Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
dc.contributor.author | Dağlar, H. | |
dc.contributor.author | Fındıkçı, İlknur Eruçar | |
dc.contributor.author | Keskin, S. | |
dc.date.accessioned | 2022-10-26T10:01:10Z | |
dc.date.available | 2022-10-26T10:01:10Z | |
dc.date.issued | 2021-01-15 | |
dc.identifier.issn | 0376-7388 | en_US |
dc.identifier.uri | http://hdl.handle.net/10679/7935 | |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0376738820311327 | |
dc.description.abstract | Air 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. | en_US |
dc.description.sponsorship | European Union’s Horizon 2020 | |
dc.language.iso | eng | en_US |
dc.publisher | Elsevier | en_US |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/756489-COSMOS | |
dc.relation.ispartof | Journal of Membrane Science | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | * |
dc.rights | openAccess | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening | en_US |
dc.type | Article | en_US |
dc.description.version | Publisher version | en_US |
dc.peerreviewed | yes | en_US |
dc.publicationstatus | Published | en_US |
dc.contributor.department | Özyeğin University | |
dc.contributor.authorID | (ORCID 0000-0002-6059-6067 & YÖK ID 260094) Eruçar, İlknur | |
dc.contributor.ozuauthor | Fındıkçı, İlknur Eruçar | |
dc.identifier.volume | 618 | en_US |
dc.identifier.wos | WOS:000587434700006 | |
dc.identifier.doi | 10.1016/j.memsci.2020.118555 | en_US |
dc.subject.keywords | Air separation | en_US |
dc.subject.keywords | Membrane | en_US |
dc.subject.keywords | Metal organic framework | en_US |
dc.subject.keywords | Molecular simulations | en_US |
dc.subject.keywords | Selectivity | en_US |
dc.identifier.scopus | SCOPUS:2-s2.0-85090367918 | |
dc.relation.publicationcategory | Article - International Refereed Journal - Institutional Academic Staff |
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