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Mass Action Law

Group /input/model/unit_XXX(/particle_type_YYY)/phase_reaction_ZZZ/ - TYPE = MASS_ACTION_LAW

For information on model equations, refer to Mass Action Law.

Notes

  • reaction_phase_ZZZ refers to one of the phase-specific raction groups listed in Reaction models, e.g., reaction_bulk_ZZZ, reaction_solid_ZZZ, or reaction_particle_ZZZ (for particle type YYY).

  • Some dimensions below depend on the hosting phase of this model instance:

    • Bulk phase or particle liquid phase: NVAR = NCOMP

    • Particle solid phase: NVAR = NTOTALBOUND (total number of bound states across all components)

MAL_KFWD

Forward rate constants for reactions in this phase (available for external functions)

Type: double

Range: \(\geq 0\)

Length: \(\texttt{NREACT}\)

MAL_KBWD

Backward rate constants for reactions in this phase (available for external functions)

Type: double

Range: \(\geq 0\)

Length: \(\texttt{NREACT}\)

MAL_STOICHIOMETRY

Stoichiometric matrix as \(\texttt{NVAR} \times \texttt{NREACT}\) matrix in row-major storage (phase-dependent NVAR, see Notes)

Type: double

Length: \(\texttt{NVAR} \cdot \texttt{NREACT}\)

MAL_EXPONENTS_FWD

Forward exponent matrix as \(\texttt{NVAR} \times \texttt{NREACT}\) matrix in row-major storage (optional, calculated from \(\texttt{MAL_STOICHIOMETRY}\) by default)

Type: double

Length: \(\texttt{NVAR} \cdot \texttt{NREACT}\)

MAL_EXPONENTS_BWD

Backward exponent matrix as \(\texttt{NVAR} \times \texttt{NREACT}\) matrix in row-major storage (optional, calculated from \(\texttt{MAL_STOICHIOMETRY}\) by default)

Type: double

Length: \(\texttt{NVAR} \cdot \texttt{NREACT}\)

CADET Python Interface Example

This example shows the configuration of one mass-action-law reaction system. The system has two components A and B, where A reactions to B. In addition to that the model includes: - A forward reaction rate constant of 1.0 - A backward reaction rate constant of 1.0

# Reaction in a bulk liquid phase:

input.model.unit_000.NREAC_LIQUID = 1
input.model.unit_000.reaction_liquid_000.type = MASS_ACTION_LAW
input.model.unit_000.reaction_liquid_000.MAL_KFWD = [1.0]
input.model.unit_000.reaction_liquid_000.MAL_KBWD = [1.0]
input.model.unit_000.reaction_liquid_000.MAL_STOICHIOMETRY = [-1.0, 1.0] # A -> B

# Reaction in a particle liquid phase:

input.model.unit_000.particle_type_000.NREAC_PORE = 1
input.model.unit_000.particle_type_000.reaction_liquid_000.type = MASS_ACTION_LAW
input.model.unit_000.particle_type_000.reaction_liquid_000.MAL_KFWD = [1.0]
input.model.unit_000.particle_type_000.reaction_liquid_000.MAL_KBWD = [1.0]
input.model.unit_000.particle_type_000.reaction_liquid_000.MAL_STOICHIOMETRY = [-1.0, 1.0] # A -> B

See also