High-level thermochemistry study of hydrogen abstraction reactions of large straight-chain alkanes molecules by hydrogen, hydroxyl and hydroperoxyl radicals

Yicheng Chi, Qinghui Meng, Lidong Zhang, Peng Zhang

Research output: Unpublished conference presentation (presented paper, abstract, poster)Conference presentation (not published in journal/proceeding/book)Academic researchpeer-review

Abstract

Most aircraft engines are powered by burning aviation kerosene, which is primarily composed of large hydrocarbon molecules, especially large-chain alkanes, containing more than 10 carbon atoms. This study aims to provide an accurate and efficient approach for the computational thermochemistry of large straight chain alkanes. This paper presents an ONIOM[QCISD(T)/CBS:DFT]-method-based theoretical study on the hydrogen abstraction reactions of large straight-chain alkanes CnH2n+2 (n=1-16) by hydrogen (H), hydroxyl (OH) and hydroperoxyl (HO2) radicals. The results are in very good agreement with those obtained using the widely accepted high-level QCISD(T)/CBS method and the computational errors were less than 0.15 kcal/mol, so it provides the reliable thermochemical data for chemical kinetics calculation.

Original languageEnglish
Publication statusPublished - 1 Jan 2019
Event12th Asia-Pacific Conference on Combustion, ASPACC 2019 - Fukuoka, Japan
Duration: 1 Jul 20195 Jul 2019

Conference

Conference12th Asia-Pacific Conference on Combustion, ASPACC 2019
CountryJapan
CityFukuoka
Period1/07/195/07/19

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Energy Engineering and Power Technology
  • Fuel Technology
  • Condensed Matter Physics

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