Inverse Modeling with PHREEQC

A) Pen and paper problem:

Recharge water is pure water.
Well water has total Ca of 8.3 mmol/L and total DIC of 16.0 mmol/L
If reactants assumed are Calcite (CaCO3) and carbon dioxide (CO2).
Equations are:
Ca CaCO3 8.3
C CaCO3 CO2 16.0
Therefore, CO2 7.7

and

pure water 8.3 CaCO3 7.7 CO2 water # 2

B) Walkthrough PHREEQC problem:

Output results
Beginning of inverse modeling calculations.
------------------------------------------Solution 1:
Input
7.400e+000
4.086e-003
0.000e+000
4.400e-003
1.200e-003
0.000e+000
9.000e-004
0.000e+000
0.000e+000
0.000e+000

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -5.688e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=

Input+Delta
7.400e+000
4.086e-003
0.000e+000
4.400e-003
1.143e-003
0.000e+000
9.000e-004
0.000e+000
0.000e+000
0.000e+000

Input
7.200e+000
4.454e-003
0.000e+000
4.800e-003
2.300e-003
2.238e-010
1.700e-003
0.000e+000
2.500e-004
1.700e-003

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -7.323e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=

Input+Delta
7.200e+000
4.454e-003
0.000e+000
4.800e-003
2.227e-003
2.238e-010
1.700e-003
0.000e+000
2.500e-004
1.700e-003

Solution fractions:
Solution
1
9.999e-001
Solution
2
1.000e+000

Minimum
9.999e-001
1.000e+000

pH
Alkalinity
C(-4)
C(4)
Ca
H(0)
Mg
O(0)
S(-2)
S(6)
Solution 2:
pH
Alkalinity
C(-4)
C(4)
Ca
H(0)
Mg
O(0)
S(-2)
S(6)

Maximum
9.999e-001
1.000e+000

Phase mole transfers:

Calcite
-1.666e-003
Dolomite
8.001e-004
Gypsum
1.950e-003
CH2O
5.000e-004
CO2(g)
-3.349e-005

Minimum
-2.052e-003
6.701e-004
1.853e-003
4.750e-004
-3.462e-004

Maximum
-1.324e-003
9.301e-004
2.048e-003
5.250e-004
2.383e-004

CaCO3
CaMg(CO3)2
CaSO4:2H2O
CH2O
CO2

Redox mole transfers:

C(-4)
2.500e-004
H(0)
-2.238e-010
S(-2)
-2.500e-004
Sum of residuals (epsilons in documentation):
1.585e+000
Sum of delta/uncertainty limit:
1.585e+000
Maximum fractional error in element concentration:
4.740e-002
===============================================================================
Solution 1:
Input
7.400e+000
4.086e-003
0.000e+000
4.400e-003
1.200e-003
0.000e+000
9.000e-004
0.000e+000
0.000e+000
0.000e+000

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -5.688e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=

Input+Delta
7.400e+000
4.086e-003
0.000e+000
4.400e-003
1.143e-003
0.000e+000
9.000e-004
0.000e+000
0.000e+000
0.000e+000

Input
7.200e+000
4.454e-003
0.000e+000
4.800e-003
2.300e-003
2.238e-010
1.700e-003
0.000e+000
2.500e-004
1.700e-003

Delta
+ 0.000e+000
+ 5.409e-005
+ 0.000e+000
+ 6.053e-005
+ -4.619e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=

Input+Delta
7.200e+000
4.508e-003
0.000e+000
4.861e-003
2.254e-003
2.238e-010
1.700e-003
0.000e+000
2.500e-004
1.700e-003

Solution fractions:
Solution
1
9.999e-001
Solution
2
1.000e+000

Minimum
9.999e-001
1.000e+000

Maximum
9.999e-001
1.000e+000

Phase mole transfers:

Calcite
-1.639e-003
Dolomite
8.001e-004
Gypsum
1.950e-003
CH2O
5.000e-004

Minimum
-1.995e-003
6.701e-004
1.853e-003
4.750e-004

Maximum
-1.324e-003
9.301e-004
2.048e-003
5.250e-004

pH
Alkalinity
C(-4)
C(4)
Ca
H(0)
Mg
O(0)
S(-2)
S(6)
Solution 2:
pH
Alkalinity
C(-4)
C(4)
Ca
H(0)
Mg
O(0)
S(-2)
S(6)

CaCO3
CaMg(CO3)2
CaSO4:2H2O
CH2O

Redox mole transfers:

C(-4)
2.500e-004
H(0)
-2.238e-010
S(-2)
-2.500e-004
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

1.845e+000
1.845e+000
4.740e-002

Model contains minimum number of phases.

===============================================================================

Summary of inverse modeling:

Number of models found: 2
Number of minimal models found: 1
Number of infeasible sets of phases saved: 5
Number of calls to cl1: 32
-----------------End of simulation.

C) Sierra Nevada spring waters problem:

1) Results with all uncertainties set to 0.05 (three models found)
Solution 1:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si

Input
6.200e+000
0.000e+000
3.280e-004
0.000e+000
7.825e-004
7.800e-005
1.400e-005
0.000e+000
2.800e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
3.173e-002
0.000e+000
1.400e-005
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.232e+000
0.000e+000
3.420e-004
0.000e+000
7.825e-004
7.800e-005
1.400e-005
0.000e+000
2.800e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

Input
6.800e+000
0.000e+000
8.951e-004
0.000e+000
1.199e-003
2.600e-004
3.000e-005
0.000e+000
4.000e-005
7.101e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
6.001e-006
0.000e+000
0.000e+000
1.999e-006
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.800e+000
0.000e+000
8.951e-004
0.000e+000
1.199e-003
2.660e-004
3.000e-005
0.000e+000
4.200e-005
7.101e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

Solution 2:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si

Solution fractions:
Solution
1
1.000e+000
Solution
2
1.000e+000

Minimum
1.000e+000
1.000e+000

Maximum
1.000e+000
1.000e+000

Phase mole transfers:

Halite
1.600e-005
Gypsum
1.500e-005
Kaolinite
-3.355e-005
Ca-Montmorillon
-8.135e-005
CO2(g)
2.971e-004
Calcite
1.196e-004
Biotite
1.400e-005

Minimum
1.380e-005
1.325e-005
-7.899e-005
-1.316e-004
1.787e-004
8.237e-005
1.233e-005

Maximum
1.820e-005
1.675e-005
0.000e+000
-2.076e-005
4.105e-004
1.448e-004
1.540e-005

NaCl
CaSO4:2H2O
Al2Si2O5(OH)4
Ca0.165Al2.33Si3.67O10(OH)2
CO2
CaCO3
KMg3AlSi3O10(OH)2

Plagioclase

1.758e-004

1.406e-004

2.111e-004

Na0.62Ca0.38Al1.38Si2.62O8

Redox mole transfers:

Sum of residuals (epsilons in documentation):
2.949e+000
Sum of delta/uncertainty limit:
2.949e+000
Maximum fractional error in element concentration:
4.998e-002
===============================================================================
Solution 1:
Input
6.200e+000
0.000e+000
3.280e-004
0.000e+000
7.825e-004
7.800e-005
1.400e-005
0.000e+000
2.800e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

Delta
+ 1.654e-002
+ 0.000e+000
+ 7.300e-006
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -6.700e-006
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 4.625e-006

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.217e+000
0.000e+000
3.353e-004
0.000e+000
7.825e-004
7.800e-005
1.400e-005
0.000e+000
2.800e-005
2.900e-005
1.273e-004
0.000e+000
0.000e+000
1.000e-005
2.776e-004

Input
6.800e+000
0.000e+000
8.951e-004
0.000e+000
1.199e-003
2.600e-004
3.000e-005
0.000e+000
4.000e-005
7.101e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 1.999e-006
+ 0.000e+000
+ 1.200e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.050e-005

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.800e+000
0.000e+000
8.951e-004
0.000e+000
1.199e-003
2.600e-004
3.000e-005
0.000e+000
4.200e-005
7.101e-005
2.710e-004
0.000e+000
0.000e+000
2.500e-005
3.895e-004

Solution fractions:
Solution
1
1.000e+000
Solution
2
1.000e+000

Minimum
1.000e+000
1.000e+000

Maximum
1.000e+000
1.000e+000

Phase mole transfers:

Halite
1.600e-005
Gypsum
1.500e-005
Ca-Montmorillon
-1.280e-004
CO2(g)
3.069e-004
Calcite
1.099e-004
Biotite
1.400e-005
Plagioclase
2.060e-004

Minimum
1.380e-005
1.325e-005
-1.316e-004
1.973e-004
8.966e-005
1.233e-005
1.813e-004

Maximum
1.820e-005
1.675e-005
-1.140e-004
4.037e-004
1.356e-004
1.540e-005
2.111e-004

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si
Solution 2:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si

NaCl
CaSO4:2H2O
Ca0.165Al2.33Si3.67O10(OH)2
CO2
CaCO3
KMg3AlSi3O10(OH)2
Na0.62Ca0.38Al1.38Si2.62O8

Redox mole transfers:

Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

5.041e+000
5.041e+000
5.000e-002

Model contains minimum number of phases.

