max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-15 16:18:22 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/phreeqc3-examples/ex18.out
Max Lübke 7cc00e335a Bump Phreecq to version 3.8.2
2024-10-23 13:43:30 +02:00

585 lines
29 KiB
Plaintext
Raw Blame History

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
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) = 278
Density (g/cm³) = 0.99999
Volume (L) = 1.00035
Viscosity (mPa s) = 1.31358
Activity of water = 1.000
Ionic strength (mol/kgw) = 6.588e-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) = 1.077e-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+ 3.038e-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- 3.951e-03 3.642e-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+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93
CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93
CO3-2 5.802e-06 4.190e-06 -5.236 -5.378 -0.141 -6.10
CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66
MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07
FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0)
NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86
KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92
(CO2)2 9.509e-10 9.523e-10 -9.022 -9.021 0.001 67.31
Ca 1.200e-03
Ca+2 1.176e-03 8.486e-04 -2.930 -3.071 -0.142 -18.31
CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78
CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93
CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66
CaOH+ 5.433e-09 4.996e-09 -8.265 -8.301 -0.036 (0)
CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0)
Cl 2.000e-05
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40
FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0)
HCl 1.947e-13 1.960e-13 -12.711 -12.708 0.003 (0)
Fe(2) 1.000e-06
Fe+2 7.288e-07 5.286e-07 -6.137 -6.277 -0.139 -23.19
FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0)
FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09
FeOH+ 1.962e-09 1.807e-09 -8.707 -8.743 -0.036 (0)
FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0)
Fe(OH)2 1.366e-13 1.368e-13 -12.865 -12.864 0.001 (0)
FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0)
Fe(OH)3- 1.674e-16 1.542e-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- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38
KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92
Mg 1.010e-03
Mg+2 9.647e-04 6.992e-04 -3.016 -3.155 -0.140 -21.10
MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93
MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55
MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07
MgOH+ 2.319e-08 2.142e-08 -7.635 -7.669 -0.034 (0)
Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55
Na 2.000e-05
Na+ 1.994e-05 1.835e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86
NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96
NaOH 1.896e-22 1.898e-22 -21.722 -21.722 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 1.350e-04 9.710e-05 -3.870 -4.013 -0.143 14.49
CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78
MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55
KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38
NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96
Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55
FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09
HSO4- 2.127e-10 1.956e-10 -9.672 -9.709 -0.036 38.92
CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0)
FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -2.96 -7.08 -4.12 CaSO4
Aragonite -0.19 -8.45 -8.25 CaCO3
Arcanite -11.38 -13.49 -2.11 K2SO4
Calcite -0.05 -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 -5.34 -7.17 -1.83 MgSO4:7H2O
Gypsum -2.49 -7.08 -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 -13.49 -1.97 Na2SO4:10H2O
O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.65 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Thenardite -13.26 -13.49 -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) = 10507
Density (g/cm³) = 0.98520
Volume (L) = 1.01942
Viscosity (mPa s) = 0.45606
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.101e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.294e-03
Total CO2 (mol/kg) = 6.870e-03
Temperature (°C) = 63.00
Electrical balance (eq) = 3.207e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.22
Iterations = 8 (16 overall)
Total H = 1.110179e+02
Total O = 5.560452e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6540 -0.2437
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.957e-07 4.608e-07 -6.225 -6.337 -0.112 -3.63
H+ 2.959e-07 2.455e-07 -6.529 -6.610 -0.081 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03
HCO3- 4.575e-03 3.644e-03 -2.340 -2.438 -0.099 25.86
CO2 1.746e-03 1.765e-03 -2.758 -2.753 0.005 36.36
CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62
NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20
MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10
CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51
KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50
CO3-2 2.687e-06 1.082e-06 -5.571 -5.966 -0.395 -2.58
MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09
(CO2)2 1.545e-07 1.571e-07 -6.811 -6.804 0.007 72.72
FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0)
FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0)
Ca 1.128e-02
Ca+2 7.821e-03 3.163e-03 -2.107 -2.500 -0.393 -17.58
CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42
CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62
CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51
CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0)
CaOH+ 2.712e-09 2.135e-09 -8.567 -8.671 -0.104 (0)
Cl 1.785e-02
