Tailoring the Selective Transport Pathway of Rare Earth Elements in Solid Ionic Channels Guided by In Situ Characterization and Predictive Modeling

Schatz and a postdoc will work on theory and computational work related to the project, and collaborating with the other researchers on the project who are doing experiments. The theory work involves developing models of the MoS2 membranes, including acetate and other functionalization, and including water and rare earth element (REE) ions whose transport needs to be characterized. Computations include electronic structure studies of these models that will determine binding energies and optimized geometries. In addition, the electronic structure results will be used as the basis for developing empirical potentials that can be used for molecular dynamics calculations to determine transport behavior of the ions. In addition, machine learning methods will be developed with the goal of using measured transport results along with the computational models to design new membrane structures for REE separation.