摘要
结合Material Studio软件和Aspen Plus软件计算结果,通过自由基与不饱和烃的加成反应生成大自由基,大自由基再经过环化、脱氢生成五元环,再经由生成苯或甲苯的路径生成相应产物。其中生成苯的路径为环戊二烯基和CH 3·加成、链传递、脱氢、成桥环、桥键断裂,最终脱氢生成苯;生成甲苯的路径为乙炔和环戊二烯基加成、分子内加成、分子内氢转移、桥键断裂,最终链终止反应生成甲苯。将得到的模拟数据分布与文献中的数据进行对比可知,两者吻合良好。
Combining the results of Materials Studio with Aspen Plus softwares,the large free radicals are generated by the addition reaction of free radicals and unsaturated hydrocarbons.The large free radicals are then cyclized and dehydrogenated to form five-membered rings.The corresponding path generates the corresponding product.The path for generating benzene is cyclopentadienyl and CH 3·addition,chain transfer,dehydrogenation,bridged ring formation,bridge bond breakage,and finally dehydrogenation to benzene.The path for generating toluene is the addition of acetylene and cyclopentadienyl,intramolecular addition,intramolecular hydrogen transfer,bridge bond breakage,and the final chain termination reaction generates toluene.By comparing the simulation data distribution with the data in the literature,we can see that it is in good agreement with the experimental data.
作者
马辽
张红梅
李臻
李金莲
赵晶莹
赵亮
MA Liao;ZHANG Hongmei;LI Zhen;LI Jinlian;ZHAO Jingying;ZHAO Liang(Provincial Key Laboratory of Oil&Gas Chemical Technology,College of Chemistry&Chemical Engineering,Northeast Petroleum University,Daqing 163318,China;Northeast Refining&Petrochemical Engineering Co.Ltd.,Shenyang Company,CNPC,Shenyang 110167,China;Daqing Chemical Research Center,China National Petroleum Corporation,Daqing 163714,China;State Key Laboratory of Heavy Oil Processing,China University of Petroleum,Beijing 102249,China)
出处
《化工科技》
CAS
2020年第3期59-67,共9页
Science & Technology in Chemical Industry
基金
东北石油大学青年科学基金项目(2019QNL-35)。
关键词
丙烯
热裂解
副反应
苯
甲苯
模拟
反应机理
Propylene
Pyrolysis
Side reaction
Benzene
Toluene
Simulation
Reaction mechanism