===============================================================================
Solution 1:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si

Input
6.200e+000
0.000e+000
3.280e-004
0.000e+000
7.825e-004
7.800e-005
1.400e-005
0.000e+000
2.800e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
3.173e-002
0.000e+000
1.400e-005
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.232e+000
0.000e+000
3.420e-004
0.000e+000
7.825e-004
7.800e-005
1.400e-005
0.000e+000
2.800e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

Input
6.800e+000
0.000e+000
8.951e-004
0.000e+000
1.199e-003
2.600e-004
3.000e-005
0.000e+000
4.000e-005
7.101e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
6.001e-006
0.000e+000
0.000e+000
1.999e-006
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.800e+000
0.000e+000
8.951e-004
0.000e+000
1.199e-003
2.660e-004
3.000e-005
0.000e+000
4.200e-005
7.101e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

Solution 2:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si

Solution fractions:
Solution
1
1.000e+000
Solution
2
1.000e+000

Minimum
1.000e+000
1.000e+000

Maximum
1.000e+000
1.000e+000

Phase mole transfers:

Halite
1.600e-005
Gypsum
1.500e-005
Kaolinite
-1.283e-004
CO2(g)
3.105e-004
Calcite
1.062e-004
Chalcedony
-1.090e-004
Biotite
1.400e-005
Plagioclase
1.758e-004

Minimum
1.380e-005
1.325e-005
-1.533e-004
1.906e-004
6.816e-005
-1.897e-004
1.233e-005
1.406e-004

Maximum
1.820e-005
1.675e-005
-1.032e-004
4.254e-004
1.322e-004
-2.782e-005
1.540e-005
2.111e-004

NaCl
CaSO4:2H2O
Al2Si2O5(OH)4
CO2
CaCO3
SiO2
KMg3AlSi3O10(OH)2
Na0.62Ca0.38Al1.38Si2.62O8

Redox mole transfers:

Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

2.949e+000
2.949e+000
4.998e-002

Model contains minimum number of phases.

===============================================================================
Summary of inverse modeling:

Number of models found: 3

Number of minimal models found: 2
Number of infeasible sets of phases saved: 19
Number of calls to cl1: 80
-----------------End of simulation.

2) Results with uncertainties set to 0.025 (except for initial Ca set at 0.05)
Two models found:
Solution 1:
Input
6.200e+000
0.000e+000
3.280e-004
0.000e+000
7.825e-004
7.800e-005
1.400e-005
0.000e+000
2.800e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

Delta
+ 1.246e-002
+ 0.000e+000
+ 5.500e-006
+ 0.000e+000
+ 0.000e+000
+ -3.900e-006
+ 0.000e+000
+ 0.000e+000
+ -7.000e-007
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.212e+000
0.000e+000
3.335e-004
0.000e+000
7.825e-004
7.410e-005
1.400e-005
0.000e+000
2.730e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

Input
6.800e+000
0.000e+000
8.951e-004
0.000e+000
1.199e-003
2.600e-004
3.000e-005
0.000e+000
4.000e-005
7.101e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

Delta
+ -3.407e-003
+ 0.000e+000
+ -1.796e-006
+ 0.000e+000
+ 0.000e+000
+ 6.501e-006
+ 0.000e+000
+ 0.000e+000
+ 1.000e-006
+ -8.979e-007
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.797e+000
0.000e+000
8.933e-004
0.000e+000
1.199e-003
2.665e-004
3.000e-005
0.000e+000
4.100e-005
7.011e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

Solution fractions:
Solution
1
1.000e+000
Solution
2
1.000e+000

Minimum
1.000e+000
1.000e+000

Maximum
1.000e+000
1.000e+000

Phase mole transfers:

Halite
1.600e-005
Gypsum
1.500e-005
Kaolinite
-3.392e-005
Ca-Montmorillon
-8.090e-005
CO2(g)
2.928e-004
Calcite
1.240e-004
Biotite
1.370e-005
Plagioclase
1.758e-004

Minimum
1.490e-005
1.413e-005
-5.587e-005
-1.100e-004
2.363e-004
1.007e-004
1.317e-005
1.582e-004

Maximum
1.710e-005
1.588e-005
-1.224e-005
-5.154e-005
3.563e-004
1.309e-004
1.370e-005
1.935e-004

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si
Solution 2:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si

NaCl
CaSO4:2H2O
Al2Si2O5(OH)4
Ca0.165Al2.33Si3.67O10(OH)2
CO2
CaCO3
KMg3AlSi3O10(OH)2
Na0.62Ca0.38Al1.38Si2.62O8

Redox mole transfers:

Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

5.574e+000
5.574e+000
5.000e-002

Model contains minimum number of phases.

===============================================================================
Solution 1:
Input
6.200e+000
0.000e+000
3.280e-004
0.000e+000
7.825e-004
7.800e-005
1.400e-005
0.000e+000
2.800e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

Delta
+ 1.246e-002
+ 0.000e+000
+ 5.500e-006
+ 0.000e+000
+ 0.000e+000
+ -3.900e-006
+ 0.000e+000
+ 0.000e+000
+ -7.000e-007
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.212e+000
0.000e+000
3.335e-004
0.000e+000
7.825e-004
7.410e-005
1.400e-005
0.000e+000
2.730e-005
2.900e-005
1.340e-004
0.000e+000
0.000e+000
1.000e-005
2.730e-004

Input
6.800e+000
0.000e+000
8.951e-004
0.000e+000
1.199e-003
2.600e-004
3.000e-005
0.000e+000
4.000e-005
7.101e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

Delta
+ -3.407e-003
+ 0.000e+000
+ -1.796e-006
+ 0.000e+000
+ 0.000e+000
+ 6.501e-006
+ 0.000e+000
+ 0.000e+000
+ 1.000e-006
+ -8.980e-007
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.797e+000
0.000e+000
8.933e-004
0.000e+000
1.199e-003
2.665e-004
3.000e-005
0.000e+000
4.100e-005
7.011e-005
2.590e-004
0.000e+000
0.000e+000
2.500e-005
4.100e-004

Solution fractions:
Solution
1
1.000e+000
Solution
2
1.000e+000

Minimum
1.000e+000
1.000e+000

Maximum
1.000e+000
1.000e+000

Phase mole transfers:

Halite
1.600e-005
Gypsum
1.500e-005
Kaolinite
-1.282e-004
CO2(g)
3.061e-004
Calcite
1.106e-004
Chalcedony
-1.084e-004
Biotite
1.370e-005
Plagioclase
1.758e-004

Minimum
1.490e-005
1.413e-005
-1.403e-004
2.490e-004
8.680e-005
-1.473e-004
1.317e-005
1.582e-004

Maximum
1.710e-005
1.588e-005
-1.159e-004
3.703e-004
1.182e-004
-6.906e-005
1.370e-005
1.935e-004

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si
Solution 2:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si

NaCl
CaSO4:2H2O
Al2Si2O5(OH)4
CO2
CaCO3
SiO2
KMg3AlSi3O10(OH)2
Na0.62Ca0.38Al1.38Si2.62O8

Redox mole transfers:

Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

5.574e+000
5.574e+000
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: 20
Number of calls to cl1: 62
-----------------End of simulation.

D) Pinal Creek problem (evolution of an Fe(II)-rich acidic plume after

reaction with carbonates and Mn-oxides):
Results with uncertainties set to 0.05 (nine models found) and Cl included in the balance equation.
------------------------------------------Beginning of inverse modeling calculations.
------------------------------------------Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 2:

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 1.984e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.645e-004
+ 0.000e+000
+ 0.000e+000
+ -1.376e-003
+ 0.000e+000
+ 0.000e+000

Input+Delta
= 4.130e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 4.184e-003
= 1.259e-002
= 4.167e-003
= 1.063e-002
= 1.179e-006
= 0.000e+000
= 6.656e-003
= 1.310e-003
= 0.000e+000
= 5.025e-003
= 0.000e+000
= 0.000e+000
= 3.273e-002
= 1.432e-003
= 2.627e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.427e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

well 504

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 3:

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003
1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002
1.432e-003
2.627e-005

Input
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Input+Delta
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.069e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

well 503
Input

Delta

Input+Delta

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003
3.093e-005

+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.823e-004
+ -1.623e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 1.877e-004
+ 0.000e+000
+ 0.000e+000
+ 1.228e-003
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.539e-002
3.154e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.942e-003
0.000e+000
0.000e+000
2.578e-002
1.533e-003
3.093e-005

Solution fractions:
Solution
1
7.399e-001
Solution
2
2.602e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
2.509e-003
Dolomite
8.545e-004
Gypsum
1.514e-003
Gibbsite
-4.216e-004
Goethite
-7.869e-003
Rhodochrosite
-2.676e-003
Pyrolusite
3.826e-003
Chalcedony
-3.340e-003
Tremolite
4.621e-004
Celestite
1.050e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaCO3
CaMg(CO3)2
CaSO4:2H2O
Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
Ca2Mg5Si8O22(OH)2
SrSO4

Redox mole transfers:

