首页|Implication of Sensitive Reactions to Ignition of Methyl Pentanoate:H-Abstraction Reactions by H and CH3 Radicals

Implication of Sensitive Reactions to Ignition of Methyl Pentanoate:H-Abstraction Reactions by H and CH3 Radicals

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Methyl pentanoate(MP)was identified as a potential can-didate.To facilitate the application of MP with high effi-ciency in engines,a comprehensive understanding of combustion chemical kinetics of MP is necessary.In this work,the H-abstraction reactions from MP by H and CH3 radicals,critical in controlling the initial fuel consumption,are theoretically investi-gated at the DLPNO-CCSD(T)/CBS(T-Q)//M06-2X/cc-pVTZ level of theory.The multistructural torsional(MS-T)anharmonicity is charac-terized using the dual-level MS-T method;the HF/3-21G and M06-2X/cc-pVTZ methods are chosen as the low-and high-level methods,respectively.The conventional transition state theory(TST)is employed to calculate the high-pressure limit rate constants at 298-2000 K with the Eckart tunneling correction.Our calculations indicate that the hydrogen atoms of the methylene functional group are easier to be abstracted by H and CH3 radicals.The multistructural torsional anharmonicities of H-abstraction reactions MP+H/CH3 are significant within the temperature range investigated.The tunneling effects are more pronounced at low temperatures,and contribute considerably to the rate constants below 500 K.The model from the work of Diévart et al.is updated with our calculations,and the simulations of the updated model are in excellent agreement with the reported ignition delay time of MP/O2/Ar and MP/Air mixtures.The sensitivity analysis indicates that the H-abstraction reactions,MP+H ＝ CH3CH2CHCH2C(＝O)OCH3/CH3CHCH2CH2C(＝O)OCH3+H2,are critical in controlling the initial fuel consumption and ignition delay time of MP.

Methyl pentanoateH-AbstractionDual-level MS-TIgnition delay timeKinetic modeling

SHANG Yanlei、NING Hongbo、SHI Jinchun、LUO S.N

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Key Laboratory of Advanced Technologies of Materials,Ministry of Educa-tion,Southwest Jiaotong University,Chengdu 610031,P.R.China

The Peac Institute of Multiscale Sciences,Chengdu 610027,P.R.China

This work was supported by the National Natural Science Foundation of ChinaThis work was supported by the National Natural Science Foundation of ChinaWe thank to the computational support by the Supercomputing Center of School of Materials Science and Engineering,South-west Jia

20190306411627901

2021

高等学校化学研究(英文版)
吉林大学

高等学校化学研究(英文版)

CSTPCDCSCDSCI
影响因子：0.871
ISSN：1005-9040
年,卷(期)：2021.37(3)
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