 7.3215e-010 2.5469e-011 2.6836e-004
2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-013 2.9901e-008 7.6592e-009 1.5220e-007 7.2500e+001 7.3458e-010 2.0972e-011 2.6798e-004
2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-013 2.4501e-008 6.3161e-009 1.5182e-007 7.3500e+001 7.3678e-010 1.7238e-011 2.6756e-004
2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-013 2.0046e-008 5.1944e-009 1.5152e-007 7.4500e+001 7.3880e-010 1.4145e-011 2.6713e-004
2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-013 1.6379e-008 4.2615e-009 1.5130e-007 7.5500e+001 7.4066e-010 1.1589e-011 2.6667e-004
3 transp 20 9.75 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e-001 0.0000e+000 0.0000e+000 0.0000e+000
3 transp 20 9.75 3600 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.2500e+000 0.0000e+000 0.0000e+000 1.3572e-004
3 transp 20 9.75 7200 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.2500e+000 0.0000e+000 0.0000e+000 1.3544e-004
3 transp 20 9.75 10800 6 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.2500e+000 0.0000e+000 0.0000e+000 1.3515e-004
3 transp 20 9.75 14400 8 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.2500e+000 0.0000e+000 0.0000e+000 1.3487e-004
3 transp 20 9.75 18000 10 6 14.3937 1.5238e-020 5.3050e-026 3.0404e-016 6.9464e-018 5.2500e+000 6.1742e-022 4.9718e-030 1.3459e-004
3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-016 4.1405e-018 3.1874e-012 5.1715e-014 6.2500e+000 6.9697e-018 4.6156e-022 1.3431e-004
3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-014 7.4018e-014 4.4795e-010 6.5633e-012 7.2500e+000 1.1424e-015 1.0363e-017 1.3404e-004
3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-013 2.8750e-011 8.2301e-009 1.3296e-010 8.2500e+000 2.6874e-014 4.0925e-015 1.3383e-004
3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-012 6.9410e-010 4.1215e-008 5.3477e-010 9.2500e+000 1.5046e-013 1.1367e-013 1.3395e-004
3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-012 3.8106e-009 9.2952e-008 1.0126e-009 1.0250e+001 4.0151e-013 7.6561e-013 1.3465e-004
3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-011 1.1318e-008 1.3563e-007 1.7217e-009 1.1250e+001 8.1923e-013 2.6789e-012 1.3586e-004
3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-011 2.5308e-008 1.6402e-007 2.8233e-009 1.2250e+001 1.4963e-012 6.7447e-012 1.3740e-004
3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-011 4.8085e-008 1.8503e-007 4.3370e-009 1.3250e+001 2.5327e-012 1.4004e-011 1.3918e-004
3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-011 8.1880e-008 2.0233e-007 6.2593e-009 1.4250e+001 4.0203e-012 2.5577e-011 1.4114e-004
3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-011 1.2863e-007 2.1712e-007 8.5892e-009 1.5250e+001 6.0449e-012 4.2563e-011 1.4326e-004
3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-011 1.8983e-007 2.2986e-007 1.1319e-008 1.6250e+001 8.6853e-012 6.5952e-011 1.4553e-004
3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-011 2.6645e-007 2.4084e-007 1.4430e-008 1.7250e+001 1.2011e-011 9.6546e-011 1.4793e-004
3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-011 3.5884e-007 2.5026e-007 1.7897e-008 1.8250e+001 1.6082e-011 1.3490e-010 1.5046e-004
3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-011 4.6679e-007 2.5828e-007 2.1688e-008 1.9250e+001 2.0945e-011 1.8130e-010 1.5310e-004
3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 2.6637e-011 2.3572e-010 1.5584e-004
4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 0.0000e+000 0.0000e+000 0.0000e+000
4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-011 7.2569e-007 2.7053e-007 3.0100e-008 2.1250e+001 3.3180e-011 2.9788e-010 1.5869e-004
4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-011 8.7369e-007 2.7496e-007 3.4649e-008 2.2250e+001 4.0590e-011 3.6721e-010 1.6162e-004
4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-011 1.0315e-006 2.7837e-007 3.9378e-008 2.3250e+001 4.8869e-011 4.4295e-010 1.6463e-004
4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-011 1.1969e-006 2.8083e-007 4.4255e-008 2.4250e+001 5.8011e-011 5.2415e-010 1.6773e-004
4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-011 1.3677e-006 2.8242e-007 4.9249e-008 2.5250e+001 6.8003e-011 6.0975e-010 1.7089e-004
4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-011 1.5416e-006 2.8320e-007 5.4332e-008 2.6250e+001 7.8824e-011 6.9861e-010 1.7412e-004
4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-011 1.7164e-006 2.8319e-007 5.9478e-008 2.7250e+001 9.0448e-011 7.8957e-010 1.7741e-004
4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-011 1.8898e-006 2.8092e-007 6.4646e-008 2.8250e+001 1.0284e-010 8.8146e-010 1.8074e-004
4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-011 2.0592e-006 2.7033e-007 6.9572e-008 2.9250e+001 1.1593e-010 9.7301e-010 1.8406e-004
4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-011 2.2213e-006 2.5310e-007 7.3975e-008 3.0250e+001 1.2955e-010 1.0628e-009 1.8727e-004
4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-011 2.3715e-006 2.4271e-007 7.8630e-008 3.1250e+001 1.4366e-010 1.1489e-009 1.9039e-004
4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-011 2.5051e-006 2.4044e-007 8.4061e-008 3.2250e+001 1.5844e-010 1.2293e-009 1.9351e-004
4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-011 2.6182e-006 2.4079e-007 8.9940e-008 3.3250e+001 1.7400e-010 1.3019e-009 1.9668e-004
4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-011 2.7080e-006 2.4110e-007 9.5995e-008 3.4250e+001 1.9036e-010 1.3646e-009 1.9991e-004
4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-011 2.7717e-006 2.4076e-007 1.0213e-007 3.5250e+001 2.0749e-010 1.4157e-009 2.0318e-004
4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-011 2.8078e-006 2.3968e-007 1.0829e-007 3.6250e+001 2.2538e-010 1.4540e-009 2.0649e-004
4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-011 2.8156e-006 2.3784e-007 1.1444e-007 3.7250e+001 2.4397e-010 1.4782e-009 2.0984e-004
4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-011 2.7951e-006 2.3522e-007 1.2054e-007 3.8250e+001 2.6322e-010 1.4881e-009 2.1320e-004
4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-011 2.7475e-006 2.3185e-007 1.2653e-007 3.9250e+001 2.8306e-010 1.4833e-009 2.1658e-004
4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-011 2.6746e-006 2.2771e-007 1.3239e-007 4.0250e+001 3.0343e-010 1.4644e-009 2.1995e-004
4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-011 2.5790e-006 2.2285e-007 1.3806e-007 4.1250e+001 3.2424e-010 1.4320e-009 2.2331e-004
4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-011 2.4638e-006 2.1728e-007 1.4350e-007 4.2250e+001 3.4543e-010 1.3874e-009 2.2665e-004
4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-011 2.3322e-006 2.1104e-007 1.4867e-007 4.3250e+001 3.6688e-010 1.3320e-009 2.2994e-004
4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-011 2.1880e-006 2.0415e-007 1.5352e-007 4.4250e+001 3.8850e-010 1.2674e-009 2.3319e-004
4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-011 2.0348e-006 1.9666e-007 1.5801e-007 4.5250e+001 4.1019e-010 1.1955e-009 2.3636e-004
4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-011 1.8760e-006 1.8860e-007 1.6208e-007 4.6250e+001 4.3182e-010 1.1179e-009 2.3946e-004
4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-011 1.7151e-006 1.8001e-007 1.6570e-007 4.7250e+001 4.5328e-010 1.0367e-009 2.4246e-004
4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-011 1.5551e-006 1.7095e-007 1.6882e-007 4.8250e+001 4.7444e-010 9.5339e-010 2.4534e-004
4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-011 1.3985e-006 1.6148e-007 1.7140e-007 4.9250e+001 4.9517e-010 8.6976e-010 2.4810e-004
4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-011 1.2478e-006 1.5165e-007 1.7343e-007 5.0250e+001 5.1535e-010 7.8721e-010 2.5073e-004
4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-011 1.1048e-006 1.4156e-007 1.7487e-007 5.1250e+001 5.3485e-010 7.0701e-010 2.5319e-004
4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-011 9.7077e-007 1.3127e-007 1.7574e-007 5.2250e+001 5.5355e-010 6.3021e-010 2.5549e-004
4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-012 8.4680e-007 1.2090e-007 1.7604e-007 5.3250e+001 5.7134e-010 5.5765e-010 2.5761e-004
4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-012 7.3347e-007 1.1055e-007 1.7581e-007 5.4250e+001 5.8813e-010 4.8993e-010 2.5955e-004
4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-012 6.3103e-007 1.0033e-007 1.7509e-007 5.5250e+001 6.0384e-010 4.2747e-010 2.6129e-004
4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-012 5.3940e-007 9.0349e-008 1.7395e-007 5.6250e+001 6.1843e-010 3.7051e-010 2.6284e-004
4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-012 4.5826e-007 8.0718e-008 1.7246e-007 5.7250e+001 6.3185e-010 3.1909e-010 2.6418e-004
4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-012 3.8709e-007 7.1536e-008 1.7070e-007 5.8250e+001 6.4410e-010 2.7315e-010 2.6534e-004
4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-012 3.2523e-007 6.2889e-008 1.6875e-007 5.9250e+001 6.5521e-010 2.3247e-010 2.6630e-004
4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-012 2.7189e-007 5.4844e-008 1.6671e-007 6.0250e+001 6.6519e-010 1.9677e-010 2.6709e-004
4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-012 2.2626e-007 4.7453e-008 1.6463e-007 6.1250e+001 6.7412e-010 1.6570e-010 2.6770e-004
4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-012 1.8750e-007 4.0743e-008 1.6260e-007 6.2250e+001 6.8205e-010 1.3887e-010 2.6816e-004
4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-012 1.5479e-007 3.4723e-008 1.6067e-007 6.3250e+001 6.8906e-010 1.1587e-010 2.6847e-004
4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-012 1.2734e-007 2.9385e-008 1.5887e-007 6.4250e+001 6.9524e-010 9.6273e-011 2.6865e-004
4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-012 1.0442e-007 2.4703e-008 1.5724e-007 6.5250e+001 7.0068e-010 7.9687e-011 2.6872e-004
4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-012 8.5385e-008 2.0638e-008 1.5578e-007 6.6250e+001 7.0546e-010 6.5726e-011 2.6869e-004
4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-013 6.9632e-008 1.7143e-008 1.5452e-007 6.7250e+001 7.0967e-010 5.4034e-011 2.6856e-004
4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-013 5.6647e-008 1.4164e-008 1.5343e-007 6.8250e+001 7.1338e-010 4.4288e-011 2.6837e-004
4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-013 4.5978e-008 1.1647e-008 1.5252e-007 6.9250e+001 7.1667e-010 3.6198e-011 2.6811e-004
4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-013 3.7239e-008 9.5346e-009 1.5177e-007 7.0250e+001 7.1959e-010 2.9508e-011 2.6779e-004
4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-013 3.0100e-008 7.7742e-009 1.5117e-007 7.1250e+001 7.2221e-010 2.3996e-011 2.6744e-004
4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-013 2.4282e-008 6.3157e-009 1.5069e-007 7.2250e+001 7.2457e-010 1.9469e-011 2.6704e-004
4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-013 1.9553e-008 5.1139e-009 1.5033e-007 7.3250e+001 7.2672e-010 1.5761e-011 2.6662e-004
4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-013 1.5716e-008 4.1282e-009 1.5006e-007 7.4250e+001 7.2869e-010 1.2733e-011 2.6617e-004
4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-013 1.2610e-008 3.3234e-009 1.4987e-007 7.5250e+001 7.3050e-010 1.0267e-011 2.6570e-004

195
phreeqc3-examples/examples_pc/ex15a.out
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@ -1,195 +0,0 @@
Input file: ..\examples\ex15a
Output file: ex15a.out
Database file: ..\examples\ex15.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
***********
PRINT
reset false
status false
SOLUTION 0 Pulse solution with NTA and cobalt
units umol/L
pH 6
C .49
O(0) 62.5
Nta 5.23
Co 5.23
Na 1000
Cl 1000
SOLUTION 1-10 Background solution initially filling column
units umol/L
pH 6
C .49
O(0) 62.5
Na 1000
Cl 1000
COPY solution 0 100 # for use later on, and in
COPY solution 1 101 # 20 cells model
END
RATES Rate expressions for the four kinetic reactions
HNTA-2
start
10 Ks = 7.64e-7
20 Ka = 6.25e-6
30 qm = 1.407e-3/3600
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
50 f2 = MOL("O2")/(Ka + MOL("O2"))
60 rate = -qm * KIN("Biomass") * f1 * f2
70 moles = rate * TIME
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
90 SAVE moles
end
Biomass
start
10 Y = 65.14
20 b = 0.00208/3600
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
40 rate = -Y*rate -b*M
50 moles = -rate * TIME
60 if (M + moles) < 0 then moles = -M
70 SAVE moles
end
Co_sorption
start
10 km = 1/3600
20 kd = 5.07e-3
30 solids = 3.75e3
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
CoNta_sorption
start
10 km = 1/3600
20 kd = 5.33e-4
30 solids = 3.75e3
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
KINETICS 1-10 Four kinetic reactions for all cells
HNTA-2
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
Biomass
formula H 0.0
m 1.36e-4
Co_sorption
formula CoCl2
m 0.0
tol 1e-11
CoNta_sorption
formula NaCoNta
m 0.0
tol 1e-11
COPY kinetics 1 101 # to use with 20 cells
END
SELECTED_OUTPUT
file ex15.sel
molalities Nta-3 CoNta- HNta-2 Co+2
USER_PUNCH
headings hours Co_sorb CoNta_sorb Biomass
start
10 punch TOTAL_TIME/3600 + 3600/2/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
USER_GRAPH Example 15A
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
-chart_title "Example 15"
-axis_titles "Time / hours" "umol / kgw" "pH"
-axis_scale x_axis 0 75
-axis_scale y_axis 0 4
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
-plot_concentration_vs t
-start
10 x = TOTAL_TIME/3600 + 3600/2/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
punch_frequency 1
print_cells 10
print_frequency 5
COPY solution 101 0 # initial column solution becomes influent
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20
END
USER_PUNCH
start
10 punch TOTAL_TIME/3600 + 3600/4/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
USER_GRAPH
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
punch_frequency 2
print_cells 20
print_frequency 10
COPY cell 101 0
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
--------------------------------
End of Run after 15.074 Seconds.
--------------------------------

192
phreeqc3-examples/examples_pc/ex15b.out
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@ -1,192 +0,0 @@
Input file: ..\examples\ex15b
Output file: ex15b.out
Database file: ..\examples\ex15.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
***********
PRINT
reset false
status false
SOLUTION 0 Pulse solution with NTA and cobalt
units umol/L
pH 6
C .49
O(0) 62.5
Nta 5.23
Co 5.23
Na 1000
Cl 1000
SOLUTION 1-10 Background solution initially filling column
units umol/L
pH 6
C .49
O(0) 62.5
Na 1000
Cl 1000
COPY solution 0 100 # to use with 20 cells
COPY solution 1 101
END
RATES Rate expressions for the four kinetic reactions
HNTA-2
start
10 Ks = 7.64e-7
20 Ka = 6.25e-6
30 qm = 1.407e-3/3600
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
50 f2 = MOL("O2")/(Ka + MOL("O2"))
60 rate = -qm * KIN("Biomass") * f1 * f2
70 moles = rate * TIME
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
90 SAVE moles
end
Biomass
start
10 Y = 65.14
20 b = 0.00208/3600
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
40 rate = -Y*rate -b*M
50 moles = -rate * TIME
60 if (M + moles) < 0 then moles = -M
70 SAVE moles
end
Co_sorption
start
10 km = 1/3600
20 kd = 5.07e-3
30 solids = 3.75e3
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
CoNta_sorption
start
10 km = 1/3600
20 kd = 5.33e-4
30 solids = 3.75e3
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
KINETICS 1-10 Four kinetic reactions for all cells
HNTA-2
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
Biomass
formula H 0.0
m 1.36e-4
Co_sorption
formula CoCl2
m 0.0
tol 1e-11
CoNta_sorption
formula NaCoNta
m 0.0
tol 1e-11
COPY kinetics 1 101 # to use with 20 cells
END
SELECTED_OUTPUT
file ex15.sel
molalities Nta-3 CoNta- HNta-2 Co+2
USER_PUNCH
headings hours Co_sorb CoNta_sorb Biomass
start
10 punch TOTAL_TIME/3600 + 3600/2/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
punch_frequency 1
print_cells 10
print_frequency 5
warnings false
USER_GRAPH Example 15B
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-headings 10_cells: Co+2 CoNTA- Biomass
-chart_title "Example 15, Sorbed Species"
-axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
-axis_scale x_axis 0 75
-axis_scale y_axis 0 2
-axis_scale secondary_y_axis 0 0.4
-plot_concentration_vs t
-start
10 x = TOTAL_TIME/3600 + 3600/2/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-end
COPY solution 101 0
END
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0
COPY cell 101 1-20
END
USER_PUNCH
start
10 punch TOTAL_TIME/3600 + 3600/4/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
punch_frequency 2
print_cells 20
print_frequency 10
USER_GRAPH
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-headings 20_cells: Co+2 CoNTA- Biomass
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
-end
COPY cell 101 0
END
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
--------------------------------
End of Run after 15.023 Seconds.
--------------------------------

