Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF3

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

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


The purpose of this study was to select the most effective ionic liquid (IL) extraction solvents for NdF3 using a theoretical conductor-like screening model for real solvents (COSMO-RS) for predefined NdF3-IL systems. Chemical potentials of NdF3 were predicted in 900 hydrophobic ILs. On the basis of these predictions, a number of IL ions showing a significant decrease in their chemical potentials were selected. Considering the calculated physicochemical properties of ILs containing these specific ions, the most effective IL extraction solvents for liquid-liquid extraction of the salts were proposed. This study shows that the COSMO-RS approach can be applied before conducting extensive experiments to quickly screen the affinity of any rare earth element for many IL systems.

Original languageEnglish
Pages (from-to)72-79
Number of pages8
JournalComputational and Theoretical Chemistry
Publication statusPublished - 2015 Jun 1


  • Ionic liquids
  • Liquid-liquid extraction
  • Rare earth elements

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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