文献类型：期刊文献

英文题名：Understanding Interfacial Behaviors of Isobutane Alkylation with C4 Olefin Catalyzed by Sulfuric Acid or Ionic Liquids

作者：Zheng, Weizhong[1];Wang, Huanying[1];Xie, Wenxiu[1];Zhao, Ling[1];Sun, Weizhen[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2018

卷号：64

期号：3

起止页码：950

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20174204274970);WOS:【SCI-EXPANDED(收录号:WOS:000424894000012)】；

基金：The financial support by the National Natural Science Foundation of China (91434108) and the Shanghai Excellent Technical Leaders Program (14xd1425500) is gratefully acknowledged.

语种：英文

外文关键词：Computer simulations (MC and MD); Ionic liquids; Transport; Isobutane alkylation

摘要：The interfacial properties between the hydrocarbon phase including isobutane and 2-butene and the catalyst phase including H2SO4 or ionic liquids (ILs) with various alkyl chain length on their imidazolium cations have been investigated using molecular dynamics (MD) simulations. Compared to H2SO4, ILs can obviously improve the interfacial width, solubility and diffusion of reactants at the interface. The ILs with longer chains on cations exhibit a significant density enrichment of alkyl chains at the interface and tend to orient themselves with alkyl chains perpendicular to the interface and protruding into the reactant phase, which is in good agreement with the van der Waals energy between the reactants and cations of the ILs. The ILs with longer chains can improve the interfacial width and facilitate the dissolution of isobutane in catalyst phase, and thus exhibit a better catalytic performance, which agrees well with alkylation experiments in this work. (C) 2017 American Institute of Chemical Engineers