443
phreeqc3-examples/examples_pc/ex16.out
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@ -1,443 +0,0 @@
Input file: ..\examples\ex16
Output file: ex16.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 16.--Inverse modeling of Sierra springs
SOLUTION_SPREAD
units mmol/L
Number pH Si Ca Mg Na K Alkalinity S(6) Cl
1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
INVERSE_MODELING 1
solutions 1 2
uncertainty 0.025
range
phases
Halite
Gypsum
Kaolinite precip
Ca-montmorillonite precip
CO2(g)
Calcite
Chalcedony precip
Biotite dissolve
Plagioclase dissolve
balances
Ca 0.05 0.025
PHASES
Biotite
KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
log_k 0.0 # No log_k, Inverse modeling only
Plagioclase
Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
log_k 0.0 # No log_k, inverse modeling only
END
-----
TITLE
-----
Example 16.--Inverse modeling of Sierra springs
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 3.280e-004 3.280e-004
Ca 7.800e-005 7.800e-005
Cl 1.400e-005 1.400e-005
K 2.800e-005 2.800e-005
Mg 2.900e-005 2.900e-005
Na 1.340e-004 1.340e-004
S(6) 1.000e-005 1.000e-005
Si 2.730e-004 2.730e-004
----------------------------Description of solution----------------------------
pH = 6.200
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 37
Density (g/cm3) = 0.99708
Volume (L) = 1.00305
Activity of water = 1.000
Ionic strength = 4.851e-004
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 7.824e-004
Total CO2 (mol/kg) = 7.824e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.400e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
Iterations = 8
Total H = 1.110139e+002
Total O = 5.550924e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.465e-007 6.310e-007 -6.189 -6.200 -0.011 0.00
OH- 1.645e-008 1.604e-008 -7.784 -7.795 -0.011 -4.12
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(4) 7.824e-004
CO2 4.539e-004 4.539e-004 -3.343 -3.343 0.000 30.26
HCO3- 3.280e-004 3.200e-004 -3.484 -3.495 -0.011 24.58
CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66
NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41
MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47
CO3-2 2.627e-008 2.378e-008 -7.581 -7.624 -0.043 -4.41
CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60
MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09
NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67
Ca 7.800e-005
Ca+2 7.760e-005 7.023e-005 -4.110 -4.153 -0.043 -18.17
CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66
CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50
CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60
CaOH+ 1.894e-011 1.847e-011 -10.723 -10.733 -0.011 (0)
CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0)
Cl 1.400e-005
Cl- 1.400e-005 1.365e-005 -4.854 -4.865 -0.011 18.07
H(0) 5.636e-024
H2 2.818e-024 2.818e-024 -23.550 -23.550 0.000 28.61
K 2.800e-005
K+ 2.800e-005 2.730e-005 -4.553 -4.564 -0.011 9.00
KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0)
Mg 2.900e-005
Mg+2 2.885e-005 2.612e-005 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47
MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84
MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09
MgOH+ 1.541e-010 1.503e-010 -9.812 -9.823 -0.011 (0)
Na 1.340e-004
Na+ 1.339e-004 1.306e-004 -3.873 -3.884 -0.011 -1.40
NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41
NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41
NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67
NaOH 2.095e-022 2.095e-022 -21.679 -21.679 0.000 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -45.280 -45.280 0.000 30.40
S(6) 1.000e-005
SO4-2 9.827e-006 8.892e-006 -5.008 -5.051 -0.043 13.98
CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50
MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84
NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41
KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0)
HSO4- 5.594e-010 5.455e-010 -9.252 -9.263 -0.011 40.27
CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0)
Si 2.730e-004
H4SiO4 2.729e-004 2.730e-004 -3.564 -3.564 0.000 52.08
H3SiO4- 6.542e-008 6.379e-008 -7.184 -7.195 -0.011 27.96
H2SiO4-2 7.598e-015 6.877e-015 -14.119 -14.163 -0.043 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -4.93 -9.20 -4.28 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3
Calcite -3.30 -11.78 -8.48 CaCO3
Chalcedony -0.01 -3.56 -3.55 SiO2
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.88 -3.34 -1.46 CO2
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
H2(g) -20.45 -23.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -10.32 -8.75 1.57 NaCl
O2(g) -42.39 -45.28 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.85 -3.56 -2.71 SiO2
Sylvite -10.33 -9.43 0.90 KCl
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
Initial solution 2.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 8.951e-004 8.951e-004
Ca 2.600e-004 2.600e-004
Cl 3.000e-005 3.000e-005
K 4.000e-005 4.000e-005
Mg 7.101e-005 7.101e-005
Na 2.590e-004 2.590e-004
S(6) 2.500e-005 2.500e-005
Si 4.100e-004 4.100e-004
----------------------------Description of solution----------------------------
pH = 6.800
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 95
Density (g/cm3) = 0.99713
Volume (L) = 1.00309
Activity of water = 1.000
Ionic strength = 1.313e-003
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 1.199e-003
Total CO2 (mol/kg) = 1.199e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.400e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
Iterations = 7
Total H = 1.110150e+002
Total O = 5.551125e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.647e-007 1.585e-007 -6.783 -6.800 -0.017 0.00
OH- 6.652e-008 6.386e-008 -7.177 -7.195 -0.018 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(4) 1.199e-003
HCO3- 8.903e-004 8.554e-004 -3.050 -3.068 -0.017 24.60
CO2 3.047e-004 3.048e-004 -3.516 -3.516 0.000 30.26
CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68
MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48
NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41
CO3-2 2.970e-007 2.531e-007 -6.527 -6.597 -0.069 -4.35
CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60
MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09
NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66
Ca 2.600e-004
Ca+2 2.567e-004 2.187e-004 -3.591 -3.660 -0.070 -18.13
CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68
CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50
CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60
CaOH+ 2.385e-010 2.290e-010 -9.623 -9.640 -0.018 (0)
CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0)
Cl 3.000e-005
Cl- 3.000e-005 2.880e-005 -4.523 -4.541 -0.018 18.08
H(0) 3.555e-025
H2 1.778e-025 1.778e-025 -24.750 -24.750 0.000 28.61
K 4.000e-005
K+ 4.000e-005 3.840e-005 -4.398 -4.416 -0.018 9.01
KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0)
Mg 7.101e-005
Mg+2 7.008e-005 5.977e-005 -4.154 -4.224 -0.069 -21.81
MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48
MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84
MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09
MgOH+ 1.424e-009 1.369e-009 -8.846 -8.864 -0.017 (0)
Na 2.590e-004
Na+ 2.585e-004 2.482e-004 -3.588 -3.605 -0.018 -1.38
NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41
NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44
NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66
NaOH 1.585e-021 1.585e-021 -20.800 -20.800 0.000 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -42.880 -42.880 0.000 30.40
S(6) 2.500e-005
SO4-2 2.389e-005 2.035e-005 -4.622 -4.692 -0.070 14.03
CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50
MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84
NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44
KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0)
HSO4- 3.265e-010 3.135e-010 -9.486 -9.504 -0.018 40.28
CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0)
Si 4.100e-004
H4SiO4 4.096e-004 4.098e-004 -3.388 -3.387 0.000 52.08
H3SiO4- 3.970e-007 3.812e-007 -6.401 -6.419 -0.018 27.98
H2SiO4-2 1.920e-013 1.636e-013 -12.717 -12.786 -0.069 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -4.07 -8.35 -4.28 CaSO4
Aragonite -1.92 -10.26 -8.34 CaCO3
Calcite -1.78 -10.26 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.06 -3.52 -1.46 CO2
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
H2(g) -21.65 -24.75 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -9.72 -8.15 1.57 NaCl
O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.68 -3.39 -2.71 SiO2
Sylvite -9.86 -8.96 0.90 KCl
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1:
Input Delta Input+Delta
pH 6.200e+000 + 0.000e+000 = 6.200e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 7.824e-004 + 0.000e+000 = 7.824e-004
Ca 7.800e-005 + -2.550e-006 = 7.545e-005
Cl 1.400e-005 + 0.000e+000 = 1.400e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.800e-005 + -7.000e-007 = 2.730e-005
Mg 2.900e-005 + 0.000e+000 = 2.900e-005
Na 1.340e-004 + 0.000e+000 = 1.340e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.000e-005 + 0.000e+000 = 1.000e-005
Si 2.730e-004 + 0.000e+000 = 2.730e-004
Solution 2:
Input Delta Input+Delta
pH 6.800e+000 + 0.000e+000 = 6.800e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 1.199e-003 + 0.000e+000 = 1.199e-003
Ca 2.600e-004 + 0.000e+000 = 2.600e-004
Cl 3.000e-005 + 0.000e+000 = 3.000e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 4.000e-005 + 1.000e-006 = 4.100e-005
Mg 7.101e-005 + -8.979e-007 = 7.011e-005
Na 2.590e-004 + 0.000e+000 = 2.590e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 2.500e-005 + 0.000e+000 = 2.500e-005
Si 4.100e-004 + 0.000e+000 = 4.100e-004
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Halite 1.600e-005 1.490e-005 1.710e-005 NaCl
Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O
Kaolinite -3.392e-005 -5.587e-005 -1.224e-005 Al2Si2O5(OH)4
Ca-Montmorillon -8.090e-005 -1.100e-004 -5.154e-005 Ca0.165Al2.33Si3.67O10(OH)2
CO2(g) 3.006e-004 2.362e-004 3.655e-004 CO2
Calcite 1.161e-004 1.007e-004 1.309e-004 CaCO3
Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2
Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8
Redox mole transfers:
Sum of residuals (epsilons in documentation): 4.821e+000
Sum of delta/uncertainty limit: 4.821e+000
Maximum fractional error in element concentration: 3.269e-002
Model contains minimum number of phases.
===============================================================================
Solution 1:
Input Delta Input+Delta
pH 6.200e+000 + 0.000e+000 = 6.200e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 7.824e-004 + 0.000e+000 = 7.824e-004
Ca 7.800e-005 + -2.550e-006 = 7.545e-005
Cl 1.400e-005 + 0.000e+000 = 1.400e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.800e-005 + -7.000e-007 = 2.730e-005
Mg 2.900e-005 + 0.000e+000 = 2.900e-005
Na 1.340e-004 + 0.000e+000 = 1.340e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.000e-005 + 0.000e+000 = 1.000e-005
Si 2.730e-004 + 0.000e+000 = 2.730e-004
Solution 2:
Input Delta Input+Delta
pH 6.800e+000 + 0.000e+000 = 6.800e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 1.199e-003 + 0.000e+000 = 1.199e-003
Ca 2.600e-004 + 0.000e+000 = 2.600e-004
Cl 3.000e-005 + 0.000e+000 = 3.000e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 4.000e-005 + 1.000e-006 = 4.100e-005
Mg 7.101e-005 + -8.980e-007 = 7.011e-005
Na 2.590e-004 + 0.000e+000 = 2.590e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 2.500e-005 + 0.000e+000 = 2.500e-005
Si 4.100e-004 + 0.000e+000 = 4.100e-004
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Halite 1.600e-005 1.490e-005 1.710e-005 NaCl
Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O
Kaolinite -1.282e-004 -1.403e-004 -1.159e-004 Al2Si2O5(OH)4
CO2(g) 3.140e-004 2.490e-004 3.794e-004 CO2
Calcite 1.028e-004 8.680e-005 1.182e-004 CaCO3
Chalcedony -1.084e-004 -1.473e-004 -6.906e-005 SiO2
Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2
Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8
Redox mole transfers:
Sum of residuals (epsilons in documentation): 4.821e+000
Sum of delta/uncertainty limit: 4.821e+000
Maximum fractional error in element concentration: 3.269e-002
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 2
Number of minimal models found: 2
Number of infeasible sets of phases saved: 20
Number of calls to cl1: 62
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.589 Seconds.
-------------------------------

359
phreeqc3-examples/examples_pc/ex17.out
View File

@ -1,359 +0,0 @@
Input file: ..\examples\ex17
Output file: ex17.out
Database file: ..\database\pitzer.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
PITZER
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
SOLUTION 1 Black Sea water
units mg/L
density 1.014
pH 8.0 # estimated
Ca 233
Mg 679
Na 5820
K 193
S(6) 1460
Cl 10340
Br 35
C 1 CO2(g) -3.5
SOLUTION 2 Composition during halite precipitation
units mg/L
density 1.271
pH 5.0 # estimated
Ca 0.0
Mg 50500
Na 55200
K 15800
S(6) 76200
Cl 187900
Br 2670
C 1 CO2(g) -3.5
INVERSE_MODELING
solutions 1 2
uncertainties .025
range
balances
Br
K
Mg
phases
H2O(g) pre
Calcite pre
CO2(g) pre
Gypsum pre
Halite pre
Glauberite pre
Polyhalite pre
END
-----
TITLE
-----
Example 17.--Inverse modeling of Black Sea water evaporation
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Black Sea water
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.401e-004 4.401e-004
C 8.453e-004 8.453e-004 Equilibrium with CO2(g)
Ca 5.841e-003 5.841e-003
Cl 2.930e-001 2.930e-001
K 4.960e-003 4.960e-003
Mg 2.807e-002 2.807e-002
Na 2.544e-001 2.544e-001
S(6) 1.527e-002 1.527e-002
----------------------------Description of solution----------------------------
pH = 8.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 31362
Density (g/cm3) = 1.01094
Volume (L) = 1.00889
Activity of water = 0.990
Ionic strength = 3.752e-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 8.684e-004
Total CO2 (mol/kg) = 8.453e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 0.89851
Density of water = 0.99706
Total H = 1.110132e+002
Total O = 5.556983e+001
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99
H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00
H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07
Br 4.401e-004
Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36
C(4) 8.453e-004
HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95
CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27
MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09
CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26
Ca 5.841e-003
Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97
Cl 2.930e-001
Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61
K 4.960e-003
K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48
Mg 2.807e-002
Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69
MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09
MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0)
Na 2.544e-001
Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79
S(6) 1.527e-002
SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27
HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.28 -5.51 -4.22 CaSO4
Aragonite -0.26 -8.48 -8.22 CaCO3
Arcanite -5.83 -7.61 -1.78 K2SO4
Bischofite -8.02 -3.57 4.46 MgCl2:6H2O
Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.25 -14.13 -10.88 Mg(OH)2
Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2
Calcite -0.07 -8.48 -8.41 CaCO3
Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2
Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O
Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O
Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2
Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2
Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O
H2O(g) -1.51 -0.00 1.50 H2O
Halite -3.01 -1.44 1.57 NaCl
Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O
Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O
Kalicinite -6.05 -16.11 -10.06 KHCO3
Kieserite -4.68 -4.80 -0.12 MgSO4:H2O
Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O
Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.06 -7.77 -7.83 MgCO3
Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O
Misenite -75.64 -86.45 -10.81 K8H6(SO4)7
Nahcolite -3.64 -14.38 -10.74 NaHCO3
Natron -6.34 -7.16 -0.82 Na2CO3:10H2O
Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O
Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O
Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.64 -14.83 -5.19 Ca(OH)2
Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O
Sylvite -4.07 -3.17 0.90 KCl
Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O
Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O
Initial solution 2. Composition during halite precipitation
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.785e-002 3.785e-002
C 7.206e-006 7.206e-006 Equilibrium with CO2(g)
Cl 6.004e+000 6.004e+000
K 4.578e-001 4.578e-001
Mg 2.354e+000 2.354e+000
Na 2.720e+000 2.720e+000
S(6) 8.986e-001 8.986e-001
----------------------------Description of solution----------------------------
pH = 5.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 598313
Density (g/cm3) = 1.26987
Volume (L) = 1.17915
Activity of water = 0.681
Ionic strength = 1.111e+001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 7.758e-006
Total CO2 (mol/kg) = 7.206e-006
Temperature (deg C) = 25.00
Electrical balance (eq) = 4.629e-002
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
Iterations = 16
Gamma iterations = 7
Osmotic coefficient = 1.71249
Density of water = 0.99706
Total H = 1.110124e+002
Total O = 5.910065e+001
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.602e-007 1.000e-005 -6.252 -5.000 1.252 0.00
OH- 1.205e-008 6.857e-010 -7.919 -9.164 -1.245 9.31
H2O 5.551e+001 6.806e-001 1.744 -0.167 0.000 18.07
Br 3.785e-002
Br- 3.785e-002 4.950e-002 -1.422 -1.305 0.116 27.92
C(4) 7.206e-006
HCO3- 4.558e-006 3.398e-007 -5.341 -6.469 -1.128 47.51
CO2 2.575e-006 1.096e-005 -5.589 -4.960 0.629 30.26
MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09
CO3-2 5.877e-009 1.556e-012 -8.231 -11.808 -3.577 14.84
Cl 6.004e+000
Cl- 6.004e+000 4.512e+000 0.778 0.654 -0.124 20.71
K 4.578e-001
K+ 4.578e-001 4.785e-001 -0.339 -0.320 0.019 14.34
Mg 2.354e+000
Mg+2 2.354e+000 5.091e+001 0.372 1.707 1.335 -15.59
MgOH+ 6.271e-006 5.379e-006 -5.203 -5.269 -0.067 (0)
MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09
Na 2.720e+000
Na+ 2.720e+000 8.671e+000 0.435 0.938 0.503 2.74
S(6) 8.986e-001
SO4-2 8.986e-001 2.260e-003 -0.046 -2.646 -2.599 31.36
HSO4- 2.669e-006 2.153e-006 -5.574 -5.667 -0.093 42.44
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Arcanite -1.51 -3.29 -1.78 K2SO4
Bischofite -2.44 2.01 4.46 MgCl2:6H2O
Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O
Brucite -5.74 -16.62 -10.88 Mg(OH)2
Burkeite -10.70 -11.47 -0.77 Na6CO3(SO4)2
Carnallite -1.98 2.35 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O
Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2
H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.02 1.59 1.57 NaCl
Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O
Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O
Kalicinite -7.07 -17.13 -10.06 KHCO3
Kieserite -0.98 -1.11 -0.12 MgSO4:H2O
Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O
Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O
Magnesite -2.27 -10.10 -7.83 MgCO3
Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O
Misenite -40.28 -51.08 -10.81 K8H6(SO4)7
Nahcolite -5.13 -15.87 -10.74 NaHCO3
Natron -10.78 -11.60 -0.82 Na2CO3:10H2O
Nesquehonite -5.44 -10.60 -5.17 MgCO3:3H2O
Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O
Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.57 0.33 0.90 KCl
Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1: Black Sea water
Input Delta Input+Delta
pH 8.000e+000 + 0.000e+000 = 8.000e+000
Alkalinity 8.684e-004 + 0.000e+000 = 8.684e-004
Br 4.401e-004 + 0.000e+000 = 4.401e-004
C(4) 8.453e-004 + 0.000e+000 = 8.453e-004
Ca 5.841e-003 + 0.000e+000 = 5.841e-003
Cl 2.930e-001 + 8.006e-004 = 2.938e-001
K 4.960e-003 + 1.034e-004 = 5.063e-003
Mg 2.807e-002 + -7.018e-004 = 2.737e-002
Na 2.544e-001 + 0.000e+000 = 2.544e-001
S(6) 1.527e-002 + 7.486e-005 = 1.535e-002
Solution 2: Composition during halite precipitation
Input Delta Input+Delta
pH 5.000e+000 + 0.000e+000 = 5.000e+000
Alkalinity 7.758e-006 + -1.940e-007 = 7.564e-006
Br 3.785e-002 + 9.440e-004 = 3.880e-002
C(4) 7.206e-006 + 1.802e-007 = 7.387e-006
Ca 0.000e+000 + 0.000e+000 = 0.000e+000
Cl 6.004e+000 + 1.501e-001 = 6.154e+000
K 4.578e-001 + -1.144e-002 = 4.464e-001
Mg 2.354e+000 + 5.884e-002 = 2.413e+000
Na 2.720e+000 + -4.642e-002 = 2.674e+000
S(6) 8.986e-001 + -2.247e-002 = 8.761e-001
Solution fractions: Minimum Maximum
Solution 1 8.815e+001 8.780e+001 8.815e+001
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O
Calcite -3.827e-002 -3.923e-002 -3.716e-002 CaCO3
CO2(g) -3.624e-002 -3.906e-002 -3.328e-002 CO2
Gypsum -4.767e-001 -4.905e-001 -4.609e-001 CaSO4:2H2O
Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl
Redox mole transfers:
Sum of residuals (epsilons in documentation): 1.923e+002
Sum of delta/uncertainty limit: 9.820e+000
Maximum fractional error in element concentration: 2.500e-002
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 1
Number of minimal models found: 1
Number of infeasible sets of phases saved: 11
Number of calls to cl1: 29
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.593 Seconds.
-------------------------------