Fe(3)
-7.868e-003
O(0)
1.080e-004
Sum of residuals (epsilons in documentation):
4.994e+000
Sum of delta/uncertainty limit:
6.312e+000
Maximum fractional error in element concentration:
5.000e-002
===============================================================================
Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003
1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
3.609e-004
1.984e-004
-3.576e-004
0.000e+000
0.000e+000
-3.328e-004
0.000e+000
0.000e+000
-2.645e-004
0.000e+000
0.000e+000
-1.705e-003

Input+Delta
= 4.130e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 4.184e-003
= 1.295e-002
= 4.167e-003
= 1.028e-002
= 1.179e-006
= 0.000e+000
= 6.323e-003
= 1.310e-003
= 0.000e+000
= 5.025e-003
= 0.000e+000
= 0.000e+000
= 3.240e-002

Si
Sr

0.000e+000
0.000e+000

=
=

1.432e-003
2.627e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.427e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.069e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Input
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003
3.093e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -7.938e-004
+ -1.585e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 3.165e-004
+ 0.000e+000
+ 0.000e+000
+ 3.552e-005
+ 0.000e+000
+ 0.000e+000
+ 1.228e-003
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.508e-002
3.012e-003
1.739e-008
5.804e-010
0.000e+000
8.573e-003
2.119e-003
0.000e+000
3.790e-003
0.000e+000
0.000e+000
2.578e-002
1.533e-003
3.093e-005

Solution fractions:
Solution
1
7.034e-001
Solution
2
2.967e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Dolomite
1.913e-003
Gypsum
2.936e-003
Gibbsite
-3.965e-004
Goethite
-7.229e-003
Rhodochrosite
-2.293e-003
Pyrolusite
3.491e-003
Chalcedony
-2.843e-003
Tremolite
4.045e-004
Celestite
1.132e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Solution 2:

+
+

well 504

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 3:

1.432e-003
2.627e-005

Input
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

well 503

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

Redox mole transfers:

Fe(3)
-7.228e-003

CaMg(CO3)2
CaSO4:2H2O
Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
Ca2Mg5Si8O22(OH)2
SrSO4

O(0)

1.232e-004

Sum of residuals (epsilons in documentation):

Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

7.881e+000
9.997e+000
5.000e-002

Model contains minimum number of phases.

===============================================================================
Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 2:

Delta
+ 4.216e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.092e-004
+ 0.000e+000
+ 1.984e-004
+ 5.317e-004
+ 0.000e+000
+ 0.000e+000
+ 3.328e-004
+ 0.000e+000
+ 0.000e+000
+ -2.645e-004
+ 0.000e+000
+ 0.000e+000
+ -5.113e-004
+ 0.000e+000
+ 0.000e+000

Input+Delta
= 4.134e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 3.975e-003
= 1.259e-002
= 4.167e-003
= 1.117e-002
= 1.179e-006
= 0.000e+000
= 6.988e-003
= 1.310e-003
= 0.000e+000
= 5.025e-003
= 0.000e+000
= 0.000e+000
= 3.360e-002
= 1.432e-003
= 2.627e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.273e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.308e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.090e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.185e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Delta
+ -2.509e-002
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 2.896e-004
+ 0.000e+000
+ -5.959e-006
+ 0.000e+000

=
=
=
=
=
=
=
=

Input+Delta
5.565e+000
8.556e-005
1.086e-003
0.000e+000
6.081e-003
1.588e-002
3.165e-003
1.739e-008

well 504

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 3:

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003
1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002
1.432e-003
2.627e-005

Input
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

well 503

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)

Input
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008

Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003
3.093e-005

+ 0.000e+000
+ 0.000e+000
+ -4.128e-004
+ -1.000e-004
+ 0.000e+000
+ 1.877e-004
+ 0.000e+000
+ 0.000e+000
+ 1.192e-003
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=

5.804e-010
0.000e+000
7.844e-003
2.019e-003
0.000e+000
3.942e-003
0.000e+000
0.000e+000
2.574e-002
1.533e-003
3.093e-005

Solution fractions:
Solution
1
7.425e-001
Solution
2
2.577e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Anorthite
3.008e-003
Dolomite
2.489e-003
Gypsum
7.512e-004
Gibbsite
-6.440e-003
Goethite
-8.292e-003
Rhodochrosite
-2.992e-003
Pyrolusite
4.039e-003
Chalcedony
-5.662e-003
Celestite
1.044e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaAl2Si2O8
CaMg(CO3)2
CaSO4:2H2O
Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
SrSO4

Redox mole transfers:

Fe(3)
-8.291e-003
O(0)
1.070e-004
Sum of residuals (epsilons in documentation):
9.815e+000
Sum of delta/uncertainty limit:
1.225e+001
Maximum fractional error in element concentration:
5.000e-002
===============================================================================
Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 2:

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003
1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002
1.432e-003
2.627e-005

Delta
+ 4.216e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.092e-004
+ 0.000e+000
+ 1.984e-004
+ 5.317e-004
+ 0.000e+000
+ 0.000e+000
+ 3.328e-004
+ 0.000e+000
+ 0.000e+000
+ -2.645e-004
+ 0.000e+000
+ 0.000e+000
+ -5.113e-004
+ 0.000e+000
+ 0.000e+000

Input+Delta
= 4.134e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 3.975e-003
= 1.259e-002
= 4.167e-003
= 1.117e-002
= 1.179e-006
= 0.000e+000
= 6.988e-003
= 1.310e-003
= 0.000e+000
= 5.025e-003
= 0.000e+000
= 0.000e+000
= 3.360e-002
= 1.432e-003
= 2.627e-005

well 504

pH
Al
Alkalinity

Input
7.050e+000
3.708e-008
3.722e-003

+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000

=
=
=

Input+Delta
7.050e+000
3.708e-008
3.722e-003

C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 3:

0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

+ 0.000e+000
+ 0.000e+000
+ -2.273e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.308e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

0.000e+000
4.435e-003
1.090e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.185e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Delta
-2.509e-002
0.000e+000
0.000e+000
0.000e+000
2.896e-004
-7.512e-004
-5.973e-006
0.000e+000
0.000e+000
0.000e+000
-4.128e-004
-1.002e-004
0.000e+000
1.877e-004
0.000e+000
0.000e+000
4.406e-004
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
5.565e+000
8.556e-005
1.086e-003
0.000e+000
6.081e-003
1.513e-002
3.165e-003
1.739e-008
5.804e-010
0.000e+000
7.844e-003
2.019e-003
0.000e+000
3.942e-003
0.000e+000
0.000e+000
2.499e-002
1.533e-003
3.093e-005

well 503

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

Input
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003
3.093e-005

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Solution fractions:
Solution
1
7.425e-001
Solution
2
2.578e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Anorthite
3.008e-003
Dolomite
2.489e-003
Gibbsite
-6.440e-003
Goethite
-8.292e-003
Rhodochrosite
-2.992e-003
Pyrolusite
4.039e-003
Chalcedony
-5.662e-003
Celestite
1.044e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaAl2Si2O8
CaMg(CO3)2
Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
SrSO4

Redox mole transfers:

Fe(3)
-8.291e-003
O(0)
1.070e-004
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

1.015e+001
1.258e+001
5.000e-002

Model contains minimum number of phases.

===============================================================================

Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 2:

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 6.294e-004
+ 1.984e-004
+ 5.317e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.645e-004
+ 0.000e+000
+ 0.000e+000
+ -2.146e-004
+ 0.000e+000
+ 0.000e+000

Input+Delta
= 4.130e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 4.184e-003
= 1.322e-002
= 4.167e-003
= 1.117e-002
= 1.179e-006
= 0.000e+000
= 6.656e-003
= 1.310e-003
= 0.000e+000
= 5.025e-003
= 0.000e+000
= 0.000e+000
= 3.389e-002
= 1.432e-003
= 2.627e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.273e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.308e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.090e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.185e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -7.938e-004
+ -5.886e-006
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.489e-004
+ 0.000e+000
+ 0.000e+000
+ 1.877e-004
+ 0.000e+000
+ 0.000e+000
+ 6.620e-004
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.508e-002
3.165e-003
1.739e-008
5.804e-010
0.000e+000
8.008e-003
2.119e-003
0.000e+000
3.942e-003
0.000e+000
0.000e+000
2.521e-002
1.533e-003

well 504

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 3:

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003
1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002
1.432e-003
2.627e-005

Input
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

well 503

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si

Input
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003

Sr

3.093e-005

0.000e+000

3.093e-005

Solution fractions:
Solution
1
7.425e-001
Solution
2
2.576e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
3.567e-003
Dolomite
4.340e-004
Gibbsite
-4.234e-004
Goethite
-8.292e-003
Rhodochrosite
-2.892e-003
Pyrolusite
4.039e-003
Chalcedony
-3.592e-003
Tremolite
4.933e-004
Celestite
1.044e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaCO3
CaMg(CO3)2
Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
Ca2Mg5Si8O22(OH)2
SrSO4

Redox mole transfers:

Fe(3)
-8.291e-003
O(0)
1.069e-004
Sum of residuals (epsilons in documentation):
6.606e+000
Sum of delta/uncertainty limit:
8.714e+000
Maximum fractional error in element concentration:
5.000e-002
===============================================================================
Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 2:

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003
1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002
1.432e-003
2.627e-005

