Kinetic Models

Chemkin

Classes and functions related to writing Chemkin files. Please note these modules were written specifically for the Vlachos group’s in-house version. Features may or may not be supported in the commercial version.

Classes

`chemkin.CatSite`	Catalyst site for Chemkin
`reaction.ChemkinReaction`	Chemkin reaction.

Input and Output

`io.chemkin.read_reactions`	Directly read reactions from Chemkin gas.inp or surf.inp files
`io.chemkin.write_EA`	Writes the EAs.inp or EAg.inp file for Chemkin
`io.chemkin.write_gas`	Writes the gas.inp Chemkin file.
`io.chemkin.write_surf`	Writes the surf.inp Chemkin file
`io.chemkin.write_T_flow`	Writes the T_flow.inp Chemkin file
`io.chemkin.write_tube_mole`	Write tube_mole.inp Chemkin file

Examples

Chemkin_IO

Cantera

Classes and functions related to Cantera. This functionality is still in its early stages.

Phases

`cantera.phase.Phase`	Parent class for Cantera phases
`cantera.phase.IdealGas`	Expresses ideal gas as Cantera CTI file.
`cantera.phase.StoichSolid`	Expresses stoichiometric solid as Cantera CTI file.

Units

cantera.units.Units

Expresses units as Cantera CTI file.

Input and Output

io.cantera.obj_to_cti

Converts elementary data types to CTI format

OpenMKM

Classes and functions related to OpenMKM. This functionality is still in its early stages.

Phases

`omkm.phase.IdealGas`	OpenMKM implementation of the ideal gas phase.
`omkm.phase.StoichSolid`	OpenMKM implementation of the stoichiometric solid phase.
`omkm.phase.InteractingInterface`	OpenMKM implementation of interacting interface.

Reactions

`omkm.reaction.SurfaceReaction`	Expresses OpenMKM surface reaction in Cantera CTI format reaction.
`omkm.reaction.BEP`	Represents BEP relationships used by OpenMKM.

Units

omkm.units.Units

OpenMKM implementation of the units.

Input and Output

`io.omkm.write_cti`	Writes the units, phases, species, lateral interactions, reactions and additional options in the CTI format for OpenMKM
`io.omkm.write_yaml`	Writes the reactor options in a YAML file for OpenMKM.
`io.omkm.get_species_phases`	Helper method to organize species into its phases
`io.omkm.get_reactions_phases`	Helper method to organize reaction into its phases
`io.omkm.get_interactions_phases`	Helper method to organize reaction into its phases
`io.omkm.organize_phases`	Helper method to organize phase data for OpenMKM

Examples

OpenMKM_IO

Zacros

Classes related to Zacros.

Classes

empirical.zacros.Zacros

Stores the information for an individual nasa specie Inherits from pmutt.empirical.EmpiricalBase