Chemical kinetic modeling study of shock tube ignition of heptane isomers

High-temperature detailed chemical kinetic reaction mechanisms are developed for all nine chemical isomers of heptane (C7H16), 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. (C) 2001 John Wiley & Sons, Inc.