Delta
+ -6.557e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 3.253e-005
+ 7.589e-005
+ 1.984e-004
+ 5.317e-004
+ 0.000e+000
+ 0.000e+000
+ 3.328e-004
+ 0.000e+000
+ 0.000e+000
+ -2.645e-004
+ 0.000e+000
+ 0.000e+000
+ -4.354e-004
+ 0.000e+000
+ 0.000e+000

Input+Delta
= 4.129e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 4.216e-003
= 1.266e-002
= 4.167e-003
= 1.117e-002
= 1.179e-006
= 0.000e+000
= 6.988e-003
= 1.310e-003
= 0.000e+000
= 5.025e-003
= 0.000e+000
= 0.000e+000
= 3.367e-002
= 1.432e-003
= 2.627e-005

well 504

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)

Input
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000

+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
0.000e+000
0.000e+000
4.546e-005
0.000e+000
5.411e-005
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.050e+000
3.708e-008
3.767e-003
0.000e+000
4.489e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000

Na
O(0)
S(-2)
S(6)
Si
Sr

+ -4.308e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=

8.185e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Input
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003
3.093e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -7.938e-004
+ -5.885e-006
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.128e-004
+ 0.000e+000
+ 0.000e+000
+ 1.877e-004
+ 0.000e+000
+ 0.000e+000
+ 4.981e-004
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.508e-002
3.165e-003
1.739e-008
5.804e-010
0.000e+000
7.844e-003
2.119e-003
0.000e+000
3.942e-003
0.000e+000
0.000e+000
2.505e-002
1.533e-003
3.093e-005

Solution fractions:
Solution
1
7.425e-001
Solution
2
2.576e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
4.397e-003
Gibbsite
-4.234e-004
Goethite
-8.292e-003
Rhodochrosite
-2.892e-003
Pyrolusite
4.039e-003
Chalcedony
-3.628e-003
Tremolite
4.979e-004
Celestite
1.044e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Solution 3:

8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

well 503

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

CaCO3
Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
Ca2Mg5Si8O22(OH)2
SrSO4

Redox mole transfers:

Fe(3)
-8.291e-003
O(0)
1.069e-004
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

7.201e+000
9.476e+000
5.000e-002

Model contains minimum number of phases.

===============================================================================
Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003

Delta
+ -6.562e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 3.256e-005
+ 0.000e+000
+ 1.984e-004

Input+Delta
= 4.129e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 4.216e-003
= 1.259e-002
= 4.167e-003

Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

+ 5.317e-004
+ 0.000e+000
+ 0.000e+000
+ 3.328e-004
+ 0.000e+000
+ 0.000e+000
+ -2.645e-004
+ 0.000e+000
+ 0.000e+000
+ -5.113e-004
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=

1.117e-002
1.179e-006
0.000e+000
6.988e-003
1.310e-003
0.000e+000
5.025e-003
0.000e+000
0.000e+000
3.360e-002
1.432e-003
2.627e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 4.546e-005
+ 0.000e+000
+ 5.411e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.308e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.050e+000
3.708e-008
3.767e-003
0.000e+000
4.489e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.185e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Input
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003
3.093e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -6.431e-005
+ -5.872e-006
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.128e-004
+ 0.000e+000
+ 0.000e+000
+ 1.877e-004
+ 0.000e+000
+ 0.000e+000
+ 1.228e-003
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.581e-002
3.165e-003
1.739e-008
5.804e-010
0.000e+000
7.844e-003
2.119e-003
0.000e+000
3.942e-003
0.000e+000
0.000e+000
2.578e-002
1.533e-003
3.093e-005

Solution fractions:
Solution
1
7.426e-001
Solution
2
2.575e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
4.397e-003
Gypsum
7.857e-004

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Solution 2:

well 504

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 3:

1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002
1.432e-003
2.627e-005

Input
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

well 503

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

CaCO3
CaSO4:2H2O

Gibbsite
Goethite
Rhodochrosite
Pyrolusite
Chalcedony
Tremolite
Celestite

-4.234e-004
-8.292e-003
-2.892e-003
4.039e-003
-3.628e-003
4.979e-004
1.044e-005

0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
Ca2Mg5Si8O22(OH)2
SrSO4

Redox mole transfers:

Fe(3)
-8.292e-003
O(0)
1.069e-004
Sum of residuals (epsilons in documentation):
6.820e+000
Sum of delta/uncertainty limit:
9.075e+000
Maximum fractional error in element concentration:
5.000e-002
===============================================================================
Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 2:

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 1.984e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.645e-004
+ 0.000e+000
+ 0.000e+000
+ -1.376e-003
+ 0.000e+000
+ 0.000e+000

Input+Delta
= 4.130e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 4.184e-003
= 1.259e-002
= 4.167e-003
= 1.063e-002
= 1.179e-006
= 0.000e+000
= 6.656e-003
= 1.310e-003
= 0.000e+000
= 5.025e-003
= 0.000e+000
= 0.000e+000
= 3.273e-002
= 1.432e-003
= 2.627e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.427e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

well 504

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 3:

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003
1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002
1.432e-003
2.627e-005

Input
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Input+Delta
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.069e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

well 503
Input

Delta

Input+Delta

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003
3.093e-005

+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.823e-004
+ -1.628e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 1.877e-004
+ 0.000e+000
+ 0.000e+000
+ 1.228e-003
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.539e-002
3.154e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.942e-003
0.000e+000
0.000e+000
2.578e-002
1.533e-003
3.093e-005

Solution fractions:
Solution
1
7.399e-001
Solution
2
2.603e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Anorthite
1.756e-003
Dolomite
2.109e-003
Gypsum
1.515e-003
Gibbsite
-3.934e-003
Goethite
-7.869e-003
Rhodochrosite
-2.676e-003
Pyrolusite
3.826e-003
Chalcedony
-4.846e-003
Tremolite
2.113e-004
Celestite
1.050e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaAl2Si2O8
CaMg(CO3)2
CaSO4:2H2O
Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
Ca2Mg5Si8O22(OH)2
SrSO4

Redox mole transfers:

Fe(3)
-7.868e-003
O(0)
1.081e-004
Sum of residuals (epsilons in documentation):
4.994e+000
Sum of delta/uncertainty limit:
6.312e+000
Maximum fractional error in element concentration:
5.000e-002
===============================================================================
Solution 1:

well 402

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)

Input
4.130e+000
6.854e-004
-1.176e-004
0.000e+000
4.184e-003
1.259e-002
3.969e-003
1.063e-002
1.179e-006
0.000e+000
6.656e-003
1.310e-003
0.000e+000
5.290e-003
0.000e+000
0.000e+000
3.411e-002

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 6.294e-004
+ 1.984e-004
+ 5.317e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.645e-004
+ 0.000e+000
+ 0.000e+000
+ -2.146e-004

Input+Delta
= 4.130e+000
= 6.854e-004
= -1.176e-004
= 0.000e+000
= 4.184e-003
= 1.322e-002
= 4.167e-003
= 1.117e-002
= 1.179e-006
= 0.000e+000
= 6.656e-003
= 1.310e-003
= 0.000e+000
= 5.025e-003
= 0.000e+000
= 0.000e+000
= 3.389e-002

Si
Sr

0.000e+000
0.000e+000

=
=

1.432e-003
2.627e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.273e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.308e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.090e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.185e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

Input
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.588e-002
3.171e-003
1.739e-008
5.804e-010
0.000e+000
8.257e-003
2.119e-003
0.000e+000
3.755e-003
0.000e+000
0.000e+000
2.455e-002
1.533e-003
3.093e-005

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -7.938e-004
+ -5.954e-006
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.499e-004
+ 0.000e+000
+ 0.000e+000
+ 1.877e-004
+ 0.000e+000
+ 0.000e+000
+ 6.611e-004
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
5.590e+000
8.556e-005
1.086e-003
0.000e+000
5.791e-003
1.508e-002
3.165e-003
1.739e-008
5.804e-010
0.000e+000
8.007e-003
2.119e-003
0.000e+000
3.942e-003
0.000e+000
0.000e+000
2.521e-002
1.533e-003
3.093e-005

Solution fractions:
Solution
1
7.425e-001
Solution
2
2.577e-001
Solution
3
1.000e+000

Minimum
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000

Phase mole transfers:

Anorthite
2.498e-003
Dolomite
2.217e-003
Gibbsite
-5.418e-003
Goethite
-8.292e-003
Rhodochrosite
-2.892e-003
Pyrolusite
4.039e-003
Chalcedony
-5.733e-003
Tremolite
1.365e-004
Celestite
1.044e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Solution 2:

+
+

well 504

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr
Solution 3:

1.432e-003
2.627e-005

Input
7.050e+000
3.708e-008
3.722e-003
0.000e+000
4.435e-003
1.113e-003
2.737e-004
0.000e+000
1.791e-008
0.000e+000
6.419e-004
0.000e+000
0.000e+000
8.616e-004
4.152e-004
0.000e+000
1.479e-004
4.495e-004
3.825e-006

well 503

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Mn(2)
Mn(3)
Na
O(0)
S(-2)
S(6)
Si
Sr

Redox mole transfers:

Fe(3)
-8.291e-003

CaAl2Si2O8
CaMg(CO3)2
Al(OH)3
FeOOH
MnCO3
MnO2
SiO2
Ca2Mg5Si8O22(OH)2
SrSO4

O(0)

1.070e-004

Sum of residuals (epsilons in documentation):

6.608e+000
Sum of delta/uncertainty limit:
8.716e+000
Maximum fractional error in element concentration:
5.000e-002
===============================================================================
Summary of inverse modeling:
Number of models found: 9
Number of minimal models found: 3
Number of infeasible sets of phases saved: 34
Number of calls to cl1: 70
-----------------End of simulation.

