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

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 immobilized ILs catalysts for the benzene alkylation.