As opposed to energy-intensive cryogenic distillation, nanoporous materials, such as COFs, could be used to more efficiently separate Xe from Kr, at room temperature, via selective adsorption. Much research is focused on (i) experimentally synthesizing or (ii) computationally designing, using molecular simulations of adsorption, nanoporous materials for Xe/Kr separationsi.e., materials with high Xe/Kr selectivity, Xe capacity, stability, and fast adsorption kinetics.