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phreeqc3-examples/examples_pc/ex17b.out
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phreeqc3-examples/examples_pc/ex18.out
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Input file: ..\examples\ex18
Output file: ex18.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 18.--Inverse modeling of Madison aquifer
SOLUTION 1 Recharge number 3
units mmol/kgw
temp 9.9
pe 0.
pH 7.55
Ca 1.2
Mg 1.01
Na 0.02
K 0.02
Fe(2) 0.001
Cl 0.02
S(6) 0.16
S(-2) 0
C(4) 4.30
isotope 13C -7.0 1.4
isotope 34S 9.7 0.9
SOLUTION 2 Mysse
units mmol/kgw
temp 63.
pH 6.61
pe 0.
redox S(6)/S(-2)
Ca 11.28
Mg 4.54
Na 31.89
K 2.54
Fe(2) 0.0004
Cl 17.85
S(6) 19.86
S(-2) 0.26
C(4) 6.87
isotope 13C -2.3 0.2
isotope 34S(6) 16.3 1.5
isotope 34S(-2) -22.1 7
INVERSE_MODELING 1
solutions 1 2
uncertainty 0.05
range
isotopes
13C
34S
balances
Fe(2) 1.0
ph 0.1
phases
Dolomite dis 13C 3.0 2
Calcite pre 13C -1.5 1
Anhydrite dis 34S 13.5 2
CH2O dis 13C -25.0 5
Goethite
Pyrite pre 34S -22. 2
CaX2 pre
Ca.75Mg.25X2 pre
MgX2 pre
NaX
Halite
Sylvite
PHASES
Sylvite
KCl = K+ + Cl-
log_k 0.0
CH2O
CH2O + H2O = CO2 + 4H+ + 4e-
log_k 0.0
EXCHANGE_SPECIES
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
log_k 0.0
END
-----
TITLE
-----
Example 18.--Inverse modeling of Madison aquifer
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Recharge number 3
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 4.300e-003 4.300e-003
Ca 1.200e-003 1.200e-003
Cl 2.000e-005 2.000e-005
Fe(2) 1.000e-006 1.000e-006
K 2.000e-005 2.000e-005
Mg 1.010e-003 1.010e-003
Na 2.000e-005 2.000e-005
S(6) 1.600e-004 1.600e-004
----------------------------Description of solution----------------------------
pH = 7.550
pe = 0.000
Specific Conductance (uS/cm, 9 oC) = 272
Density (g/cm3) = 0.99999
Volume (L) = 1.00057
Activity of water = 1.000
Ionic strength = 6.547e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 4.016e-003
Total CO2 (mol/kg) = 4.300e-003
Temperature (deg C) = 9.90
Electrical balance (eq) = 1.061e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
Iterations = 8
Total H = 1.110164e+002
Total O = 5.551946e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.126e-007 1.034e-007 -6.948 -6.985 -0.037 -4.98
H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.02
C(4) 4.300e-003
HCO3- 3.929e-003 3.622e-003 -2.406 -2.441 -0.035 23.01
CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001 35.36
MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93
CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96
CO3-2 5.766e-006 4.167e-006 -5.239 -5.380 -0.141 -6.79
CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66
MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07
FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0)
NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41
FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0)
NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67
Ca 1.200e-003
Ca+2 1.152e-003 8.322e-004 -2.939 -3.080 -0.141 -18.31
CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96
CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78
CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66
CaOH+ 5.327e-009 4.900e-009 -8.274 -8.310 -0.036 (0)
CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0)
Cl 2.000e-005
Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037 17.40
FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0)
Fe(2) 1.000e-006
Fe+2 7.296e-007 5.297e-007 -6.137 -6.276 -0.139 -23.19
FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0)
FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0)
FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0)
FeOH+ 1.965e-009 1.811e-009 -8.707 -8.742 -0.036 (0)
FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0)
Fe(OH)2 1.369e-013 1.371e-013 -12.864 -12.863 0.001 (0)
FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0)
Fe(OH)3- 1.677e-016 1.545e-016 -15.775 -15.811 -0.036 (0)
H(0) 1.316e-018
H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001 28.63
K 2.000e-005
K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037 8.43
KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0)
Mg 1.010e-003
Mg+2 9.661e-004 7.009e-004 -3.015 -3.154 -0.139 -21.10
MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93
MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11
MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07
MgOH+ 2.324e-008 2.147e-008 -7.634 -7.668 -0.034 (0)
Na 2.000e-005
Na+ 1.982e-005 1.825e-005 -4.703 -4.739 -0.036 -2.33
NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41
NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16
NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67
NaOH 1.885e-022 1.888e-022 -21.725 -21.724 0.001 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001 28.94
S(6) 1.600e-004
SO4-2 1.364e-004 9.822e-005 -3.865 -4.008 -0.143 11.51
CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78
MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11
KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0)
NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16
FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0)
HSO4- 2.151e-010 1.978e-010 -9.667 -9.704 -0.036 38.92
CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0)
FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(283 K, 1 atm)
Anhydrite -2.97 -7.09 -4.12 CaSO4
Aragonite -0.21 -8.46 -8.25 CaCO3
Calcite -0.05 -8.46 -8.41 CaCO3
CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.01 -9.47 1.54 NaCl
Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O
O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Initial solution 2. Mysse
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 6.870e-003 6.870e-003
Ca 1.128e-002 1.128e-002
Cl 1.785e-002 1.785e-002
Fe(2) 4.000e-007 4.000e-007
K 2.540e-003 2.540e-003
Mg 4.540e-003 4.540e-003
Na 3.189e-002 3.189e-002
S(-2) 2.600e-004 2.600e-004
S(6) 1.986e-002 1.986e-002
----------------------------Description of solution----------------------------
pH = 6.610
pe = 0.000
Specific Conductance (uS/cm, 63 oC) = 10081
Density (g/cm3) = 0.98527
Volume (L) = 1.02100
Activity of water = 0.999
Ionic strength = 7.389e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.299e-003
Total CO2 (mol/kg) = 6.870e-003
Temperature (deg C) = 63.00
Electrical balance (eq) = 3.202e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12
Iterations = 8
Total H = 1.110179e+002
Total O = 5.560453e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6474 -0.2433
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.980e-007 4.607e-007 -6.223 -6.337 -0.113 -3.62
H+ 2.965e-007 2.455e-007 -6.528 -6.610 -0.082 0.00
H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000 18.35
C(4) 6.870e-003
HCO3- 4.604e-003 3.656e-003 -2.337 -2.437 -0.100 26.24
CO2 1.740e-003 1.770e-003 -2.759 -2.752 0.007 23.72
CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66
NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41
MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11
CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51
CO3-2 2.728e-006 1.085e-006 -5.564 -5.965 -0.401 -2.63
MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09
NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12
FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0)
FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0)
Ca 1.128e-002
Ca+2 7.604e-003 3.039e-003 -2.119 -2.517 -0.398 -17.56
CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42
CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66
CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51
CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0)
CaOH+ 2.614e-009 2.051e-009 -8.583 -8.688 -0.105 (0)
Cl 1.785e-002
Cl- 1.785e-002 1.382e-002 -1.748 -1.859 -0.111 18.29
FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0)
Fe(2) 4.000e-007
Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0)
Fe+2 6.004e-008 2.467e-008 -7.222 -7.608 -0.386 -19.91
FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0)
FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0)
Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0)
FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0)
FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0)
FeOH+ 4.987e-010 3.937e-010 -9.302 -9.405 -0.103 (0)
Fe(OH)2 2.514e-013 2.557e-013 -12.600 -12.592 0.007 (0)
FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0)
Fe(OH)3- 6.814e-017 5.380e-017 -16.167 -16.269 -0.103 (0)
H(0) 1.182e-009
H2 5.912e-010 6.013e-010 -9.228 -9.221 0.007 28.58
K 2.540e-003
K+ 2.393e-003 1.848e-003 -2.621 -2.733 -0.112 10.02
KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0)
Mg 4.540e-003
MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77
Mg+2 2.094e-003 8.664e-004 -2.679 -3.062 -0.383 -22.47
MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11
MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09
MgOH+ 3.332e-007 2.685e-007 -6.477 -6.571 -0.094 (0)
Na 3.189e-002
Na+ 3.074e-002 2.426e-002 -1.512 -1.615 -0.103 0.16
NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89
NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41
NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12
NaOH 1.099e-018 1.118e-018 -17.959 -17.952 0.007 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -63.070 -63.062 0.007 32.51
S(-2) 2.600e-004
HS- 1.483e-004 1.143e-004 -3.829 -3.942 -0.113 21.39
H2S 1.111e-004 1.130e-004 -3.954 -3.947 0.007 37.26
Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0)
Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0)
S-2 1.456e-009 5.657e-010 -8.837 -9.247 -0.411 (0)
S(6) 1.986e-002
SO4-2 1.296e-002 5.003e-003 -1.887 -2.301 -0.413 16.30
CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42
MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77
NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89
KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0)
HSO4- 3.883e-007 3.047e-007 -6.411 -6.516 -0.105 41.70
FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0)
CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0)
FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.07 -4.82 -4.75 CaSO4
Aragonite 0.19 -8.48 -8.67 CaCO3
Calcite 0.31 -8.48 -8.79 CaCO3
CH2O -14.60 -14.60 0.00 CH2O
CO2(g) -0.97 -2.75 -1.79 CO2
Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2
FeS(ppt) -1.02 -4.94 -3.92 FeS
Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.62 -10.55 -7.94 H2S
Halite -5.07 -3.47 1.59 NaCl
Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O
O2(g) -59.99 -63.06 -3.07 O2
Pyrite 7.98 -9.57 -17.54 FeS2
Siderite -2.48 -13.57 -11.10 FeCO3
Sulfur -2.12 1.98 4.09 S
Sylvite -4.59 -4.59 0.00 KCl
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+000 + 0.000e+000 = 7.550e+000
Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 4.300e-003 + 0.000e+000 = 4.300e-003
Ca 1.200e-003 + 0.000e+000 = 1.200e-003
Cl 2.000e-005 + 0.000e+000 = 2.000e-005
Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.000e-005 + 0.000e+000 = 2.000e-005
Mg 1.010e-003 + 0.000e+000 = 1.010e-003
Na 2.000e-005 + 0.000e+000 = 2.000e-005
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.600e-004 + 0.000e+000 = 1.600e-004
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -7 + 0 = -7
13C(4) -7 + 0 = -7
34S(-2) 9.7 + 0 = 9.7
34S(6) 9.7 + 0 = 9.7
Solution 2: Mysse
Input Delta Input+Delta
pH 6.610e+000 + 0.000e+000 = 6.610e+000
Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 6.870e-003 + 0.000e+000 = 6.870e-003
Ca 1.128e-002 + 0.000e+000 = 1.128e-002
Cl 1.785e-002 + 0.000e+000 = 1.785e-002
Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 1.182e-009 + 0.000e+000 = 1.182e-009
K 2.540e-003 + 0.000e+000 = 2.540e-003
Mg 4.540e-003 + 0.000e+000 = 4.540e-003
Na 3.189e-002 + -1.216e-003 = 3.067e-002
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004
S(6) 1.986e-002 + 9.930e-004 = 2.085e-002
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -2.3 + 0 = -2.3
13C(4) -2.3 + 0 = -2.3
34S(-2) -22.1 + 0 = -22.1
34S(6) 16.3 + 0 = 16.3
Isotopic composition of phases:
13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.704733 = 12.7953
13C CH2O -25 + 3.85425 = -21.1457
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 9.999e-001 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Dolomite 1.120e-002 1.022e-002 1.195e-002 CaMg(CO3)2
Calcite -2.404e-002 -2.597e-002 -2.111e-002 CaCO3
Anhydrite 2.292e-002 2.036e-002 2.377e-002 CaSO4
CH2O 4.208e-003 2.467e-003 5.795e-003 CH2O
Goethite 9.829e-004 5.106e-004 1.414e-003 FeOOH
Pyrite -9.835e-004 -1.413e-003 -5.123e-004 FeS2
MgX2 -7.672e-003 -8.598e-003 -6.972e-003 MgX2
NaX 1.534e-002 1.394e-002 1.720e-002 NaX
Halite 1.531e-002 1.429e-002 1.633e-002 NaCl
Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl
Redox mole transfers:
Fe(3) 9.829e-004
H(0) -1.182e-009
S(-2) -2.227e-003
Sum of residuals (epsilons in documentation): 2.303e+000
Sum of delta/uncertainty limit: 4.414e+000
Maximum fractional error in element concentration: 5.000e-002
Model contains minimum number of phases.
===============================================================================
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+000 + 0.000e+000 = 7.550e+000
Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 4.300e-003 + 0.000e+000 = 4.300e-003
Ca 1.200e-003 + 0.000e+000 = 1.200e-003
Cl 2.000e-005 + 0.000e+000 = 2.000e-005
Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.000e-005 + 0.000e+000 = 2.000e-005
Mg 1.010e-003 + 0.000e+000 = 1.010e-003
Na 2.000e-005 + 0.000e+000 = 2.000e-005
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.600e-004 + 0.000e+000 = 1.600e-004
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -7 + 0 = -7
13C(4) -7 + 0 = -7
34S(-2) 9.7 + 0 = 9.7
34S(6) 9.7 + 0 = 9.7
Solution 2: Mysse
Input Delta Input+Delta
pH 6.610e+000 + 0.000e+000 = 6.610e+000
Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 6.870e-003 + -3.353e-004 = 6.535e-003
Ca 1.128e-002 + 0.000e+000 = 1.128e-002
Cl 1.785e-002 + 0.000e+000 = 1.785e-002
Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 1.182e-009 + 0.000e+000 = 1.182e-009
K 2.540e-003 + 0.000e+000 = 2.540e-003
Mg 4.540e-003 + 0.000e+000 = 4.540e-003
Na 3.189e-002 + -1.216e-003 = 3.067e-002
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004
S(6) 1.986e-002 + 9.930e-004 = 2.085e-002
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -2.3 + 0 = -2.3
13C(4) -2.3 + 0 = -2.3
34S(-2) -22.1 + 0 = -22.1
34S(6) 16.3 + 0 = 16.3
Isotopic composition of phases:
13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.147137 = 13.3529
13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Dolomite 5.448e-003 4.995e-003 5.843e-003 CaMg(CO3)2
Calcite -1.215e-002 -1.336e-002 -1.065e-002 CaCO3
Anhydrite 2.254e-002 2.036e-002 2.298e-002 CaSO4
CH2O 3.489e-003 2.467e-003 4.303e-003 CH2O
Goethite 7.913e-004 5.106e-004 1.016e-003 FeOOH
Pyrite -7.919e-004 -1.016e-003 -5.123e-004 FeS2
Ca.75Mg.25X2 -7.672e-003 -8.598e-003 -6.972e-003 Ca.75Mg.25X2
NaX 1.534e-002 1.394e-002 1.720e-002 NaX
Halite 1.531e-002 1.429e-002 1.633e-002 NaCl
Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl
Redox mole transfers:
Fe(3) 7.913e-004
H(0) -1.182e-009
S(-2) -1.844e-003
Sum of residuals (epsilons in documentation): 3.290e+000
Sum of delta/uncertainty limit: 7.340e+000
Maximum fractional error in element concentration: 5.000e-002
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 2
Number of minimal models found: 2
Number of infeasible sets of phases saved: 28
Number of calls to cl1: 80
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.657 Seconds.
-------------------------------

