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Theoretical investigation of the ethylbenzene with NH2 radical: H abstraction and addition reactions pathways

Siddique, K., Altarawneh, M.ORCID: 0000-0002-2832-3886, Saeed, A., Gore, J. and Dlugogorski, B.Z. (2017) Theoretical investigation of the ethylbenzene with NH2 radical: H abstraction and addition reactions pathways. In: 11th Asia-Pacific Conference on Combustion, ASPACC 2017, 10 - 14 December, University of Sydney, Sydney, Australia pp. 163-166.

Abstract

Thermal processes like pyrolysis of biomass and coal account for the interaction of alkylbenzenes with amidogen (NH2) radical. The NH2 radical evolves from the oxidation of ammonia and hydrogen cyanide in processes encompassing the transformation of nitrogenous fuels, with significant propositions to atmospheric and combustion systems. In this study, for the first time, we investigate the gas-phase mechanisms governing the reactions of ethylbenzene, as modelled alkylbenzene species, with NH2 radical. More specifically, we determine H abstractions and addition reactions of ethylbenzene with NH2. We compute standard reaction (ΔrHº298) and activation (ΔHº298) enthalpies for H removal from the alkyl side chains (primary H and benzylic H) in ethylbenzene, as well as the addition of NH2 at the four possible sites (ipso, ortho, meta and para) of the ethylbenzene phenyl ring. The kinetic analysis of the interaction of ethylbenzene with NH2 shows that abstraction of benzylic H atom represents the exclusive plausible corridor at all temperatures. The computed mechanistic and kinetic parameters (fitted in the temperature range of 300-2000 K) entail high accuracy level and corroborate with the available literature measurements.

Item Type: Conference Paper
Murdoch Affiliation: School of Engineering and Information Technology
Publisher: Combustion Institute
Copyright: © 2018 Combustion Institute
Conference Website: https://www.combustioninstitute.org/ci-event/11th-...
URI: http://researchrepository.murdoch.edu.au/id/eprint/53187
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