TY - GEN
T1 - Predictive model for ionic liquid extraction solvents for rare earth elements
AU - Grabda, Mariusz
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
T3 - AIP Conference Proceedings
BT - International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
A2 - Kalogiratou, Zacharoula
A2 - Simos, Theodore E.
A2 - Monovasilis, Theodore
A2 - Simos, Theodore E.
A2 - Simos, Theodore E.
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 -