74
phreeqc3-examples/examples_pc/ex19.out
View File

@ -1,74 +0,0 @@
Input file: ..\examples\ex19
Output file: ex19.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 19.--Linear, Freundlich and Langmuir isotherms for
Cd sorption on loamy sand. Calculates Example 7.1
from Appelo and Postma, 2005. Data from Christensen, 1984.
SURFACE_MASTER_SPECIES
Linear Linear
Freundlich Freundlich
Langmuir Langmuir
SURFACE_SPECIES
Linear = Linear
Linear + Cd+2 = LinearCd+2
log_k -100.7 # log10(0.2) - 100
mole_balance LinearCdCl2
Freundlich = Freundlich
Freundlich + 0.722 Cd+2 = FreundlichCd+2
log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100
no_check
mole_balance FreundlichCdCl2
Langmuir = Langmuir
Langmuir + Cd+2 = LangmuirCd+2
log_k 6.56 # log10(112.4 / 30.9e-6)
mole_balance LangmuirCdCl2
SURFACE 1
Linear 1e100 1 1
Freundlich 1e100 1 1
Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6
no_edl
SOLUTION 1
pH 6
Ca 1
Cl 2
REACTION 1
CdCl2 1
0.7e-6 in 20
USER_GRAPH Example 19
-headings Linear Freundlich Langmuir
-chart_title "Sorption Isotherms"
-axis_titles "Dissolved Cd, in micrograms per kilogram water" "Sorbed Cd, in micrograms per gram soil"
-plot_tsv_file ex19_meas.tsv
-axis_scale x_axis 0 40
-axis_scale y_axis 0 6
-initial_solutions true
-start
10 x = act("Cd+2") * 112.4e6
20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2
30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2
40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2
-end
PRINT
reset false
-------------------------------
End of Run after 0.691 Seconds.
-------------------------------

172
phreeqc3-examples/examples_pc/ex19b.out
View File

@ -1,172 +0,0 @@
Input file: ..\examples\ex19b
Output file: ex19b.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 19B.--Cd sorption on X, Hfo and OC in loamy soil
PRINT
reset false
ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0
Excess meq Ca in DL = 0
Excess meq Cl in DL = 0
Surface charge = 0
Total Ca in/on organic matter = 0 CEC on OM = Zero divide in BASIC line
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'.
Value set to zero.
0 %.
ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0
Excess meq Ca in DL = 0
Excess meq Cl in DL = 0
Surface charge = 0
Total Ca in/on organic matter = 0 CEC on OM = 0 %.
ug Cd/L = 1.1240e-001 ug Cd/g = 2.0660e-001 Kd (L/kg) = 1.8381e+003 ug Cd/g in DL = 8.5947e-004
Excess meq Ca in DL = 1.3249e-005
Excess meq Cl in DL = -1.8095e-006
Surface charge = -1.5062e-005
Total Ca in/on organic matter = 1.2741e-006 CEC on OM = Zero divide in BASIC line
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'.
Value set to zero.
0 %.
ug Cd/L = 4.1724e+000 ug Cd/g = 7.2867e+000 Kd (L/kg) = 1.7464e+003 ug Cd/g in DL = 3.1870e-002
Excess meq Ca in DL = 1.3232e-005
Excess meq Cl in DL = -1.8088e-006
Surface charge = -1.5045e-005
Total Ca in/on organic matter = 1.2674e-006 CEC on OM = 4.5507e+000 %.
ug Cd/L = 8.4928e+000 ug Cd/g = 1.4100e+001 Kd (L/kg) = 1.6602e+003 ug Cd/g in DL = 6.4803e-002
Excess meq Ca in DL = 1.3215e-005
Excess meq Cl in DL = -1.8082e-006
Surface charge = -1.5028e-005
Total Ca in/on organic matter = 1.2609e-006 CEC on OM = 4.5274e+000 %.
ug Cd/L = 1.3073e+001 ug Cd/g = 2.0647e+001 Kd (L/kg) = 1.5794e+003 ug Cd/g in DL = 9.9645e-002
Excess meq Ca in DL = 1.3197e-005
Excess meq Cl in DL = -1.8076e-006
Surface charge = -1.5010e-005
Total Ca in/on organic matter = 1.2547e-006 CEC on OM = 4.5051e+000 %.
ug Cd/L = 1.7910e+001 ug Cd/g = 2.6932e+001 Kd (L/kg) = 1.5037e+003 ug Cd/g in DL = 1.3636e-001
Excess meq Ca in DL = 1.3180e-005
Excess meq Cl in DL = -1.8069e-006
Surface charge = -1.4992e-005
Total Ca in/on organic matter = 1.2487e-006 CEC on OM = 4.4837e+000 %.
ug Cd/L = 2.2997e+001 ug Cd/g = 3.2959e+001 Kd (L/kg) = 1.4332e+003 ug Cd/g in DL = 1.7490e-001
Excess meq Ca in DL = 1.3162e-005
Excess meq Cl in DL = -1.8063e-006
Surface charge = -1.4974e-005
Total Ca in/on organic matter = 1.2430e-006 CEC on OM = 4.4632e+000 %.
ug Cd/L = 2.8328e+001 ug Cd/g = 3.8738e+001 Kd (L/kg) = 1.3675e+003 ug Cd/g in DL = 2.1520e-001
Excess meq Ca in DL = 1.3144e-005
Excess meq Cl in DL = -1.8056e-006
Surface charge = -1.4956e-005
Total Ca in/on organic matter = 1.2376e-006 CEC on OM = 4.4437e+000 %.
ug Cd/L = 3.3892e+001 ug Cd/g = 4.4277e+001 Kd (L/kg) = 1.3064e+003 ug Cd/g in DL = 2.5719e-001
Excess meq Ca in DL = 1.3125e-005
Excess meq Cl in DL = -1.8049e-006
Surface charge = -1.4938e-005
Total Ca in/on organic matter = 1.2324e-006 CEC on OM = 4.4250e+000 %.
ug Cd/L = 3.9679e+001 ug Cd/g = 4.9588e+001 Kd (L/kg) = 1.2497e+003 ug Cd/g in DL = 3.0076e-001
Excess meq Ca in DL = 1.3107e-005
Excess meq Cl in DL = -1.8042e-006
Surface charge = -1.4919e-005
Total Ca in/on organic matter = 1.2274e-006 CEC on OM = 4.4071e+000 %.
ug Cd/L = 4.5678e+001 ug Cd/g = 5.4682e+001 Kd (L/kg) = 1.1971e+003 ug Cd/g in DL = 3.4584e-001
Excess meq Ca in DL = 1.3089e-005
Excess meq Cl in DL = -1.8036e-006
Surface charge = -1.4901e-005
Total Ca in/on organic matter = 1.2226e-006 CEC on OM = 4.3899e+000 %.
ug Cd/L = 5.1877e+001 ug Cd/g = 5.9571e+001 Kd (L/kg) = 1.1483e+003 ug Cd/g in DL = 3.9233e-001
Excess meq Ca in DL = 1.3070e-005
Excess meq Cl in DL = -1.8029e-006
Surface charge = -1.4882e-005
Total Ca in/on organic matter = 1.2180e-006 CEC on OM = 4.3736e+000 %.
ug Cd/L = 5.8264e+001 ug Cd/g = 6.4268e+001 Kd (L/kg) = 1.1031e+003 ug Cd/g in DL = 4.4013e-001
Excess meq Ca in DL = 1.3052e-005
Excess meq Cl in DL = -1.8022e-006
Surface charge = -1.4864e-005
Total Ca in/on organic matter = 1.2137e-006 CEC on OM = 4.3578e+000 %.
ug Cd/L = 6.4826e+001 ug Cd/g = 6.8784e+001 Kd (L/kg) = 1.0611e+003 ug Cd/g in DL = 4.8915e-001
Excess meq Ca in DL = 1.3033e-005
Excess meq Cl in DL = -1.8015e-006
Surface charge = -1.4845e-005
Total Ca in/on organic matter = 1.2095e-006 CEC on OM = 4.3428e+000 %.
ug Cd/L = 7.1553e+001 ug Cd/g = 7.3133e+001 Kd (L/kg) = 1.0221e+003 ug Cd/g in DL = 5.3930e-001
Excess meq Ca in DL = 1.3015e-005
Excess meq Cl in DL = -1.8008e-006
Surface charge = -1.4827e-005
Total Ca in/on organic matter = 1.2054e-006 CEC on OM = 4.3283e+000 %.
ug Cd/L = 7.8434e+001 ug Cd/g = 7.7323e+001 Kd (L/kg) = 9.8584e+002 ug Cd/g in DL = 5.9050e-001
Excess meq Ca in DL = 1.2996e-005
Excess meq Cl in DL = -1.8001e-006
Surface charge = -1.4809e-005
Total Ca in/on organic matter = 1.2016e-006 CEC on OM = 4.3144e+000 %.
ug Cd/L = 8.5458e+001 ug Cd/g = 8.1368e+001 Kd (L/kg) = 9.5214e+002 ug Cd/g in DL = 6.4265e-001
Excess meq Ca in DL = 1.2978e-005
Excess meq Cl in DL = -1.7994e-006
Surface charge = -1.4790e-005
Total Ca in/on organic matter = 1.1978e-006 CEC on OM = 4.3010e+000 %.
ug Cd/L = 9.2615e+001 ug Cd/g = 8.5276e+001 Kd (L/kg) = 9.2076e+002 ug Cd/g in DL = 6.9570e-001
Excess meq Ca in DL = 1.2960e-005
Excess meq Cl in DL = -1.7987e-006
Surface charge = -1.4772e-005
Total Ca in/on organic matter = 1.1942e-006 CEC on OM = 4.2881e+000 %.
ug Cd/L = 9.9896e+001 ug Cd/g = 8.9056e+001 Kd (L/kg) = 8.9149e+002 ug Cd/g in DL = 7.4956e-001
Excess meq Ca in DL = 1.2942e-005
Excess meq Cl in DL = -1.7981e-006
Surface charge = -1.4754e-005
Total Ca in/on organic matter = 1.1908e-006 CEC on OM = 4.2756e+000 %.
ug Cd/L = 1.0729e+002 ug Cd/g = 9.2718e+001 Kd (L/kg) = 8.6416e+002 ug Cd/g in DL = 8.0418e-001
Excess meq Ca in DL = 1.2924e-005
Excess meq Cl in DL = -1.7974e-006
Surface charge = -1.4736e-005
Total Ca in/on organic matter = 1.1874e-006 CEC on OM = 4.2636e+000 %.
ug Cd/L = 1.1480e+002 ug Cd/g = 9.6270e+001 Kd (L/kg) = 8.3860e+002 ug Cd/g in DL = 8.5949e-001
Excess meq Ca in DL = 1.2906e-005
Excess meq Cl in DL = -1.7967e-006
Surface charge = -1.4719e-005
Total Ca in/on organic matter = 1.1842e-006 CEC on OM = 4.2519e+000 %.
ug Cd/L = 1.2240e+002 ug Cd/g = 9.9718e+001 Kd (L/kg) = 8.1466e+002 ug Cd/g in DL = 9.1543e-001
Excess meq Ca in DL = 1.2888e-005
Excess meq Cl in DL = -1.7960e-006
Surface charge = -1.4701e-005
Total Ca in/on organic matter = 1.1810e-006 CEC on OM = 4.2406e+000 %.
-------------------------------
End of Run after 0.876 Seconds.
-------------------------------

4255
phreeqc3-examples/examples_pc/ex2.out
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53
phreeqc3-examples/examples_pc/ex2.sel
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sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06615 10.7445 25.000 -0.3030 0.0000
1 react 1 -99 0 2 7.05248 10.6757 26.000 -0.2923 0.0000
1 react 1 -99 0 3 7.03891 10.6072 27.000 -0.2815 0.0000
1 react 1 -99 0 4 7.02545 10.5399 28.000 -0.2709 0.0000
1 react 1 -99 0 5 7.0121 10.4711 29.000 -0.2602 0.0000
1 react 1 -99 0 6 6.99887 10.4041 30.000 -0.2496 0.0000
1 react 1 -99 0 7 6.98575 10.3372 31.000 -0.2391 0.0000
1 react 1 -99 0 8 6.97276 10.2716 32.000 -0.2286 0.0000
1 react 1 -99 0 9 6.95989 10.2057 33.000 -0.2181 0.0000
1 react 1 -99 0 10 6.94715 10.1395 34.000 -0.2076 0.0000
1 react 1 -99 0 11 6.93455 -2.37498 35.000 -0.1972 0.0000
1 react 1 -99 0 12 6.92207 10.0097 36.000 -0.1868 0.0000
1 react 1 -99 0 13 6.90973 9.97671 37.000 -0.1765 0.0000
1 react 1 -99 0 14 6.89753 9.88097 38.000 -0.1662 0.0000
1 react 1 -99 0 15 6.88547 9.81716 39.000 -0.1559 0.0000
1 react 1 -99 0 16 6.87354 9.75364 40.000 -0.1457 0.0000
1 react 1 -99 0 17 6.86176 9.69064 41.000 -0.1355 0.0000
1 react 1 -99 0 18 6.85012 9.6285 42.000 -0.1254 0.0000
1 react 1 -99 0 19 6.83862 9.56563 43.000 -0.1152 0.0000
1 react 1 -99 0 20 6.82726 9.50396 44.000 -0.1052 0.0000
1 react 1 -99 0 21 6.81604 9.4425 45.000 -0.0951 0.0000
1 react 1 -99 0 22 6.80497 9.38156 46.000 -0.0851 0.0000
1 react 1 -99 0 23 6.79404 9.31794 47.000 -0.0751 0.0000
1 react 1 -99 0 24 6.78325 9.25824 48.000 -0.0651 0.0000
1 react 1 -99 0 25 6.77261 9.22701 49.000 -0.0552 0.0000
1 react 1 -99 0 26 6.76211 9.13633 50.000 -0.0453 0.0000
1 react 1 -99 0 27 6.75175 9.0763 51.000 -0.0355 0.0000
1 react 1 -99 0 28 6.74153 9.01851 52.000 -0.0257 0.0000
1 react 1 -99 0 29 6.73146 8.95914 53.000 -0.0159 0.0000
1 react 1 -99 0 30 6.72153 -1.62782 54.000 -0.0061 0.0000
1 react 1 -99 0 31 6.71125 8.78989 55.000 0.0000 -0.0036
1 react 1 -99 0 32 6.70039 8.79381 56.000 0.0000 -0.0133
1 react 1 -99 0 33 6.68965 8.71903 57.000 0.0000 -0.0229
1 react 1 -99 0 34 6.67903 8.66211 58.000 0.0000 -0.0325
1 react 1 -99 0 35 6.66853 8.60569 59.000 0.0000 -0.0421
1 react 1 -99 0 36 6.65815 8.54994 60.000 0.0000 -0.0517
1 react 1 -99 0 37 6.64789 8.49391 61.000 0.0000 -0.0612
1 react 1 -99 0 38 6.63774 8.43798 62.000 0.0000 -0.0707
1 react 1 -99 0 39 6.62771 8.38274 63.000 0.0000 -0.0802
1 react 1 -99 0 40 6.6178 8.3275 64.000 0.0000 -0.0896
1 react 1 -99 0 41 6.608 8.273 65.000 0.0000 -0.0990
1 react 1 -99 0 42 6.59833 8.21862 66.000 0.0000 -0.1084
1 react 1 -99 0 43 6.58876 8.16388 67.000 0.0000 -0.1177
1 react 1 -99 0 44 6.57931 8.10967 68.000 0.0000 -0.1270
1 react 1 -99 0 45 6.56998 8.05673 69.000 0.0000 -0.1363
1 react 1 -99 0 46 6.56075 8.00303 70.000 0.0000 -0.1456
1 react 1 -99 0 47 6.55165 7.94821 71.000 0.0000 -0.1548
1 react 1 -99 0 48 6.54265 7.89515 72.000 0.0000 -0.1640
1 react 1 -99 0 49 6.53376 7.8425 73.000 0.0000 -0.1732
1 react 1 -99 0 50 6.52499 7.82056 74.000 0.0000 -0.1823
1 react 1 -99 0 51 6.51633 7.76344 75.000 0.0000 -0.1914

