石油学报(石油加工) ›› 2016, Vol. 32 ›› Issue (5): 1055-1061.doi: 10.3969/j.issn.1001-8719.2016.05.025

• 研究报道 • 上一篇    下一篇

1-丁烯热裂解反应机理的数值模拟

李金莲1,张红梅1,李春秀1,孙维1,郝玉兰1,赵亮2,赵晶莹3   

  1. 1东北石油大学 化学化工学院 石油与天然气化工省重点实验室, 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; 3中国石油 大庆化工研究中心, 黑龙江 大庆 163714
  • 收稿日期:2015-09-21 修回日期:2015-12-04 出版日期:2016-10-25 发布日期:2016-12-01
  • 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领域的研究;E-mail:cxhzhm@163.com E-mail:lijinlian33@163.com
  • 作者简介:李金莲,女,副教授,硕士,从事化工过程及计算机数值模拟领域的研究;Tel:15145995289;E-mail:lijinlian33@163.com
  • 基金资助:
    黑龙江省教育厅自然科学基金项目(12541074)和东北石油大学校青年基金项目(2013NQ113)资助

Numerical Simulation on Reaction Mechanism of 1Butene Pyrolysis

LI Jinlian1, ZHANG Hongmei1, LI Chunxiu1, SUN Wei1, HAO Yulan1, ZHAO Liang2, ZHAO Jingying3   

  1. 1Provincial Key Laboratory of Oil & Gas Chemical Technology, College 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; 3China National Petroleum Corporation, Daqing Chemical Research Center, Daqing 163714, China
  • Received:2015-09-21 Revised:2015-12-04 Online:2016-10-25 Published:2016-12-01

摘要: 采用Materials studio分子模拟软件和Aspen plus过程模拟软件研究了1丁烯热裂解的反应机理。结果表明,1丁烯热裂解的反应产物主要由4个链传递循环和2个链传递反应通过不断消耗原料而生成。其中,4个循环中有3个是由1C4H7·3循环反应组成,分别经过生成丁二烯和H·的反应,最后生成乙烯和乙烷、丙烯和甲烷、氢气,丁二烯收率是这3个循环的总和;另一个循环由1C4H7·4形成,产物为乙烯。2个链传递反应由1丁烯链引发生成的CH3·和1C3H5·3两个自由基继续与1丁烯进行链传递组成,分别生成等量的甲烷和丙烯。

关键词: 1-丁烯, 热裂解, 反应机理, 分子模拟, 过程模拟

Abstract: A new study method combining the molecular simulation with the simulation calculation of onedimensional technology mathematical model was presented through the integration of the Materials studio software and the Aspen plus software, by which freeradical mechanism of 1butene thermal cracking was studied. The research results showed that four chain reaction cycles and two chain propagation reactions occurred in 1butene thermal cracking, among which three chain reaction cycles started from 1C3H7〖KG-*2/3〗·〖KG-*5〗3 and through the reactions to form butadiene and H〖KG-*2〗·, finally ethylene and ethane, propylene and methane, and H2, respectively, the other chain reaction cycle started from 1C4H7·4. The butadiene yield was obtained from the former three recycles.The two chain propagation reactions included the chain propagation reaction of 1butene to form CH3· and 1C3H5·3, and the chain propagation reaction of CH3· and 1C3H5·3 with 1bytene to form same amount of methane and propylene. 

Key words: 1-butene, pyrolysis, reaction mechanisms, molecular simulation, process simulation