Abstract
Metal鈥搊rganic frameworks (MOFs) are an important class of porous crystalline materials for applications ranging from gas adsorption and separation to catalysis. There are thousands of potential MOFs available for separation applications. We developed a computational approach to screen MOFs for the separation of oxygen鈥揾elium mixtures at low temperatures (100鈥�200 K), conditions that were motivated by issues associated with propulsion in space-based settings. We used detailed molecular simulations for a small number of MOFs to develop screening methods that were then used to estimate the optimum temperatures for separations using pressure swing adsorption for 2932 MOFs from the CoRE MOF database and the swing capacity and oxygen鈥揾elium selectivity at these temperatures. We used the stability of the best-performing structures in the presence of moisture as a means to provide a short list of high-performance materials. In addition to identifying specific materials for oxygen鈥揾elium separations, this approach could prove useful for selecting adsorbents for other gas separations.