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phreeqc3-examples/examples_pc/ex20a.out
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Input file: ..\examples\ex20a
Output file: ex20a.out
Database file: ..\database\iso.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
SOLUTION_MASTER_SPECIES
ISOTOPES
ISOTOPE_RATIOS
ISOTOPE_ALPHAS
NAMED_EXPRESSIONS
CALCULATE_VALUES
CALCULATE_VALUES
SOLUTION_SPECIES
PHASES
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 20A.--Calculate carbonate solid solution
PRINT
censor_species 1e-006
SOLUTION 1 # water to find composition of marine carbonate
pH 8.2
Na 1 charge
Ca 10 Calcite 0
C 2
[13C] 0 # permil
[14C] 0 # pmc
D 0 # permil
[18O] 0 # permil
END
-----
TITLE
-----
Example 20A.--Calculate carbonate solid solution
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------------Isotopes------------------------------------
Isotope Molality Moles Ratio Units
H 1.10997e+002 1.10997e+002
D 1.72889e-002 1.72889e-002 0.00000e+000 permil
T 0.00000e+000 0.00000e+000 0.00000e+000 TU
C 1.97789e-003 1.97789e-003
[13C] 2.21132e-005 2.21132e-005 0.00000e+000 permil
[14C] 0.00000e+000 0.00000e+000 0.00000e+000 pmc
O 5.54011e+001 5.54011e+001
[18O] 1.11090e-001 1.11090e-001 0.00000e+000 permil
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.000e-003 2.000e-003
Ca 3.091e-004 3.091e-004 Equilibrium with Calcite
Na 1.380e-003 1.380e-003 Charge balance
----------------------------Description of solution----------------------------
pH = 8.200
pe = 4.000
Activity of water = 1.000
Ionic strength = 2.294e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.998e-003
Total CO2 (mol/kg) = 2.000e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.667e-013
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8
Total H = 1.109971e+002
Total O = 5.540110e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.673e-006 1.586e-006 -5.776 -5.800 -0.023 (0)
H3O+ 6.628e-009 6.310e-009 -8.179 -8.200 -0.021 (0)
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -77.792 -77.792 0.000 (0)
C(4) 2.000e-003
HCO3- 1.944e-003 1.844e-003 -2.711 -2.734 -0.023 (0)
CO2 2.615e-005 2.616e-005 -4.583 -4.582 0.000 (0)
CO3-2 1.693e-005 1.371e-005 -4.771 -4.863 -0.092 (0)
CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0)
CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0)
NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0)
NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0)
Ca 3.091e-004
Ca+2 2.975e-004 2.417e-004 -3.527 -3.617 -0.090 (0)
CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0)
CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0)
H(0) 5.634e-028
H2 2.817e-028 2.819e-028 -27.550 -27.550 0.000 (0)
Na 1.380e-003
Na+ 1.379e-003 1.308e-003 -2.861 -2.883 -0.023 (0)
NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0)
NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0)
O(0) 1.049e-037
O2 5.243e-038 5.246e-038 -37.280 -37.280 0.000 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -74.93 -77.79 -2.86 CH4
CO2(g) -3.11 -4.58 -1.47 CO2
H2(g) -24.40 -27.55 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -34.39 -37.28 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLID_SOLUTION 1 No [14C]
Calcite
component Calcite 0
component CaCO2[18O](s) 0
component CaCO[18O]2(s) 0
component CaC[18O]3(s) 0
component Ca[13C]O3(s) 0
component Ca[13C]O2[18O](s) 0
component Ca[13C]O[18O]2(s) 0
component Ca[13C][18O]3(s) 0
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
RUN_CELLS
-cells 1
USER_PRINT
start
10 PRINT pad("Component", 20), "Mole fraction"
20 t = LIST_S_S("Calcite", count, name$, moles)
30 for i = 1 to count
40 PRINT pad(name$(i),20), moles(i)/t
50 next i
end
END
--------------------------
Beginning of run as cells.
--------------------------
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using solid solution assemblage 1. No [14C]
----------------------------------User print-----------------------------------
Component Mole fraction
Calcite 9.8283e-001
Ca[13C]O3(s) 1.1011e-002
CaCO2[18O](s) 6.0825e-003
Ca[13C]O2[18O](s) 6.8147e-005
CaCO[18O]2(s) 1.2548e-005
Ca[13C]O[18O]2(s) 1.4058e-007
CaC[18O]3(s) 8.6284e-009
Ca[13C][18O]3(s) 9.6671e-011
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.54e-007
Calcite 2.49e-007 2.49e-007 9.83e-001
CaCO2[18O](s) 1.54e-009 1.54e-009 6.08e-003
CaCO[18O]2(s) 3.18e-012 3.18e-012 1.25e-005
CaC[18O]3(s) 2.19e-015 2.19e-015 8.63e-009
Ca[13C]O3(s) 2.79e-009 2.79e-009 1.10e-002
Ca[13C]O2[18O](s) 1.73e-011 1.73e-011 6.81e-005
Ca[13C]O[18O]2(s) 3.56e-014 3.56e-014 1.41e-007
Ca[13C][18O]3(s) 2.45e-017 2.45e-017 9.67e-011
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(D) 1.55760e-004 2.2204e-013 permil
R(18O) 2.00520e-003 -3.9446e-007 permil
R(13C) 1.11802e-002 -0.00026756 permil
R(D) H2O(l) 1.55760e-004 1.138e-005 permil
R(18O) H2O(l) 2.00520e-003 -3.9132e-005 permil
R(D) OH- 3.70888e-005 -761.88 permil
R(18O) OH- 1.93086e-003 -37.072 permil
R(D) H3O+ 1.62250e-004 41.665 permil
R(18O) H3O+ 2.05157e-003 23.123 permil
R(D) H2(aq) 1.55760e-004 1.138e-005 permil
R(13C) CO2(aq) 1.10852e-002 -8.4965 permil
R(18O) CO2(aq) 2.08959e-003 42.084 permil
R(D) HCO3- 1.55760e-004 1.1383e-005 permil
R(18O) HCO3- 2.00520e-003 -3.9132e-005 permil
R(13C) HCO3- 1.11816e-002 0.12942 permil
R(18O) CO3-2 2.00520e-003 -3.9134e-005 permil
R(13C) CO3-2 1.11656e-002 -1.3058 permil
R(D) CH4(aq) 1.55760e-004 1.1377e-005 permil
R(13C) CH4(aq) 1.10852e-002 -8.4965 permil
R(18O) Calcite 2.06293e-003 28.79 permil
R(13C) Calcite 1.12038e-002 2.1103 permil
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha D OH-/H2O(l) 0.23812 -1435 -1435
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha D H2(aq)/H2O(l) 1 -7.4385e-012 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha D HCO3-/H2O(l) 1 2.254e-009 0
Alpha 18O HCO3-/H2O(l) 1 -2.1094e-012 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 18O CO3-2/H2O(l) 1 -1.5682e-009 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha D CH4(aq)/H2O(l) 1 -3.7309e-009 0
Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.984e-003 1.978e-003
Ca 3.098e-004 3.088e-004
D 1.734e-002 1.729e-002
Na 1.385e-003 1.380e-003
[13C] 2.218e-005 2.211e-005
[18O] 1.114e-001 1.111e-001
----------------------------Description of solution----------------------------
pH = 8.199 Charge balance
pe = -2.404 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 2.301e-003
Mass of water (kg) = 9.968e-001
Total alkalinity (eq/kg) = 2.004e-003
Total CO2 (mol/kg) = 1.984e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.667e-013
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 34
Total H = 1.109971e+002
Total O = 5.540110e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.661e-006 1.575e-006 -5.780 -5.803 -0.023 (0)
H3O+ 6.648e-009 6.328e-009 -8.177 -8.199 -0.021 (0)
H2O 5.556e+001 9.977e-001 1.745 -0.001 0.000 18.07
C(-4) 2.841e-027
CH4 2.839e-027 2.841e-027 -26.547 -26.547 0.000 (0)
CH3D 1.769e-030 1.770e-030 -29.752 -29.752 0.000 (0)
C(4) 1.984e-003
HCO3- 1.916e-003 1.817e-003 -2.718 -2.741 -0.023 (0)
CO2 2.597e-005 2.598e-005 -4.586 -4.585 0.000 (0)
CO3-2 1.661e-005 1.344e-005 -4.780 -4.872 -0.092 (0)
CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0)
HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0)
DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0)
CO[18O] 1.085e-007 1.086e-007 -6.964 -6.964 0.000 (0)
CO2[18O]-2 9.993e-008 8.086e-008 -7.000 -7.092 -0.092 (0)
CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
HCO[18O]2- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0)
HC[18O]2O- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0)
HC[18O]O[18O]- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0)
NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0)
Ca 3.098e-004
Ca+2 2.982e-004 2.422e-004 -3.525 -3.616 -0.090 (0)
CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0)
CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0)
CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaDCO3+ 9.216e-010 8.750e-010 -9.035 -9.058 -0.023 (0)
Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0)
D(0) 5.688e-019
HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0)
D2 4.429e-023 4.431e-023 -22.354 -22.353 0.000 (0)
D(1) 1.734e-002
HDO 1.731e-002 3.108e-004 -1.762 -3.507 -1.746 (0)
HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0)
D2O 1.348e-006 2.421e-008 -5.870 -7.616 -1.746 (0)
DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0)
H(0) 3.652e-015
H2 1.826e-015 1.827e-015 -14.739 -14.738 0.000 (0)
HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0)
Na 1.385e-003
Na+ 1.383e-003 1.312e-003 -2.859 -2.882 -0.023 (0)
NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0)
NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0)
NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -62.905 -62.905 0.000 (0)
O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0)
[13C](-4) 3.149e-029
[13C]H4 3.147e-029 3.149e-029 -28.502 -28.502 0.000 (0)
[13C]H3D 1.961e-032 1.962e-032 -31.708 -31.707 0.000 (0)
[13C](4) 2.218e-005
H[13C]O3- 2.143e-005 2.032e-005 -4.669 -4.692 -0.023 (0)
[13C]O2 2.878e-007 2.880e-007 -6.541 -6.541 0.000 (0)
[13C]O3-2 1.855e-007 1.501e-007 -6.732 -6.824 -0.092 (0)
CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0)
H[13C]O2[18O]- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0)
H[13C][18O]O2- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0)
H[13C]O[18O]O- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0)
NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0)
D[13C]O3- 3.337e-009 3.165e-009 -8.477 -8.500 -0.023 (0)
[13C]O[18O] 1.203e-009 1.204e-009 -8.920 -8.920 0.000 (0)
[13C]O2[18O]-2 1.116e-009 9.028e-010 -8.952 -9.044 -0.092 (0)
Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0)
CaH[13C][18O]O2+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0)
CaH[13C]O[18O]O+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0)
CaH[13C]O2[18O]+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0)
H[13C][18O]2O- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0)
H[13C][18O]O[18O]- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0)
H[13C]O[18O]2- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0)
NaH[13C]O2[18O] 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0)
NaH[13C]O[18O]O 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0)
NaH[13C][18O]O2 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0)
Na[13C]O2[18O]- 2.326e-011 2.206e-011 -10.633 -10.656 -0.023 (0)
[18O](-2) 1.114e-001
H2[18O] 1.114e-001 2.001e-003 -0.953 -2.699 -1.746 (0)
HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0)
HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
[18O](0) 0.000e+000
O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0)
[18O]2 0.000e+000 0.000e+000 -68.301 -68.301 0.000 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2
[13C]D4(g) -40.87 -43.73 -2.86 [13C]D4
[13C]H2D2(g) -32.48 -36.12 -3.64 [13C]H2D2
[13C]H3D(g) -28.85 -32.31 -3.46 [13C]H3D
[13C]H4(g) -25.64 -28.50 -2.86 [13C]H4
[13C]HD3(g) -36.46 -39.92 -3.46 [13C]HD3
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
[18O]2(g) -66.01 -68.30 -2.29 [18O]2
C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2
Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O]
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2
CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3
CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O]
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
Calcite -0.01 -8.49 -8.48 CaCO3
CD4(g) -38.92 -41.78 -2.86 CD4
CH2D2(g) -30.52 -34.16 -3.64 CH2D2
CH3D(g) -26.89 -30.35 -3.46 CH3D
CH4(g) -23.69 -26.55 -2.86 CH4
CHD3(g) -34.51 -37.97 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2
CO[18O](g) -5.50 -7.28 -1.79 CO[18O]
D2(g) -19.20 -22.35 -3.15 D2
D2[18O](g) -11.89 -10.31 1.58 D2[18O]
D2O(g) -9.19 -7.62 1.58 D2O
H2(g) -11.59 -14.74 -3.15 H2
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51 -0.00 1.51 H2O
HD(g) -15.09 -18.55 -3.45 HD
HD[18O](g) -7.75 -6.51 1.25 HD[18O]
HDO(g) -5.05 -3.81 1.24 HDO
O2(g) -60.01 -62.91 -2.89 O2
O[18O](g) -62.71 -65.60 -2.89 O[18O]
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
-------------------------------
End of Run after 1.081 Seconds.
-------------------------------

53202
phreeqc3-examples/examples_pc/ex20b.out
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File diff suppressed because it is too large Load Diff

