(420c) Adsorption and Diffusion in Nanoporous Materials: High-Throughput Screening, Machine Learning, and First Principles Simulations

The performance of a nanoporous material (NPM) as storage and separation medium depends on its framework structure and specific adsorption sites. This talk will highlight application of different computational tools to aid the understanding of the adsorption and diffusion properties of a variety of guest molecules in NPMs, the discovery of NPMs for challenging separations from liquid solutions, and the search for optimal conditions for separation processes.