丙烷热裂解反应机理及路径的研究

全文下载：2014020129

张红梅1， 温静1, 张晗伟1， 郝玉兰1， 李金莲1， 赵亮2

(1.东北石油大学 化学化工学院; 石油与天然气化工省高校重点实验室，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)

 摘要： 首先利用Materials Studio(MS)模拟计算得到的丙烷结构数据得到了丙烷热裂解最有可能发生的14个自由基一次反应，并获得其动力学与热力学参数，通过与已有的文献数据进行对比以及已有的烃类热裂解规律验证了MS软件计算结果的正确性；进而运用稳态过程中自由基生成与消耗速率相等的方法，对丙烷热裂解可能发生的一次反应不同路径进行了推导和计算，得到了生成乙烯和丙烯各路径的动力学参数，并预测得到了乙烯与丙烯的比例，该结果与文献中的实验结果吻合良好。

 关键词： 丙烷； 热裂解路径； 反应机理； 分子模拟

 中图分类号： O 643.12文献标志码： A

  Molecular Simulation of Kinetic Model of Propane Thermal Cracking Reaction

 ZHANG Hongmei1，WEN Jing1,ZHANG Hanwei 1，HAO Yulan1,LI Jinlian1,ZHAO Liang2

（1.Provincial Key Laboratory of Oil ＆Gas Chemical Technology, College of Chemistry and Chemical Engineering, Northeast Petroleum University, Daqing 163318,China；

2. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China）

 Abstract: The mechanism of propane thermal cracking was investigated using Materials Studio. The fourteen  elementary reactions were simulated. Kinetic and thermodynamic parameters for propane cracking were proposed to predict literature data which was compared with experimental data to validate the mechanism. The reaction paths were calculated by steadystate approximation in which propane is subjected to steam cracking. Further, the mechanism was used to predict product distribution and the ratio of ethylene to propylene produced in propane cracking. The simulation results were in good agreement with the experimental results.

 Key words: propane; thermal cracking path； reaction mechanism； molecular simulation

收稿日期： 20130502

作者简介： 张红梅(1961—)，女，教授.