Predictive model for ionic liquid extraction solvents for rare earth elements

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

doi:10.1063/1.4938971

Predictive model for ionic liquid extraction solvents for rare earth elements

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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

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 DyF₃-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 DyF₃ 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.

Original language	English
Title of host publication	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
Publisher	American Institute of Physics Inc.
Volume	1702
ISBN (Electronic)	9780735413498
DOIs	https://doi.org/10.1063/1.4938971
Publication status	Published - 2015 Dec 31
Externally published	Yes
Event	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece Duration: 2015 Mar 20 → 2015 Mar 23

Other

Other	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
Country/Territory	Greece
City	Athens
Period	15/3/20 → 15/3/23

Keywords

COSMO-RS
DFT
ionic liquids
liquid-liquid extraction
rare earths

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1063/1.4938971

Cite this

Grabda, M. G., Oleszek, S., Panigrahi, M., Kozak, D., Eckert, F., Shibata, E., & Nakamura, T. (2015). Predictive model for ionic liquid extraction solvents for rare earth elements. In International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 (Vol. 1702). [190004] American Institute of Physics Inc.. https://doi.org/10.1063/1.4938971

Predictive model for ionic liquid extraction solvents for rare earth elements. / Grabda, Mariusz Grzegorz; Oleszek, Sylwia; Panigrahi, Mrutyunjay et al.

International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. Vol. 1702 American Institute of Physics Inc., 2015. 190004.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Grabda, MG, Oleszek, S, Panigrahi, M, Kozak, D, Eckert, F, Shibata, E & Nakamura, T 2015, Predictive model for ionic liquid extraction solvents for rare earth elements. in International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. vol. 1702, 190004, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015, Athens, Greece, 15/3/20. https://doi.org/10.1063/1.4938971

@inproceedings{62d8561c0828411d8093b9a2c0899e18,

title = "Predictive model for ionic liquid extraction solvents for rare earth elements",

abstract = "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 DyF3-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 DyF3 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.",

keywords = "COSMO-RS, DFT, ionic liquids, liquid-liquid extraction, rare earths",

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

year = "2015",

month = dec,

day = "31",

doi = "10.1063/1.4938971",

language = "English",

volume = "1702",

booktitle = "International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015",

publisher = "American Institute of Physics Inc.",

note = "International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 ; Conference date: 20-03-2015 Through 23-03-2015",

}

TY - GEN

T1 - Predictive model for ionic liquid extraction solvents for rare earth elements

AU - Grabda, Mariusz Grzegorz

AU - Oleszek, Sylwia

AU - Panigrahi, Mrutyunjay

AU - Kozak, Dmytro

AU - Eckert, Franck

AU - Shibata, Etsuro

AU - Nakamura, Takashi

PY - 2015/12/31

Y1 - 2015/12/31

N2 - 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 DyF3-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 DyF3 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.

AB - 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 DyF3-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 DyF3 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.

KW - COSMO-RS

KW - DFT

KW - ionic liquids

KW - liquid-liquid extraction

KW - rare earths

UR - http://www.scopus.com/inward/record.url?scp=84984535221&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84984535221&partnerID=8YFLogxK

U2 - 10.1063/1.4938971

DO - 10.1063/1.4938971

M3 - Conference contribution

AN - SCOPUS:84984535221

VL - 1702

BT - International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015

PB - American Institute of Physics Inc.

T2 - International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015

Y2 - 20 March 2015 through 23 March 2015

ER -

Predictive model for ionic liquid extraction solvents for rare earth elements

Abstract

Other

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this