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Chemical kinetic modeling study of shock tube ignition of heptane isomers
Author(s) -
Westbrook Charles K.,
Pitz William J.,
Curran Henry C.,
Boercker Janice,
Kunrath Eric
Publication year - 2001
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/kin.10020
Subject(s) - heptane , shock tube , chemistry , alkane , branching (polymer chemistry) , ignition system , hydrocarbon , stoichiometry , thermodynamics , kinetic energy , chemical reaction , reaction rate , elementary reaction , reaction rate constant , organic chemistry , kinetics , shock wave , catalysis , physics , quantum mechanics
High‐temperature detailed chemical kinetic reaction mechanisms are developed for all nine chemical isomers of heptane (C 7 H 16 ), following techniques and models developed previously for other smaller alkane hydrocarbon species. These reaction mechanisms are tested by computing shock tube ignition delay times for stoichiometric heptane/oxygen mixtures diluted by argon. Although no corresponding experiments have been reported in the literature for most of these isomers of heptane, intercomparisons between the computed results for these isomers and comparisons with available experimental results for other alkane fuels are used to validate the reaction mechanisms as much as possible. Differences in the overall reaction rates of these heptane isomers are discussed in terms of differences in their molecular structure and the resulting variations in rates of important chain branching and termination reactions. The implications of these results regarding ignition of other alkane fuels are discussed. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 868–877, 2001