Publication:
Exploring the performance limits of MOF/polymer MMMs for O-2/N-2 separation using computational screening

dc.contributor.coauthorEruçar, İlknur
dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.departmentGraduate School of Sciences and Engineering
dc.contributor.kuauthorHarman, Hilal Dağlar
dc.contributor.kuauthorKeskin, Seda
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteGRADUATE SCHOOL OF SCIENCES AND ENGINEERING
dc.date.accessioned2024-11-09T13:21:54Z
dc.date.issued2021
dc.description.abstractAir 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.fulltextYES
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuEU
dc.description.sponsorshipEuropean Union (EU)
dc.description.sponsorshipHorizon 2020
dc.description.sponsorshipEuropean Research Council (ERC)
dc.description.sponsorshipResearch and Innovation Programme
dc.description.sponsorshipERC-2017-Starting Grant
dc.description.sponsorshipCOSMOS
dc.description.versionPublisher version
dc.description.volume618
dc.identifier.doi10.1016/j.memsci.2020.118555
dc.identifier.eissn1873-3123
dc.identifier.embargoNO
dc.identifier.filenameinventorynoIR02574
dc.identifier.issn0376-7388
dc.identifier.quartileN/A
dc.identifier.urihttps://hdl.handle.net/20.500.14288/3296
dc.identifier.wos587434700006
dc.keywordsMetal organic framework
dc.keywordsAir separation
dc.keywordsMembrane
dc.keywordsMolecular simulations
dc.keywordsSelectivity
dc.language.isoeng
dc.publisherElsevier
dc.relation.grantno756489
dc.relation.ispartofJournal of Membrane Science
dc.relation.urihttp://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/9217
dc.subjectEngineering
dc.subjectPolymer science
dc.titleExploring the performance limits of MOF/polymer MMMs for O-2/N-2 separation using computational screening
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorHarman, Hilal Dağlar
local.contributor.kuauthorKeskin, Seda
local.publication.orgunit1GRADUATE SCHOOL OF SCIENCES AND ENGINEERING
local.publication.orgunit1College of Engineering
local.publication.orgunit2Department of Chemical and Biological Engineering
local.publication.orgunit2Graduate School of Sciences and Engineering
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