Understanding the interfacial properties of benzene alkylation with 1-dodecene catalyzed by immobilized chloroaluminate ionic liquids using molecular dynamics simulation  

作　　者：Weizhong Zheng Jialei Sha 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

出　　处：《Green Chemical Engineering》2023年第3期338-345,共8页绿色化学工程（英文）

基　　金：The financial support by State Key Laboratory of Heavy Oil Processing

摘　　要：Benzene alkylation catalyzed by immobilized ionic liquids(ILs)on solid carriers is considered as a heterogeneous reaction,in which the interfacial properties play an important role.Hence,the interfacial characteristics between benzene/1-dodecene mixture and immobilized chloroaluminate ILs with different alkyl chain length on the silica substrate were investigated by molecular dynamics simulation.The grafted ILs can obviously promote the enrichment of benzene near the interface,leading to a higher ratio of benzene to dodecene,and the interfacial width increases slightly with increased alkyl chain of grafted cations.At the same time,the grafted cations can also enhance the benzene diffusion and suppress the dodecene diffusion at the interface,which probably helps to inhibit the inactivation of catalysts.This work provides deeply insights into the rational design of novel immo-bilized ILs catalysts for the benzene alkylation.

关 键 词：Benzene alkylation Interfacial property Molecular dynamics simulation Immobilized ionic liquids 

分 类 号：O643.36[理学—物理化学]