Publication:
Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air

dc.contributor.authorGülçay, Ezgi
dc.contributor.authorFındıkçı, İlknur Eruçar
dc.contributor.departmentMechanical Engineering
dc.contributor.ozuauthorFINDIKÇI, Ilknur Eruçar
dc.contributor.ozugradstudentGülçay, Ezgi
dc.date.accessioned2020-09-02T12:08:03Z
dc.date.available2020-09-02T12:08:03Z
dc.date.issued2019-01
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.
dc.identifier.doi10.1016/j.jmgm.2018.10.006
dc.identifier.endpage94
dc.identifier.issn1093-3263
dc.identifier.scopus2-s2.0-85054928564
dc.identifier.startpage84
dc.identifier.urihttp://hdl.handle.net/10679/6879
dc.identifier.urihttps://doi.org/10.1016/j.jmgm.2018.10.006
dc.identifier.volume86
dc.identifier.wos000452816200008
dc.language.isoeng
dc.peerreviewedyes
dc.publicationstatusPublished
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Graphics and Modelling
dc.relation.publicationcategoryInternational Refereed Journal
dc.rightsrestrictedAccess
dc.subject.keywordsMolecular simulation
dc.subject.keywordsCarbon tetrachloride
dc.subject.keywordsAdsorption
dc.subject.keywordsMetal organic framework
dc.subject.keywordsCovalent organic framework
dc.titleMolecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air
dc.typearticle
dspace.entity.typePublication
relation.isOrgUnitOfPublicationdaa77406-1417-4308-b110-2625bf3b3dd7
relation.isOrgUnitOfPublication.latestForDiscoverydaa77406-1417-4308-b110-2625bf3b3dd7

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