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

研究成果: Conference contribution

抄録

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.

本文言語English
ホスト出版物のタイトルInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
編集者Zacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
出版社American Institute of Physics Inc.
ISBN(電子版)9780735413498
DOI
出版ステータスPublished - 2015 12 31
イベントInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece
継続期間: 2015 3 202015 3 23

出版物シリーズ

名前AIP Conference Proceedings
1702
ISSN(印刷版)0094-243X
ISSN(電子版)1551-7616

Other

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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