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Kinetic Study of Hydrogen Abstraction Reactions from N-propyl/n-butylcyclohexane by Hydrogen Atom by Liuchao Lian; Yunrui He; Lili Xing; Cheng Xie; Zhandong Wang; Xuetao Wang; Haojie Li is a Engineering article available to read on EtoBox.

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Hydrogen abstraction reactions of alkylated cycloalkane by radicals play a fundamental role in combustion and atmospheric chemistry. In this work, we select two representative molecules in alkylated cycloalkane fuels, n-propylcyclohexane (nPCH) and n-butylcyclohexane (nBCH), to investigate the kinetics of their hydrogen abstraction reactions with hydrogen atom. The rate constants over a broad temperature range of 298–2000 K were calculated by using canonical transition state theory coupled with the multistructural torsional anharmonicity effect (TST/MS-T). We stress the particular importance of considering the MS-T anharmonicity for the investigated species involved in the H-abstraction pathways. Due to the approximate cancelation of the anharmonicity factor between the transition-state species and the reactant, the anharmonicity factors for reactions are spread over a narrower range of 0.7–3.3. The anharmonicity will slightly accelerate the H-abstraction for the nBCH system over the whole temperature range. The current results show that the multistructural torsional anharmonicity will influence the accurate estimation of competing relationships. We found that the total H-abstracti

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Author

Liuchao Lian; Yunrui He; Lili Xing; Cheng Xie; Zhandong Wang; Xuetao Wang; Haojie Li

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Engineering (Physical Sciences)