Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids
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Abstract
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.
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- last seen: 2026-05-19T01:45:01.086888+00:00