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

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

研究成果: Article

2 引用 (Scopus)

抄録

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.

元の言語English
ページ(範囲)72-79
ページ数8
ジャーナルComputational and Theoretical Chemistry
1061
DOI
出版物ステータスPublished - 2015 6 1
外部発表Yes

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Ionic Liquids
Liquid-Liquid Extraction
Liquids
liquids
Chemical potential
Solvent extraction
solvent extraction
Screening
Ions
screening
conductors
Rare earth elements
Salts
affinity
ions
rare earth elements
salts
conduction
Experiments
predictions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Biochemistry
  • Condensed Matter Physics

これを引用

Grabda, M. G., Oleszek, S., Panigrahi, M., Kozak, D., Eckert, F., Shibata, E., & Nakamura, T. (2015). Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF3 Computational and Theoretical Chemistry, 1061, 72-79. https://doi.org/10.1016/j.comptc.2015.03.016

Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF3 . / Grabda, Mariusz Grzegorz; Oleszek, Sylwia; Panigrahi, Mrutyunjay; Kozak, Dmytro; Eckert, Franck; Shibata, Etsuro; Nakamura, Takashi.

:: Computational and Theoretical Chemistry, 巻 1061, 01.06.2015, p. 72-79.

研究成果: Article

Grabda, MG, Oleszek, S, Panigrahi, M, Kozak, D, Eckert, F, Shibata, E & Nakamura, T 2015, 'Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF3 ', Computational and Theoretical Chemistry, 巻. 1061, pp. 72-79. https://doi.org/10.1016/j.comptc.2015.03.016
Grabda, Mariusz Grzegorz ; Oleszek, Sylwia ; Panigrahi, Mrutyunjay ; Kozak, Dmytro ; Eckert, Franck ; Shibata, Etsuro ; Nakamura, Takashi. / Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF3 :: Computational and Theoretical Chemistry. 2015 ; 巻 1061. pp. 72-79.
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