离子液体萃取脱除燃料油中二苯并噻吩的研究  

Study on Removal of Dibenzothiophene from Fuel Using Ionic Liquids

作　　者：于游[1] 袁相爱[1] 聂毅[1] 高静[1] 

机构地区：[1]曲阜师范大学化学与化工学院,山东省曲阜市273165

出　　处：《曲阜师范大学学报（自然科学版）》2011年第2期69-73,共5页Journal of Qufu Normal University(Natural Science)

基　　金：国家自然科学基金(21076113);山东省自然科学基金(ZR2009BM035)

摘　　要：实验研究了4种离子液体对模拟燃料油中二苯并噻吩的萃取脱除率,在油剂质量比1∶1的条件下,1-丁基-3-甲基咪唑氯乙酸盐离子液体[BMIM]ClCH2COO脱硫率最高,达52.72%.同时采用量子化学的密度泛函方法(DFT),在B3LYP/6-31G(d,p)水平上理论研究了4种离子液体的稳定结构及其与噻吩、二苯并噻吩的相互作用能.结果表明离子液体的萃取脱硫性能与离子液体阴、阳离子的结构类型有关.Removal of dibenzothiophene from model fuel using four ionic liquids is studied experimentally.Sulfur removal of 1-butyl-3-methyl-imidazolium chloroacetate is highest among the four ionic liquids,which is 52.72% on condition of oil to ionic liquid mass ratio being 1∶1.Density functional theory（DFT） is used to optimize the stable structure of ion-pairs,and the interaction energy between ionic liquid and thiophene,dibenzothiophene is determined at the level of B3LYP/6-31G（d,p） basis set.Thees results indicate that the desulfurization performance of ionic liquids is related to their structure of cation and anion.

关 键 词：离子液体 二苯并噻吩 萃取 密度泛函理论 

分 类 号：TQ028[化学工程]