A Python function to extract all the reaction information based on Cantera

Author: Yang Gao

Email: [email protected]

Extract reaction information from Cantera functions

including: reaction rate parameters, third-body species and efficiencies, fall-off parameters

Reaction types supported

Only support simple reactions, third-body reactions, and fall-off reactions.

Do not support SRI, PLOG, CHEBY, and chemically activated reactions so far.

Update

Add the support for PLOG reactions, June 12, 2017

Do not support SRI, CHEBY, and chemically activated reactions so far.

See Issue

How to call

Function: get_reaction_info(g, i)

g is the initialized chemistry

e.g. g = ct.Solution('h2.cti')

i the reaction index - 1 (Python is 0 based)

return reac

Test script: test_get_reaction_info.py

Output file: get_reaction_info.txt

Reaction mechanism

h2.cti : H2 combustion

h2-plog.cti : add one artificial plog reaction as the last reaction

Reaction rate information

reac.RA, reac.RB, reac.RE : forward temperature ABE factors

RE is converted and divided by RU, so

kf = AT**Bexp(-E/T)

RA is kmole based, and converted to mole based in the test_get_reaction_info.py based on reaction order

Third body information

reac.ITHB: number of enhanced third-body species, type: int

reac.NKTB: indices of enhanced third-body species, type: list

reac.AIK: efficiencies of enhanced third-body species, type: list

Fall reaction information

reac.Fall: first 3-> low pressure limit ABE, 4th-7th: alpha, T3, T1, T2 (T2 is only for 7 parameters Troe)

Reaction type flag

reac.isReversible = False

reac.isThirdbody = False

reac.isFalloff = False

reac.isChemical = False

reac.isPLOG = False

reac.isSimple = False

reac.isLindemann = False

reac.isTroe = False

reac.isTroe6 = False

reac.isTroe7 = False