The decomposition of normal hexyl radicals

Multichannel decomposition and isomerization of octyl radicals

“…These situations are rarely considered in standard texts. These unique problems have now been satisfactorily solved and are discussed in previous reports [4][5][6].…”

“…doi:10.1016/j.proci.2008.05.048 unimolecular decomposition and isomerization processes in combustion environments. Previous studies have covered normal pentyl [4], hexyl [5] and heptyl [6] radicals. Cracking patterns and thermal rate constants have been derived.…”

“…The earlier studies [4][5][6] are based on the combination of experimental work in a single pulse shock tube and available literature results. These have demonstrated the consistency of the experimental results with the assumption that after methyl high pressure rate expressions for beta bond scissions is independent of the size of the linear alkyl radical being ejected.…”

An experimental and kinetic modeling study of n -hexane oxidation

“…Tsang et al derived the high-pressure limit rate constants for the decomposition of n-hexyl radicals from experiments that were performed in a single pulse shock tube over a temperature range of 890-1020 K at pressures of 1.5-5.0 bar [45]. The rate constants of the isomerization reactions of n-hexyl radicals were also obtained by combining these experimental results with other literature values of the beta bond scission reactions of hexyl radicals.…”

“…Therefore the high-pressure limit rate constants for the decomposition and isomerization of n-hexyl radicals are used directly in the mechanism without further consideration of pressure effects, as fall-off from the high-pressure limit is negligible for n-hexane at the conditions investigated here. Figure S2 in the Supplemental Material compares the simulations using high pressure limit rate constants [45] and pressure dependent rate coefficients calculated using QuantumRice-Ramsperger-Kassel/Modified Strong Collision (QRRK/MSC) theory. Almost no difference has been observed in the predicted ignition delay times.…”