Predictive model for ionic liquid extraction solvents for rare earth elements

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

多元物質科学研究所

研究成果: Conference contribution

抄録

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.

本文言語	English
ホスト出版物のタイトル	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
編集者	Zacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
出版社	American Institute of Physics Inc.
ISBN（電子版）	9780735413498
DOI	https://doi.org/10.1063/1.4938971
出版ステータス	Published - 2015 12 31
イベント	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece 継続期間: 2015 3 20 → 2015 3 23

出版物シリーズ

名前	AIP Conference Proceedings
巻	1702
ISSN（印刷版）	0094-243X
ISSN（電子版）	1551-7616

Other

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

ASJC Scopus subject areas

Physics and Astronomy(all)

文献へのアクセス

10.1063/1.4938971

フィンガープリント「Predictive model for ionic liquid extraction solvents for rare earth elements」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル

Grabda, M., 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 Z. Kalogiratou, T. E. Simos, T. Monovasilis, T. E. Simos, & T. E. Simos (Eds.), International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 [190004] (AIP Conference Proceedings; Vol. 1702). 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; Oleszek, Sylwia; Panigrahi, Mrutyunjay; Kozak, Dmytro; Eckert, Franck; Shibata, Etsuro; Nakamura, Takashi.

International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. ed. / Zacharoula Kalogiratou; Theodore E. Simos; Theodore Monovasilis; Theodore E. Simos; Theodore E. Simos. American Institute of Physics Inc., 2015. 190004 (AIP Conference Proceedings; Vol. 1702).

研究成果: Conference contribution

Grabda, M, 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 Z Kalogiratou, TE Simos, T Monovasilis, TE Simos & TE Simos (eds), International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015., 190004, AIP Conference Proceedings, vol. 1702, 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

Grabda M, Oleszek S, Panigrahi M, Kozak D, Eckert F, Shibata E et al. Predictive model for ionic liquid extraction solvents for rare earth elements. In Kalogiratou Z, Simos TE, Monovasilis T, Simos TE, Simos TE, editors, International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. American Institute of Physics Inc. 2015. 190004. (AIP Conference Proceedings). https://doi.org/10.1063/1.4938971

Grabda, Mariusz ; Oleszek, Sylwia ; Panigrahi, Mrutyunjay ; Kozak, Dmytro ; Eckert, Franck ; Shibata, Etsuro ; Nakamura, Takashi. / Predictive model for ionic liquid extraction solvents for rare earth elements. International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. editor / Zacharoula Kalogiratou ; Theodore E. Simos ; Theodore Monovasilis ; Theodore E. Simos ; Theodore E. Simos. American Institute of Physics Inc., 2015. (AIP Conference Proceedings).

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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.

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