University of Tennessee,
Keywords: high performance computing, computational, artificial intelligence, separations
Summary:Rare Earth Elements (REEs) are critical in national security and societal needs, including green energy, technology, defense, and medical applications. Computational modeling of REEs is essential to optimize availability of critical materials. Advances in High-Performance Computing (HPC) have accelerated discoveries in many areas of science. However, even with significant recent developments in supercomputing resources, the ability to model REEs needed in REE-containing materials and applications requires solutions to an imbalanced hardware-software ecosystem. This demands multidisciplinary synergistic approaches to develop robust and efficient solutions. This presentation will highlight efforts at the intersection of scientific computing and applied computational modeling of REEs. A brief evolution of HPC, availability of artificial intelligence applications, and progress and challenges in modeling REEs as we enter the Exascale era of supercomputing will be presented. Applications relevant to separations of REEs will be address following a multi-step protocol illustrated through complexation of REEs in selective separations.