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Automatic reduction of detailed mechanisms of combustion of alkanes by chemical lumping
Author(s) -
Fournet R.,
Warth V.,
Glaude P. A.,
BattinLeclerc F.,
Scacchi G.,
Côme G. M.
Publication year - 2000
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/(sici)1097-4601(2000)32:1<36::aid-jck5>3.0.co;2-0
Subject(s) - chemistry , combustion , heptane , radical , alkane , reaction rate constant , thermodynamics , elementary reaction , range (aeronautics) , reaction mechanism , kinetic energy , computational chemistry , hydrocarbon , organic chemistry , kinetics , aerospace engineering , classical mechanics , physics , engineering , catalysis
This article presents an automatic method for reducing a detailed primary mechanism of combustion of any single alkane. Free radicals having the same molecular formula and the same functional groups are lumped into one single species. The number of free radicals of the primary mechanism is divided by a factor 16 in the case of n ‐heptane. The kinetic parameters of lumped reactions are computed as weighted means of individual rate constants without any fitting process. The simulations of lumped and detailed mechanisms of combustion of isooctane and n ‐heptane show a good agreement in a wide temperature range (600–1200 K). © 2000 John Wiley & Sons, Inc. Int J Chem Kinet 32: 36–51, 2000