Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation  

作　　者：Jialei Sha Chenyi Liu Zhihong Ma Weizhong Zheng Weizhen Sun Ling Zhao 

机构地区：[1]State Key Laboratory of Chemical Engineering,School of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China [2]School of Chemistry&Chemical Engineering,Xinjiang University,Urumqi 830046,China

出　　处：《Chinese Journal of Chemical Engineering》2023年第2期44-52,共9页中国化学工程学报（英文版）

基　　金：The financial support by State Key Laboratory of Heavy Oil Processing, China University of Petroleum。

摘　　要：To better understand the benzene alkylation with chloroaluminate ionic liquids(ILs) as catalyst, the interfacial properties between the benzene/butene binary reactants and chloroaluminate ILs with varying cation alkyl chain length and different anions were investigated using molecular dynamics(MD) simulations. The results indicate that ILs can obviously improve the interfacial width, solubility and diffusion of reactants compared to H_(2)SO_(4). The longer alkyl chains of cations present a density enrichment at the interface and protrude into the binary reactants phase. Furthermore, the ILs consisting of 1-octyl-3-methylimidazolium cations([Omim]^(+)) and the stronger acidity heptachlorodialuminate anions([Al_(2)Cl_(7)]^(-)) are more beneficial to promote the interfacial width and facilitate the dissolution and diffusion of benzene in both the IL bulk and the interfacial region in comparison to the ones with shorter alkyl chains cations and weaker acidity anions. The information gives us a better guideline for the design of ILs for benzene alkylation.

关 键 词：Benzene alkylation Interfacial behaviors Ionic liquids Molecular dynamics simulation 

分 类 号：TQ203.2[化学工程—有机化工]