Molecular simulation research on pyrolysis mechanism of isobutane

ZHANG Hongmei; ZHANG Hanwei; GU Pingping; ZHAO Liang

doi:10.3969/j.issn.0438-1157.2012.10.019

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Molecular simulation research on pyrolysis mechanism of isobutane

更新时间：2025-12-10

- Molecular simulation research on pyrolysis mechanism of isobutane
- CIESC Journal Issue 10, Pages: 3138-3142(2012)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2012.10.019
  CLC： Q031.3O641.12
- Online First：05 October 2012，
  
  Published：05 October 2012
- 稿件说明：
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ZHANG Hongmei, ZHANG Hanwei, GU Pingping, et al. Molecular simulation research on pyrolysis mechanism of isobutane[J]. CIESC Journal, 2012, (10): 3138-3142.
DOI：

ZHANG Hongmei, ZHANG Hanwei, GU Pingping, et al. Molecular simulation research on pyrolysis mechanism of isobutane[J]. CIESC Journal, 2012, (10): 3138-3142. DOI： 10.3969/j.issn.0438-1157.2012.10.019.

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。

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.

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