974
phreeqc3-examples/examples_pc/ex21.out
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@ -1,974 +0,0 @@
Input file: ..\examples\ex21
Output file: ex21.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 Diffusion through Opalinus Clay in a radial diffusion cell,
Appelo and others, 2010, GCA, v. 74, p. 1201-1219.
SOLUTION_MASTER_SPECIES
Hto Hto 0.0 20 20
Na_tr Na_tr+ 0.0 22 22
Cl_tr Cl_tr- 0.0 36 36
Cs Cs+ 0.0 132.905 132.905
SOLUTION_SPECIES
Hto = Hto
log_k 0
gamma 1e6 0
dw 2.236e-9
Na_tr+ = Na_tr+
log_k 0
gamma 4.0 0.075
dw 1.33e-9
erm_ddl 1.23
Cl_tr- = Cl_tr-
log_k 0
gamma 3.5 0.015
dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55
Cs+ = Cs+
log_k 0
gamma 3.5 0.015
dw 2.07e-9
erm_ddl 1.23
SURFACE_MASTER_SPECIES
Su_fes Su_fes- # Frayed Edge Sites
Su_ii Su_ii- # Type II sites of intermediate strength
Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE
SURFACE_SPECIES
Su_fes- = Su_fes-
log_k 0
Na+ + Su_fes- = NaSu_fes
log_k 10
Na_tr+ + Su_fes- = Na_trSu_fes
log_k 10
K+ + Su_fes- = KSu_fes
log_k 12.4
Cs+ + Su_fes- = CsSu_fes
log_k 17.14
Su_ii- = Su_ii-
log_k 0
Na+ + Su_ii- = NaSu_ii
log_k 10
Na_tr+ + Su_ii- = Na_trSu_ii
log_k 10
K+ + Su_ii- = KSu_ii
log_k 12.1
Cs+ + Su_ii- = CsSu_ii
log_k 14.6
Su_- = Su_-
log_k 0
EXCHANGE_SPECIES
Na_tr+ + X- = Na_trX
log_k 0.0
gamma 4.0 0.075
Cs+ + X- = CsX
log_k 2.04
gamma 3.5 0.015
SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2.
Na 1
Cl 1
END
-----
TITLE
-----
Diffusion through Opalinus Clay in a radial diffusion cell,
Appelo and others, 2010, GCA, v. 74, p. 1201-1219.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 123
Density (g/cm3) = 0.99708
Volume (L) = 1.00298
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.451e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.451e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550622e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 18.07
H(0) 1.416e-025
H2 7.078e-026 7.079e-026 -25.150 -25.150 0.000 28.61
Na 1.000e-003
Na+ 1.000e-003 9.652e-004 -3.000 -3.015 -0.015 -1.39
NaOH 9.767e-021 9.769e-021 -20.010 -20.010 0.000 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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
Halite -7.60 -6.03 1.57 NaCl
O2(g) -39.19 -42.08 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
KNOBS
diagonal_scale true # -tolerance 1e-20 # because of low concentrations
SOLUTION 3 tracer solution
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
Hto 1.14e-6
water 0.2
SELECTED_OUTPUT
file radial
reset false
USER_PUNCH
1 nl$ = EOL$ # newline
2 x$ = CHR$(35) # cross '#'
3 sc$ = CHR$(59) # semicolon ';'
4 pi = 2 * ARCTAN(1e10) # 3.14159...
10 height = 0.052 # length of the clay cylinder / m
20 r_int = 6.58e-3 # inner radius of clay cylinder / m
30 r_ext = 25.4e-3 # outer radius
40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m
50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m
60 por_filter1 = 0.418 # porosity
70 por_filter2 = 0.367
80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10)
90 G_filter2 = 3.67
100 V_end = 0.2 # volume of the tracer-out solution / L
110 thickn_clay = r_ext - r_int # clay thickness / m
120 por_clay = 0.159
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater)
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000
210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4)
230 DATA '1', '1', '1', '1'
240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4)
260 DATA '1', '1', '1', '1'
270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4)
280 DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto'
290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s)
360 nfilt1 = 1 # number of cells in filter 1
370 nfilt2 = 1 # number of cells in filter 2
380 nclay = 11 # number of clay cells
390 f_free = 0.117 # fraction of free pore water (0.01 - 1)
400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer
410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters
420 G_clay = por_clay^tort_n # geometrical factor
430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion
440 G_IL = 700 # geometrical factor for clay interlayers
450 punch_time = 60 * 60 * 6 # punch time / seconds
460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization
470 IF nfilt1 = 0 THEN thickn_filter1 = 0
480 IF nfilt2 = 0 THEN thickn_filter2 = 0
490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23'
530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505'
540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476'
550 tracer_phases$ = nl$ + 'PHASES '
560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15'
570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14'
580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14'
590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13'
600 DIM tracer_equi$(4)
610 FOR i = 1 TO 4
620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0'
630 NEXT i
650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true'
660 IF nfilt1 = 0 THEN GOTO 800
670 punch nl$ + x$ + ' filter cells at tracer-in side...'
680 r1 = r_int - thickn_filter1
690 xf1 = thickn_filter1 / nfilt1
700 FOR i = 1 TO nfilt1
710 num$ = TRIM(STR$(i + 3)) + sc$
720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1))
730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
740 punch sol$ + nl$
750 r1 = r1 + xf1
760 NEXT i
800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...'
810 r1 = r_int
820 x = thickn_clay / nclay
830 FOR i = 1 TO nclay
840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$
850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1))
860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free)
870 punch sol$
880 IF f_free = 1 and tracer = 1 THEN GOTO 960
890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$
900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por))
940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
960 r1 = r1 + x
970 NEXT i
1000 IF nfilt2 = 0 THEN GOTO 1200
1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...'
1020 r1 = r_ext
1030 xf2 = thickn_filter2 / nfilt2
1040 FOR i = 1 TO nfilt2
1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$
1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1))
1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
1080 punch sol$ + nl$
1090 r1 = r1 + xf2
1100 NEXT i
1200 punch nl$ + x$ + ' outside solution...'
1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$
1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end)
1230 punch sol$
1240 punch nl$ + 'END'
1300 punch nl$ + tracer_phases$
1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer)
1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1)
1320 punch nl$ + 'END'
1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1
1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2
1420 g = por_clay / G_clay
1500 IF nfilt1 = 0 THEN GOTO 1530
1510 r1 = r_int - thickn_filter1
1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2
1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2
1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2
1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2)
1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1
1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2)
1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1
1590 dt_max = 0.5 * ff / Dw
1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max
1620 punch_fr = 1
1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt)
1640 dt = punch_time / punch_fr
1650 shifts = ceil(exp_time(tracer) / dt)
1700 punch nl$ + nl$ + x$ + ' mixing factors...'
1710 r1 = r_int
1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1
1730 A = height * 2 * pi
1740 FOR i = 0 TO nfilt1 + nclay + nfilt2
1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1
1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810
1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3
1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3
1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x
1800 GOTO 1880
1810 IF i > nfilt1 + nclay THEN GOTO 1860
1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3
1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3
1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2
1850 GOTO 1880
1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3
1870 r1 = r1 + xf2
1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf)
1890 NEXT i
1900 punch nl$ + 'END'
2000 punch nl$ + 'TRANSPORT'
2010 stag = 2 + nfilt1 + nclay + nfilt2
2020 punch nl$ + ' -warnings true'
2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag))
2050 punch nl$ + ' -time ' + STR$(dt)
2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n))
2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL))
2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
2180 FOR i = 0 to 1
2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$
2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"'
2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv'
2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24)))
2230 punch nl$ + ' -axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles"'
2240 punch nl$ + ' -plot_concentration_vs time'
2250 punch nl$ + ' 10 days = total_time / (3600 * 24)'
2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")'
2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)'
2280 punch nl$ + ' 40 dt = get(1)'
2290 A = 2 * pi * r_ext * height
2300 i$ = TRIM(STR$(2 + i))
2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) + ', color = Green, symbol = None'
2320 punch nl$ + ' 60 put(a, ' + i$ + ')'
2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + '"), y_axis = 2, color = Red, symbol = None'
2340 IF tracer < 3 THEN GOTO 2360
2350 NEXT i
2360 punch nl$ + 'END'
2400 IF profile$ = 'true' THEN GOSUB 3000
2410 IF tracer < 3 THEN END # finished for Hto and Cl
2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach'
2440 tracer = tracer + 1
2450 punch nl$ + 'TRANSPORT'
2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt)
2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
2500 punch nl$ + 'END'
2510 IF profile$ = 'true' THEN GOSUB 3000
2520 END # finished...
3000 punch nl$ + 'TRANSPORT'
3010 punch nl$ + ' -shifts 0'
3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag))
3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach'
3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$
3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"'
3060 REM punch nl$ + ' -plot_tsv_file + tracer$(tracer) + '_prof.tsv'
3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3))
3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer)
3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer)
3100 punch nl$ + ' -axis_titles ' + '"Distance, in millimeters" "Free pore-water molality" "Total molality"'
3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot'
3120 punch nl$ + ' -plot_concentration_vs x'
3130 punch nl$ + ' -initial_solutions true'
3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)'
3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60'
3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1))
3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1))
3180 punch nl$ + ' 50 GOTO 200'
3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x))
3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90'
3210 punch nl$ + ' 80 GOTO 200'
3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2))
3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2))
3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2))
3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")'
3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus'
3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)'
3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400'
3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))'
3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid'
3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2'
3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400'
3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None'
3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None'
3360 punch nl$ + ' 300 put(0, 15)'
3370 punch nl$ + ' 400 put(xval, 14)'
3380 punch nl$ + 'END'
3390 RETURN
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 3. tracer solution
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 4.760e-004 9.520e-005
Ca 2.580e-002 5.160e-003
Cl 3.000e-001 6.000e-002
Hto 1.140e-009 2.280e-010
K 1.610e-003 3.220e-004
Mg 1.690e-002 3.380e-003
Na 2.400e-001 4.800e-002
S(6) 1.410e-002 2.820e-003
Sr 5.050e-004 1.010e-004
----------------------------Description of solution----------------------------
pH = 7.600
pe = 13.120 Equilibrium with O2(g)
Specific Conductance (uS/cm, 23 oC) = 29877
Density (g/cm3) = 1.01169
Volume (L) = 0.20165
Activity of water = 0.990
Ionic strength = 3.657e-001
Mass of water (kg) = 2.000e-001
Total carbon (mol/kg) = 4.793e-004
Total CO2 (mol/kg) = 4.793e-004
Temperature (deg C) = 23.00
Electrical balance (eq) = -1.312e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10
Iterations = 6
Total H = 2.220258e+001
Total O = 1.111286e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.192e-007 3.419e-007 -6.285 -6.466 -0.181 -3.26
H+ 3.238e-008 2.512e-008 -7.490 -7.600 -0.110 0.00
H2O 5.551e+001 9.899e-001 1.744 -0.004 0.000 18.06
C(4) 4.793e-004
HCO3- 3.229e-004 2.295e-004 -3.491 -3.639 -0.148 26.37
NaHCO3 9.167e-005 9.972e-005 -4.038 -4.001 0.037 19.41
CaHCO3+ 2.585e-005 1.871e-005 -4.588 -4.728 -0.140 9.84
MgHCO3+ 1.824e-005 1.230e-005 -4.739 -4.910 -0.171 5.70
CO2 1.235e-005 1.343e-005 -4.908 -4.872 0.037 30.80
CaCO3 4.029e-006 4.383e-006 -5.395 -5.358 0.037 -14.61
MgCO3 1.615e-006 1.757e-006 -5.792 -5.755 0.037 -17.09
CO3-2 1.612e-006 4.110e-007 -5.793 -6.386 -0.593 -1.89
SrHCO3+ 5.910e-007 4.200e-007 -6.228 -6.377 -0.148 (0)
NaCO3- 4.415e-007 3.137e-007 -6.355 -6.503 -0.148 0.60
SrCO3 2.913e-008 3.169e-008 -7.536 -7.499 0.037 -14.14
Ca 2.580e-002
Ca+2 2.378e-002 6.598e-003 -1.624 -2.181 -0.557 -17.02
CaSO4 1.991e-003 2.166e-003 -2.701 -2.664 0.037 7.42
CaHCO3+ 2.585e-005 1.871e-005 -4.588 -4.728 -0.140 9.84
CaCO3 4.029e-006 4.383e-006 -5.395 -5.358 0.037 -14.61
CaOH+ 5.899e-008 4.315e-008 -7.229 -7.365 -0.136 (0)
CaHSO4+ 4.754e-010 3.477e-010 -9.323 -9.459 -0.136 (0)
Cl 3.000e-001
Cl- 3.000e-001 2.017e-001 -0.523 -0.695 -0.172 18.53
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.617 -44.580 0.037 28.61
Hto 1.140e-009
Hto 1.140e-009 1.140e-009 -8.943 -8.943 0.000 (0)
K 1.610e-003
K+ 1.591e-003 1.061e-003 -2.798 -2.974 -0.176 9.40
KSO4- 1.899e-005 1.349e-005 -4.722 -4.870 -0.148 (0)
Mg 1.690e-002
Mg+2 1.511e-002 4.618e-003 -1.821 -2.336 -0.515 -20.64
MgSO4 1.771e-003 1.927e-003 -2.752 -2.715 0.037 5.76
MgHCO3+ 1.824e-005 1.230e-005 -4.739 -4.910 -0.171 5.70
MgCO3 1.615e-006 1.757e-006 -5.792 -5.755 0.037 -17.09
MgOH+ 7.505e-007 5.510e-007 -6.125 -6.259 -0.134 (0)
Na 2.400e-001
Na+ 2.377e-001 1.722e-001 -0.624 -0.764 -0.140 -0.90
NaSO4- 2.248e-003 1.597e-003 -2.648 -2.797 -0.148 21.10
NaHCO3 9.167e-005 9.972e-005 -4.038 -4.001 0.037 19.41
NaCO3- 4.415e-007 3.137e-007 -6.355 -6.503 -0.148 0.60
NaOH 5.413e-018 5.889e-018 -17.267 -17.230 0.037 (0)
O(0) 2.437e-004
O2 1.218e-004 1.325e-004 -3.914 -3.878 0.037 30.24
S(6) 1.410e-002
SO4-2 8.029e-003 1.874e-003 -2.095 -2.727 -0.632 15.89
NaSO4- 2.248e-003 1.597e-003 -2.648 -2.797 -0.148 21.10
CaSO4 1.991e-003 2.166e-003 -2.701 -2.664 0.037 7.42
MgSO4 1.771e-003 1.927e-003 -2.752 -2.715 0.037 5.76
SrSO4 4.204e-005 4.573e-005 -4.376 -4.340 0.037 24.16
KSO4- 1.899e-005 1.349e-005 -4.722 -4.870 -0.148 (0)
HSO4- 5.993e-009 4.384e-009 -8.222 -8.358 -0.136 40.64
CaHSO4+ 4.754e-010 3.477e-010 -9.323 -9.459 -0.136 (0)
Sr 5.050e-004
Sr+2 4.623e-004 1.281e-004 -3.335 -3.892 -0.557 -16.73
SrSO4 4.204e-005 4.573e-005 -4.376 -4.340 0.037 24.16
SrHCO3+ 5.910e-007 4.200e-007 -6.228 -6.377 -0.148 (0)
SrCO3 2.913e-008 3.169e-008 -7.536 -7.499 0.037 -14.14
SrOH+ 3.694e-010 2.590e-010 -9.432 -9.587 -0.154 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(296 K, 1 atm)
Anhydrite -0.65 -4.91 -4.26 CaSO4
Aragonite -0.24 -8.57 -8.32 CaCO3
Calcite -0.10 -8.57 -8.47 CaCO3
Celestite 0.03 -6.62 -6.65 SrSO4
CO2(g) -3.43 -4.87 -1.44 CO2
Dolomite -0.25 -17.29 -17.04 CaMg(CO3)2
Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O
H2(g) -41.48 -44.58 -3.10 H2
H2O(g) -1.56 -0.00 1.55 H2O
Halite -3.03 -1.46 1.57 NaCl
O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000.
Strontianite -1.01 -10.28 -9.27 SrCO3
Sylvite -4.55 -3.67 0.88 KCl
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
selected_output false
status false
PRINT
reset false
user_print true
SOLUTION 4
water 1.3963e-003
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SOLUTION 5
water 7.7322e-005
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 5
equilibrate 5
Su_ 5.0965e-004 5.2840e+005 6.6087e-004
Su_ii 7.4371e-006
Su_fes 6.9841e-007
donnan 1.6711e-009
EXCHANGE 5
equilibrate 5
X 6.2290e-004
SOLUTION 6
water 9.5113e-005
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 6
equilibrate 6
Su_ 6.2692e-004 5.2840e+005 8.1293e-004
Su_ii 9.1484e-006
Su_fes 8.5911e-007
donnan 1.6711e-009
EXCHANGE 6
equilibrate 6
X 7.6624e-004
SOLUTION 7
water 1.1291e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 7
equilibrate 7
Su_ 7.4419e-004 5.2840e+005 9.6500e-004
Su_ii 1.0860e-005
Su_fes 1.0198e-006
donnan 1.6711e-009
EXCHANGE 7
equilibrate 7
X 9.0957e-004
SOLUTION 8
water 1.3070e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 8
equilibrate 8
Su_ 8.6146e-004 5.2840e+005 1.1171e-003
Su_ii 1.2571e-005
Su_fes 1.1805e-006
donnan 1.6711e-009
EXCHANGE 8
equilibrate 8
X 1.0529e-003
SOLUTION 9
water 1.4849e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 9
equilibrate 9
Su_ 9.7873e-004 5.2840e+005 1.2691e-003
Su_ii 1.4282e-005
Su_fes 1.3412e-006
donnan 1.6711e-009
EXCHANGE 9
equilibrate 9
X 1.1962e-003
SOLUTION 10
water 1.6628e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 10
equilibrate 10
Su_ 1.0960e-003 5.2840e+005 1.4212e-003
Su_ii 1.5994e-005
Su_fes 1.5019e-006
donnan 1.6711e-009
EXCHANGE 10
equilibrate 10
X 1.3396e-003
SOLUTION 11
water 1.8407e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 11
equilibrate 11
Su_ 1.2133e-003 5.2840e+005 1.5733e-003
Su_ii 1.7705e-005
Su_fes 1.6626e-006
donnan 1.6711e-009
EXCHANGE 11
equilibrate 11
X 1.4829e-003
SOLUTION 12
water 2.0186e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 12
equilibrate 12
Su_ 1.3305e-003 5.2840e+005 1.7253e-003
Su_ii 1.9416e-005
Su_fes 1.8233e-006
donnan 1.6711e-009
EXCHANGE 12
equilibrate 12
X 1.6262e-003
SOLUTION 13
water 2.1966e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 13
equilibrate 13
Su_ 1.4478e-003 5.2840e+005 1.8774e-003
Su_ii 2.1127e-005
Su_fes 1.9840e-006
donnan 1.6711e-009
EXCHANGE 13
equilibrate 13
X 1.7696e-003
SOLUTION 14
water 2.3745e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 14
equilibrate 14
Su_ 1.5651e-003 5.2840e+005 2.0295e-003
Su_ii 2.2839e-005
Su_fes 2.1448e-006
donnan 1.6711e-009
EXCHANGE 14
equilibrate 14
X 1.9129e-003
SOLUTION 15
water 2.5524e-004
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 15
equilibrate 15
Su_ 1.6824e-003 5.2840e+005 2.1815e-003
Su_ii 2.4550e-005
Su_fes 2.3055e-006
donnan 1.6711e-009
EXCHANGE 15
equilibrate 15
X 2.0562e-003
SOLUTION 16
water 5.0266e-003
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SOLUTION 17
water 2.0000e-001
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
END
PHASES
A_Hto
Hto = Hto
log_k -15
A_Na_tr
Na_trCl = Na_tr+ + Cl-
log_k -14
A_Cl_tr
NaCl_tr = Na+ + Cl_tr-
log_k -14
A_Cs
CsCl = Cs+ + Cl-
log_k -13
EQUILIBRIUM_PHASES 17
A_Hto 0 0
END
MIX 3
4 6.6932e-004
MIX 4
5 1.9640e-004
MIX 5
6 1.5725e-004
MIX 6
7 1.8971e-004
MIX 7
8 2.2216e-004
MIX 8
9 2.5461e-004
MIX 9
10 2.8706e-004
MIX 10
11 3.1951e-004
MIX 11
12 3.5196e-004
MIX 12
13 3.8441e-004
MIX 13
14 4.1686e-004
MIX 14
15 4.4931e-004
MIX 15
16 7.7653e-004
MIX 16
17 4.2533e-003
END
TRANSPORT
warnings true
shifts 1120
flow_direction diff
cells 1
bcond 1 2
stagnant 15
timest 1.5429e+003
multi_d true 2.5000e-009 1.5900e-001 0.0 9.9000e-001
interlayer_d false 0.001 0.0 700
punch_frequency 14
punch_cells 17
USER_GRAPH 1 Example 21
WARNING: No cell-lengths were read; length = 1 m assumed.
WARNING: No dispersivities were read; disp = 0 assumed.
-chart_title " Hto Diffusion to Outer Cell"
-plot_tsv_file ex21_Hto_rad.tsv
-axis_scale x_axis 0 20
-axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles"
-plot_concentration_vs time
10 days = total_time / (3600 * 24)
20 a = equi("A_Hto")
30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)
40 dt = get(1)
50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-003, color = Green, symbol = None
60 put(a, 2)
70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None
END
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-016 ...
TRANSPORT
shifts 0
punch_frequency 2
punch_cells 3-17
USER_GRAPH 1
-detach
USER_GRAPH 5 Example 21
-chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"
-axis_scale x_axis 0 2.2220e+001
-axis_scale y_axis 0 1.2e-9
-axis_scale sy_axis 0 1.2e-9
-axis_titles "Distance, in millimeters" "Free pore-water molality" "Total molality"
-headings Hto_free Hto_tot
-plot_concentration_vs x
-initial_solutions true
10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)
20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60
30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003
40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003
50 GOTO 200
60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003
70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90
80 GOTO 200
90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003
100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003
110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003
200 y1 = TOT("Hto")
210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus
220 IF cell_no = 3 THEN put(y1, 15)
230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400
240 y2 = SYS("Hto") / (tot("water") + edl("water"))
250 REM y2 = y2 / 1.4281e+001
260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2
270 IF (cell_no > 6) THEN GOTO 400
280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None
290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None
300 put(0, 15)
400 put(xval, 14)
END
END
--------------------------------
End of Run after 22.075 Seconds.
--------------------------------

10359
phreeqc3-examples/examples_pc/ex22.out
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File diff suppressed because it is too large Load Diff

29
phreeqc3-examples/examples_pc/ex2b.out
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@ -1,29 +0,0 @@
Input file: ..\examples\ex2b
Output file: ex2b.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 Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm
Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
PRINT
reset false
-------------------------------
End of Run after 0.673 Seconds.
-------------------------------

