Predictive model for ionic liquid extraction solvents for rare earth elements

Mariusz Grabda, Sylwia Oleszek, Mrutyunjay Panigrahi, Dmytro Kozak, Franck Eckert, Etsuro Shibata, Takashi Nakamura

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The purpose of our study was to select the most effective ionic liquid extraction solvents for dysprosium (III) fluoride using a theoretical approach. Conductor-like Screening Model for Real Solvents (COSMO-RS), based on quantum chemistry and the statistical thermodynamics of predefined DyF3-ionic liquid systems, was applied to reach the target. Chemical potentials of the salt were predicted in 4,400 different ionic liquids. On the base of these predictions set of ionic liquids' ions, manifesting significant decrease of the chemical potentials, were selected. Considering the calculated physicochemical properties (hydrophobicity, viscosity) of the ionic liquids containing these specific ions, the most effective extraction solvents for liquid-liquid extraction of DyF3 were proposed. The obtained results indicate that the COSMO-RS approach can be applied to quickly screen the affinity of any rare earth element for a large number of ionic liquid systems, before extensive experimental tests.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
EditorsZacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735413498
DOIs
Publication statusPublished - 2015 Dec 31
EventInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece
Duration: 2015 Mar 202015 Mar 23

Publication series

NameAIP Conference Proceedings
Volume1702
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
CountryGreece
CityAthens
Period15/3/2015/3/23

Keywords

  • COSMO-RS
  • DFT
  • ionic liquids
  • liquid-liquid extraction
  • rare earths

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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