石油学报(石油加工) ›› 2012, Vol. 28 ›› Issue (6): 986-990.doi: 10.3969/j.issn.1001-8719.2012.06.015

• 研究报告 • 上一篇    下一篇

丙烷热裂解反应机理的分子模拟

张红梅1,顾萍萍1,张晗伟1,赵亮2   

  1. 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  重质油国家重点实验室,北京 102249
  • 收稿日期:2011-11-14 修回日期:2012-07-26 出版日期:2012-12-25 发布日期:2012-12-20
  • 通讯作者: 张红梅,女,教授,博士,从事化工过程及计算机数值模拟方面的研究;E-mail: cxhzhm@163.com E-mail:gupingpinglove11@163.com

Molecular Simulation of Propane Pyrolysis Reaction

ZHANG Hongmei1, GU Pingping1, ZHANG Hanwei1, ZHAO Liang2   

  1. 1. School of Chemistry & Chemical Engineering, Northeast Petroleum University, Daqing 163318, China; 2. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China
  • Received:2011-11-14 Revised:2012-07-26 Online:2012-12-25 Published:2012-12-20

摘要: 采用分子模拟方法提出了一种建立烃类蒸汽热裂解反应动力学模型的新方法;以丙烷为例介绍了分子模拟计算的过程,并将模拟计算结果与已有的热裂解规律和实验数据进行了对比,同时对其动力学规律进行了分析。结果表明,采用分子模拟方法与实验研究以及已有的动力学研究成果相结合的方法研究烃类热裂解反应是可行的,该方法可以在节省人力、物力、财力的前提下,加快对裂解反应机理的研究进度,以适应目前裂解原料频繁变动引起的工业生产优化困难的特点。

关键词: 丙烷, 裂解, 反应机理, 分子模拟, 动力学模型

Abstract: A new technique, combined with the molecular simulation method, was established for a kinetic model of steam hydrocarbon pyrolysis. By taking propane for a target, the molecular calculation was introduced by comparing the simulation results with the experimental pyrolysis data, and analyzing on the reaction kinetics. The results showed that the method of steam hydrocarbon pyrolysis reaction was consistent with one combined the molecular simulation and the experimental kinetic. This method could accelerate the molecular dynamic calculation with less manpower, material and financial resources, adapting to the feature of industrial optimization being difficult caused by the materials frequent change.

Key words: propane, pyrolysis, reaction mechanism, molecular simulation, kinetic model