Virtual Screening of Nanoporous Materials for Noble Gas Separation

Noble gases are vital industrial chemicals widely used in various applications, such as cryogenics and optical devices. Compared with conventional technologies for the enrichment and separation of noble gases from the atmosphere, emerging methods based on advanced nanoporous materials have advantages in terms of energy and separation efficiency due to their tunable pore structure and chemical affinities. In this work, both sorption and transport properties are calculated via efficient theoretical models to screen large experimental libraries of nanoporous materials to enrich argon, krypton, and xenon from various mixtures. The theoretical predictions are validated by Monte Carlo simulation and molecular dynamics simulation. Promising candidates are identified for both adsorption separation and membrane separation of Ar/Kr, Kr/Xe, and Xe/Ar. The structure–property relation identified in this work provides insights for the design of nanoporous materials in noble gas separation.