Abstract
Separation of aromatic compounds from aromatic/aliphatic mixtures using various solvents has been a field of intense studies. One possibility for this separation is liquid–liquid extraction using room temperature ionic liquids (ILs) as solvent. Computational simulations using classical molecular dynamics (MD) calculations provide a viable approach to investigate these processes. Due to the highly charged nature of the solvent, an accurate force field is needed to accurately describe the inter–molecular interactions between the different mixture components. Here, we present the use of the multipolar/polarizable force field 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 a better capacity of extracting benzene than [EMIM][BF4]. Detailed structural and selectivity/distribution ratio analysis are provided based on our simulations to gain further insights on the different systems.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
