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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
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
MEAN_GAMMAS
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-03 4.300e-03
Ca 1.200e-03 1.200e-03
Cl 2.000e-05 2.000e-05
Fe(2) 1.000e-06 1.000e-06
K 2.000e-05 2.000e-05
Mg 1.010e-03 1.010e-03
Na 2.000e-05 2.000e-05
S(6) 1.600e-04 1.600e-04
----------------------------Description of solution----------------------------
pH = 7.550
pe = 0.000
Specific Conductance (µS/cm, 10°C) = 279
Density (g/cm³) = 0.99999
Volume (L) = 1.00035
Viscosity (mPa s) = 1.31413
Activity of water = 1.000
Ionic strength (mol/kgw) = 6.609e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.014e-03
Total CO2 (mol/kg) = 4.300e-03
Temperature (°C) = 9.90
Electrical balance (eq) = 1.076e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25
Iterations = 8
Total H = 1.110164e+02
Total O = 5.551946e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98
H+ 3.039e-08 2.818e-08 -7.517 -7.550 -0.033 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
C(4) 4.300e-03
HCO3- 3.951e-03 3.641e-03 -2.403 -2.439 -0.035 22.89
CO2 2.987e-04 2.990e-04 -3.525 -3.524 0.000 33.66
MgHCO3+ 3.105e-05 2.854e-05 -4.508 -4.545 -0.037 4.93
CaHCO3+ 6.435e-06 5.938e-06 -5.191 -5.226 -0.035 8.96
CO3-2 5.804e-06 4.189e-06 -5.236 -5.378 -0.142 -6.10
CaCO3 4.869e-06 4.876e-06 -5.313 -5.312 0.001 -14.66
MgCO3 2.211e-06 2.215e-06 -5.655 -5.655 0.001 -17.07
FeHCO3+ 2.092e-07 1.924e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.301e-08 5.309e-08 -7.276 -7.275 0.001 (0)
NaHCO3 3.695e-08 3.706e-08 -7.432 -7.431 0.001 31.86
KHCO3 2.302e-08 2.302e-08 -7.638 -7.638 0.000 40.92
(CO2)2 9.507e-10 9.521e-10 -9.022 -9.021 0.001 67.31
Ca 1.200e-03
Ca+2 1.181e-03 8.523e-04 -2.928 -3.069 -0.142 -18.31
CaSO4 7.198e-06 7.203e-06 -5.143 -5.143 0.000 5.22
CaHCO3+ 6.435e-06 5.938e-06 -5.191 -5.226 -0.035 8.96
CaCO3 4.869e-06 4.876e-06 -5.313 -5.312 0.001 -14.66
CaOH+ 5.457e-09 5.018e-09 -8.263 -8.299 -0.036 (0)
CaHSO4+ 2.265e-12 2.082e-12 -11.645 -11.681 -0.036 (0)
Cl 2.000e-05
Cl- 2.000e-05 1.837e-05 -4.699 -4.736 -0.037 17.40
FeCl+ 1.457e-11 1.340e-11 -10.836 -10.873 -0.036 (0)
HCl 1.947e-13 1.959e-13 -12.711 -12.708 0.003 (0)
Fe(2) 1.000e-06
Fe+2 7.287e-07 5.283e-07 -6.137 -6.277 -0.140 -23.19
FeHCO3+ 2.092e-07 1.924e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.301e-08 5.309e-08 -7.276 -7.275 0.001 (0)
FeSO4 7.076e-09 7.087e-09 -8.150 -8.150 0.001 28.98
FeOH+ 1.961e-09 1.806e-09 -8.708 -8.743 -0.036 (0)
FeCl+ 1.457e-11 1.340e-11 -10.836 -10.873 -0.036 (0)
Fe(OH)2 1.365e-13 1.367e-13 -12.865 -12.864 0.001 (0)
FeHSO4+ 1.404e-15 1.291e-15 -14.853 -14.889 -0.036 (0)
Fe(OH)3- 1.674e-16 1.541e-16 -15.776 -15.812 -0.036 (0)
H(0) 1.316e-18
H2 6.578e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05
K+ 1.995e-05 1.832e-05 -4.700 -4.737 -0.037 8.43
KSO4- 2.932e-08 2.710e-08 -7.533 -7.567 -0.034 20.63
