What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure–property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in the laboratory today. A cost-effective route to aid experimental materials discovery is to construct structure models of nanoporous materials in silico and use molecular simulations to rapidly test them and elucidate data-driven guidelines for rational design. For example, highly tunable nanoporous materials have shown promise as adsorbents for separating an industrially relevant gaseous mixture of xenon and krypton. In this work, we characterize, screen, and analyze the Nanoporous Materials Genome, a database of about 670 000 porous material structures, for candidate adsorbents for xenon/krypton separations. For over half a million structures, the computational resources required for a brute-force screening using grand-canonical Monte Carlo simulations of...