Theoretical investigation into the low-temperature oxidation of ethylbenzene

M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. MacKie

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

The classical topic on the oxidation of alkylbenzene has been revisited via performing accurate theoretical calculations to address the salient features for the initial oxidation of ethylbenzene. Potential energy surfaces are mapped out for all possible reactions in the systems of (1-phenylethyl + O2 and 2-phenylethyl + O2). Reaction rate constants at the high-pressure limit are calculated for all possible reactions in these two systems. Direct H abstraction from 1-phenylethyl radical by oxygen molecule appears to be an important route for the formation of styrene from the oxidation of ethylbenzene. Concerted elimination of HO2 is predicted to contribute significantly the production of styrene from system of 2-phenylethyl + O 2; especially at the atmospheric pressure and intermediate temperatures. Formation of the other major experimental product, benzaldehyde, is attributed to the unimolecular decomposition of C6H 5CH2(O)CH3 rather than to unimolecular isomerisation of the two initial peroxy adducts. Kinetic and mechanistic data presented herein are instrumental for better understanding of the oxidative decomposition of ethylbenzene, i.e., major constituents of commonly formulated fuel surrogates.

Original languageEnglish
Pages (from-to)315-323
Number of pages9
JournalProceedings of the Combustion Institute
Volume34
Issue number1
DOIs
Publication statusPublished - 2013
Externally publishedYes

Keywords

  • CBS-QB3
  • Ethylbenzene
  • Low-temperature oxidation
  • Reaction rate constants
  • VTST

ASJC Scopus subject areas

  • General Chemical Engineering
  • Mechanical Engineering
  • Physical and Theoretical Chemistry

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