Multipolar/polarizable molecular dynamics simulations of Liquid-Liquid extraction of benzene from hydrocarbons using ionic liquids

摘要

Separation of aromatic compounds from aromatic/aliphatic mixtures using various solvents has been a field of intense studies. One possibility for this separation is liquid-liquid extraction using room temperature ionic liquids (ILs) as solvent. Computational simulations using classical molecular dynamics (MD) calculations provide a viable approach to investigate these processes. Due to the highly charged nature of the solvent, an accurate force field is needed to accurately describe the inter-molecular interactions between the different mixture components. Here, we present the use of the multipolar/polarizable force field AMOEBA to explore the capacity of 1,3-dimethylimidazolium tetrafluorobrorate, [DMIM][BF4], and ethyl-methylimidazolium tetrafluorobrorate, [EMIM][BF4], to extract benzene from a mixture of benzene-dodecane. Our results indicate that [DMIM][BF4] exhibits a better capacity of extracting benzene than [EMIM][BF4]. Detailed structural and selectivity/distribution ratio analysis are provided based on our simulations to gain further insights on the different systems. (C) 2019 Elsevier B.V. All rights reserved.