KHCO3 2.302e-08 2.302e-08 -7.638 -7.638 0.000 40.92
Mg 1.010e-03
Mg+2 9.643e-04 6.986e-04 -3.016 -3.156 -0.140 -21.10
MgHCO3+ 3.105e-05 2.854e-05 -4.508 -4.545 -0.037 4.93
MgSO4 1.244e-05 1.248e-05 -4.905 -4.904 0.001 -2.04
MgCO3 2.211e-06 2.215e-06 -5.655 -5.655 0.001 -17.07
MgOH+ 2.317e-08 2.140e-08 -7.635 -7.670 -0.035 (0)
Mg(SO4)2-2 7.635e-09 5.579e-09 -8.117 -8.253 -0.136 31.78
Na 2.000e-05
Na+ 1.995e-05 1.836e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 3.695e-08 3.706e-08 -7.432 -7.431 0.001 31.86
NaSO4- 1.495e-08 1.375e-08 -7.825 -7.862 -0.036 16.07
Na2SO4 2.464e-17 2.467e-17 -16.608 -16.608 0.001 57.39
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.300 -61.299 0.001 28.94
S(6) 1.600e-04
SO4-2 1.403e-04 1.009e-04 -3.853 -3.996 -0.143 11.58
MgSO4 1.244e-05 1.248e-05 -4.905 -4.904 0.001 -2.04
CaSO4 7.198e-06 7.203e-06 -5.143 -5.143 0.000 5.22
KSO4- 2.932e-08 2.710e-08 -7.533 -7.567 -0.034 20.63
NaSO4- 1.495e-08 1.375e-08 -7.825 -7.862 -0.036 16.07
Mg(SO4)2-2 7.635e-09 5.579e-09 -8.117 -8.253 -0.136 31.78
FeSO4 7.076e-09 7.087e-09 -8.150 -8.150 0.001 28.98
HSO4- 2.210e-10 2.032e-10 -9.656 -9.692 -0.036 38.92
CaHSO4+ 2.265e-12 2.082e-12 -11.645 -11.681 -0.036 (0)
FeHSO4+ 1.404e-15 1.291e-15 -14.853 -14.889 -0.036 (0)
Na2SO4 2.464e-17 2.467e-17 -16.608 -16.608 0.001 57.39
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -2.98 -7.07 -4.08 CaSO4
Aragonite -0.19 -8.45 -8.25 CaCO3
Arcanite -11.36 -13.47 -2.11 K2SO4
Calcite -0.04 -8.45 -8.40 CaCO3
CH2O -33.72 -33.72 0.00 CH2O
CO2(g) -2.26 -3.52 -1.27 CO2
Dolomite -0.10 -16.98 -16.88 CaMg(CO3)2
Epsomite -5.32 -7.15 -1.83 MgSO4:7H2O
Gypsum -2.55 -7.07 -4.51 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.03 -9.47 1.56 NaCl
Hexahydrite -5.56 -7.15 -1.59 MgSO4:6H2O
Kieserite -5.84 -7.15 -1.32 MgSO4:H2O
Melanterite -7.86 -10.27 -2.41 FeSO4:7H2O
Mirabilite -11.70 -13.47 -1.76 Na2SO4:10H2O
O2(g) -58.53 -61.30 -2.76 O2
Siderite -0.86 -11.65 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Thenardite -14.31 -13.47 0.84 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Initial solution 2. Mysse
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 6.870e-03 6.870e-03
Ca 1.128e-02 1.128e-02
Cl 1.785e-02 1.785e-02
Fe(2) 4.000e-07 4.000e-07
K 2.540e-03 2.540e-03
Mg 4.540e-03 4.540e-03
Na 3.189e-02 3.189e-02
S(-2) 2.600e-04 2.600e-04
S(6) 1.986e-02 1.986e-02
----------------------------Description of solution----------------------------
pH = 6.610
pe = 0.000
Specific Conductance (µS/cm, 63°C) = 9671
Density (g/cm³) = 0.98523
Volume (L) = 1.01939
Viscosity (mPa s) = 0.45732
Activity of water = 0.999
Ionic strength (mol/kgw) = 6.608e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.270e-03
Total CO2 (mol/kg) = 6.870e-03
Temperature (°C) = 63.00
Electrical balance (eq) = 3.231e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.41
Iterations = 8 (16 overall)
Total H = 1.110179e+02
Total O = 5.560450e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6569 -0.2439
