C_6^+正碳离子异构化的分子模拟  

MOLECULAR SIMULATION STUDIES ON THE ISOMERIZATION OF C_6^+ CARBENIUM IONS

作　　者：赵留周[1] 周涵[1] 施至诚[1] 

机构地区：[1]石油化工科学研究院,北京100083

出　　处：《石油学报（石油加工）》2002年第4期90-94,共5页Acta Petrolei Sinica(Petroleum Processing Section)

摘　　要：应用计算机分子模拟技术考察了C+ 6正碳离子的异构化反应历程。结果表明 ,在催化裂化 (FCC)条件下 ,正碳离子的骨架异构化是通过三元环的过渡态进行的 ,异构化反应的中间物为伯正碳离子。根据C+ 6正碳离子的生成热数据 ,判断催化反应体系中C+ 6正碳离子的分布 ,得出的结果与实验数据相吻合。The isomerization reaction of C + 6 carbenium ions was studied by using molecular simulation techniques. Simulation results proved that the skeletal isomerization of carbenium ion proceeds through transition state of a carbenium ion of trihedral ring structure. The intermediate of isomerization reaction is a primary carbenium ion. The distribution of C + 6 carbenium ions was determined by their formation heat, which has been proved by reaction results of 1 hexene on zeolites with different pore structure.

关 键 词：分子模拟 C^+6正碳离子 异构化 过渡态 炼油 催化裂化 

分 类 号：TE624.48[石油与天然气工程—油气加工工程]