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Computational modeling of bio-MOFs for CO2/CH4 separations

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dc.contributor.departmentN/A
dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.kuauthorEruçar, İlknur
dc.contributor.kuauthorKeskin, Seda
dc.contributor.kuprofilePhD Student
dc.contributor.kuprofileFaculty Member
dc.contributor.schoolcollegeinstituteGraduate School of Sciences and Engineering
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.yokid260094
dc.contributor.yokid40548
dc.date.accessioned2024-11-09T23:30:36Z
dc.date.issued2015
dc.description.abstractBio-metal organic frameworks (Bio-MOFs), composed of biocompatible metal cations and linker molecules such as amino acids, nucleobases and sugars, are considered as promising candidates for gas storage and separation due to their permanent porosity, chemical functionality and structural tunability. In this study, detailed molecular simulations were performed to assess the potential of 10 different bio-MOFs in adsorption-based and membrane-based separation of CO2/CH4 mixtures. After showing the good agreement between experiments and molecular simulations for single-component adsorption isotherms of several gases in various bio-MOFs, adsorption selectivity and working capacity of these materials were predicted for CO2/CH4 separation. Membrane selectivity and gas permeability of bio-MOFs were computed considering flexibility of the structures in molecular simulations for the first time in the literature. Results showed that several bio-MOFs outperform widely studied MOFs and zeolites both in adsorption-based and membrane-based CO2/CH4 separations. Bio-MOE-1, bio-MOF-11 and bio-MOF-12 were identified as promising adsorbents and membranes for natural gas purification. (C) 2015 Elsevier Ltd. All rights reserved.
dc.description.indexedbyWoS
dc.description.indexedbyScopus
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuTÜBİTAK
dc.description.sponsorshipTUBITAK[2211-C]
dc.description.sponsorshipEuropean Commission Marie Curie International Reintegration Grant FP7-PEOPLE-RG (COMMOF) [268142] Financial supports provided by the TUBITAK2211-C Scholarship Program and European Commission Marie Curie International Reintegration Grant FP7-PEOPLE-2010-RG (COMMOF 268142) are gratefully acknowledged. S.K. acknowledges TUBA-GEBIP Programme.
dc.description.volume130
dc.identifier.doi10.1016/j.ces.2015.03.016
dc.identifier.eissn1873-4405
dc.identifier.issn0009-2509
dc.identifier.quartileQ1
dc.identifier.scopus2-s2.0-84926051945
dc.identifier.urihttp://dx.doi.org/10.1016/j.ces.2015.03.016
dc.identifier.urihttps://hdl.handle.net/20.500.14288/12264
dc.identifier.wos353485800012
dc.keywordsMetal organic frameworks
dc.keywordsCo2 separation
dc.keywordsMolecular simulations
dc.keywordsMolecular dynamics metal-organic framework
dc.keywordsCarbon-dioxide
dc.keywordsForce-field
dc.keywordsmolecular simulations
dc.keywordsCo2
dc.keywordsAdsorption
dc.keywordsMembranes
dc.keywordsMixtures
dc.keywordsCapture
dc.keywordsEquilibria
dc.languageEnglish
dc.publisherPergamon-Elsevier Science Ltd
dc.sourceChemical Engineering Science
dc.subjectEngineering
dc.subjectChemical engineering
dc.titleComputational modeling of bio-MOFs for CO2/CH4 separations
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.authorid0000-0002-6059-6067
local.contributor.authorid0000-0001-5968-0336
local.contributor.kuauthorEruçar, İlknur
local.contributor.kuauthorKeskin, Seda
relation.isOrgUnitOfPublicationc747a256-6e0c-4969-b1bf-3b9f2f674289
relation.isOrgUnitOfPublication.latestForDiscoveryc747a256-6e0c-4969-b1bf-3b9f2f674289

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