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CONSTRAINTS Card
To create a set of solute concentration constraints.
Required Cards:
- CONSTRAINT <name>
- specify the name of the constraint for future reference.
- CONCENTRATIONS
solute concentrations are provided for the species in the following list.
<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 (concentration is initial guess)
- G = concentration based on equilibrium with a gas (concentration is fugacity)
- 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 (concentration is initial guess)
- FREE_ION_GUESS
Provides PFLOTRAN with an initial guess for the free ion concentrations of the aqueous species and improves convergence of initial speciation calculations.
<string> <float>
species_name guess
- MINERALS
mineral concentrations are provided for the minerals in the following list.
<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. / /
Updated