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

Erik A. Vazquez-Montelongo; G. Andres Cisneros; Hugo Flores

doi:10.26434/chemrxiv.8239829.v1

Theoretical and Computational Chemistry

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

07 June 2019, Version 1

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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.

Keywords

polarizable force field

ionic liquids

molecular dynamics

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

Erik A. Vázquez-Montelongo, G. Andrés Cisneros, Hugo M. Flores-Ruiz journal article

Journal of Molecular Liquids , Volume 296

Print publication date: Dec, 2019

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Jun 07, 2019 Version 1

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The content is available under CC BY NC ND 4.0

DOI

10.26434/chemrxiv.8239829.v1

Author’s competing interest statement

Authors declare no conflicts of interest

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

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