(609e) Computational Analysis of Deep Eutectic Solvents for Rare Earth Metal Extraction Via COSMO Simulations

In recent years, there has been a considerable demand for lanthanides, or so-called rate earth elements (REEs) which are critical raw materials for high tech industries. Lanthanides have attracted widespread attention due to their applicability in an increasing number of technologies, such electric vehicles, computer hard drives, catalytic reactions, luminescent activity, and batteries. Because most of the world production of RREs is controlled by China, it is essential to recover REEs from secondary sources to meet increasing demand. Among the proposed recycling processes, solvent extraction is the most promising technology currently available for the extraction of these metals. However, these processes are not able to evaluate the selectivity of lanthanides, due to the very similar chemical properties of the metals, and usually require multiple separations stages to obtain high purity of a specific lanthanide. Deep eutectic solvents (DES) have been widely studied as green alternatives to conventional extraction solvents because of their unique physicochemical properties. DESs are comprised of a hydrogen bond acceptor (HBA) and a hydrogen bond donor (HBD) and exhibit low flammability, negligible vapor pressure, and a decrease in melting point. Moreover, DESs are highly tunable, with thousands of possible combinations between different HBA-HBDs. The purpose of this study is to select the most effective DESs for the extraction of RREs based on computational thermodynamic simulation and density functional theory (DFT) calculations performed by Conductor-like Screening MOdel (COSMO).