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 language | English |
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Publication status | Published - 1 Jan 2019 |
Event | 12th Asia-Pacific Conference on Combustion, ASPACC 2019 - Fukuoka, Japan Duration: 1 Jul 2019 → 5 Jul 2019 |
Conference
Conference | 12th Asia-Pacific Conference on Combustion, ASPACC 2019 |
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Country/Territory | Japan |
City | Fukuoka |
Period | 1/07/19 → 5/07/19 |
ASJC Scopus subject areas
- Chemical Engineering(all)
- Energy Engineering and Power Technology
- Fuel Technology
- Condensed Matter Physics