(242g) Towards Inverse Design of Nanoporous Materials for Isotope Separation

The demand for isotopes has been increasing in recent years for applications especially to the fields of medicine, basic scientific research and energy production. Separation of isotopologues is technically challenging owing to their similarity in chemical properties. Traditional technology for isotope separation (e.g. cyclotron, chromatography, cryogenic distillation and etc.) has low capacity and often requires high energy consumption, leading to high operational costs. Nanoporous materials have shown a great potential in separation science, in particular for separating species with similar properties (e.g. N₂/CO₂). In this work, we explore applications of nanoporous materials either as adsorption media or membranes for separating a number of isotopologues. By combination of physics-based modeling and machine learning, we are able to identify best structural features (void fraction, largest included sphere diameter and sphere diameter along free sphere path) in achieving both high separation selectivity and capacity.