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dc.contributor.authorGülçay, Ezgi
dc.contributor.authorFındıkçı, İlknur Eruçar
dc.date.accessioned2020-09-02T12:08:03Z
dc.date.available2020-09-02T12:08:03Z
dc.date.issued2019-01
dc.identifier.issn1093-3263en_US
dc.identifier.urihttp://hdl.handle.net/10679/6879
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S1093326318305382
dc.description.abstractCovalent organic frameworks (COFs), metal organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) have been widely studied gas separation applications due to their large surface areas, high pore volumes, tunable pore sizes and chemical stabilities. In this study, separation performances of 153 COFs, 14 IRMOFs and 8 ZIFs were assessed for efficient removal of carbon tetrachloride (CCl4) from CCl4/Ar, CCl4/N-2, CCl4/O-2 mixtures at 298 K and infinite dilution. The top performing three materials in each group, namely, borazine-linked polymer (BLP-2H-AA), IRMOF-11 and ZIF-6 were identified. Single-component, binary mixture and quaternary mixture adsorption isotherms of argon (Ar), CCl4, nitrogen (N-2) and oxygen (O-2) in these materials were computed at 298 K and various total pressures from 10(-3) to 1.5 x 10(4) kPa. Mixture adsorption selectivities and separation potentials were then calculated and the effect of relative humidity on the performance of adsorption-based CCl4 separation was examined. Single-component and quaternary mixture diffusion coefficients of Ar, CCl4, N-2 and O-2 were finally computed. Our results showed that ZIF-6 exhibits the highest adsorption selectivity and the highest separation potential for CCl4/Ar, CCl4/N-2 and CCl4/O-2 mixtures, followed by IRMOF-11 and BLP-2H-AA. Results of this computational study will be highly useful to identify the promising materials for removal of CCl4 from air.en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Graphics and Modelling
dc.rightsrestrictedAccess
dc.titleMolecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from airen_US
dc.typeArticleen_US
dc.peerreviewedyesen_US
dc.publicationstatusPublisheden_US
dc.contributor.departmentÖzyeğin University
dc.contributor.authorID(ORCID 0000-0002-6059-6067 & YÖK ID 260094) Eruçar, İlknur
dc.contributor.ozuauthorFındıkçı, İlknur Eruçar
dc.identifier.volume86en_US
dc.identifier.startpage84en_US
dc.identifier.endpage94en_US
dc.identifier.wosWOS:000452816200008
dc.identifier.doi10.1016/j.jmgm.2018.10.006en_US
dc.subject.keywordsMolecular simulationen_US
dc.subject.keywordsCarbon tetrachlorideen_US
dc.subject.keywordsAdsorptionen_US
dc.subject.keywordsMetal organic frameworken_US
dc.subject.keywordsCovalent organic frameworken_US
dc.identifier.scopusSCOPUS:2-s2.0-85054928564
dc.contributor.ozugradstudentGülçay, Ezgi
dc.contributor.authorFemale2
dc.relation.publicationcategoryArticle - International Refereed Journal - Institution Academic Staff and Graduate Student


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