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.
出处
《曲阜师范大学学报（自然科学版）》
CAS
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)