812
phreeqc3-examples/examples_pc/ex3.out
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@ -1,812 +0,0 @@
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-007
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.217e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 0
Total H = 1.110124e+002
Total O = 5.550622e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00
H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07
H(0) 1.416e-025
H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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+001 9.998e+000 -1.993e-003
Calcite 0.00 -8.48 -8.48 1.000e+001 9.998e+000 -1.657e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.650e-003 3.650e-003
Ca 1.657e-003 1.657e-003
----------------------------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-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 3.313e-003
Total CO2 (mol/kg) = 3.650e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110124e+002
Total O = 5.551517e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.137e-007 1.981e-007 -6.670 -6.703 -0.033 -4.07
H+ 5.467e-008 5.109e-008 -7.262 -7.292 -0.029 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 1.422e-025
CH4 1.422e-025 1.423e-025 -24.847 -24.847 0.000 32.22
C(4) 3.650e-003
HCO3- 3.245e-003 3.017e-003 -2.489 -2.520 -0.032 24.64
CO2 3.462e-004 3.466e-004 -3.461 -3.460 0.000 30.26
CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70
CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60
CO3-2 3.707e-006 2.770e-006 -5.431 -5.558 -0.127 -4.22
Ca 1.657e-003
Ca+2 1.602e-003 1.196e-003 -2.795 -2.922 -0.127 -18.02
CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70
CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60
CaOH+ 4.187e-009 3.885e-009 -8.378 -8.411 -0.032 (0)
H(0) 5.085e-015
H2 2.543e-015 2.546e-015 -14.595 -14.594 0.000 28.61
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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) = 53257
Density (g/cm3) = 1.02327
Volume (L) = 1.01472
Activity of water = 0.981
Ionic strength = 6.745e-001
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 2.257e-003
Total CO2 (mol/kg) = 2.257e-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 = 1.110148e+002
Total O = 5.563032e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07
C(4) 2.257e-003
HCO3- 1.238e-003 8.360e-004 -2.907 -3.078 -0.170 27.87
NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41
MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09
CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.33
CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78
CO2 9.888e-006 1.155e-005 -5.005 -4.937 0.067 30.26
Ca 1.066e-002
Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.69
CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0)
CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
Cl 5.657e-001
Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79
H(0) 5.515e-037
H2 2.758e-037 3.221e-037 -36.559 -36.492 0.067 28.61
K 1.058e-002
K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66
KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
Mg 5.507e-002
Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41
MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09
MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0)
Na 4.854e-001
Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58
NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41
NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78
NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0)
O(0) 6.615e-020
O2 3.308e-020 3.863e-020 -19.480 -19.413 0.067 30.40
S(6) 2.926e-002
SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99
MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96
CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
Si 7.382e-005
H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-010 2.278e-011 -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-001 Solution 1 Solution after simulation 1.
3.000e-001 Solution 2 Seawater
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.232e-003 3.232e-003
Ca 4.358e-003 4.358e-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 = 7.263 Charge balance
pe = 10.530 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-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 3.041e-003
Total CO2 (mol/kg) = 3.232e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 15
Total H = 1.110132e+002
Total O = 5.554972e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.622e-007 1.845e-007 -6.581 -6.734 -0.153 -3.48
H+ 6.852e-008 5.454e-008 -7.164 -7.263 -0.099 0.00
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -121.637 -121.616 0.021 32.22
C(4) 3.232e-003
HCO3- 2.374e-003 1.765e-003 -2.625 -2.753 -0.129 25.77
NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41
CO2 2.075e-004 2.177e-004 -3.683 -3.662 0.021 30.26
MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72
CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88
MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09
CO3-2 4.964e-006 1.518e-006 -5.304 -5.819 -0.515 -2.44
CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60
NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26
Ca 4.358e-003
Ca+2 3.978e-003 1.264e-003 -2.400 -2.898 -0.498 -17.20
CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50
CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88
CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60
CaOH+ 5.133e-009 3.823e-009 -8.290 -8.418 -0.128 (0)
CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0)
Cl 1.697e-001
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
H(0) 3.491e-039
H2 1.745e-039 1.831e-039 -38.758 -38.737 0.021 28.61
K 3.173e-003
K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35
KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0)
Mg 1.652e-002
Mg+2 1.461e-002 4.966e-003 -1.835 -2.304 -0.469 -20.91
MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84
MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72
MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09
MgOH+ 4.311e-007 3.286e-007 -6.365 -6.483 -0.118 (0)
Na 1.456e-001
Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22
NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41
NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26
NaOH 1.889e-018 1.982e-018 -17.724 -17.703 0.021 (0)
O(0) 2.342e-015
O2 1.171e-015 1.229e-015 -14.931 -14.911 0.021 30.40
S(-2) 0.000e+000
HS- 0.000e+000 0.000e+000 -118.600 -118.752 -0.153 21.00
H2S 0.000e+000 0.000e+000 -119.095 -119.074 0.021 37.16
S-2 0.000e+000 0.000e+000 -123.875 -124.407 -0.532 (0)
S(6) 8.777e-003
SO4-2 5.501e-003 1.584e-003 -2.260 -2.800 -0.541 15.62
MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84
NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22
CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50
KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0)
HSO4- 1.128e-008 8.399e-009 -7.948 -8.076 -0.128 40.66
CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0)
Si 2.215e-005
H4SiO4 2.206e-005 2.314e-005 -4.656 -4.636 0.021 52.08
H3SiO4- 8.749e-008 6.257e-008 -7.058 -7.204 -0.146 28.37
H2SiO4-2 2.553e-013 7.804e-014 -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) -118.77 -121.62 -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) -35.64 -38.74 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -118.02 -126.02 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -12.02 -14.91 -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 -88.37 -83.49 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+001 9.984e+000 -1.561e-002
Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.853e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.139e-003 3.139e-003
Ca 1.212e-002 1.212e-002
Cl 1.697e-001 1.697e-001
K 3.173e-003 3.173e-003
Mg 8.667e-003 8.667e-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 = 7.083 Charge balance
pe = 10.793 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-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 2.855e-003
Total CO2 (mol/kg) = 3.139e-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 = 1.110132e+002
Total O = 5.554944e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.733e-007 1.219e-007 -6.761 -6.914 -0.153 -3.48
H+ 1.037e-007 8.253e-008 -6.984 -7.083 -0.099 0.00
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -122.148 -122.127 0.021 32.22
C(4) 3.139e-003
HCO3- 2.235e-003 1.662e-003 -2.651 -2.779 -0.129 25.77
NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41
CO2 2.956e-004 3.102e-004 -3.529 -3.508 0.021 30.26
CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88
MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72
CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60
CO3-2 3.091e-006 9.443e-007 -5.510 -6.025 -0.515 -2.44
MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09
NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26
Ca 1.212e-002
Ca+2 1.105e-002 3.508e-003 -1.957 -2.455 -0.498 -17.20
CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50
CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88
CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60
CaOH+ 9.416e-009 7.012e-009 -8.026 -8.154 -0.128 (0)
CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0)
Cl 1.697e-001
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
H(0) 2.380e-039
H2 1.190e-039 1.248e-039 -38.925 -38.904 0.021 28.61
K 3.173e-003
K+ 3.139e-003 2.224e-003 -2.503 -2.653 -0.150 9.35
KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0)
Mg 8.667e-003
Mg+2 7.650e-003 2.598e-003 -2.116 -2.585 -0.469 -20.91
MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84
MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72
MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09
MgOH+ 1.491e-007 1.136e-007 -6.827 -6.944 -0.118 (0)
Na 1.456e-001
Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22
NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41
NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26
NaOH 1.248e-018 1.309e-018 -17.904 -17.883 0.021 (0)
O(0) 5.038e-015
O2 2.519e-015 2.643e-015 -14.599 -14.578 0.021 30.40
S(-2) 0.000e+000
HS- 0.000e+000 0.000e+000 -119.073 -119.226 -0.153 21.00
H2S 0.000e+000 0.000e+000 -119.389 -119.368 0.021 37.16
S-2 0.000e+000 0.000e+000 -124.528 -125.061 -0.533 (0)
S(6) 8.777e-003
SO4-2 5.654e-003 1.627e-003 -2.248 -2.789 -0.541 15.62
NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22
CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50
MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84
KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0)
HSO4- 1.753e-008 1.305e-008 -7.756 -7.884 -0.128 40.66
CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0)
Si 2.215e-005
H4SiO4 2.209e-005 2.318e-005 -4.656 -4.635 0.021 52.08
H3SiO4- 5.791e-008 4.141e-008 -7.237 -7.383 -0.146 28.38
H2SiO4-2 1.117e-013 3.413e-014 -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) -119.28 -122.13 -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) -35.80 -38.90 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -118.32 -126.31 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.69 -14.58 -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 -88.50 -83.61 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
------------------------------------
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
-----
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 -8.465e-005
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.317e-003 3.317e-003
Ca 4.443e-003 4.442e-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 = 7.472 Charge balance
pe = 10.405 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-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 3.210e-003
Total CO2 (mol/kg) = 3.317e-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 = 1.110132e+002
Total O = 5.554997e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 4.242e-007 2.984e-007 -6.372 -6.525 -0.153 -3.48
H+ 4.237e-008 3.372e-008 -7.373 -7.472 -0.099 0.00
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -122.496 -122.475 0.021 32.22
C(4) 3.317e-003
HCO3- 2.489e-003 1.851e-003 -2.604 -2.733 -0.129 25.77
NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41
MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72
CO2 1.345e-004 1.411e-004 -3.871 -3.850 0.021 30.26
CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88
MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09
CO3-2 8.421e-006 2.574e-006 -5.075 -5.589 -0.515 -2.44
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60
NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26
Ca 4.443e-003
Ca+2 4.052e-003 1.287e-003 -2.392 -2.890 -0.498 -17.20
CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50
CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60
CaOH+ 8.456e-009 6.297e-009 -8.073 -8.201 -0.128 (0)
CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0)
Cl 1.697e-001
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
H(0) 2.373e-039
H2 1.186e-039 1.245e-039 -38.926 -38.905 0.021 28.61
K 3.173e-003
K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35
KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0)
Mg 1.652e-002
Mg+2 1.460e-002 4.961e-003 -1.836 -2.304 -0.469 -20.91
MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84
MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72
MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09
MgOH+ 6.968e-007 5.311e-007 -6.157 -6.275 -0.118 (0)
Na 1.456e-001
Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22
NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41
NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26
NaOH 3.054e-018 3.204e-018 -17.515 -17.494 0.021 (0)
O(0) 5.068e-015
O2 2.534e-015 2.659e-015 -14.596 -14.575 0.021 30.40
S(-2) 0.000e+000
HS- 0.000e+000 0.000e+000 -119.479 -119.632 -0.153 21.00
H2S 0.000e+000 0.000e+000 -120.183 -120.163 0.021 37.16
S-2 0.000e+000 0.000e+000 -124.546 -125.078 -0.532 (0)
S(6) 8.777e-003
SO4-2 5.498e-003 1.583e-003 -2.260 -2.801 -0.541 15.62
MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84
NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22
CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50
KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0)
HSO4- 6.968e-009 5.189e-009 -8.157 -8.285 -0.128 40.66
CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0)
Si 2.215e-005
H4SiO4 2.201e-005 2.309e-005 -4.657 -4.637 0.021 52.08
H3SiO4- 1.412e-007 1.010e-007 -6.850 -6.996 -0.146 28.37
H2SiO4-2 6.664e-013 2.037e-013 -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) -119.63 -122.47 -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) -35.80 -38.90 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.11 -127.10 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.68 -14.58 -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 -89.29 -84.41 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 6.
------------------------------------
-------------------------------
End of Run after 0.574 Seconds.
-------------------------------

489
phreeqc3-examples/examples_pc/ex4.out
View File

@ -1,489 +0,0 @@
Input file: ..\examples\ex4
Output file: ex4.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 4a.--Rainwater evaporation
SOLUTION 1 Precipitation from Central Oklahoma
units mg/L
pH 4.5 # estimated
temp 25.0
Ca .384
Mg .043
Na .141
K .036
Cl .236
C(4) .1 CO2(g) -3.5
S(6) 1.3
N(-3) .208
N(5) .237
REACTION 1
H2O -1.0
52.73 moles
SAVE solution 2
END
-----
TITLE
-----
Example 4a.--Rainwater evaporation
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Precipitation from Central Oklahoma
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 1.112e-005 1.112e-005 Equilibrium with CO2(g)
Ca 9.581e-006 9.581e-006
Cl 6.657e-006 6.657e-006
K 9.207e-007 9.207e-007
Mg 1.769e-006 1.769e-006
N(-3) 1.485e-005 1.485e-005
N(5) 1.692e-005 1.692e-005
Na 6.133e-006 6.133e-006
S(6) 1.353e-005 1.353e-005
----------------------------Description of solution----------------------------
pH = 4.500
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 17
Density (g/cm3) = 0.99705
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 8.839e-005
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = -3.185e-005
Total CO2 (mol/kg) = 1.112e-005
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.581e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29
Iterations = 3
Total H = 1.110125e+002
Total O = 5.550634e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 9.2667 0.5482
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.196e-005 3.162e-005 -4.495 -4.500 -0.005 0.00
OH- 3.236e-010 3.201e-010 -9.490 -9.495 -0.005 -4.13
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(4) 1.112e-005
CO2 1.096e-005 1.096e-005 -4.960 -4.960 0.000 30.26
HCO3- 1.558e-007 1.541e-007 -6.807 -6.812 -0.005 24.57
CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65
MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46
NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41
CO3-2 2.388e-013 2.286e-013 -12.622 -12.641 -0.019 -4.46
CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60
MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09
NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68
Ca 9.581e-006
Ca+2 9.560e-006 9.153e-006 -5.020 -5.038 -0.019 -18.22
CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50
CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65
CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0)
CaOH+ 4.856e-014 4.804e-014 -13.314 -13.318 -0.005 (0)
CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60
Cl 6.657e-006
Cl- 6.657e-006 6.584e-006 -5.177 -5.181 -0.005 18.05
H(0) 1.416e-020
H2 7.079e-021 7.079e-021 -20.150 -20.150 0.000 28.61
K 9.207e-007
K+ 9.206e-007 9.106e-007 -6.036 -6.041 -0.005 8.99
KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0)
Mg 1.769e-006
Mg+2 1.764e-006 1.689e-006 -5.754 -5.772 -0.019 -21.90
MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84
MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46
MgOH+ 1.960e-013 1.939e-013 -12.708 -12.712 -0.005 (0)
MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09
N(-3) 1.485e-005
NH4+ 1.485e-005 1.469e-005 -4.828 -4.833 -0.005 17.94
NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0)
NH3 2.646e-010 2.646e-010 -9.577 -9.577 0.000 24.46
N(5) 1.692e-005
NO3- 1.692e-005 1.674e-005 -4.772 -4.776 -0.005 29.51
Na 6.133e-006
Na+ 6.133e-006 6.066e-006 -5.212 -5.217 -0.005 -1.41
NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39
NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41
NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68
NaOH 1.942e-025 1.942e-025 -24.712 -24.712 0.000 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -52.080 -52.080 0.000 30.40
S(6) 1.353e-005
SO4-2 1.346e-005 1.289e-005 -4.871 -4.890 -0.019 13.93
HSO4- 4.007e-008 3.963e-008 -7.397 -7.402 -0.005 40.26
CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50
MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84
NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0)
NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39
KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0)
CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -5.65 -9.93 -4.28 CaSO4
Aragonite -9.34 -17.68 -8.34 CaCO3
Calcite -9.20 -17.68 -8.48 CaCO3
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite -19.00 -36.09 -17.09 CaMg(CO3)2
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
H2(g) -17.05 -20.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -11.97 -10.40 1.57 NaCl
NH3(g) -11.37 -9.58 1.80 NH3
O2(g) -49.19 -52.08 -2.89 O2
Sylvite -12.12 -11.22 0.90 KCl
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Precipitation from Central Oklahoma
Using reaction 1.
Reaction 1.
5.273e+001 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.222e-004 1.112e-005
Ca 1.916e-004 9.581e-006
Cl 1.331e-004 6.657e-006
K 1.841e-005 9.207e-007
Mg 3.536e-005 1.769e-006
N 6.352e-004 3.177e-005
Na 1.226e-004 6.133e-006
S 2.706e-004 1.353e-005
----------------------------Description of solution----------------------------
pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 342
Density (g/cm3) = 0.99709
Volume (L) = 0.05017
Activity of water = 1.000
Ionic strength = 1.531e-003
Mass of water (kg) = 5.002e-002
Total alkalinity (eq/kg) = -7.555e-004
Total CO2 (mol/kg) = 2.222e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.581e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Iterations = 30
Total H = 5.552525e+000
Total O = 2.776344e+000
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00
OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22
C(4) 2.222e-004
CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26
HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60
CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68
MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48
NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41
CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34
CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60
MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09
NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65
Ca 1.916e-004
Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12
CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50
CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0)
CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68
CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0)
CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60
Cl 1.331e-004
Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61
K 1.841e-005
K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02
KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0)
Mg 3.536e-005
Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80
MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84
MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48
MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0)
MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0)
NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46
N(0) 4.751e-004
N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29
N(3) 2.623e-015
NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97
N(5) 1.601e-004
NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54
Na 1.226e-004
Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38
NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45
NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41
NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65
NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0)
O(0) 8.551e-008
O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16
HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61
S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0)
S(6) 2.706e-004
SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04
HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28
CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50
MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84
NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45
CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0)
KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0)
NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.21 -7.49 -4.28 CaSO4
Aragonite -9.51 -17.84 -8.34 CaCO3
Calcite -9.36 -17.84 -8.48 CaCO3
CH4(g) -133.84 -136.69 -2.84 CH4
CO2(g) -2.19 -3.65 -1.46 CO2
Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -125.76 -133.75 -7.99 H2S
Halite -9.40 -7.83 1.57 NaCl
N2(g) -0.45 -3.62 -3.18 N2
NH3(g) -56.35 -54.55 1.80 NH3
O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.33 -87.45 4.88 S
Sylvite -9.55 -8.65 0.90 KCl
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
TITLE Example 4b.--Factor of 20 more solution
MIX
2 20.
SAVE solution 3
END
-----
TITLE
-----
Example 4b.--Factor of 20 more solution
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using mix 1.
Mixture 1.
2.000e+001 Solution 2 Solution after simulation 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.222e-004 2.223e-004
Ca 1.916e-004 1.916e-004
Cl 1.331e-004 1.331e-004
K 1.841e-005 1.841e-005
Mg 3.536e-005 3.537e-005
N 6.352e-004 6.354e-004
Na 1.226e-004 1.227e-004
S 2.706e-004 2.707e-004
----------------------------Description of solution----------------------------
pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 342
Density (g/cm3) = 0.99709
Volume (L) = 1.00335
Activity of water = 1.000
Ionic strength = 1.531e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = -7.555e-004
Total CO2 (mol/kg) = 2.222e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 5.162e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Iterations = 6
Total H = 1.110505e+002
Total O = 5.552688e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00
OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22
C(4) 2.222e-004
CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26
HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60
CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68
MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48
NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41
CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34
CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60
MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09
NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65
Ca 1.916e-004
Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12
CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50
CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0)
CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68
CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0)
CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60
Cl 1.331e-004
Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61
K 1.841e-005
K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02
KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0)
Mg 3.536e-005
Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80
MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84
MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48
MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0)
MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0)
NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46
N(0) 4.751e-004
N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29
N(3) 2.623e-015
NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97
N(5) 1.601e-004
NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54
Na 1.226e-004
Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38
NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45
NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41
NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65
NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0)
O(0) 8.551e-008
O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16
HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61
S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0)
S(6) 2.706e-004
SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04
HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28
CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50
MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84
NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45
CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0)
KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0)
NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.21 -7.49 -4.28 CaSO4
Aragonite -9.51 -17.84 -8.34 CaCO3
Calcite -9.36 -17.84 -8.48 CaCO3
CH4(g) -133.84 -136.69 -2.84 CH4
CO2(g) -2.19 -3.65 -1.46 CO2
Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -125.76 -133.75 -7.99 H2S
Halite -9.40 -7.83 1.57 NaCl
N2(g) -0.45 -3.62 -3.18 N2
NH3(g) -56.35 -54.55 1.80 NH3
O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.33 -87.45 4.88 S
Sylvite -9.55 -8.65 0.90 KCl
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
-------------------------------
End of Run after 0.563 Seconds.
-------------------------------