E) Tar Creek problem (evolution of a recharge water during pyrite and

sphalerite oxidation, carbonate, albite and halite dissolution):
Beginning of inverse modeling calculations.
------------------------------------------WARNING:
WARNING:
WARNING:
WARNING:

Cd is included in solution 2, but is not included as a mass-balance constraint.

K is included in solution 2, but is not included as a mass-balance constraint.
Mn(2) is included in solution 2, but is not included as a mass-balance constraint.
Pb is included in solution 2, but is not included as a mass-balance constraint.

Solution 1:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Na
O(0)
S(-2)
S(6)
Si
Zn
Solution 2:

Input
7.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

+
+
+
+
+
+
+
+
+
+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
7.884e-004
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
5.700e+000
5.214e-005
5.220e-003
0.000e+000
2.227e-002
1.307e-002
7.936e-004
5.398e-003
4.562e-008
0.000e+000
1.033e-002
3.890e-003

Admiralty

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Na

Input
5.700e+000
5.214e-005
5.220e-003
0.000e+000
2.227e-002
1.228e-002
7.936e-004
5.398e-003
4.562e-008
0.000e+000
1.033e-002
3.890e-003

O(0)
S(-2)
S(6)
Si
Zn

0.000e+000
0.000e+000
3.347e-002
0.000e+000
2.306e-003

+ 0.000e+000
+ 0.000e+000
+ -3.347e-003
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=

0.000e+000
0.000e+000
3.012e-002
0.000e+000
2.306e-003

Solution fractions:
Solution
1
1.001e+000
Solution
2
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
2.740e-003
Dolomite
1.033e-002
CO2(g)
-1.136e-003
Sphalerite
2.306e-003
Pyrite
1.391e-002
O2(g)
5.542e-002
Albite
3.096e-003
Quartz
-6.245e-003
Kaolinite
-1.522e-003
Halite
7.936e-004
Fe(OH)3(a)
-8.512e-003

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaCO3
CaMg(CO3)2
CO2
ZnS
FeS2
O2
NaAlSi3O8
SiO2
Al2Si2O5(OH)4
NaCl
Fe(OH)3

Redox mole transfers:

Fe(3)
-8.512e-003
O(0)
1.108e-001
S(-2)
3.012e-002
Sum of residuals (epsilons in documentation):
1.642e+000
Sum of delta/uncertainty limit:
1.642e+000
Maximum fractional error in element concentration:
1.000e-001
===============================================================================
Solution 1:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Na
O(0)
S(-2)
S(6)
Si
Zn
Solution 2:

Input
7.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Delta
+ -1.165e-002
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 4.626e-004
+ -9.187e-004
+ 0.000e+000
+ 5.398e-004
+ 0.000e+000

=
=
=
=
=
=
=
=
=

Input+Delta
5.688e+000
5.214e-005
5.220e-003
0.000e+000
2.273e-002
1.137e-002
7.936e-004
5.937e-003
4.562e-008

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Admiralty

pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)

Input
5.700e+000
5.214e-005
5.220e-003
0.000e+000
2.227e-002
1.228e-002
7.936e-004
5.398e-003
4.562e-008

H(0)
Mg
Na
O(0)
S(-2)
S(6)
Si
Zn

0.000e+000
1.033e-002
3.890e-003
0.000e+000
0.000e+000
3.347e-002
0.000e+000
2.306e-003

+ 0.000e+000
+ 1.033e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -3.347e-003
+ 0.000e+000
+ 1.340e-004

=
=
=
=
=
=
=
=

0.000e+000
1.137e-002
3.890e-003
0.000e+000
0.000e+000
3.012e-002
0.000e+000
2.440e-003

Solution fractions:
Solution
1
1.001e+000
Solution
2
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Dolomite
1.137e-002
Sphalerite
2.440e-003
Pyrite
1.384e-002
O2(g)
5.530e-002
Albite
3.096e-003
Quartz
-6.245e-003
Kaolinite
-1.522e-003
Halite
7.936e-004
Fe(OH)3(a)
-7.905e-003

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaMg(CO3)2
ZnS
FeS2
O2
NaAlSi3O8
SiO2
Al2Si2O5(OH)4
NaCl
Fe(OH)3

Redox mole transfers:

Fe(3)
-7.905e-003
O(0)
1.106e-001
S(-2)
3.012e-002
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

4.770e+000
4.770e+000
1.000e-001

Model contains minimum number of phases.

===============================================================================
Solution 1:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Na
O(0)
S(-2)
S(6)
Si
Zn
Solution 2:

Input
7.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Delta
+ -2.862e-002
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 1.136e-003
+ 7.884e-004

=
=
=
=
=
=

Input+Delta
5.671e+000
5.214e-005
5.220e-003
0.000e+000
2.341e-002
1.307e-002

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Admiralty

pH
Al
Alkalinity
C(-4)
C(4)
Ca

Input
5.700e+000
5.214e-005
5.220e-003
0.000e+000
2.227e-002
1.228e-002

Cl
Fe(2)
Fe(3)
H(0)
Mg
Na
O(0)
S(-2)
S(6)
Si
Zn

7.936e-004
5.398e-003
4.562e-008
0.000e+000
1.033e-002
3.890e-003
0.000e+000
0.000e+000
3.347e-002
0.000e+000
2.306e-003

+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -3.347e-003
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=

7.936e-004
5.398e-003
4.562e-008
0.000e+000
1.033e-002
3.890e-003
0.000e+000
0.000e+000
3.012e-002
0.000e+000
2.306e-003

Solution fractions:
Solution
1
1.001e+000
Solution
2
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
2.740e-003
Dolomite
1.033e-002
Sphalerite
2.306e-003
Pyrite
1.391e-002
O2(g)
5.542e-002
Albite
3.096e-003
Quartz
-6.245e-003
Kaolinite
-1.522e-003
Halite
7.936e-004
Fe(OH)3(a)
-8.512e-003

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaCO3
CaMg(CO3)2
ZnS
FeS2
O2
NaAlSi3O8
SiO2
Al2Si2O5(OH)4
NaCl
Fe(OH)3

Redox mole transfers:

Fe(3)
-8.512e-003
O(0)
1.108e-001
S(-2)
3.012e-002
Sum of residuals (epsilons in documentation):
2.725e+000
Sum of delta/uncertainty limit:
2.725e+000
Maximum fractional error in element concentration:
1.000e-001
===============================================================================
Solution 1:
pH
Al
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Na
O(0)
S(-2)
S(6)
Si
Zn
Solution 2:

Input
7.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

+
+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=

Input+Delta
5.700e+000
5.214e-005
5.220e-003
0.000e+000

Admiralty

pH
Al
Alkalinity
C(-4)

Input
5.700e+000
5.214e-005
5.220e-003
0.000e+000

C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
Mg
Na
O(0)
S(-2)
S(6)
Si
Zn

2.227e-002
1.228e-002
7.936e-004
5.398e-003
4.562e-008
0.000e+000
1.033e-002
3.890e-003
0.000e+000
0.000e+000
3.347e-002
0.000e+000
2.306e-003

+ 0.000e+000
+ -9.187e-004
+ 0.000e+000
+ 5.398e-004
+ 0.000e+000
+ 0.000e+000
+ 1.033e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -3.347e-003
+ 0.000e+000
+ 1.340e-004

=
=
=
=
=
=
=
=
=
=
=
=
=

2.227e-002
1.137e-002
7.936e-004
5.937e-003
4.562e-008
0.000e+000
1.137e-002
3.890e-003
0.000e+000
0.000e+000
3.012e-002
0.000e+000
2.440e-003

Solution fractions:
Solution
1
1.001e+000
Solution
2
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Dolomite
1.137e-002
CO2(g)
-4.626e-004
Sphalerite
2.440e-003
Pyrite
1.384e-002
O2(g)
5.530e-002
Albite
3.096e-003
Quartz
-6.245e-003
Kaolinite
-1.522e-003
Halite
7.936e-004
Fe(OH)3(a)
-7.905e-003

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaMg(CO3)2
CO2
ZnS
FeS2
O2
NaAlSi3O8
SiO2
Al2Si2O5(OH)4
NaCl
Fe(OH)3

Redox mole transfers:

Fe(3)
-7.905e-003
O(0)
1.106e-001
S(-2)
3.012e-002
Sum of residuals (epsilons in documentation):
4.329e+000
Sum of delta/uncertainty limit:
4.329e+000
Maximum fractional error in element concentration:
1.000e-001
===============================================================================
Summary of inverse modeling:
Number of models found: 4
Number of minimal models found: 1
Number of infeasible sets of phases saved: 19
Number of calls to cl1: 31
-----------------End of simulation.

