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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-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) = 271
Density (g/cm³) = 0.99999
Volume (L) = 1.00035
Viscosity (mPa s) = 1.31276
Activity of water = 1.000
Ionic strength (mol/kgw) = 6.543e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.016e-03
Total CO2 (mol/kg) = 4.300e-03
Temperature (°C) = 9.90
Electrical balance (eq) = 1.063e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
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+ 3.038e-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- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.87
CO2 2.971e-04 2.974e-04 -3.527 -3.527 0.000 33.66
MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93
CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96
CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.29
CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66
MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0)
NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00
(CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31
Ca 1.200e-03
Ca+2 1.152e-03 8.324e-04 -2.938 -3.080 -0.141 -18.31
CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96
CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78
CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66
CaOH+ 5.328e-09 4.901e-09 -8.273 -8.310 -0.036 (0)
CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0)
Cl 2.000e-05
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
HCl 1.948e-13 1.960e-13 -12.711 -12.708 0.003 (0)
Fe(2) 1.000e-06
Fe+2 7.297e-07 5.298e-07 -6.137 -6.276 -0.139 -23.20
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0)
FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09
FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0)
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0)
FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0)
Fe(OH)3- 1.678e-16 1.546e-16 -15.775 -15.811 -0.036 (0)
H(0) 1.316e-18
H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05
K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43
KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30
Mg 1.010e-03
Mg+2 9.648e-04 7.000e-04 -3.016 -3.155 -0.139 -21.10
MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93
MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13
MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07
MgOH+ 2.321e-08 2.144e-08 -7.634 -7.669 -0.034 (0)
Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28
Na 2.000e-05
Na+ 1.996e-05 1.838e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00
NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45
NaOH 1.899e-22 1.902e-22 -21.722 -21.721 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94
S(6) 1.600e-04
SO4-2 1.352e-04 9.734e-05 -3.869 -4.012 -0.143 11.93
CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78
MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13
NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45
KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30
Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28
FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09
HSO4- 2.132e-10 1.961e-10 -9.671 -9.708 -0.036 38.92
CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0)
FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -2.97 -7.09 -4.12 CaSO4
Aragonite -0.20 -8.46 -8.25 CaCO3
Arcanite -11.37 -13.48 -2.11 K2SO4
Calcite -0.06 -8.46 -8.40 CaCO3
CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2
Dolomite -0.11 -16.99 -16.88 CaMg(CO3)2
Epsomite -5.33 -7.17 -1.83 MgSO4:7H2O
Gypsum -2.49 -7.09 -4.60 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 -5.58 -7.17 -1.59 MgSO4:6H2O
Kieserite -5.85 -7.17 -1.32 MgSO4:H2O
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O
Mirabilite -11.51 -13.48 -1.97 Na2SO4:10H2O
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
Thenardite -13.25 -13.48 -0.23 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) = 9924
Density (g/cm³) = 0.98525
Volume (L) = 1.01937
Viscosity (mPa s) = 0.45381
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.390e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.286e-03
Total CO2 (mol/kg) = 6.870e-03
Temperature (°C) = 63.00
Electrical balance (eq) = 3.215e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.14
Iterations = 8 (16 overall)
Total H = 1.110179e+02
Total O = 5.560451e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6464 -0.2432
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62
H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03
HCO3- 4.610e-03 3.661e-03 -2.336 -2.436 -0.100 26.07
CO2 1.753e-03 1.773e-03 -2.756 -2.751 0.005 36.36
CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66
NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00
MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11
CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51
CO3-2 2.732e-06 1.086e-06 -5.563 -5.964 -0.401 -2.45
MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09
(CO2)2 1.558e-07 1.585e-07 -6.807 -6.800 0.007 72.72
FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0)
FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0)
Ca 1.128e-02
Ca+2 7.562e-03 3.022e-03 -2.121 -2.520 -0.398 -17.56
CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42
CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66
CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51
CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0)
CaOH+ 2.600e-09 2.040e-09 -8.585 -8.690 -0.105 (0)
Cl 1.785e-02
Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29
