| 异丁烷热裂解反应机理的分子模拟 |
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| 引用本文： | 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. |
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| 作者姓名： | 张红梅 张晗伟 顾萍萍 赵亮 |
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| 作者单位： | 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 |
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| 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。
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| 关 键 词： | 异丁烷 热裂解 反应机理 分子模拟 |
| 收稿时间： | 2012-02-27 |
| 修稿时间： | 2012-05-14 |
Molecular simulation research on pyrolysis mechanism of isobutane |
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| ZHANG Hongmei
,
ZHANG Hanwei
,
GU Pingping
,
ZHAO Liang.Molecular simulation research on pyrolysis mechanism of isobutane[J].Journal of Chemical Industry and Engineering(China),2012,63(10):3138-3142. |
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| Authors: | ZHANG Hongmei ZHANG Hanwei GU Pingping ZHAO Liang |
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| Affiliation: | 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 |
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| 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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| Keywords: | isobutane pyrolysis reaction mechanism molecular simulation |
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