Publication:
Adsorption, diffusion, and separation of CH4/H-2 mixtures in covalent organic frameworks: molecular simulations and theoretical predictions

dc.contributor.coauthorN/A
dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.kuauthorKeskin, Seda
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.date.accessioned2024-11-09T23:59:28Z
dc.date.issued2012
dc.description.abstractGrand canonical Monte Carlo and equilibrium molecular dynamics simulations were used to compute adsorption isotherms and self-diffusivities of CH4/H2 mixtures at various compositions in three representative covalent organic frameworks (COFs). Several properties of COFs such as adsorption selectivity, working capacity, diffusion selectivity, gas permeability, and membrane selectivity were evaluated and were compared with metal organic frameworks (MOFs), zeolites, zeolite imidazolate frameworks (ZIFs), and carbon nanotubes. Results showed that COF-6 outperforms traditional zeolites CHA, LTA, and ITQ-29 and MOFs IRMOF-1, CuBTT, and MOF-177 in adsorption-based CH4 selectivity. Membrane selectivities of COF-5, COF-6, and COF-10 were found to be higher than those of zeolites and similar to ZIFs and MOFs. Adsorption isotherms and diffusivities of CH4/H2 mixtures in the pores of COF-6 were computed using both atomically detailed simulations and theoretical correlations. Results showed that theoretical correlations based on single component adsorption and diffusion data can be used to accurately predict mixture adsorption and diffusion of gases in COFs.
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.issue2
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipTUBa (Turkish academy of Sciences) S.K. acknowledges TUBa (Turkish academy of Sciences) supported-L'OREaL Turkey National Fellowship for Young Women in Science-2011.
dc.description.volume116
dc.identifier.doi10.1021/jp209804x
dc.identifier.eissn1932-7455
dc.identifier.issn1932-7447
dc.identifier.quartileQ2
dc.identifier.scopus2-s2.0-84856000753
dc.identifier.urihttps://doi.org/10.1021/jp209804x
dc.identifier.urihttps://hdl.handle.net/20.500.14288/15648
dc.identifier.wos299584800017
dc.keywordsHydrogen storage
dc.keywordsReticular synthesis
dc.keywordsSelf-diffusivities
dc.keywordsCarbon nanotubes
dc.keywordsLight gases
dc.keywordsForce-field
dc.keywordsMethane
dc.keywordsCO2
dc.keywordsCrystalline
dc.keywordsTransport
dc.language.isoeng
dc.publisheramer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry C
dc.subjectChemistry
dc.subjectPhysical chemistry
dc.subjectNanoscience
dc.subjectNanotechnology
dc.subjectMaterials science
dc.titleAdsorption, diffusion, and separation of CH4/H-2 mixtures in covalent organic frameworks: molecular simulations and theoretical predictions
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorKeskin, Seda
local.publication.orgunit1College of Engineering
local.publication.orgunit2Department of Chemical and Biological Engineering
relation.isOrgUnitOfPublicationc747a256-6e0c-4969-b1bf-3b9f2f674289
relation.isOrgUnitOfPublication.latestForDiscoveryc747a256-6e0c-4969-b1bf-3b9f2f674289
relation.isParentOrgUnitOfPublication8e756b23-2d4a-4ce8-b1b3-62c794a8c164
relation.isParentOrgUnitOfPublication.latestForDiscovery8e756b23-2d4a-4ce8-b1b3-62c794a8c164

Files