HCl 8.590e-10 9.235e-10 -9.066 -9.035 0.031 (0)
FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0)
Fe(2) 4.000e-07
Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0)
Fe+2 5.993e-08 2.462e-08 -7.222 -7.609 -0.386 -19.94
FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81
FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0)
Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0)
FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0)
FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0)
FeOH+ 4.978e-10 3.930e-10 -9.303 -9.406 -0.103 (0)
Fe(OH)2 2.509e-13 2.552e-13 -12.601 -12.593 0.007 (0)
FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0)
Fe(OH)3- 6.802e-17 5.370e-17 -16.167 -16.270 -0.103 (0)
H(0) 1.177e-09
H2 5.885e-10 5.986e-10 -9.230 -9.223 0.007 28.58
K 2.540e-03
K+ 2.503e-03 1.934e-03 -2.601 -2.714 -0.112 10.02
KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41
Mg 4.540e-03
MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94
Mg+2 1.847e-03 7.643e-04 -2.733 -3.117 -0.383 -22.47
MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11
Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17
MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09
MgOH+ 2.939e-07 2.368e-07 -6.532 -6.626 -0.094 (0)
Na 3.189e-02
Na+ 3.123e-02 2.464e-02 -1.505 -1.608 -0.103 0.10
NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08
NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00
NaOH 1.116e-18 1.135e-18 -17.952 -17.945 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.066 -63.058 0.007 32.51
S(-2) 2.600e-04
HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39
H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 42.59
Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0)
Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0)
S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0)
(H2S)2 1.345e-09 1.368e-09 -8.871 -8.864 0.007 27.88
S(6) 1.986e-02
SO4-2 1.320e-02 5.093e-03 -1.880 -2.293 -0.414 16.79
CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42
MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94
NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08
Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17
KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41
HSO4- 3.953e-07 3.102e-07 -6.403 -6.508 -0.105 41.70
FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81
CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0)
FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite -0.07 -4.81 -4.75 CaSO4
Aragonite 0.19 -8.48 -8.67 CaCO3
Arcanite -6.17 -7.72 -1.55 K2SO4
Calcite 0.44 -8.48 -8.92 CaCO3
CH2O -14.60 -14.60 0.00 CH2O
CO2(g) -0.95 -2.75 -1.80 CO2
Dolomite 0.49 -17.56 -18.06 CaMg(CO3)2
Epsomite -3.91 -5.41 -1.50 MgSO4:7H2O
FeS(ppt) -1.03 -4.94 -3.92 FeS
Gypsum -0.15 -4.81 -4.66 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.63 -10.55 -7.92 H2S
Halite -5.06 -3.47 1.60 NaCl
Hexahydrite -3.90 -5.41 -1.51 MgSO4:6H2O
Kieserite -4.09 -5.41 -1.32 MgSO4:H2O
Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.05 -9.91 -1.85 FeSO4:7H2O
Mirabilite -5.46 -5.52 -0.06 Na2SO4:10H2O
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 -2.11 1.98 4.09 S
Sylvite -4.57 -4.57 0.00 KCl
Thenardite -5.02 -5.51 -0.49 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 4.016e-03 + 1.063e-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 5.286e-03 + 0.000e+00 = 5.286e-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) 1.177e-09 + 0.000e+00 = 1.177e-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 + -1.229e-03 = 3.066e-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 + -0.715702 = 12.7843
13C CH2O -25 + 3.93546 = -21.0645
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 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.49)
Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.44)
Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.07)
CH2O 4.222e-03 2.482e-03 5.808e-03 CH2O ( , )
Goethite 9.867e-04 5.146e-04 1.418e-03 FeOOH ( , )
Pyrite -9.873e-04 -1.417e-03 -5.163e-04 FeS2 ( , )
MgX2 -7.665e-03 -8.591e-03 -6.972e-03 MgX2 ( , )
NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57)
Redox mole transfers:
Fe(3) 9.867e-04
H(0) -1.177e-09
S(-2) -2.235e-03
Sum of residuals (epsilons in documentation): 2.313e+00
Sum of delta/uncertainty limit: 4.445e+00
Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases.
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Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.016e-03 + 1.063e-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 5.286e-03 + 0.000e+00 = 5.286e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.426e-04 = 6.527e-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) 1.177e-09 + 0.000e+00 = 1.177e-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 + -1.229e-03 = 3.066e-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 + -0.146069 = 13.3539
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 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.49)
Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.44)
Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.07)
CH2O 3.488e-03 2.482e-03 4.301e-03 CH2O ( , )
Goethite 7.909e-04 5.146e-04 1.016e-03 FeOOH ( , )
Pyrite -7.915e-04 -1.015e-03 -5.163e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.665e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57)
Redox mole transfers:
Fe(3) 7.909e-04
H(0) -1.177e-09
S(-2) -1.843e-03
Sum of residuals (epsilons in documentation): 3.321e+00
Sum of delta/uncertainty limit: 7.370e+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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