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

preprint
submitted on 06.06.2019 and posted on 07.06.2019 by Erik A. Vazquez-Montelongo, G. Andres Cisneros, Hugo Flores

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.


History

Email Address of Submitting Author

andres@unt.edu

Institution

University of North Texas

Country

USA

ORCID For Submitting Author

0000-0001-6629-3430

Declaration of Conflict of Interest

Authors declare no conflicts of interest

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