ex18.phreeqc.out
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Reading input data for simulation 1.
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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
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TITLE
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Example 18.--Inverse modeling of Madison aquifer
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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
Activity of water = 1.000
Ionic strength = 6.543e-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) = 9.900
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
Species Molality Activity Molality Activity Gamma
OH- 1.118e-007 1.029e-007 -6.951 -6.988 -0.036
H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(4) 4.300e-003
HCO3- 3.929e-003 3.623e-003 -2.406 -2.441 -0.035
CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001
MgHCO3+ 3.098e-005 2.850e-005 -4.509 -4.545 -0.036
CaHCO3+ 3.034e-005 2.791e-005 -4.518 -4.554 -0.036
CO3-2 5.765e-006 4.168e-006 -5.239 -5.380 -0.141
CaCO3 4.714e-006 4.721e-006 -5.327 -5.326 0.001
MgCO3 2.208e-006 2.211e-006 -5.656 -5.655 0.001
FeHCO3+ 2.065e-007 1.900e-007 -6.685 -6.721 -0.036
FeCO3 5.235e-008 5.243e-008 -7.281 -7.280 0.001
NaHCO3 3.737e-008 3.742e-008 -7.428 -7.427 0.001
NaCO3- 6.948e-010 6.391e-010 -9.158 -9.194 -0.036
Ca 1.200e-003
Ca+2 1.151e-003 8.317e-004 -2.939 -3.080 -0.141
CaHCO3+ 3.034e-005 2.791e-005 -4.518 -4.554 -0.036
CaSO4 1.393e-005 1.395e-005 -4.856 -4.855 0.001
CaCO3 4.714e-006 4.721e-006 -5.327 -5.326 0.001
CaOH+ 5.323e-009 4.897e-009 -8.274 -8.310 -0.036
CaHSO4+ 2.136e-012 1.965e-012 -11.670 -11.707 -0.036
Cl 2.000e-005
Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037
FeCl+ 1.446e-011 1.330e-011 -10.840 -10.876 -0.036
Fe(2) 1.000e-006
Fe+2 7.324e-007 5.245e-007 -6.135 -6.280 -0.145
FeHCO3+ 2.065e-007 1.900e-007 -6.685 -6.721 -0.036
FeCO3 5.235e-008 5.243e-008 -7.281 -7.280 0.001
FeSO4 6.791e-009 6.802e-009 -8.168 -8.167 0.001
FeOH+ 1.949e-009 1.793e-009 -8.710 -8.746 -0.036
FeCl+ 1.446e-011 1.330e-011 -10.840 -10.876 -0.036
Fe(OH)2 1.355e-013 1.357e-013 -12.868 -12.867 0.001
FeHSO4+ 1.347e-015 1.239e-015 -14.871 -14.907 -0.036
Fe(OH)3- 1.663e-016 1.530e-016 -15.779 -15.815 -0.036
H(0) 1.316e-018
H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001
K 2.000e-005
K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037
KSO4- 1.037e-008 9.538e-009 -7.984 -8.021 -0.036
Mg 1.010e-003
Mg+2 9.662e-004 7.011e-004 -3.015 -3.154 -0.139
MgHCO3+ 3.098e-005 2.850e-005 -4.509 -4.545 -0.036
MgSO4 1.063e-005 1.064e-005 -4.974 -4.973 0.001
MgCO3 2.208e-006 2.211e-006 -5.656 -5.655 0.001
MgOH+ 2.335e-008 2.148e-008 -7.632 -7.668 -0.036
Na 2.000e-005
Na+ 1.995e-005 1.837e-005 -4.700 -4.736 -0.036
NaHCO3 3.737e-008 3.742e-008 -7.428 -7.427 0.001
NaSO4- 8.826e-009 8.119e-009 -8.054 -8.090 -0.036
NaCO3- 6.948e-010 6.391e-010 -9.158 -9.194 -0.036
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001
S(6) 1.600e-004
SO4-2 1.354e-004 9.754e-005 -3.868 -4.011 -0.142
CaSO4 1.393e-005 1.395e-005 -4.856 -4.855 0.001
MgSO4 1.063e-005 1.064e-005 -4.974 -4.973 0.001