Cl- 1.785e-02 1.388e-02 -1.748 -1.858 -0.109 18.29
HCl 8.646e-10 9.269e-10 -9.063 -9.033 0.030 (0)
FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0)
Fe(2) 4.000e-07
Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0)
Fe+2 5.995e-08 2.491e-08 -7.222 -7.604 -0.381 -19.95
FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81
FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0)
Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0)
FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0)
FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0)
FeOH+ 5.020e-10 3.976e-10 -9.299 -9.401 -0.101 (0)
Fe(OH)2 2.540e-13 2.582e-13 -12.595 -12.588 0.007 (0)
FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0)
Fe(OH)3- 6.860e-17 5.434e-17 -16.164 -16.265 -0.101 (0)
H(0) 1.219e-09
H2 6.097e-10 6.197e-10 -9.215 -9.208 0.007 28.58
K 2.540e-03
K+ 2.339e-03 1.814e-03 -2.631 -2.741 -0.110 10.01
KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45
KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50
Mg 4.540e-03
MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04
Mg+2 1.985e-03 8.301e-04 -2.702 -3.081 -0.379 -22.49
MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10
Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88
MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09
MgOH+ 3.184e-07 2.572e-07 -6.497 -6.590 -0.093 (0)
Na 3.189e-02
Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09
NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67
NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20
NaOH 1.044e-18 1.062e-18 -17.981 -17.974 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.096 -63.088 0.007 32.51
S(-2) 2.600e-04
HS- 1.480e-04 1.145e-04 -3.830 -3.941 -0.112 21.38
H2S 1.114e-04 1.132e-04 -3.953 -3.946 0.007 42.59
Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0)
Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0)
S-2 1.440e-09 5.668e-10 -8.842 -9.247 -0.405 (0)
(H2S)2 1.351e-09 1.373e-09 -8.869 -8.862 0.007 27.88
S(6) 1.986e-02
SO4-2 1.136e-02 4.443e-03 -1.945 -2.352 -0.408 23.91
CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42
NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67
MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04
KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45
Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88
HSO4- 3.438e-07 2.706e-07 -6.464 -6.568 -0.104 41.70
FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81
CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0)
FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite -0.11 -4.85 -4.75 CaSO4
Aragonite 0.20 -8.47 -8.67 CaCO3
Arcanite -6.28 -7.84 -1.55 K2SO4
Calcite 0.46 -8.47 -8.92 CaCO3
CH2O -14.58 -14.58 0.00 CH2O
CO2(g) -0.95 -2.75 -1.80 CO2
Dolomite 0.54 -17.51 -18.06 CaMg(CO3)2
Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O
FeS(ppt) -1.02 -4.93 -3.92 FeS
Gypsum -0.19 -4.85 -4.66 CaSO4:2H2O
H2(g) -6.07 -9.21 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.63 -10.55 -7.92 H2S
Halite -5.09 -3.50 1.60 NaCl
Hexahydrite -3.92 -5.44 -1.51 MgSO4:6H2O
Kieserite -4.11 -5.43 -1.32 MgSO4:H2O
Mackinawite -0.29 -4.93 -4.65 FeS
Melanterite -8.11 -9.96 -1.85 FeSO4:7H2O
Mirabilite -5.58 -5.63 -0.06 Na2SO4:10H2O
O2(g) -60.02 -63.09 -3.07 O2
Pyrite 7.97 -9.57 -17.54 FeS2
Siderite -2.47 -13.57 -11.10 FeCO3
Sulfur -2.13 1.97 4.09 S
Sylvite -4.60 -4.60 0.00 KCl
Thenardite -5.14 -5.63 -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 4.014e-03 + 1.077e-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 5.294e-03 + 0.000e+00 = 5.294e-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) 1.219e-09 + 0.000e+00 = 1.219e-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 + -1.221e-03 = 3.067e-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 + -0.70933 = 12.7907
13C CH2O -25 + 3.88835 = -21.1116
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 1.195e-02 CaMg(CO3)2 ( 1.07, 0.54)
Calcite -2.404e-02 -2.597e-02 -2.112e-02 CaCO3 ( 0.47, 0.46)
Anhydrite 2.292e-02 2.037e-02 2.378e-02 CaSO4 ( -2.34, -0.11)
CH2O 4.214e-03 2.473e-03 5.798e-03 CH2O ( , )
Goethite 9.845e-04 5.123e-04 1.415e-03 FeOOH ( , )
Pyrite -9.851e-04 -1.414e-03 -5.140e-04 FeS2 ( , )
MgX2 -7.669e-03 -8.595e-03 -6.972e-03 MgX2 ( , )
NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60)
Redox mole transfers:
Fe(3) 9.845e-04
H(0) -1.219e-09
S(-2) -2.230e-03
Sum of residuals (epsilons in documentation): 2.315e+00
Sum of delta/uncertainty limit: 4.435e+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 + 1.077e-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 5.294e-03 + 0.000e+00 = 5.294e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.383e-04 = 6.532e-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) 1.219e-09 + 0.000e+00 = 1.219e-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 + -1.221e-03 = 3.067e-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 + -0.146689 = 13.3533
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 5.447e-03 4.995e-03 5.843e-03 CaMg(CO3)2 ( 1.07, 0.54)
Calcite -1.215e-02 -1.336e-02 -1.066e-02 CaCO3 ( 0.47, 0.46)
Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.34, -0.11)
CH2O 3.489e-03 2.473e-03 4.302e-03 CH2O ( , )
Goethite 7.911e-04 5.123e-04 1.016e-03 FeOOH ( , )
Pyrite -7.917e-04 -1.016e-03 -5.140e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.669e-03 -8.595e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60)
Redox mole transfers:
Fe(3) 7.911e-04
H(0) -1.219e-09
S(-2) -1.843e-03
Sum of residuals (epsilons in documentation): 3.311e+00
Sum of delta/uncertainty limit: 7.361e+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
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
Reference in New Issue View Git Blame Copy Permalink