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.916e-07 4.608e-07 -6.228 -6.337 -0.109 -3.65
H+ 2.948e-07 2.455e-07 -6.530 -6.610 -0.080 0.00
H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03
HCO3- 4.600e-03 3.684e-03 -2.337 -2.434 -0.096 25.84
CO2 1.766e-03 1.784e-03 -2.753 -2.749 0.004 36.36
CaHCO3+ 2.235e-04 1.803e-04 -3.651 -3.744 -0.093 10.65
NaHCO3 1.936e-04 1.996e-04 -3.713 -3.700 0.013 31.20
MgHCO3+ 6.338e-05 4.976e-05 -4.198 -4.303 -0.105 6.10
CaCO3 1.343e-05 1.364e-05 -4.872 -4.865 0.007 -14.51
KHCO3 5.205e-06 5.213e-06 -5.284 -5.283 0.001 41.50
CO3-2 2.657e-06 1.093e-06 -5.576 -5.961 -0.386 -2.63
MgCO3 1.583e-06 1.608e-06 -5.800 -5.794 0.007 -17.09
(CO2)2 1.581e-07 1.605e-07 -6.801 -6.794 0.007 72.72
FeHCO3+ 1.161e-08 9.189e-09 -7.935 -8.037 -0.101 (0)
FeCO3 6.443e-10 6.541e-10 -9.191 -9.184 0.007 (0)
Ca 1.128e-02
Ca+2 6.137e-03 2.535e-03 -2.212 -2.596 -0.384 -17.60
CaSO4 4.906e-03 4.939e-03 -2.309 -2.306 0.003 9.78
CaHCO3+ 2.235e-04 1.803e-04 -3.651 -3.744 -0.093 10.65
CaCO3 1.343e-05 1.364e-05 -4.872 -4.865 0.007 -14.51
CaHSO4+ 9.914e-09 7.848e-09 -8.004 -8.105 -0.101 (0)
CaOH+ 2.162e-09 1.711e-09 -8.665 -8.767 -0.101 (0)
Cl 1.785e-02
Cl- 1.785e-02 1.397e-02 -1.748 -1.855 -0.106 18.28
HCl 8.746e-10 9.331e-10 -9.058 -9.030 0.028 (0)
FeCl+ 6.075e-10 4.809e-10 -9.216 -9.318 -0.101 (0)
Fe(2) 4.000e-07
Fe(HS)2 2.890e-07 2.934e-07 -6.539 -6.533 0.007 (0)
Fe+2 5.880e-08 2.494e-08 -7.231 -7.603 -0.373 -19.97
FeSO4 3.420e-08 3.473e-08 -7.466 -7.459 0.007 32.00
FeHCO3+ 1.161e-08 9.189e-09 -7.935 -8.037 -0.101 (0)
Fe(HS)3- 4.637e-09 3.671e-09 -8.334 -8.435 -0.101 (0)
FeCO3 6.443e-10 6.541e-10 -9.191 -9.184 0.007 (0)
FeCl+ 6.075e-10 4.809e-10 -9.216 -9.318 -0.101 (0)
FeOH+ 4.998e-10 3.981e-10 -9.301 -9.400 -0.099 (0)
Fe(OH)2 2.546e-13 2.586e-13 -12.594 -12.587 0.007 (0)
FeHSO4+ 9.755e-14 7.722e-14 -13.011 -13.112 -0.101 (0)
Fe(OH)3- 6.830e-17 5.441e-17 -16.166 -16.264 -0.099 (0)
H(0) 1.237e-09
H2 6.185e-10 6.280e-10 -9.209 -9.202 0.007 28.58
K 2.540e-03
K+ 2.347e-03 1.833e-03 -2.629 -2.737 -0.108 10.00
KSO4- 1.873e-04 1.544e-04 -3.727 -3.811 -0.084 22.74
KHCO3 5.205e-06 5.213e-06 -5.284 -5.283 0.001 41.50
Mg 4.540e-03
MgSO4 2.416e-03 2.491e-03 -2.617 -2.604 0.013 1.75
Mg+2 2.016e-03 8.597e-04 -2.695 -3.066 -0.370 -22.51
MgHCO3+ 6.338e-05 4.976e-05 -4.198 -4.303 -0.105 6.10
Mg(SO4)2-2 4.224e-05 1.890e-05 -4.374 -4.724 -0.349 53.84
MgCO3 1.583e-06 1.608e-06 -5.800 -5.794 0.007 -17.09
MgOH+ 3.281e-07 2.664e-07 -6.484 -6.575 -0.091 (0)
Na 3.189e-02
Na+ 2.999e-02 2.387e-02 -1.523 -1.622 -0.099 0.08
NaSO4- 1.704e-03 1.349e-03 -2.768 -2.870 -0.101 17.70
NaHCO3 1.936e-04 1.996e-04 -3.713 -3.700 0.013 31.20
Na2SO4 4.053e-07 4.108e-07 -6.392 -6.386 0.006 35.74
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.995 -62.989 0.007 32.51
S(-2) 2.600e-04
HS- 1.475e-04 1.149e-04 -3.831 -3.940 -0.109 21.36
H2S 1.119e-04 1.136e-04 -3.951 -3.945 0.007 42.59