KSO4- 1.037e-008 9.538e-009 -7.984 -8.021 -0.036
NaSO4- 8.826e-009 8.119e-009 -8.054 -8.090 -0.036
FeSO4 6.791e-009 6.802e-009 -8.168 -8.167 0.001
HSO4- 2.136e-010 1.965e-010 -9.670 -9.707 -0.036
CaHSO4+ 2.136e-012 1.965e-012 -11.670 -11.707 -0.036
FeHSO4+ 1.347e-015 1.239e-015 -14.871 -14.907 -0.036
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -2.76 -7.09 -4.34 CaSO4
Aragonite -0.21 -8.46 -8.25 CaCO3
Artinite -7.31 3.41 10.72 MgCO3:Mg(OH)2:3H2O
Brucite -5.95 11.95 17.90 Mg(OH)2
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
Dolomite(d) -0.89 -16.99 -16.11 CaMg(CO3)2
Epsomite -4.92 -7.17 -2.25 MgSO4:7H2O
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
H2(g) -15.10 -18.18 -3.08 H2
H2O(g) -1.92 -0.00 1.92 H2O
Halite -11.02 -9.47 1.55 NaCl
Huntite -5.10 -34.06 -28.96 CaMg3(CO3)4
Hydromagnesite -15.47 -22.19 -6.72 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.75 -8.53 -7.79 MgCO3
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O
Mirabilite -11.63 -13.48 -1.86 Na2SO4:10H2O
Nahcolite -6.48 -7.18 -0.69 NaHCO3
Natron -12.93 -14.85 -1.93 Na2CO3:10H2O
Nesquehonite -3.14 -8.53 -5.39 MgCO3:3H2O
O2(g) -58.39 -61.15 -2.76 O2
Portlandite -11.99 12.02 24.01 Ca(OH)2
Siderite -0.87 -11.66 -10.79 FeCO3
Siderite(d)(3) -1.21 -11.66 -10.45 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Thenardite -13.33 -13.48 -0.16 Na2SO4
Thermonatrite -15.09 -14.85 0.23 Na2CO3:H2O
Trona -21.94 -22.03 -0.09 NaHCO3:Na2CO3:2H2O
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
Activity of water = 0.999
Ionic strength = 7.256e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.256e-003
Total CO2 (mol/kg) = 6.870e-003
Temperature (deg C) = 63.000
Electrical balance (eq) = 3.244e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.20
Iterations = 8
Total H = 1.110179e+002
Total O = 5.560448e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6533 -0.2437
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 5.624e-007 4.419e-007 -6.250 -6.355 -0.105
H+ 2.963e-007 2.455e-007 -6.528 -6.610 -0.082
H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000
C(4) 6.870e-003
HCO3- 4.710e-003 3.745e-003 -2.327 -2.427 -0.100
CO2 1.783e-003 1.813e-003 -2.749 -2.741 0.007
CaHCO3+ 2.373e-004 1.865e-004 -3.625 -3.729 -0.105
MgHCO3+ 6.575e-005 5.167e-005 -4.182 -4.287 -0.105
NaHCO3 5.044e-005 5.129e-005 -4.297 -4.290 0.007
CaCO3 1.554e-005 1.580e-005 -4.808 -4.801 0.007
NaCO3- 3.510e-006 2.759e-006 -5.455 -5.559 -0.105
CO3-2 2.779e-006 1.111e-006 -5.556 -5.954 -0.398
MgCO3 1.642e-006 1.670e-006 -5.785 -5.777 0.007
FeHCO3+ 1.215e-008 9.550e-009 -7.915 -8.020 -0.105
FeCO3 6.685e-010 6.798e-010 -9.175 -9.168 0.007
Ca 1.128e-002
Ca+2 7.215e-003 2.899e-003 -2.142 -2.538 -0.396
CaSO4 3.812e-003 3.876e-003 -2.419 -2.412 0.007
CaHCO3+ 2.373e-004 1.865e-004 -3.625 -3.729 -0.105
CaCO3 1.554e-005 1.580e-005 -4.808 -4.801 0.007
CaHSO4+ 1.322e-008 1.039e-008 -7.879 -7.984 -0.105
CaOH+ 2.490e-009 1.957e-009 -8.604 -8.708 -0.105
Cl 1.785e-002
Cl- 1.785e-002 1.381e-002 -1.748 -1.860 -0.111
FeCl+ 6.186e-010 4.861e-010 -9.209 -9.313 -0.105
Fe(2) 4.000e-007
Fe(HS)2 2.745e-007 2.791e-007 -6.561 -6.554 0.007
