COSMO-RS screening for efficient ionic liquid extraction solvents for NdCl3 and DyCl3

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

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The purpose of our study was to select the most effective ionic liquid (IL) extraction solvents for NdCl3 and DyCl3 using a theoretical conductor-like screening model for real solvents (COSMO-RS) based on quantum chemistry and the statistical thermodynamics of predefined NdCl3-IL and DyCl3-IL systems. The thermodynamics of the extraction process were predicted with the COSMO-RS method.NdCl3 and DyCl3 were considered in 4400 different ILs. As predicted, the chemical potential values of both NdCl3 and DyCl3 decreased significantly in systems with ILs based on the cation of dodecyl-dimethyl-3-sulfopropylammonium and the anions of bis(2,4,4-trimethylpentyl) phosphinate, decanoate, and benzoate.Considering the calculated physicochemical properties of the ILs containing these specific ions, the most effective IL extraction solvents for liquid-liquid extraction of the salts were selected. Experiments confirmed the high extraction efficiency of the ionic liquids chosen based on the COSMO-RS predictions.The COSMO-RS approach can be applied before extensive experimental tests to quickly screen the affinity of any rare earth element (REE) for a large number of IL systems, if only the physical dissolution of the REEs is considered.

Original languageEnglish
Pages (from-to)134-143
Number of pages10
JournalFluid Phase Equilibria
Volume383
DOIs
Publication statusPublished - 2014 Dec 5
Externally publishedYes

Fingerprint

Ionic Liquids
solvent extraction
Solvent extraction
Ionic liquids
Screening
screening
conductors
liquids
Decanoates
Quantum chemistry
Statistical mechanics
Chemical potential
Benzoates
Liquids
Rare earth elements
thermodynamics
Anions
Cations
Dissolution
quantum chemistry

Keywords

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

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Grabda, M. G., Panigrahi, M., Oleszek, S., Kozak, D., Eckert, F., Shibata, E., & Nakamura, T. (2014). COSMO-RS screening for efficient ionic liquid extraction solvents for NdCl3 and DyCl3 Fluid Phase Equilibria, 383, 134-143. https://doi.org/10.1016/j.fluid.2014.10.018

COSMO-RS screening for efficient ionic liquid extraction solvents for NdCl3 and DyCl3 . / Grabda, Mariusz Grzegorz; Panigrahi, Mrutyunjay; Oleszek, Sylwia; Kozak, Dmytro; Eckert, Franck; Shibata, Etsuro; Nakamura, Takashi.

In: Fluid Phase Equilibria, Vol. 383, 05.12.2014, p. 134-143.

Research output: Contribution to journalArticle

Grabda, MG, Panigrahi, M, Oleszek, S, Kozak, D, Eckert, F, Shibata, E & Nakamura, T 2014, 'COSMO-RS screening for efficient ionic liquid extraction solvents for NdCl3 and DyCl3 ', Fluid Phase Equilibria, vol. 383, pp. 134-143. https://doi.org/10.1016/j.fluid.2014.10.018
Grabda, Mariusz Grzegorz ; Panigrahi, Mrutyunjay ; Oleszek, Sylwia ; Kozak, Dmytro ; Eckert, Franck ; Shibata, Etsuro ; Nakamura, Takashi. / COSMO-RS screening for efficient ionic liquid extraction solvents for NdCl3 and DyCl3 In: Fluid Phase Equilibria. 2014 ; Vol. 383. pp. 134-143.
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