F) Potomac Sediments: Sulfate Reduction

Reaction of a seawater with organic carbon, iron oxides, calcite, and exchange reactions.
Beginning of inverse modeling calculations.
------------------------------------------WARNING: N(-3) is included in solution 5, but is not included as a mass-balance constraint.
Solution 10:
pH
Alkalinity
C(-4)

Input
7.000e+000
2.406e-003
0.000e+000

+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000

=
=
=

Input+Delta
7.000e+000
2.406e-003
0.000e+000

C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X
Solution 5:

2.634e-003
1.066e-002
5.657e-001
3.419e-008
2.921e-009
0.000e+000
1.058e-002
5.507e-002
4.854e-001
0.000e+000
0.000e+000
2.926e-002
0.000e+000

+ 0.000e+000
+ 0.000e+000
+ 7.104e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 1.830e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -1.324e-003
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=

2.634e-003
1.066e-002
5.728e-001
3.419e-008
2.921e-009
0.000e+000
1.058e-002
5.690e-002
4.854e-001
0.000e+000
0.000e+000
2.793e-002
0.000e+000

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
5.175e-004
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.450e+000
2.436e-002
0.000e+000
2.241e-002
4.465e-003
2.268e-001
5.070e-006
3.923e-009
0.000e+000
5.378e-003
2.253e-002
1.928e-001
0.000e+000
3.450e-003
5.074e-004
0.000e+000

V6, 5 cm

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X

Input
7.450e+000
2.436e-002
0.000e+000
2.241e-002
4.465e-003
2.263e-001
5.070e-006
3.923e-009
0.000e+000
5.378e-003
2.253e-002
1.928e-001
0.000e+000
3.450e-003
5.074e-004
0.000e+000

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Solution fractions:
Solution 10
3.960e-001
Solution
5
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Pyrite
-3.551e-003
Fe(OH)3(a)
3.557e-003
H2O(g)
3.352e+001
Calcite
1.143e-003
OC
2.022e-002
CaX2
-8.991e-004
KX
1.190e-003
NaX
6.081e-004

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

FeS2
Fe(OH)3
H2O
CaCO3
CH2O
CaX2
KX
NaX

Redox mole transfers:

C(-4)
1.011e-002
Fe(3)
3.557e-003
S(-2)
-1.055e-002
Sum of residuals (epsilons in documentation):
7.667e-001
Sum of delta/uncertainty limit:
1.866e+000
Maximum fractional error in element concentration:
4.525e-002
===============================================================================
Solution 10:
pH
Alkalinity
C(-4)
C(4)
Ca

Input
7.000e+000
2.406e-003
0.000e+000
2.634e-003
1.066e-002

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -5.330e-004

=
=
=
=
=

Input+Delta
7.000e+000
2.406e-003
0.000e+000
2.634e-003
1.013e-002

Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X
Solution 5:

5.657e-001
3.419e-008
2.921e-009
0.000e+000
1.058e-002
5.507e-002
4.854e-001
0.000e+000
0.000e+000
2.926e-002
0.000e+000

+
+
+
+
+
+
+
+
+
+
+

2.761e-002
0.000e+000
0.000e+000
0.000e+000
0.000e+000
2.753e-003
2.427e-002
0.000e+000
0.000e+000
9.502e-004
0.000e+000

=
=
=
=
=
=
=
=
=
=
=

5.933e-001
3.419e-008
2.921e-009
0.000e+000
1.058e-002
5.782e-002
5.097e-001
0.000e+000
0.000e+000
3.021e-002
0.000e+000

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
-5.000e-002
0.000e+000
0.000e+000
2.175e-004
2.233e-004
-3.511e-003
0.000e+000
0.000e+000
0.000e+000
0.000e+000
-8.180e-004
-2.839e-003
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.400e+000
2.436e-002
0.000e+000
2.262e-002
4.688e-003
2.228e-001
5.070e-006
3.923e-009
0.000e+000
5.378e-003
2.171e-002
1.900e-001
0.000e+000
3.450e-003
5.074e-004
0.000e+000

V6, 5 cm

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X

Input
7.450e+000
2.436e-002
0.000e+000
2.241e-002
4.465e-003
2.263e-001
5.070e-006
3.923e-009
0.000e+000
5.378e-003
2.253e-002
1.928e-001
0.000e+000
3.450e-003
5.074e-004
0.000e+000

Solution fractions:
Solution 10
3.755e-001
Solution
5
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Pyrite
-3.693e-003
Fe(OH)3(a)
3.698e-003
H2O(g)
3.465e+001
Calcite
8.855e-004
OC
2.075e-002
KX
1.407e-003
NaX
-1.407e-003

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

FeS2
Fe(OH)3
H2O
CaCO3
CH2O
KX
NaX

Redox mole transfers:

C(-4)
1.037e-002
Fe(3)
3.698e-003
S(-2)
-1.084e-002
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

5.262e+000
8.151e+000
5.000e-002

Model contains minimum number of phases.

===============================================================================
Solution 10:
pH
Alkalinity
C(-4)
C(4)
Ca
Cl

Input
7.000e+000
2.406e-003
0.000e+000
2.634e-003
1.066e-002
5.657e-001

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -5.330e-004
+ 5.528e-003

=
=
=
=
=
=

Input+Delta
7.000e+000
2.406e-003
0.000e+000
2.634e-003
1.013e-002
5.712e-001

Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X

+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -4.843e-004
+ 1.803e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -1.338e-003
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=

3.419e-008
2.921e-009
0.000e+000
1.009e-002
5.687e-002
4.854e-001
0.000e+000
0.000e+000
2.792e-002
0.000e+000

Input
7.450e+000
2.436e-002
0.000e+000
2.241e-002
4.465e-003
2.263e-001
5.070e-006
3.923e-009
0.000e+000
5.378e-003
2.253e-002
1.928e-001
0.000e+000
3.450e-003
5.074e-004
0.000e+000

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -5.175e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.450e+000
2.436e-002
0.000e+000
2.241e-002
4.465e-003
2.263e-001
5.070e-006
3.923e-009
0.000e+000
5.378e-003
2.253e-002
1.923e-001
0.000e+000
3.450e-003
5.074e-004
0.000e+000

Solution fractions:
Solution 10
3.962e-001
Solution
5
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Pyrite
-3.551e-003
Fe(OH)3(a)
3.556e-003
H2O(g)
3.350e+001
Calcite
1.143e-003
OC
2.022e-002
CaX2
-6.900e-004
KX
1.380e-003

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Solution 5:

3.419e-008
2.921e-009
0.000e+000
1.058e-002
5.507e-002
4.854e-001
0.000e+000
0.000e+000
2.926e-002
0.000e+000

V6, 5 cm

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X

FeS2
Fe(OH)3
H2O
CaCO3
CH2O
CaX2
KX

Redox mole transfers:

C(-4)
1.011e-002
Fe(3)
3.556e-003
S(-2)
-1.055e-002
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

1.330e+000
3.276e+000
5.000e-002

Model contains minimum number of phases.

===============================================================================
Solution 10:
pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)

Input
7.000e+000
2.406e-003
0.000e+000
2.634e-003
1.066e-002
5.657e-001
3.419e-008

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.132e-002
+ 0.000e+000

=
=
=
=
=
=
=

Input+Delta
7.000e+000
2.406e-003
0.000e+000
2.634e-003
1.066e-002
5.444e-001
3.419e-008

Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X

+ 0.000e+000
+ 0.000e+000
+ 1.058e-003
+ -9.134e-004
+ -2.427e-002
+ 0.000e+000
+ 0.000e+000
+ -1.463e-003
+ 0.000e+000

=
=
=
=
=
=
=
=
=

2.921e-009
0.000e+000
1.164e-002
5.415e-002
4.611e-001
0.000e+000
0.000e+000
2.779e-002
0.000e+000

Input
7.450e+000
2.436e-002
0.000e+000
2.241e-002
4.465e-003
2.263e-001
5.070e-006
3.923e-009
0.000e+000
5.378e-003
2.253e-002
1.928e-001
0.000e+000
3.450e-003
5.074e-004
0.000e+000

Delta
+ 0.000e+000
+ 8.662e-004
+ 0.000e+000
+ 9.015e-004
+ 0.000e+000
+ 1.837e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -5.378e-004
+ 0.000e+000
+ 1.070e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.450e+000
2.522e-002
0.000e+000
2.331e-002
4.465e-003
2.265e-001
5.070e-006
3.923e-009
0.000e+000
4.841e-003
2.253e-002
1.939e-001
0.000e+000
3.450e-003
5.074e-004
0.000e+000

Solution fractions:
Solution 10
4.160e-001
Solution
5
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Pyrite
-3.803e-003
Fe(OH)3(a)
3.808e-003
H2O(g)
3.240e+001
Calcite
1.049e-003
OC
2.116e-002
CaX2
-1.019e-003
NaX
2.039e-003

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Solution 5:

2.921e-009
0.000e+000
1.058e-002
5.507e-002
4.854e-001
0.000e+000
0.000e+000
2.926e-002
0.000e+000

V6, 5 cm

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X

FeS2
Fe(OH)3
H2O
CaCO3
CH2O
CaX2
NaX

Redox mole transfers:

C(-4)
1.058e-002
Fe(3)
3.808e-003
S(-2)
-1.106e-002
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

4.343e+000
6.729e+000
1.000e-001

Model contains minimum number of phases.