Fe+2 6.686e-008 2.550e-008 -7.175 -7.593 -0.419
FeSO4 4.040e-008 4.108e-008 -7.394 -7.386 0.007
FeHCO3+ 1.215e-008 9.550e-009 -7.915 -8.020 -0.105
Fe(HS)3- 4.286e-009 3.368e-009 -8.368 -8.473 -0.105
FeCO3 6.685e-010 6.798e-010 -9.175 -9.168 0.007
FeCl+ 6.186e-010 4.861e-010 -9.209 -9.313 -0.105
FeOH+ 5.180e-010 4.070e-010 -9.286 -9.390 -0.105
Fe(OH)2 2.599e-013 2.643e-013 -12.585 -12.578 0.007
FeHSO4+ 1.163e-013 9.136e-014 -12.935 -13.039 -0.105
Fe(OH)3- 7.078e-017 5.562e-017 -16.150 -16.255 -0.105
H(0) 1.215e-009
H2 6.074e-010 6.177e-010 -9.217 -9.209 0.007
K 2.540e-003
K+ 2.394e-003 1.852e-003 -2.621 -2.732 -0.111
KSO4- 1.459e-004 1.146e-004 -3.836 -3.941 -0.105
Mg 4.540e-003
MgSO4 2.360e-003 2.400e-003 -2.627 -2.620 0.007
Mg+2 2.113e-003 8.782e-004 -2.675 -3.056 -0.381
MgHCO3+ 6.575e-005 5.167e-005 -4.182 -4.287 -0.105
MgCO3 1.642e-006 1.670e-006 -5.785 -5.777 0.007
MgOH+ 3.463e-007 2.721e-007 -6.461 -6.565 -0.105
Na 3.189e-002
Na+ 3.090e-002 2.435e-002 -1.510 -1.613 -0.103
NaSO4- 9.409e-004 7.394e-004 -3.026 -3.131 -0.105
NaHCO3 5.044e-005 5.129e-005 -4.297 -4.290 0.007
NaCO3- 3.510e-006 2.759e-006 -5.455 -5.559 -0.105
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -63.093 -63.086 0.007
S(-2) 2.600e-004
HS- 1.410e-004 1.108e-004 -3.851 -3.955 -0.105
H2S 1.078e-004 1.096e-004 -3.968 -3.960 0.007
S5-2 1.302e-006 6.764e-007 -5.886 -6.170 -0.284
S4-2 8.722e-007 4.260e-007 -6.059 -6.371 -0.311
Fe(HS)2 2.745e-007 2.791e-007 -6.561 -6.554 0.007
S6-2 1.084e-007 5.938e-008 -6.965 -7.226 -0.262
Fe(HS)3- 4.286e-009 3.368e-009 -8.368 -8.473 -0.105
S-2 1.438e-009 5.486e-010 -8.842 -9.261 -0.419
S3-2 3.786e-010 1.715e-010 -9.422 -9.766 -0.344
S2-2 2.782e-011 1.178e-011 -10.556 -10.929 -0.373
S(6) 1.986e-002
SO4-2 1.260e-002 4.892e-003 -1.900 -2.311 -0.411
CaSO4 3.812e-003 3.876e-003 -2.419 -2.412 0.007
MgSO4 2.360e-003 2.400e-003 -2.627 -2.620 0.007
NaSO4- 9.409e-004 7.394e-004 -3.026 -3.131 -0.105
KSO4- 1.459e-004 1.146e-004 -3.836 -3.941 -0.105
HSO4- 3.792e-007 2.980e-007 -6.421 -6.526 -0.105
FeSO4 4.040e-008 4.108e-008 -7.394 -7.386 0.007
CaHSO4+ 1.322e-008 1.039e-008 -7.879 -7.984 -0.105
FeHSO4+ 1.163e-013 9.136e-014 -12.935 -13.039 -0.105
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -0.14 -4.85 -4.71 CaSO4
Aragonite 0.18 -8.49 -8.67 CaCO3
Artinite -6.07 1.15 7.22 MgCO3:Mg(OH)2:3H2O
Brucite -4.43 10.16 14.59 Mg(OH)2
Calcite 0.30 -8.49 -8.79 CaCO3
CH2O -14.57 -14.57 0.00 CH2O
CO2(g) -0.94 -2.74 -1.80 CO2
Dolomite 0.37 -17.50 -17.87 CaMg(CO3)2
Dolomite(d) -0.04 -17.50 -17.46 CaMg(CO3)2
Epsomite -3.47 -5.37 -1.91 MgSO4:7H2O
FeS(ppt) -1.02 -4.94 -3.92 FeS
Gypsum -0.18 -4.85 -4.67 CaSO4:2H2O
H2(g) -5.91 -9.21 -3.30 H2
H2O(g) -0.64 -0.00 0.64 H2O
H2S(g) -2.58 -3.96 -1.38 H2S
Halite -5.13 -3.47 1.66 NaCl
Huntite -3.42 -35.52 -32.10 CaMg3(CO3)4
Hydromagnesite -12.79 -25.88 -13.09 Mg5(CO3)4(OH)2:4H2O
Mackinawite -0.29 -4.94 -4.65 FeS
Magnesite -0.47 -9.01 -8.54 MgCO3
Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O
Mirabilite -6.00 -5.54 0.46 Na2SO4:10H2O
Nahcolite -3.80 -4.04 -0.24 NaHCO3
Natron -9.18 -9.19 -0.01 Na2CO3:10H2O
Nesquehonite -2.91 -9.01 -6.10 MgCO3:3H2O
