Modeling of the gas-phase oxidation of cyclohexane

被引：75

作者：

Buda, Frederic ^{[1
]}

Heyberger, Barbara ^{[1
]}

Fournet, Rene ^{[1
]}

Glaude, Pierre-Alexandre ^{[1
]}

Warth, Valerie ^{[1
]}

Battin-Leclerc, Frederique ^{[1
]}

机构：

[1] Ecole Natl Super Ind Chim, Inst Natl Polytech Lorraine, CNRS, Dept Chim Phys React,UMR 7630, F-54001 Nancy, France

来源：

ENERGY & FUELS | 2006年 / 20卷 / 04期

关键词：

D O I：

10.1021/ef060090e

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

This paper presents a modeling study of the oxidation of cyclohexane from low to intermediate temperature (650-1050 K), including the negative temperature coefficient (NTC) zone. A detailed kinetic mechanism has been developed using computer-aided generation. This comprehensive low-temperature mechanism involves 513 species and 2446 reactions and includes two additions of cyclohexyl radicals to oxygen, as well as subsequent reactions. The rate constants of the reactions involving the formation of bicyclic species (isomerizations, formation of cyclic ethers) have been evaluated from literature data. This mechanism is able to satisfactorily reproduce experimental results obtained in a rapid-compression machine for temperatures ranging from 650 to 900 K and in a jet-stirred reactor from 750 to 1050 K. Flow-rate analyses have been performed at low and intermediate temperatures.

引用

页码：1450 / 1459

页数：10

共 33 条

[1] A COMPILATION OF KINETIC-PARAMETERS FOR THE THERMAL-DEGRADATION OF NORMAL-ALKANE MOLECULES [J].