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

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) simula-tions. The results indicate that ILs can obviously improve the interfacial width, solubility and diffusion of reactants compared to H2SO4. 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 ([Al2Cl7]-) 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.(c) 2021 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.

Automated summary

Molecular dynamics simulations were used to investigate the interfacial properties between benzene/butene binary reactants and chloroaluminate ionic liquids (ILs) with varying alkyl chain length and anions. The ILs significantly improved the interfacial width, solubility, and diffusion of reactants compared to H2SO4. Longer alkyl chains of cations enhanced density at the interface and facilitated dissolution and diffusion of benzene. ILs with 1-octyl-3-methylimidazolium cations and heptachlorodialuminate anions were most effective in promoting interfacial width and reactant dissolution and diffusion.