Publication:
Adsorption and transport of CH4, CO2, H-2 mixtures in a bio-MOF material from molecular simulations

dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.departmentGraduate School of Sciences and Engineering
dc.contributor.kuauthorAtcı, Erhan
dc.contributor.kuauthorEruçar, İlknur
dc.contributor.kuauthorKeskin, Seda
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteGRADUATE SCHOOL OF SCIENCES AND ENGINEERING
dc.date.accessioned2024-11-09T23:18:03Z
dc.date.issued2011
dc.description.abstractAccurate description of gas adsorption and diffusion in nanoporous materials is crucial in envisioning new materials for adsorption-based and membrane-based gas separations. This study provides the first information about the equilibrium and transport properties of different gas mixtures in a bio-metal organic framework (bio-MOF). Adsorption isotherms and self-diffusivity coefficients of CH4, CO2, H-2, and their binary mixtures in bio-MOF-11 were computed using grand canonical Monte Carlo and equilibrium molecular dynamics simulations. Results showed that bio-MOF-11 exhibits significantly higher adsorption selectivity for CO2 over CH4 and H-2 than the widely studied MOFs. Bio-MOF-11 outperforms several isoreticular MOFs, traditional zeolites, and zeolite imidazolate frameworks in membrane-based separations of CH4/H-2, CO2/CH4, and CO2/H-2 mixtures due to its high gas permeability and permeation selectivity. The methods used in this work will assess the potential of bio-MOFs in gas separations and accelerate development of new bio-MOFs for targeted applications by providing molecular insights into adsorption transport of gas mixtures.
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.issue14
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.volume115
dc.identifier.doi10.1021/jp200429x
dc.identifier.eissn1932-7455
dc.identifier.issn1932-7447
dc.identifier.quartileQ2
dc.identifier.scopus2-s2.0-79953747995
dc.identifier.urihttps://doi.org/10.1021/jp200429x
dc.identifier.urihttps://hdl.handle.net/20.500.14288/10317
dc.identifier.wos289215400086
dc.keywordsMetal-organic framework
dc.keywordsElastic neutron-scattering
dc.keywordsCarbon-dioxide
dc.keywordsBinary-mixtures
dc.keywordsDiffusion
dc.keywordsDynamics
dc.keywordsSeparation
dc.keywordsMembranes
dc.keywordsGases
dc.keywordsHydrogen
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry C
dc.subjectChemistry
dc.subjectPhysical
dc.subjectNanoscience
dc.subjectNanotechnology
dc.subjectMaterials science
dc.titleAdsorption and transport of CH4, CO2, H-2 mixtures in a bio-MOF material from molecular simulations
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorAtcı, Erhan
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
relation.isOrgUnitOfPublicationc747a256-6e0c-4969-b1bf-3b9f2f674289
relation.isOrgUnitOfPublication3fc31c89-e803-4eb1-af6b-6258bc42c3d8
relation.isOrgUnitOfPublication.latestForDiscoveryc747a256-6e0c-4969-b1bf-3b9f2f674289
relation.isParentOrgUnitOfPublication8e756b23-2d4a-4ce8-b1b3-62c794a8c164
relation.isParentOrgUnitOfPublication434c9663-2b11-4e66-9399-c863e2ebae43
relation.isParentOrgUnitOfPublication.latestForDiscovery8e756b23-2d4a-4ce8-b1b3-62c794a8c164

Files