Fe(HS)2 2.890e-07 2.934e-07 -6.539 -6.533 0.007 (0)
Fe(HS)3- 4.637e-09 3.671e-09 -8.334 -8.435 -0.101 (0)
S-2 1.412e-09 5.687e-10 -8.850 -9.245 -0.395 (0)
(H2S)2 1.362e-09 1.383e-09 -8.866 -8.859 0.007 27.88
S(6) 1.986e-02
SO4-2 1.056e-02 4.228e-03 -1.976 -2.374 -0.398 16.55
CaSO4 4.906e-03 4.939e-03 -2.309 -2.306 0.003 9.78
MgSO4 2.416e-03 2.491e-03 -2.617 -2.604 0.013 1.75
NaSO4- 1.704e-03 1.349e-03 -2.768 -2.870 -0.101 17.70
KSO4- 1.873e-04 1.544e-04 -3.727 -3.811 -0.084 22.74
Mg(SO4)2-2 4.224e-05 1.890e-05 -4.374 -4.724 -0.349 53.84
Na2SO4 4.053e-07 4.108e-07 -6.392 -6.386 0.006 35.74
HSO4- 3.253e-07 2.575e-07 -6.488 -6.589 -0.101 41.68
FeSO4 3.420e-08 3.473e-08 -7.466 -7.459 0.007 32.00
CaHSO4+ 9.914e-09 7.848e-09 -8.004 -8.105 -0.101 (0)
FeHSO4+ 9.755e-14 7.722e-14 -13.011 -13.112 -0.101 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite -0.01 -4.97 -4.96 CaSO4
Aragonite 0.11 -8.56 -8.67 CaCO3
Arcanite -6.30 -7.85 -1.55 K2SO4
Calcite 0.37 -8.56 -8.92 CaCO3
CH2O -14.56 -14.56 0.00 CH2O
CO2(g) -0.94 -2.75 -1.80 CO2
Dolomite 0.47 -17.58 -18.06 CaMg(CO3)2
Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O
FeS(ppt) -1.02 -4.93 -3.92 FeS
Gypsum -0.16 -4.97 -4.82 CaSO4:2H2O
H2(g) -6.06 -9.20 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.63 -10.55 -7.92 H2S
Halite -5.07 -3.48 1.60 NaCl
Hexahydrite -3.93 -5.44 -1.51 MgSO4:6H2O
Kieserite -4.12 -5.44 -1.32 MgSO4:H2O
Mackinawite -0.28 -4.93 -4.65 FeS
Melanterite -8.13 -9.98 -1.85 FeSO4:7H2O
Mirabilite -7.91 -5.62 2.28 Na2SO4:10H2O
O2(g) -59.92 -62.99 -3.07 O2
Pyrite 7.97 -9.58 -17.54 FeS2
Siderite -2.47 -13.56 -11.10 FeCO3
Sulfur -2.13 1.96 4.09 S
Sylvite -4.59 -4.59 0.00 KCl
Thenardite -5.70 -5.62 0.09 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.014e-03 + 1.076e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03
Cl 2.000e-05 + 0.000e+00 = 2.000e-05
Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
K 2.000e-05 + 0.000e+00 = 2.000e-05
Mg 1.010e-03 + 0.000e+00 = 1.010e-03
Na 2.000e-05 + 0.000e+00 = 2.000e-05
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
S(6) 1.600e-04 + 0.000e+00 = 1.600e-04
X 0.000e+00 + 0.000e+00 = 0.000e+00
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+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.270e-03 + 0.000e+00 = 5.270e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + 0.000e+00 = 6.870e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.237e-09 + 0.000e+00 = 1.237e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.245e-03 = 3.064e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
X 0.000e+00 + 0.000e+00 = 0.000e+00
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 + -0.72891 = 12.7711
13C CH2O -25 + 4.03258 = -20.9674
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+00 9.999e-01 1.000e+00
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 1.119e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.07, 0.47)
Calcite -2.404e-02 -2.597e-02 -2.114e-02 CaCO3 ( 0.48, 0.37)
