Ab initio kinetics on cyclohexylperoxy radical: The product of oxygen addition to cyclohexyl

被引：6

作者：

Tian, Zemin ^{[1
]}

Li, Jinghua ^{[1
]}

Yan, Yingwen ^{[1
]}

机构：

[1] Nanjing Univ Aeronaut & Astronaut, Aeroengine Thermal Environm & Struct Key Lab Mini, Nanjing 210016, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 755卷

基金：

中国国家自然科学基金;

关键词：

Low temperature oxidation; Cyclohexylperoxy radical; Rate kinetics; O-2; addition; LOW-TEMPERATURE OXIDATION; PRESSURE RATE RULES; ETHYLCYCLOHEXANE; THERMOCHEMISTRY; ABSTRACTION; COMBUSTION; WELL;

D O I：

10.1016/j.cplett.2020.137784

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The chemistry of cyclohexylperoxy radical was investigated using ab initio theoretical approach. The geometries and frequencies of all stationary points on the potential energy surfaces were evaluated at B3LYP/6-311+ +G(d,p) level and the energies were refined at DLPNO-CCSD(T)/CBS level. Then the rate constants of all reactions were computed based on TST theory and the pressure-dependent effects were evaluated using RRKM/ME theory. The present rate constants were proved to reduce ignition delay times of cyclohexane at NTC region and to enhance dissociation rate of cyclohexane at 550-750 K, in comparison with results obtained with a previous cyclohexane low-temperature mechanism.

引用

页数：13

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