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.
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