Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids

07 June 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We used 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 better selectivity and provide structural insights on possible reasons for the observed preference.


polarizable force field
ionic liquids
molecular dynamics


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