GasphaseReactions

calculatemolarproductionrates!(ms::MixtureState, gd::GasmechDefinition, thermoobj)

• ms: State object
• gd: Struct of the type GasMechDefinition
• thermo_obj: ThermoObj structure

return value is in mol/m3

cleanup!(species::Array{T}, allspecies::Array{T}) where T <: AbstractString

• In the case of fall-off reactions, the reactant and product species may contain

"(" as part of the species name and this occurs at the end of the name. This needs to be cleaned up

collectspecies!(gasphasespecies::Array{T}, data_string::T)

• This function is not for extermal calls

function for reading the species present in the gasphase mechanism from the SPECIES .. END block

compilegaschemistry(inputfile::T)

• inputfile : inputfile including the path

Function for reading the gasphase input file. The function returns the definition of gasphase mechanism

delete_tbs(tbs, args...) function to delete the third body species from the reactant and product list

falloffspecies(rxn_string::AbstractString)

• Function to find the species acting as third body in a fall-off

reaction. The species could be (+M) or (+Sp), where sp is any species present in the mechanism

modify_coefficients!(args...)

• Chemkin gasphase chemistry allows non unity stoichiometric coefficients.

This function identifies the coefficients of any species that is not 1 and modifies the reactant and product species list accordingly

function parsereaction(datastring::AbstractString)

• function for reading the reactions present in the REACTIONS... END block

parsethirdbodycollisiondata(gasphasespecies::Array{T}, datastring::T)

• Function for parsing the third body collision data

parsepressuredependentmodelparams(gasphase_reactions::AbstractString) Function for parsing the pressure dependent model parameters TROE and SRI reactions

Calculate Arrhenius rate constant

readgaschem!(gasphasespecies::Array{T}, inputfile::T, libdir::T) where T <: AbstractString

• gasphase_species : list of species present in the mechanism
• input_file : input file including the path

Function for reading the gasphase mechanism file. Only chemkin input file is supported

reduced_pressure(id, k, T, conc, low, high)

• calculate the reduced pressure
• id: reaction id
• k : forward reaction rate constant
• T : mixture temperature
• tb_conc : third body concentration
• low : struct Arrhenius
• high : struct Arrhenius
• unimol : whether unimolecular or bimolecular boolean

thirdbodycollision(rxnid::Int64,conc::Array{Float64},tbcall::Dict{Int64, Dict{Int64, Float64}})

• Function for the calculation of third body collision effciencies. If third body effciency is not specified for a species then that is assumed as 1. If no collision effciencies are specified then [M] is nothing but the concentration of the mixture

unitconversionA(params::Array{Arrhenius}, factor)

• Function for converting pre-exponential factor to units of moles the units are in cm-mol-s-K

unitconversionE(params::Array{Arrhenius}, factor)

• Function for converting the activation energy to SI units J/Mol