异丁烷热裂解反应机理的分子模拟

doi:10.3969/j.issn.0438-1157.2012.10.019

化工学报 ›› 2012, Vol. 63 ›› Issue (10): 3138-3142.DOI: 10.3969/j.issn.0438-1157.2012.10.019

• 催化、动力学与反应器 • 上一篇下一篇

异丁烷热裂解反应机理的分子模拟

张红梅¹, 张晗伟¹, 顾萍萍¹, 赵亮²

1. 东北石油大学化学化工学院, 黑龙江大庆 163318;
2. 中国石油大学(北京)重质油国家重点实验室, 北京 102249

收稿日期:2012-02-27 修回日期:2012-05-14 出版日期:2012-10-05 发布日期:2012-10-05
通讯作者: 张红梅
作者简介:张红梅(1961- ),女,博士,教授。

Molecular simulation research on pyrolysis mechanism of isobutane

ZHANG Hongmei¹, ZHANG Hanwei¹, GU Pingping¹, ZHAO Liang²

1. School of Chemistry & Chemical Engineering, Northeast Petroleum University, Daqing 163318, Heilongjiang, China;
2. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China

Received:2012-02-27 Revised:2012-05-14 Online:2012-10-05 Published:2012-10-05

摘要/Abstract

摘要： 用分子模拟方法对异丁烷的热裂解反应机理进行了研究,建立了可能的反应路径,为了确定每个反应发生的可能性和难易程度,对各个基元反应做了热力学和动力学的计算。结果表明,其热裂解反应的速率控制步骤为异丁烷分子中C—C键断裂生成CH₃自由基和em-C₃H₇自由基的反应,动力学上最支持生成丙烯的反应路径,目的产物中丙烯与异丁烯的比例为1.40:1,与实验值较接近。

关键词: 异丁烷, 热裂解, 反应机理, 分子模拟

Abstract: The pyrolysis mechanism of isobutane was researched using molecular simulation method.The reaction path was built.In order to determine the possibility and difficulty level of each reaction,thermodynamics and kinetics calculations were made for each elementary reaction.The results showed that the rate-controlling step was the breaking of C—C bond in the molecule of isobutane,and the products were CH₃ free radical and em-C₃H₇ free radical.Formation of propylene was the main reaction path,which was supported by kinetics.The yield ratio of propylene and isobutylene was 1.40:1,which coincided with the experimental fact.

Key words: isobutane, pyrolysis, reaction mechanism, molecular simulation

中图分类号:

张红梅, 张晗伟, 顾萍萍, 赵亮. 异丁烷热裂解反应机理的分子模拟[J]. 化工学报, 2012, 63(10): 3138-3142.

ZHANG Hongmei, ZHANG Hanwei, GU Pingping, ZHAO Liang. Molecular simulation research on pyrolysis mechanism of isobutane[J]. CIESC Journal, 2012, 63(10): 3138-3142.

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异丁烷热裂解反应机理的分子模拟

Molecular simulation research on pyrolysis mechanism of isobutane

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