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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 and opens the block.

CONCENTRATIONS

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

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

species_name concentration constraint_type constraint_species

Constraint type options (Reactive Transport Mode):

  • F = free ion concentration. Default units [mol/L]

  • T = total aqueous component concentration. Default units [mol/L]

  • P = pH

  • PE = pe (for O2(aq) or H+ only)

  • M = concentration based on equilibrium with specified mineral. The float is an initial guess. Default units [mol/L]

  • G = concentration based on equilibrium with a gas (partial pressure) [bars]

  • L = Base 10 logarithm of concentration

  • Z = charge balance

  • TOTAL_SORB = total sorbed concentration [mol/m3bulk]

  • TOTAL_AQ_PLUS_SORB = total aqueous + total sorbed component concentration [mol/L]. The total sorbed concentration [mol/m3bulk] must be converted to molarity [mol/L] by dividing by porosity * saturation * 1000 before being summed.

Constraint type options (Nuclear Waste Transport Mode):

  • T = total bulk concentration [mol/m3bulk]

  • AQ = aqueous concentration [mol/m3water]

  • PPT = precipitated concentration [mol/m3bulk]

  • VF = precipitated volume fraction [m3/m3void]

  • SB = sorbed concentration [mol/m3bulk]

Optional Cards:

DATASET

Couples a cell-indexed dataset to a concentration (initial conditions only)

EQUILIBRATE_AT_EACH_CELL

Forces re-equilibration of constraints at each cell during setup of initial condition

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

IMMOBILE

Concentrations are provided for immobile species using the following list structure,

<string> <float>

species_name concentration [mol/m3bulk]

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]

Note that specific surface area supports units of area mineral per mass mineral (e.g. [cm2 mineral/g mineral]) where the specific surface area is based on the initial mass of mineral in a cell based on initial volume fraction.

Examples

CONSTRAINT initial
  CONCENTRATIONS
    H+     1.d-8      F
    HCO3-  1.d-3      G  CO2(g)
    Ca++   5.d-4      M  Calcite
  /
  MINERALS
    Calcite 1.d-5 1.d0
  /
END

CONSTRAINT initial_groundwater
  CONCENTRATIONS
    H+       1.d-7            M Calcite
    Ca++     1.20644e-3       T
    Cu++     1.e-8            T
    Mg++     5.09772e-4       T Dolomite
    UO2++    2.4830E-11       T DATASET initial_U
    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 DATASET initial_Calcite_vol_frac DATASET initial_Calcite_area
    Metatorbernite 0.    1. cm^2/cm^3
  /
END

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    0.18 cm^2/g
    Metatorbernite 0.0    1.
  /
/

CONSTRAINT initial
  CONCENTRATIONS
    C5H7O2N(aq) 1.d-5    T
    CH2O(aq)    61.13d-3 T
    CO2(aq)     1.d-3    T
    N2(aq)      1.d-10   T
    NH4+        1.d0     T
    NO2-        1.d-10   T
    NO3-        18.25d-3 T
    O2(aq)      1.d-3    T
  /
  IMMOBILE
    C_consumption 1.d-10
  /
END