Anhydrite 2.294e-02 2.039e-02 2.379e-02 CaSO4 ( -2.11, -0.01)
CH2O 4.240e-03 2.500e-03 5.823e-03 CH2O ( , )
Goethite 9.913e-04 5.195e-04 1.422e-03 FeOOH ( , )
Pyrite -9.919e-04 -1.421e-03 -5.212e-04 FeS2 ( , )
MgX2 -7.657e-03 -8.582e-03 -6.972e-03 MgX2 ( , )
NaX 1.531e-02 1.394e-02 1.716e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.07)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.59)
Redox mole transfers:
Fe(3) 9.913e-04
H(0) -1.237e-09
S(-2) -2.244e-03
Sum of residuals (epsilons in documentation): 2.330e+00
Sum of delta/uncertainty limit: 4.488e+00
Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases.
===============================================================================
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.014e-03 + 1.076e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03
Cl 2.000e-05 + 0.000e+00 = 2.000e-05
Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
K 2.000e-05 + 0.000e+00 = 2.000e-05
Mg 1.010e-03 + 0.000e+00 = 1.010e-03
Na 2.000e-05 + 0.000e+00 = 2.000e-05
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
S(6) 1.600e-04 + 0.000e+00 = 1.600e-04
X 0.000e+00 + 0.000e+00 = 0.000e+00
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+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.270e-03 + 0.000e+00 = 5.270e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.435e-04 = 6.526e-03
Ca 1.128e-02 + -7.992e-05 = 1.120e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.237e-09 + 0.000e+00 = 1.237e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.085e-03 = 3.080e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
X 0.000e+00 + 0.000e+00 = 0.000e+00
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 + -0.158223 = 13.3418
13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+00 1.000e+00 1.000e+00
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 5.464e-03 4.995e-03 5.840e-03 CaMg(CO3)2 ( 1.07, 0.47)
Calcite -1.221e-02 -1.337e-02 -1.068e-02 CaCO3 ( 0.48, 0.37)
Anhydrite 2.254e-02 2.039e-02 2.298e-02 CaSO4 ( -2.11, -0.01)
CH2O 3.503e-03 2.500e-03 4.300e-03 CH2O ( , )
Goethite 7.950e-04 5.195e-04 1.016e-03 FeOOH ( , )
Pyrite -7.956e-04 -1.015e-03 -5.212e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.737e-03 -8.582e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
NaX 1.547e-02 1.394e-02 1.716e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.07)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.59)
Redox mole transfers:
Fe(3) 7.950e-04
H(0) -1.237e-09
S(-2) -1.851e-03
Sum of residuals (epsilons in documentation): 3.382e+00
Sum of delta/uncertainty limit: 7.438e+00
Maximum fractional error in element concentration: 5.000e-02
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
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End of simulation.
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Reading input data for simulation 2.
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