Publication: Exploring the performance limits of MOF/polymer MMMs for O-2/N-2 separation using computational screening
dc.contributor.coauthor | Eruçar, İlknur | |
dc.contributor.department | Department of Chemical and Biological Engineering | |
dc.contributor.department | Graduate School of Sciences and Engineering | |
dc.contributor.kuauthor | Harman, Hilal Dağlar | |
dc.contributor.kuauthor | Keskin, Seda | |
dc.contributor.schoolcollegeinstitute | College of Engineering | |
dc.contributor.schoolcollegeinstitute | GRADUATE SCHOOL OF SCIENCES AND ENGINEERING | |
dc.date.accessioned | 2024-11-09T13:21:54Z | |
dc.date.issued | 2021 | |
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 O-2/N-2 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 O-2 permeability and O-2/N-2 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 O-2 permeability and O-2/N-2 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 O-2 and N-2 in MOF membranes in addition to presenting structure-performance relations of MOFs that can lead to high-performance membranes and fillers for MMMs. | |
dc.description.fulltext | YES | |
dc.description.indexedby | WOS | |
dc.description.indexedby | Scopus | |
dc.description.openaccess | YES | |
dc.description.publisherscope | International | |
dc.description.sponsoredbyTubitakEu | EU | |
dc.description.sponsorship | European Union (EU) | |
dc.description.sponsorship | Horizon 2020 | |
dc.description.sponsorship | European Research Council (ERC) | |
dc.description.sponsorship | Research and Innovation Programme | |
dc.description.sponsorship | ERC-2017-Starting Grant | |
dc.description.sponsorship | COSMOS | |
dc.description.version | Publisher version | |
dc.description.volume | 618 | |
dc.identifier.doi | 10.1016/j.memsci.2020.118555 | |
dc.identifier.eissn | 1873-3123 | |
dc.identifier.embargo | NO | |
dc.identifier.filenameinventoryno | IR02574 | |
dc.identifier.issn | 0376-7388 | |
dc.identifier.quartile | N/A | |
dc.identifier.uri | https://hdl.handle.net/20.500.14288/3296 | |
dc.identifier.wos | 587434700006 | |
dc.keywords | Metal organic framework | |
dc.keywords | Air separation | |
dc.keywords | Membrane | |
dc.keywords | Molecular simulations | |
dc.keywords | Selectivity | |
dc.language.iso | eng | |
dc.publisher | Elsevier | |
dc.relation.grantno | 756489 | |
dc.relation.ispartof | Journal of Membrane Science | |
dc.relation.uri | http://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/9217 | |
dc.subject | Engineering | |
dc.subject | Polymer science | |
dc.title | Exploring the performance limits of MOF/polymer MMMs for O-2/N-2 separation using computational screening | |
dc.type | Journal Article | |
dspace.entity.type | Publication | |
local.contributor.kuauthor | Harman, Hilal Dağlar | |
local.contributor.kuauthor | Keskin, Seda | |
local.publication.orgunit1 | GRADUATE SCHOOL OF SCIENCES AND ENGINEERING | |
local.publication.orgunit1 | College of Engineering | |
local.publication.orgunit2 | Department of Chemical and Biological Engineering | |
local.publication.orgunit2 | Graduate School of Sciences and Engineering | |
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relation.isOrgUnitOfPublication | 3fc31c89-e803-4eb1-af6b-6258bc42c3d8 | |
relation.isOrgUnitOfPublication.latestForDiscovery | c747a256-6e0c-4969-b1bf-3b9f2f674289 | |
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