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CONSTRAINT

Creates a set of solute concentration constraints. This card must be included with the TRANSPORT_CONDITION card.

Required Cards:

CONSTRAINT <name>
Specifies the name of the constraint.
CONCENTRATIONS

Solute concentrations are provided for the species using the following list structure,

<string> <float> <char> <optional string>

species_name concentration constraint_type constraint_species

Constraint type options:
  • F = free ion concentration
  • P = pH
  • T = total aqueous component concentration
  • M = concentration based on equilibrium with specified mineral
  • G = concentration based on equilibrium with a gas (partial pressure in bars)
  • S = total aqueous + sorbed component concentration (sorbed concentration [mol/mbulk] must be converted to molarity [mol/Lwater] by dividing by porosity * saturation * 1000).
  • Z = charge balance
FREE_ION_GUESS

Provides an initial guess for the free ion concentrations of the aqueous species and improves convergence of initial speciation calculations, using the following list structure,

<string> <float>

species_name guess

MINERALS

Provides mineral concentrations for the minerals using the following list structure,

<string> <float> <float>

mineral_name volume_fraction specific_surface_area [m2 mineral/m3 bulk]

Examples

CONSTRAINT initial
  CONCENTRATIONS
    H+       7.3              M  Calcite
    Ca++     1.20644e-3       T
    Cu++     1.e-8            T
    Mg++     5.09772e-4       T  Dolomite
    UO2++    2.4830E-11       T
    K+       1.54789e-4       T
    Na+      1.03498e-3       Z
    HCO3-    2.57305e-3       T
    Cl-      6.97741e-4       T
    F-       2.09491e-5       T
    HPO4--   1.e-8            M  Fluorapatite
    NO3-     4.69979e-4       T
    SO4--    6.37961e-4       T
    Tracer   1.e-7            F
    Tracer2  1.e-7            F
  /
  MINERALS
    Calcite        0.1   1.
    Metatorbernite 0.    1.
  /
/

CONSTRAINT U_source
  CONCENTRATIONS
    H+       7.3              M  Calcite
    Ca++     1.20644e-3       T
    Cu++     1.e-6            T
    Mg++     5.09772e-4       T  Dolomite
    UO2++    2.34845e-7       T
    K+       1.54789e-4       T
    Na+      1.03498e-3       Z
    HCO3-    2.57305e-3       T
    Cl-      6.97741e-4       T
    F-       2.09491e-5       T
    HPO4--   1.e-6            M  Fluorapatite
    NO3-     4.69979e-4       T
    SO4--    6.37961e-4       T
    Tracer   1.e-7            F
    Tracer2  1.e-7            F
  /
  FREE_ION_GUESS
    H+                    2.7340E-08
    Ca++                  1.1344E-03
    Cu++                  3.4195E-10
    Mg++                  4.6508E-04
    UO2++                 1.0165E-19
    K+                    1.5433E-04
    Na+                   1.3344E-03
    HCO3-                 2.4015E-03
    Cl-                   6.9732E-04
    F-                    2.0709E-05
    HPO4--                8.9094E-10
    NO3-                  4.6803E-04
    SO4--                 5.5862E-04
    Tracer                1.0000E-07
    Tracer2               1.0000E-03
  /
  MINERALS
    Calcite        0.1    1.
    Metatorbernite 0.0    1.
  /
/