Publication:
Application of MD simulations to predict membrane properties of MOFs

dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.departmentGraduate School of Sciences and Engineering
dc.contributor.kuauthorAdatoz, Elda Beruhil
dc.contributor.kuauthorKeskin, Seda
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteGRADUATE SCHOOL OF SCIENCES AND ENGINEERING
dc.date.accessioned2024-11-09T12:29:56Z
dc.date.issued2015
dc.description.abstractMetal organic frameworks (MOFs) are a new group of nanomaterials that have been widely examined for various chemical applications. Gas separation using MOF membranes has become an increasingly important research field in the last years. Several experimental studies have shown that thin-film MOF membranes can outperform well known polymer and zeolite membranes due to their higher gas permeances and selectivities. Given the very large number of available MOF materials, it is impractical to fabricate and test the performance of every single MOF membrane using purely experimental techniques. In this study, we used molecular simulations, Monte Carlo and Molecular Dynamics, to estimate both single-gas and mixture permeances of MOF membranes. Predictions of molecular simulations were compared with the experimental gas permeance data of MOF membranes in order to validate the accuracy of our computational approach. Results show that computational methodology that we described in this work can be used to accurately estimate membrane properties of MOFs prior to extensive experimental efforts.
dc.description.fulltextYES
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipTurkish Academy of Sciences (TÜBA)-GEBİP Programme
dc.description.versionPublisher version
dc.description.volume2015
dc.identifier.doi10.1155/2015/136867
dc.identifier.eissn1687-4129
dc.identifier.embargoNO
dc.identifier.filenameinventorynoIR00310
dc.identifier.issn1687-4110
dc.identifier.quartileN/A
dc.identifier.scopus2-s2.0-84939166323
dc.identifier.urihttps://doi.org/10.1155/2015/136867
dc.identifier.wos359208700001
dc.keywordsMetal-organic frameworks
dc.keywordsZeolitic imidazolate frameworks
dc.keywordsMolecular-sieve membrane
dc.keywordsGas separation
dc.keywordspermeation properties
dc.keywordsNanoporous materials
dc.keywordsZif-69 membranes
dc.keywordsCarbon-dioxide
dc.keywordsForce-field
dc.keywordsCo2
dc.language.isoeng
dc.publisherHindawi
dc.relation.ispartofJournal of Nanomaterials
dc.relation.urihttp://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/1335
dc.subjectNanoscience and nanotechnology
dc.subjectMaterials science
dc.titleApplication of MD simulations to predict membrane properties of MOFs
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorAdatoz, Elda Beruhil
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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