MEASURE

7. measure.rs - The reservoir state method

This module provides an implementation of the reservoir state method for reducing a master equation model of unimolecular reaction networks to a set of phenomenological rate coefficients k(T,P).

class measure.rs.ReservoirStateError

An exception raised when the reservoir state method is unsuccessful for any reason. Pass a string describing the cause of the exceptional behavior.

measure.rs.applyReservoirStateMethod()

Use the reservoir state method to reduce the master equation model to a set of phenomenological rate coefficients k(T,P) and a set of time-independent population vectors \vector{u}_{ij} and \vector{v}_{im}. Inputs are the temperature T in K; pressure P in Pa; list of energy grains Elist in J/mol; dimensionless densities of states for each isomer and reactant channel densStates; collision matrix Mcoll for each isomer; isomerization, association, and dissociation microcanonical rate coefficients Kij, Fim, and Gnj, respectively; energies of the first reactive grain for each isomer Ereac in J/mol; and the numbers of isomers, reactant channels, and product channels Nisom, Nreac, and Nprod, respectively. The method involves a significant linear solve, which is accelerated by taking advantage of the bandedness of the active-state matrix. The nonreactive grains are placed in the reservoir, while the reactive grains are placed in the active-state.

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