TY - JOUR
T1 - Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF3
AU - Grabda, Mariusz Grzegorz
AU - Oleszek, Sylwia
AU - Panigrahi, Mrutyunjay
AU - Kozak, Dmytro
AU - Eckert, Franck
AU - Shibata, Etsuro
AU - Nakamura, Takashi
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
UR - http://www.scopus.com/inward/record.url?scp=84926431490&partnerID=8YFLogxK
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U2 - 10.1016/j.comptc.2015.03.016
DO - 10.1016/j.comptc.2015.03.016
M3 - Article
AN - SCOPUS:84926431490
SN - 2210-271X
VL - 1061
SP - 72
EP - 79
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -