Dağlar, H.Fındıkçı, İlknur EruçarKeskin, S.2022-10-262022-10-262021-01-150376-7388http://hdl.handle.net/10679/7935https://doi.org/10.1016/j.memsci.2020.118555Air separation is one of the most challenging separations because of the very similar molecular dimensions of gas molecules. We used a high-throughput computational screening approach to identify the upper performance limits of metal organic framework (MOF) membranes and MOF/polymer mixed matrix membranes (MMMs) for O2/N2 separation. Gas permeabilities and selectivities were calculated for 5629 MOF membranes and 78,806 different types of MOF/polymer MMMs, which represent the largest number of MOF-based membranes studied to date for air separation. Our results showed that many MOF membranes exceed the upper bound established for polymer membranes due to their high permeabilities and/or selectivities. The maximum achievable O2 permeability and O2/N2 selectivity of MOF/polymer MMMs were computed as 2710.8 Barrer and 19.8, respectively. Results revealed that MOF/polymer MMMs can outperform MMMs composed of traditional fillers, such as zeolites, in terms of O2 permeability and O2/N2 selectivity. The impacts of purity of air mixture and the structural flexibility of MOFs on the gas separation performances of MMMs were also discussed. These results provide molecular-level insights into adsorption and diffusion behaviors of O2 and N2 in MOF membranes in addition to presenting structure-performance relations of MOFs that can lead to high-performance membranes and fillers for MMMs.engAttribution-NonCommercial-NoDerivatives 4.0 InternationalopenAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/article61800058743470000610.1016/j.memsci.2020.118555Air separationMembraneMetal organic frameworkMolecular simulationsSelectivity2-s2.0-85090367918