Publication:
Computational methods for MOF/polymer membranes

dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.departmentGraduate School of Sciences and Engineering
dc.contributor.kuauthorEruçar, İlknur
dc.contributor.kuauthorKeskin, Seda
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteGRADUATE SCHOOL OF SCIENCES AND ENGINEERING
dc.date.accessioned2024-11-09T22:58:33Z
dc.date.issued2016
dc.description.abstractMetal–organic framework (MOF)/polymer mixed matrix membranes (MMMs) have received significant interest in the last decade. MOFs are incorporated into polymers to make MMMs that exhibit improved gas permeability and selectivity compared with pure polymer membranes. The fundamental challenge in this area is to choose the appropriate MOF/polymer combinations for a gas separation of interest. Even if a single polymer is considered, there are thousands of MOFs that could potentially be used as fillers in MMMs. As a result, there has been a large demand for computational studies that can accurately predict the gas separation performance of MOF/polymer MMMs prior to experiments. We have developed computational approaches to assess gas separation potentials of MOF/polymer MMMs and used them to identify the most promising MOF/polymer pairs. In this Personal Account, we aim to provide a critical overview of current computational methods for modeling MOF/polymer MMMs. We give our perspective on the background, successes, and failures that led to developments in this area and discuss the opportunities and challenges of using computational methods for MOF/polymer MMMs.
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.indexedbyPubMed
dc.description.issue2
dc.description.openaccessNO
dc.description.sponsoredbyTubitakEuN/A
dc.description.volume16
dc.identifier.doi10.1002/tcr.201500275
dc.identifier.eissn1528-0691
dc.identifier.issn1527-8999
dc.identifier.scopus2-s2.0-84957674099
dc.identifier.urihttps://doi.org/10.1002/tcr.201500275
dc.identifier.urihttps://hdl.handle.net/20.500.14288/7744
dc.identifier.wos374765700008
dc.keywordsComputational chemistry
dc.keywordsGas separation
dc.keywordsMembranes
dc.keywordsMetal-organic frameworks
dc.keywordsPolymers mixed-matrix membranes
dc.keywordsMetal-organic framework
dc.keywordsZeolitic imidazolate frameworks
dc.keywordsGas Separation
dc.keywordsThermal-conductivity
dc.keywordsComposite membranes
dc.keywordsCO2
dc.keywordsMOF
dc.keywordsPermeation
dc.keywordsDiffusion
dc.language.isoeng
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemical Record
dc.subjectChemistry
dc.titleComputational methods for MOF/polymer membranes
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorEruçar, İlknur
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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