Theoretical selection of most effective ionic liquids for liquid–liquid extraction of NdF3

Abstract The purpose of this study was to select the most effective ionic liquid (IL) extraction solvents for NdF 3 using a theoretical conductor-like screening model for real solvents (COSMO-RS) for predefined NdF 3 -IL systems. Chemical potentials of NdF 3 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.