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

doi:10.1016/j.comptc.2015.03.016

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

Institute of Multidisciplinary Research for Advanced Materials (IMRAM)

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	72-79
Number of pages	8
Journal	Computational and Theoretical Chemistry
Volume	1061
DOIs	https://doi.org/10.1016/j.comptc.2015.03.016
Publication status	Published - 2015 Jun 1

Keywords

COSMO-RS
Ionic liquids
Liquid-liquid extraction
Rare earth elements

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1016/j.comptc.2015.03.016

Cite this

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title = "Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF3",

abstract = "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.",

keywords = "COSMO-RS, Ionic liquids, Liquid-liquid extraction, Rare earth elements",

author = "Mariusz Grabda and Sylwia Oleszek and Mrutyunjay Panigrahi and Dmytro Kozak and Franck Eckert and Etsuro Shibata and Takashi Nakamura",

note = "Funding Information: This study is supported by the High Efficiency Rare Elements Extraction Technology Area in the Tohoku Innovation Materials Technology Initiatives for Reconstruction from the Ministry of Education, Culture, Sports, Science and Technology in Japan. Publisher Copyright: {\textcopyright} 2015 Elsevier B.V.",

year = "2015",

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doi = "10.1016/j.comptc.2015.03.016",

language = "English",

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AU - Grabda, Mariusz

AU - Oleszek, Sylwia

AU - Panigrahi, Mrutyunjay

AU - Kozak, Dmytro

AU - Eckert, Franck

AU - Shibata, Etsuro

AU - Nakamura, Takashi

N1 - Funding Information: This study is supported by the High Efficiency Rare Elements Extraction Technology Area in the Tohoku Innovation Materials Technology Initiatives for Reconstruction from the Ministry of Education, Culture, Sports, Science and Technology in Japan. Publisher Copyright: © 2015 Elsevier B.V.

PY - 2015/6/1

Y1 - 2015/6/1

N2 - 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.

AB - 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.

KW - COSMO-RS

KW - Ionic liquids

KW - Liquid-liquid extraction

KW - Rare earth elements

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