ReactionCommons

Arrhenius reaction rate parameters

Auxiliary reaction data for gasphase kinetics

Object defining the gasphase reaction mechanism

Object defining an elementary gasphase reaction

Stoichiometry object for gasphase reactions for an individual reaction

An anstract type for surface reaction mechanism parameter definitions

Object for defining order of a reaction using FORD or RORD keyword for gasphase reactions

composite type for the definition of site definition of a surface reaction mechanism

Parameters for Sri reaction parameters

Parameters for troe reaction parameters

User state for use in user defined reaction rate calculations

Function to determine the coverage dependency, order dependency and MWC for a reaction

Usage

get_dependencies(cov_dep_rxns,order_dep_rxns,mwc_rxns,rxn_id)

• covdeprxns::Dict{Int64=>Dict{Int64=>Float64}}
• orderdeprxns::Dict{Int64=>Dict{Int64=>Float64}}
• mwc_rxns::Array{Int64}
• rxn_id::Int64

The function returns a tuple of cov,order and mwc

Separate the reactants and products from the stoichiometric equation

Usage:

parase_rxn_string(rxn_str)

• rxn_str::String: String representing the reaction equation

Create array of structures of SpeciesRxnMap. The SpeciesRxnMap is a composit structure of species_id in participating reactions and the stoichiometric coefficients

Usage

species_rxn_map(gas_species,sm)

• gas_species::Array{String,1} : list of gas phase species
• sm::SurfaceMechanism : SurfaceMechanism composite type