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

Search within Theoretical and Computational Chemistry

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

07 June 2019, Version 1

Working Paper

Show author details

This content is a preprint and has not undergone peer review at the time of posting.

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

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here .

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Now Published

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

Version History

Jun 07, 2019 Version 1

Metrics

2,712

649

Views

Downloads

Citations

License

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

Authors

Abstract

Keywords

Comments

Now Published

Version History

Metrics

License

DOI

Author’s competing interest statement

Share