O2(g) -60.01 -63.09 -3.07 O2
Portlandite -9.55 10.68 20.23 Ca(OH)2
Pyrite 7.95 -9.59 -17.54 FeS2
Siderite -2.45 -13.55 -11.10 FeCO3
Siderite(d)(3) -3.10 -13.55 -10.45 FeCO3
Sulfur -2.20 -16.57 -14.37 S
Sylvite -4.59 -4.59 0.00 KCl
Thenardite -5.31 -5.54 -0.23 Na2SO4
Thermonatrite -9.07 -9.18 -0.11 Na2CO3:H2O
Trona -10.94 -13.22 -2.29 NaHCO3:Na2CO3:2H2O
---------------------------------------------
Beginning of inverse modeling 1 calculations.
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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 + 0.000e+000 = 4.016e-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 + -5.307e-005 = 1.147e-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 5.256e-003 + 0.000e+000 = 5.256e-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) 1.215e-009 + 0.000e+000 = 1.215e-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 + -1.258e-003 = 3.063e-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 + -0.652815 = 12.8472
13C CH2O -25 + 3.57838 = -21.4216
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 1.118e-002 1.022e-002 1.193e-002 CaMg(CO3)2
Calcite -2.393e-002 -2.567e-002 -2.144e-002 CaCO3
Anhydrite 2.288e-002 2.077e-002 2.348e-002 CaSO4
CH2O 4.140e-003 3.006e-003 5.274e-003 CH2O
Goethite 9.648e-004 6.542e-004 1.275e-003 FeOOH
Pyrite -9.654e-004 -1.274e-003 -6.562e-004 FeS2
MgX2 -7.651e-003 -8.575e-003 -6.972e-003 MgX2
NaX 1.530e-002 1.394e-002 1.715e-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) 9.648e-004
H(0) -1.215e-009
S(-2) -2.191e-003
Sum of residuals (epsilons in documentation): 2.685e+000
Sum of delta/uncertainty limit: 4.716e+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 + 1.136e-004 = 4.414e-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 + 5.919e-002 = 6.669e+000
Alkalinity 5.256e-003 + 0.000e+000 = 5.256e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 6.870e-003 + -2.592e-004 = 6.611e-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) 1.215e-009 + 0.000e+000 = 1.215e-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 + -1.258e-003 = 3.063e-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 + -0.119761 = 13.3802
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 5.443e-003 4.995e-003 5.838e-003 CaMg(CO3)2
Calcite -1.214e-002 -1.333e-002 -1.099e-002 CaCO3
Anhydrite 2.252e-002 2.077e-002 2.297e-002 CaSO4
CH2O 3.455e-003 3.006e-003 4.297e-003 CH2O
Goethite 7.820e-004 6.542e-004 1.015e-003 FeOOH
Pyrite -7.826e-004 -1.014e-003 -6.562e-004 FeS2
Ca.75Mg.25X2 -7.651e-003 -8.575e-003 -6.972e-003 Ca.75Mg.25X2
NaX 1.530e-002 1.394e-002 1.715e-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) 7.820e-004
H(0) -1.215e-009
S(-2) -1.825e-003
Sum of residuals (epsilons in documentation): 4.216e+000
Sum of delta/uncertainty limit: 8.253e+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
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End of simulation.
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Reading input data for simulation 2.
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End of run.
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