===============================================================================
Summary of inverse modeling:
Number of models found: 4
Number of minimal models found: 3
Number of infeasible sets of phases saved: 11
Number of calls to cl1: 20
-----------------End of simulation.

G) Potomac Sediments: Intense Methanogenesis

Ca/Mg/Na/K exchange, calcite dissolution, and reaction of an NH -rich organic phase causing
3
fermentation and methanogenesis.
Beginning of inverse modeling calculations.
------------------------------------------Solution 1:

V28, 1 cm
Delta
+ 0.000e+000
+ -8.064e-005
+ 0.000e+000
+ -9.561e-005
+ 1.801e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.020e+000
6.723e-003
0.000e+000
7.975e-003
1.981e-003
6.003e-004
2.641e-005
6.605e-006
0.000e+000
2.001e-004
8.004e-004
7.003e-004
0.000e+000
0.000e+000
0.000e+000
8.004e-004
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Input
7.140e+000
2.494e-002
0.000e+000
2.798e-002
3.105e-003
8.014e-004
3.437e-004
8.701e-005
0.000e+000
5.009e-004
1.402e-003
1.783e-002
0.000e+000
0.000e+000
0.000e+000
1.002e-003
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Delta
+ 0.000e+000
+ 1.797e-003
+ 0.000e+000
+ 2.029e-003
+ 0.000e+000
+ -2.009e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -1.783e-003
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.140e+000
2.674e-002
0.000e+000
3.001e-002
3.105e-003
6.005e-004
3.437e-004
8.701e-005
0.000e+000
5.009e-004
1.402e-003
1.605e-002
0.000e+000
0.000e+000
0.000e+000
1.002e-003
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Solution fractions:
Solution
1
1.000e+000
Solution
2
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
1.976e-003
CaX2
-8.527e-004
MgX2
6.018e-004
KX
3.007e-004

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
N(-3)
N(0)
N(3)
N(5)
Na
O(0)
S(-2)
S(6)
X
Solution 2:

Input
7.020e+000
6.803e-003
0.000e+000
8.071e-003
1.801e-003
6.003e-004
2.641e-005
6.605e-006
0.000e+000
2.001e-004
8.004e-004
7.003e-004
0.000e+000
0.000e+000
0.000e+000
8.004e-004
0.000e+000
0.000e+000
0.000e+000
0.000e+000

V28, 36 cm

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
N(-3)
N(0)
N(3)
N(5)
Na
O(0)
S(-2)
S(6)
X

CaCO3
CaX2
MgX2
KX

NaX
CO2(g)
CH4(g)
Fe(OH)3(a)
OC

2.011e-004
-5.672e-002
-7.670e-002
3.977e-004
1.535e-001

0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

NaX
CO2
CH4
Fe(OH)3
CH2O(NH3)0.1

Redox mole transfers:

C(-4)
3.967e-005
Fe(3)
3.173e-004
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

4.184e+000
4.184e+000
2.507e-001

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: 19
Number of calls to cl1: 23
-----------------End of simulation.

H) Floridan Aquifer problem (evolution of a water through a carbonate

aquifer):
Dedolomitization reaction, Flow path #2 from Polk City recharge mound (no isotope data in example
PHREEQC problem)
Beginning of inverse modeling calculations.
------------------------------------------Solution 4:

2.4
Input
7.450e+000
3.521e-003
0.000e+000
3.670e-003
2.497e-003
3.952e-004
0.000e+000
0.000e+000
0.000e+000
7.422e-005
2.140e-003
5.224e-004
0.000e+000
5.638e-005
3.542e-003
3.498e-004
2.741e-004
0.000e+000

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.904e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

Solution fractions:
Solution
1
0.000e+000
Solution
4
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
-2.115e+001
Dolomite
2.140e-003

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si
Sr
X

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.450e+000
3.521e-003
0.000e+000
3.670e-003
2.497e-003
3.952e-004
0.000e+000
0.000e+000
0.000e+000
7.422e-005
2.140e-003
5.224e-004
0.000e+000
5.638e-005
3.252e-003
3.498e-004
2.741e-004
0.000e+000

CaCO3
CaMg(CO3)2

Fe(OH)3(a)
Anhydrite
Pyrite
CO2(g)
CaX2
NaX
OC
Halite
Celestite
Chalcedony
KX

1.057e+001
2.115e+001
-1.057e+001
-1.850e+001
-1.007e-004
1.272e-004
3.965e+001
3.952e-004
2.741e-004
3.498e-004
7.422e-005

0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Fe(OH)3
CaSO4
FeS2
CO2
CaX2
NaX
CH2O
NaCl
SrSO4
SiO2
KX

Redox mole transfers:

C(-4)
1.982e+001
Fe(3)
1.057e+001
S(-2)
-2.115e+001
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

8.200e-001
8.200e-001
8.200e-002

Model contains minimum number of phases.

===============================================================================
Solution 1:

1.1

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si
Sr
X
Solution 4:

Input
7.760e+000
2.876e-003
0.000e+000
2.957e-003
9.483e-004
1.947e-004
0.000e+000
0.000e+000
0.000e+000
2.046e-005
3.332e-004
1.740e-004
0.000e+000
0.000e+000
1.249e-004
2.164e-004
9.247e-007
0.000e+000

Delta
+ 0.000e+000
+ -2.874e-004
+ 0.000e+000
+ -2.957e-004
+ 9.483e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 3.332e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -8.598e-006
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.760e+000
2.588e-003
0.000e+000
2.661e-003
1.043e-003
1.947e-004
0.000e+000
0.000e+000
0.000e+000
2.046e-005
3.666e-004
1.740e-004
0.000e+000
0.000e+000
1.164e-004
2.164e-004
9.247e-007
0.000e+000

Input
7.450e+000
3.521e-003
0.000e+000
3.670e-003
2.497e-003
3.952e-004
0.000e+000
0.000e+000
0.000e+000
7.422e-005
2.140e-003
5.224e-004
0.000e+000
5.638e-005
3.542e-003
3.498e-004
2.741e-004

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.904e-004
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.450e+000
3.521e-003
0.000e+000
3.670e-003
2.497e-003
3.952e-004
0.000e+000
0.000e+000
0.000e+000
7.422e-005
2.140e-003
5.224e-004
0.000e+000
5.638e-005
3.252e-003
3.498e-004
2.741e-004

2.4

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si
Sr

0.000e+000

0.000e+000

0.000e+000

Solution fractions:
Solution
1
1.000e+000
Solution
4
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
-3.694e-003
Dolomite
1.774e-003
Fe(OH)3(a)
2.780e-004
Anhydrite
3.474e-003
Pyrite
-2.780e-004
CaX2
-1.008e-004
NaX
1.478e-004
OC
1.155e-003
Halite
2.005e-004
Celestite
2.732e-004
Chalcedony
1.334e-004
KX
5.376e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaCO3
CaMg(CO3)2
Fe(OH)3
CaSO4
FeS2
CaX2
NaX
CH2O
NaCl
SrSO4
SiO2
KX

Redox mole transfers:

C(-4)
5.777e-004
Fe(3)
2.780e-004
S(-2)
-6.125e-004
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

5.507e+000
5.507e+000
1.000e-001

Model contains minimum number of phases.

===============================================================================
Solution 1:

1.1

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
Si
Sr
X
Solution 4:

Input
7.760e+000
2.876e-003
0.000e+000
2.957e-003
9.483e-004
1.947e-004
0.000e+000
0.000e+000
0.000e+000
2.046e-005
3.332e-004
1.740e-004
0.000e+000
0.000e+000
1.249e-004
2.164e-004
9.247e-007
0.000e+000

Delta
+ 0.000e+000
+ -2.874e-004
+ 0.000e+000
+ -2.957e-004
+ 9.483e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 3.332e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -8.598e-006
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.760e+000
2.588e-003
0.000e+000
2.661e-003
1.043e-003
1.947e-004
0.000e+000
0.000e+000
0.000e+000
2.046e-005
3.666e-004
1.740e-004
0.000e+000
0.000e+000
1.164e-004
2.164e-004
9.247e-007
0.000e+000

Input
7.450e+000
3.521e-003
0.000e+000
3.670e-003
2.497e-003
3.952e-004
0.000e+000
0.000e+000
0.000e+000

+
+
+
+
+
+
+
+
+

Delta
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

=
=
=
=
=
=
=
=
=

Input+Delta
7.450e+000
3.521e-003
0.000e+000
3.670e-003
2.497e-003
3.952e-004
0.000e+000
0.000e+000
0.000e+000

2.4

pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)

K
Mg
Na
O(0)
S(-2)
S(6)
Si
Sr
X

7.422e-005
2.140e-003
5.224e-004
0.000e+000
5.638e-005
3.542e-003
3.498e-004
2.741e-004
0.000e+000

+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -2.904e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000

=
=
=
=
=
=
=
=
=

7.422e-005
2.140e-003
5.224e-004
0.000e+000
5.638e-005
3.252e-003
3.498e-004
2.741e-004
0.000e+000

Solution fractions:
Solution
1
1.000e+000
Solution
4
1.000e+000

Minimum
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000

Phase mole transfers:

Calcite
-3.138e-003
Dolomite
1.774e-003
Anhydrite
2.918e-003
CO2(g)
4.865e-004
CaX2
-1.008e-004
NaX
1.478e-004
OC
1.128e-004
Halite
2.005e-004
Celestite
2.732e-004
Chalcedony
1.334e-004
KX
5.376e-005

Minimum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

Maximum
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000

CaCO3
CaMg(CO3)2
CaSO4
CO2
CaX2
NaX
CH2O
NaCl
SrSO4
SiO2
KX

Redox mole transfers:

C(-4)
5.638e-005
S(-2)
-5.638e-005
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

5.507e+000
5.507e+000
1.000e-001

Model contains minimum number of phases.

