Publication:
Computational screening of ZIFs for CO2 separations

dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.kuauthorYılmaz, Gamze
dc.contributor.kuauthorÖzcan, Aydın
dc.contributor.kuauthorKeskin, Seda
dc.contributor.kuprofileMaster Student
dc.contributor.kuprofilePhD Student
dc.contributor.kuprofileFaculty Member
dc.contributor.yokidN/A
dc.contributor.yokidN/A
dc.contributor.yokid40548
dc.date.accessioned2024-11-09T23:12:52Z
dc.date.issued2015
dc.description.abstractUsing molecular simulations, we studied a diverse collection of zeolite-imidazolate frameworks (ZIFs) to evaluate their performances in adsorption- and membrane-based gas separations. Molecular simulations were performed for both single-component gases (CH4, CO2, H-2 and N-2) and binary gas mixtures (CO2/CH4, CO2/N-2, CO2/H-2 and CH4/H-2) to predict the intrinsic and mixture selectivities of ZIFs. These two selectivities were compared to discuss the importance of multi-component mixture effects on making predictions about the separation performance of a material. Gas separation performances of ZIFs were compared with other nanoporous materials and our results showed that several ZIFs can outperform well-known zeolites and metal-organic frameworks in CO2 separations. Several other properties of ZIFs such as gas permeability, working capacity and sorbent selection parameter were computed to identify the most promising materials in adsorption- and membrane-based separation of CO2/CH4, CO2/N-2, CO2/H-2 and CH4/H-2.
dc.description.indexedbyWoS
dc.description.indexedbyScopus
dc.description.issue9
dc.description.openaccessNO
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [MAG-111M314] Financial support provided by The Scientific and Technological Research Council of Turkey (TUBITAK) Grant MAG-111M314 is gratefully acknowledged. S.K. acknowledges TUBA-GEBIP Programme.
dc.description.volume41
dc.identifier.doi10.1080/08927022.2014.923568
dc.identifier.eissn1029-0435
dc.identifier.issn0892-7022
dc.identifier.scopus2-s2.0-84927175343
dc.identifier.urihttp://dx.doi.org/10.1080/08927022.2014.923568
dc.identifier.urihttps://hdl.handle.net/20.500.14288/9871
dc.identifier.wos352615800003
dc.keywordsMetal-organic framework
dc.keywordsZeolite
dc.keywordsMembrane
dc.keywordsAdsorption
dc.keywordsDiffusion zeolitic-imidazolate frameworks
dc.keywordsMolecular-dynamics simulations
dc.keywordsMetal-organic frameworks
dc.keywordsCarbon-dioxide capture
dc.keywordsCovalent functionalization
dc.keywordsPermeation properties
dc.keywordsGas-adsorption
dc.keywordsN-alkanes
dc.keywordsPore-size
dc.keywordsDiffusion
dc.languageEnglish
dc.publisherTaylor & Francis Ltd
dc.sourceMolecular Simulation
dc.subjectChemistry
dc.subjectChemistry, physical and theoretical
dc.subjectPhysics
dc.subjectAtoms
dc.subjectMolecular dynamics
dc.titleComputational screening of ZIFs for CO2 separations
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.authoridN/A
local.contributor.authoridN/A
local.contributor.authorid0000-0001-5968-0336
local.contributor.kuauthorYılmaz, Gamze
local.contributor.kuauthorÖzcan, Aydın
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
relation.isOrgUnitOfPublicationc747a256-6e0c-4969-b1bf-3b9f2f674289
relation.isOrgUnitOfPublication.latestForDiscoveryc747a256-6e0c-4969-b1bf-3b9f2f674289

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