1162
phreeqc3-examples/examples_pc/ex5.out
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phreeqc3-examples/examples_pc/ex5.sel
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sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum
1 i_soln 1 -99 -99 -99 7 4 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990
1 react 1 -99 0 1 8.274 -4.93645 0.0000e+000 1.0000e+001 -3.1345e-008 1.0000e+001 1.0441e-008 9.9995e+000 -4.9642e-004 9.9995e+000 -4.9023e-004 0.0000e+000 0.0000e+000 -6.1259
1 react 1 -99 0 2 8.16564 -4.27974 5.0000e-004 9.9997e+000 -2.6667e-004 1.0000e+001 2.6666e-004 9.9991e+000 -9.3011e-004 1.0000e+001 1.3908e-004 0.0000e+000 0.0000e+000 -2.0134
1 react 1 -99 0 3 7.97536 -3.96112 2.5000e-003 9.9987e+000 -1.3333e-003 1.0001e+001 1.3333e-003 9.9971e+000 -2.9392e-003 1.0002e+001 2.3930e-003 0.0000e+000 0.0000e+000 -1.0511
1 react 1 -99 0 4 7.87669 -3.80692 5.0001e-003 9.9973e+000 -2.6667e-003 1.0003e+001 2.6666e-003 9.9944e+000 -5.5612e-003 1.0005e+001 5.1032e-003 0.0000e+000 0.0000e+000 -0.6351
1 react 1 -99 0 5 7.72112 -3.56821 1.5001e-002 9.9920e+000 -8.0000e-003 1.0008e+001 7.9999e-003 9.9838e+000 -1.6178e-002 1.0016e+001 1.5819e-002 0.0000e+000 0.0000e+000 -0.0132
1 react 1 -99 0 6 7.71535 -3.56054 2.5012e-002 9.9867e+000 -1.3333e-002 1.0013e+001 1.3333e-002 9.9732e+000 -2.6847e-002 1.0026e+001 2.6483e-002 9.5521e-003 9.5521e-003 0.0000

3814
phreeqc3-examples/examples_pc/ex6.out
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phreeqc3-examples/examples_pc/ex6A-B.sel
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sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+003 -6.9974e+000 -1.0000e+003 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 -999.9990 -999.9990 -999.9990
2 react 1 -99 0 1 7.00369 10.3683 -7.5756e+000 -7.0037e+000 -7.0990e+000 1.0000e+001 -2.6579e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -3.8080 -10.6919 -14.6949
3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+000 -8.2088e+000 -5.1950e+000 1.7849e-006 1.7849e-006 1.0000e+001 -2.1784e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 0.0000 -1.8618 -5.8648
4 react 1 -99 0 1 9.10706 8.26458 -4.6991e+000 -9.1071e+000 -4.4650e+000 0.0000e+000 0.0000e+000 9.7604e-006 9.7604e-006 1.0000e+001 -2.0101e-005 0.0000e+000 0.0000e+000 -0.7300 -0.0000 -0.0000 -2.5429
5 react 1 -99 0 1 9.38811 7.98355 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.9998e+000 -1.9091e-004 -2.0015 -0.7195 0.0000 0.0000
6 react 1 -99 0 1 8.35063 9.02098 -5.5202e+000 -8.3506e+000 -5.1950e+000 1.0000e+001 -3.0245e-006 1.0000e+000 1.2397e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.0000 -1.5776 -5.5806
7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+000 -9.0683e+000 -4.2503e+000 0.0000e+000 0.0000e+000 1.0000e+001 -3.2815e-005 1.0000e+000 1.0830e-005 0.0000e+000 0.0000e+000 -0.9448 -0.0000 -0.0000 -2.1135
8 react 1 -99 0 1 7.02917 -1.2503 -7.3981e+000 -7.0292e+000 -6.9215e+000 1.1996e-008 1.1996e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.4530 -9.9565 -13.9595
8 react 1 -99 0 2 7.10321 10.7195 -7.0971e+000 -7.1032e+000 -6.6206e+000 4.7312e-008 4.7312e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -2.8512 -8.6787 -12.6817
8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+000 -7.2381e+000 -6.3199e+000 1.1631e-007 1.1631e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -2.2497 -7.3406 -11.3436
8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+000 -7.4479e+000 -6.0195e+000 2.5047e-007 2.5047e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -1.6490 -5.9288 -9.9318
8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+000 -7.7109e+000 -5.7200e+000 5.1404e-007 5.1404e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.0500 -4.4663 -8.4693
8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+000 -7.8918e+000 -5.5278e+000 8.0972e-007 8.0972e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.6657 -3.5152 -7.5182
8 react 1 -99 0 7 8.17443 9.60696 -5.6997e+000 -8.1744e+000 -5.2313e+000 1.6364e-006 1.6364e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -0.0727 -2.0422 -6.0452
8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+000 -8.4804e+000 -5.0859e+000 0.0000e+000 0.0000e+000 1.7143e-006 1.7143e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.1091 -0.0000 -1.3266 -5.1114
8 react 1 -99 0 9 8.77515 8.98492 -5.0983e+000 -8.7752e+000 -4.8164e+000 0.0000e+000 0.0000e+000 3.6971e-006 3.6971e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.3786 0.0000 -0.7312 -3.9771
8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+000 -9.0313e+000 -4.5510e+000 0.0000e+000 0.0000e+000 7.7032e-006 7.7032e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.6440 0.0000 -0.1746 -2.8896
8 react 1 -99 0 11 9.07064 8.46953 -4.6626e+000 -9.0706e+000 -4.2614e+000 0.0000e+000 0.0000e+000 6.2948e-007 6.2948e-007 1.0136e-005 1.0136e-005 0.0000e+000 0.0000e+000 -0.9336 -0.0000 0.0000 -2.1358
8 react 1 -99 0 12 9.22303 8.39577 -4.3726e+000 -9.2230e+000 -3.9885e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.1273e-005 2.1273e-005 0.0000e+000 0.0000e+000 -1.3540 -0.2950 0.0000 -1.2950
8 react 1 -99 0 13 9.30283 -3.51484 -4.1800e+000 -9.3028e+000 -3.8123e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.3294e-005 3.3294e-005 0.0000e+000 0.0000e+000 -1.6210 -0.4766 0.0000 -0.7610
8 react 1 -99 0 14 9.38811 8.43827 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.0932e-006 9.0932e-006 -2.0015 -0.7195 -0.0000 0.0000

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pH+log[K] log[H4SiO4]
-6.0002e+000 -1.2524e+001
-1.8975e+000 -8.4212e+000
-8.5318e-001 -7.3798e+000
3.5642e-001 -6.3763e+000
2.1790e+000 -5.3817e+000
4.1326e+000 -4.6001e+000
5.2599e+000 -3.7183e+000
5.4872e+000 -3.5533e+000
8.0000e+000 -6.3924e+000
4.4080e+000 -5.1950e+000
4.4080e+000 -3.1935e+000
-1.0000e+000 -4.9484e-001
8.0000e+000 -4.3909e+000
4.4080e+000 -3.1935e+000
4.4080e+000 -5.1950e+000
-1.0000e+000 -5.1950e+000

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sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
1 react -99 -1.5001 -21.5037 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
2 react 1.0000e-003 -1.3566 -0.4572 -3.9823 -8.3839 1.1000e+000 1.0000e-025 3.0000e-027 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
2 react 2.0000e-003 -1.2487 -0.1562 -3.7283 -8.1845 1.1000e+000 1.0000e-025 3.0000e-027 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
2 react 3.0000e-003 -1.1633 -0.0015 -3.5874 -8.0880 1.1000e+000 7.9277e-005 2.3783e-006 4.9773e-006 7.2006e-005 1.8636e-008 0.0000e+000
2 react 4.0000e-003 -1.0977 -0.0064 -3.4060 -8.0238 1.1000e+000 6.5544e-004 1.9663e-005 4.7858e-005 5.8854e-004 2.3395e-007 0.0000e+000
2 react 8.0000e-003 -0.9166 -0.0254 -2.9821 -7.8869 1.1000e+000 3.0845e-003 9.2536e-005 3.4177e-004 2.6513e-003 2.9219e-006 0.0000e+000
2 react 1.6000e-002 -0.7240 -0.0587 -2.5485 -7.7548 1.1000e+000 8.4999e-003 2.5500e-004 1.4676e-003 6.7663e-003 2.1847e-005 0.0000e+000
2 react 3.2000e-002 -0.5545 -0.1090 -2.1058 -7.6159 1.1000e+000 2.1159e-002 6.3476e-004 5.3975e-003 1.5002e-002 1.5072e-004 0.0000e+000
2 react 6.4000e-002 -0.4375 -0.1661 -1.7634 -7.5100 1.1000e+000 5.0884e-002 1.5265e-003 1.6994e-002 3.1630e-002 7.9728e-004 0.0000e+000
2 react 1.2500e-001 -0.3752 -0.2095 -1.5908 -7.4633 1.1000e+000 1.1308e-001 3.3924e-003 4.3587e-002 6.3606e-002 2.6365e-003 0.0000e+000
2 react 2.5000e-001 -0.3434 -0.2366 -1.5108 -7.4454 1.1000e+000 2.4474e-001 7.3422e-003 1.0151e-001 1.2933e-001 6.8599e-003 0.0000e+000
2 react 5.0000e-001 -0.3281 -0.2511 -1.4748 -7.4387 1.1000e+000 5.1038e-001 1.5312e-002 2.1930e-001 2.6087e-001 1.5539e-002 0.0000e+000
2 react 1.0000e+000 -0.3206 -0.2585 -1.4580 -7.4358 1.1000e+000 1.0428e+000 3.1285e-002 4.5585e-001 5.2398e-001 3.3004e-002 0.0000e+000
3 i_gas -99 -1.5001 -21.5037 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
3 react 1.0000e-003 -1.4939 -3.2573 -4.4522 -9.6174 6.4110e-002 6.0800e-002 1.8240e-003 3.0424e-002 5.2433e-004 3.3467e-005 0.0000e+000
3 react 2.0000e-003 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-002 6.1814e-002 1.8544e-003 3.0880e-002 1.0488e-003 6.7156e-005 0.0000e+000
3 react 3.0000e-003 -1.4811 -2.7801 -3.9729 -9.2036 6.6248e-002 6.2828e-002 1.8848e-003 3.1335e-002 1.5734e-003 1.0090e-004 0.0000e+000
3 react 4.0000e-003 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-002 6.3842e-002 1.9153e-003 3.1791e-002 2.0979e-003 1.3468e-004 0.0000e+000
3 react 8.0000e-003 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-002 6.7899e-002 2.0370e-003 3.3613e-002 4.1962e-003 2.6990e-004 0.0000e+000
3 react 1.6000e-002 -1.4059 -2.0530 -3.2442 -8.5948 8.0150e-002 7.6014e-002 2.2804e-003 3.7258e-002 8.3928e-003 5.4031e-004 0.0000e+000
3 react 3.2000e-002 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-002 9.2239e-002 2.7672e-003 4.4546e-002 1.6785e-002 1.0800e-003 0.0000e+000
3 react 6.4000e-002 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-001 1.2468e-001 3.7403e-003 5.9118e-002 3.3566e-002 2.1542e-003 0.0000e+000
3 react 1.2500e-001 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-001 1.8647e-001 5.5940e-003 8.6880e-002 6.5544e-002 4.1871e-003 0.0000e+000
3 react 2.5000e-001 -0.8206 -0.8601 -2.0572 -7.7735 3.2977e-001 3.1299e-001 9.3896e-003 1.4373e-001 1.3105e-001 8.3180e-003 0.0000e+000
3 react 5.0000e-001 -0.5686 -0.5599 -1.7592 -7.6065 5.9570e-001 5.6590e-001 1.6977e-002 2.5739e-001 2.6201e-001 1.6532e-002 0.0000e+000
3 react 1.0000e+000 -0.2957 -0.2602 -1.4603 -7.4470 1.1261e+000 1.0718e+000 3.2154e-002 4.8477e-001 5.2395e-001 3.2958e-002 0.0000e+000

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sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+
5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-005 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-008 1.3174e-011 3.1450e-010
6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-006 0.0999508 0.999998 -9.66739e-005 -0.0483609 9.9094e-008 3.6062e-011 8.6083e-010
7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-006 0.0999584 0.999998 -8.21357e-005 -0.0410851 9.7570e-008 9.7072e-011 2.3165e-009
8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-006 0.0999652 0.999999 -6.88825e-005 -0.0344533 9.3666e-008 2.5380e-010 6.0522e-009
9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-006 0.0999713 0.999999 -5.70006e-005 -0.0285086 8.4496e-008 6.2324e-010 1.4836e-008
10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-007 0.0999766 0.999999 -4.64735e-005 -0.0232422 6.6729e-008 1.3432e-009 3.1864e-008
11 react 1 -99 0 1 6.5 13.3802 -99 25.000 -3.41177e-007 0.0999813 0.999999 -3.7219e-005 -0.018613 4.2359e-008 2.3391e-009 5.5230e-008
12 react 1 -99 0 1 6.75 13.0945 -99 25.000 -1.40904e-007 0.0999854 0.999999 -2.91148e-005 -0.0145595 2.1076e-008 3.2169e-009 7.5642e-008
13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-008 0.0999891 1 -2.20135e-005 -0.011008 8.7607e-009 3.7285e-009 8.7461e-008
14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-007 0.0999923 1 -1.57484e-005 -0.0078748 3.3044e-009 3.9562e-009 9.2704e-008
15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-007 0.0999953 1 -1.01328e-005 -0.00506666 1.1918e-009 4.0447e-009 9.4738e-008
16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-007 0.0999982 1 -4.96214e-006 -0.00248112 4.2167e-010 4.0771e-009 9.5483e-008
17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-006 0.100001 1 -1.7871e-008 -8.9354e-006 1.4817e-010 4.0887e-009 9.5749e-008
20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-005 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-005 1.3167e-008 2.9577e-007
21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-006 0.10005 0.999998 -9.68903e-005 -0.0484692 9.9221e-005 3.6026e-008 7.3398e-007
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-006 0.100056 0.999998 -8.25933e-005 -0.041314 9.8302e-005 9.7147e-008 1.5849e-006
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-006 0.100062 0.999999 -6.96993e-005 -0.034862 9.6949e-005 2.5852e-007 2.7639e-006
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-006 0.100066 0.999999 -5.82072e-005 -0.0291122 9.5439e-005 6.8198e-007 3.8284e-006
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-007 0.100069 0.999999 -4.8109e-005 -0.0240603 9.3655e-005 1.7788e-006 4.4775e-006
26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-007 0.100071 1 -3.95664e-005 -0.0197871 9.0590e-005 4.4736e-006 4.7812e-006
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-007 0.100068 1 -3.28748e-005 -0.0164401 8.4578e-005 1.0254e-005 4.9050e-006
28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-007 0.10006 1 -2.81879e-005 -0.0140959 7.4599e-005 2.0021e-005 4.9534e-006
29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-007 0.100049 1 -2.51184e-005 -0.0125608 6.1808e-005 3.2551e-005 4.9732e-006
30 react 2 -99 0 1 7.5 12.2373 -99 25.000 1.63108e-006 0.100037 1 -2.28778e-005 -0.0114402 4.8410e-005 4.5580e-005 4.9823e-006
31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-006 0.100026 1 -2.08025e-005 -0.0104023 3.5937e-005 5.7490e-005 4.9870e-006
32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-006 0.100017 1 -1.85413e-005 -0.00927139 2.5143e-005 6.7388e-005 4.9897e-006

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Days Fe(2) Fe(3) pH si_goethite
0.0000e+000 1.0000e+002 0.0000e+000 7.0000e+000 -9.9990e+001
1.1574e-003 9.8934e+001 1.0659e+000 6.0444e+000 6.6428e+000
5.7870e-003 9.8192e+001 1.8075e+000 5.8065e+000 6.6545e+000
4.1667e-002 9.6567e+001 3.4332e+000 5.5216e+000 6.6603e+000
1.6667e-001 9.4600e+001 5.4003e+000 5.3238e+000 6.6621e+000
4.1667e-001 9.2711e+001 7.2889e+000 5.1945e+000 6.6628e+000
1.0000e+000 9.0288e+001 9.7124e+000 5.0720e+000 6.6633e+000
2.0000e+000 8.7808e+001 1.2192e+001 4.9760e+000 6.6635e+000
4.0000e+000 8.4698e+001 1.5302e+001 4.8811e+000 6.6638e+000
6.0000e+000 8.2526e+001 1.7474e+001 4.8262e+000 6.6639e+000
8.0000e+000 8.0803e+001 1.9197e+001 4.7875e+000 6.6640e+000
1.0000e+001 7.9352e+001 2.0648e+001 4.7577e+000 6.6640e+000