===============================================================================
Summary of inverse modeling:
Number of models found: 3
Number of minimal models found: 3
Number of infeasible sets of phases saved: 31
Number of calls to cl1: 40
-----------------End of simulation.

I) Madison Aquifer problem (evolution of a water by dedolomitisation and

sulfate reduction):
Evolution of waters through a dedolomitization reaction sequence with anhydrite dissolution, Ca/Na
exchange, halite & sylvite dissolution, pyrite precipitation, organic carbon oxidation. 13C and 34S data
accounted for in inverse modeling results.
Beginning of inverse modeling calculations.
------------------------------------------Solution 1: Recharge number 3
pH
Alkalinity

Input
7.550e+000
4.016e-003

+
+

Delta
0.000e+000
0.000e+000

=
=

Input+Delta
7.550e+000
4.016e-003

C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X
13C(-4)
13C(4)
34S(-2)
34S(6)

0.000e+000
4.300e-003
1.200e-003
2.000e-005
1.000e-006
0.000e+000
0.000e+000
2.000e-005
1.010e-003
2.000e-005
0.000e+000
0.000e+000
1.600e-004
0.000e+000
-7
-7
9.7
9.7

+ 0.000e+000
+ 0.000e+000
+ -5.306e-005
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+
0
+
0
+
0
+
0

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

0.000e+000
4.300e-003
1.147e-003
2.000e-005
1.000e-006
0.000e+000
0.000e+000
2.000e-005
1.010e-003
2.000e-005
0.000e+000
0.000e+000
1.600e-004
0.000e+000
-7
-7
9.7
9.7

Input
6.610e+000
5.258e-003
0.000e+000
6.870e-003
1.128e-002
1.785e-002
4.000e-007
0.000e+000
1.190e-009
2.540e-003
4.540e-003
3.189e-002
0.000e+000
2.600e-004
1.986e-002
0.000e+000
-2.3
-2.3
-22.1
16.3

Delta
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -1.256e-003
+ 0.000e+000
+ 0.000e+000
+ 9.930e-004
+ 0.000e+000
+
0
+
0
+
0
+
0

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.610e+000
5.258e-003
0.000e+000
6.870e-003
1.128e-002
1.785e-002
4.000e-007
0.000e+000
1.190e-009
2.540e-003
4.540e-003
3.063e-002
0.000e+000
2.600e-004
2.085e-002
0.000e+000
-2.3
-2.3
-22.1
16.3

=
=
=
=
=

3
-1.5
12.8488
-21.4342
-20

Solution 2: Mysse
pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X
13C(-4)
13C(4)
34S(-2)
34S(6)

Isotopic composition of phases:

13C Dolomite
3 +
13C Calcite
-1.5 +
34S Anhydrite
13.5 +
13C CH2O
-25 +
34S Pyrite
-22 +

0
0
-0.65116
3.56577
2

Solution fractions:
Solution
1
1.000e+000
Solution
2
1.000e+000

Minimum
9.999e-001
1.000e+000

Maximum
1.000e+000
1.000e+000

Phase mole transfers:

Dolomite
1.118e-002
Calcite
-2.393e-002
Anhydrite
2.288e-002
CH2O
4.138e-003
Goethite
9.642e-004
Pyrite
-9.648e-004
MgX2
-7.652e-003
NaX
1.530e-002
Halite
1.531e-002
Sylvite
2.520e-003

Minimum
1.022e-002
-2.567e-002
2.076e-002
3.003e-003
6.533e-004
-1.274e-003
-8.576e-003
1.394e-002
1.429e-002
2.392e-003

Maximum
1.193e-002
-2.144e-002
2.348e-002
5.273e-003
1.275e-003
-6.553e-004
-6.972e-003
1.715e-002
1.633e-002
2.648e-003

Redox mole transfers:

CaMg(CO3)2
CaCO3
CaSO4
CH2O
FeOOH
FeS2
MgX2
NaX
NaCl
KCl

Fe(3)
H(0)
S(-2)

9.642e-004
-1.190e-009
-2.190e-003

Sum of residuals (epsilons in documentation):

Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:

2.684e+000
4.711e+000
5.000e-002

Model contains minimum number of phases.

===============================================================================
Solution 1: Recharge number 3
pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X
13C(-4)
13C(4)
34S(-2)
34S(6)

Input
7.550e+000
4.016e-003
0.000e+000
4.300e-003
1.200e-003
2.000e-005
1.000e-006
0.000e+000
0.000e+000
2.000e-005
1.010e-003
2.000e-005
0.000e+000
0.000e+000
1.600e-004
0.000e+000
-7
-7
9.7
9.7

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Delta
0.000e+000
1.061e-004
0.000e+000
1.136e-004
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0.000e+000
0
0
0
0

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
7.550e+000
4.122e-003
0.000e+000
4.414e-003
1.200e-003
2.000e-005
1.000e-006
0.000e+000
0.000e+000
2.000e-005
1.010e-003
2.000e-005
0.000e+000
0.000e+000
1.600e-004
0.000e+000
-7
-7
9.7
9.7

Input
6.610e+000
5.258e-003
0.000e+000
6.870e-003
1.128e-002
1.785e-002
4.000e-007
0.000e+000
1.190e-009
2.540e-003
4.540e-003
3.189e-002
0.000e+000
2.600e-004
1.986e-002
0.000e+000
-2.3
-2.3
-22.1
16.3

Delta
+ 5.872e-002
+ 0.000e+000
+ 0.000e+000
+ -2.581e-004
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ 0.000e+000
+ -1.256e-003
+ 0.000e+000
+ 0.000e+000
+ 9.930e-004
+ 0.000e+000
+
0
+
0
+
0
+
0

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

Input+Delta
6.669e+000
5.258e-003
0.000e+000
6.612e-003
1.128e-002
1.785e-002
4.000e-007
0.000e+000
1.190e-009
2.540e-003
4.540e-003
3.063e-002
0.000e+000
2.600e-004
2.085e-002
0.000e+000
-2.3
-2.3
-22.1
16.3

=
=
=
=
=

5
-2.5
13.3801
-20
-20

Solution 2: Mysse
pH
Alkalinity
C(-4)
C(4)
Ca
Cl
Fe(2)
Fe(3)
H(0)
K
Mg
Na
O(0)
S(-2)
S(6)
X
13C(-4)
13C(4)
34S(-2)
34S(6)

Isotopic composition of phases:

13C Dolomite
3 +
13C Calcite
-1.5 +
34S Anhydrite
13.5 +
13C CH2O
-25 +
34S Pyrite
-22 +

2
-1
-0.119926
5
2

Solution fractions:
Solution
1
1.000e+000
Solution
2
1.000e+000

Minimum
1.000e+000
1.000e+000

Maximum
1.000e+000
1.000e+000

Phase mole transfers:

Dolomite
5.443e-003
Calcite
-1.214e-002
Anhydrite
2.252e-002
CH2O
3.455e-003
Goethite
7.821e-004
Pyrite
-7.827e-004
Ca.75Mg.25X2
-7.652e-003
NaX
1.530e-002
Halite
1.531e-002
Sylvite
2.520e-003

Minimum
4.995e-003
-1.333e-002
2.076e-002
3.003e-003
6.533e-004
-1.014e-003
-8.576e-003
1.394e-002
1.429e-002
2.392e-003

Maximum
5.838e-003
-1.098e-002
2.297e-002
4.297e-003
1.015e-003
-6.553e-004
-6.972e-003
1.715e-002
1.633e-002
2.648e-003

CaMg(CO3)2
CaCO3
CaSO4
CH2O
FeOOH
FeS2
Ca.75Mg.25X2
NaX
NaCl
KCl

Redox mole transfers:

Fe(3)
7.821e-004
H(0)
-1.190e-009
S(-2)
-1.825e-003
Sum of residuals (epsilons in documentation):
Sum of delta/uncertainty limit:
Maximum fractional error in element concentration:
Model contains minimum number of phases.

4.207e+000
8.243e+000
5.000e-002

J) Yucca mountain problem (evolution of a dilute rain water through

volcanic tuffs):
Example perched waters: