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Title: Predictive model for ionic liquid extraction solvents for rare earth elements

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 DyF{sub 3}-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 DyF{sub 3} 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.
Authors:
;  [1] ;  [2] ; ; ; ;  [1] ;  [3]
  1. Institute of Multidisciplinary Research for Advanced Materials (IMRAM), Tohoku University, 2,1-Katahira, 2-Chome, 980-8577 Sendai (Japan)
  2. (Poland)
  3. COSMOlogic GmbH & Co KG, Imbacher Weg 46, 50379 Leverkusen (Germany)
Publication Date:
OSTI Identifier:
22499193
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; AFFINITY; CHEMISTRY; DYSPROSIUM; DYSPROSIUM FLUORIDES; FORECASTING; IONS; LIQUIDS; MOLTEN SALTS; POTENTIALS; SCREENING; SOLVENT EXTRACTION; THERMODYNAMICS; VISCOSITY