DC FieldValueLanguage
dc.contributor.authorBendt, Stephan-
dc.contributor.authorDong, Ying-
dc.contributor.authorKeil, Frerich-
dc.date.accessioned2019-04-23T10:23:51Z-
dc.date.available2019-04-23T10:23:51Z-
dc.date.issued2019-04-04-
dc.identifier.citationJournal of Physical Chemistry C 13 (123): 8212-8220 (2019-04-04)de_DE
dc.identifier.issn1932-7447de_DE
dc.identifier.urihttp://hdl.handle.net/11420/2378-
dc.description.abstractSelf-diffusion coefficients for CO 2 , H 2 O, and mixtures thereof in Mg-MOF-74 have been determined using molecular simulations. The crystal structure was modeled in a rigid and flexible manner with the intent to identify the impact of the flexibility of the framework on the diffusivity. The results show that especially at low loadings the mobility of the molecules is enhanced in flexible lattices because of a small difference in adsorption energy and the enlarged equilibrium distance to the main adsorption sites. In mixtures the flexibility has the same influence; however, because of the presence of the secondary species, water is predominantly located in the close proximity of the magnesium-ion which effectively leads to a segregation effect from the more freely moving CO 2 . Copyright © 2018 American Chemical Society.en
dc.language.isoende_DE
dc.relation.ispartofThe Journal of Physical Chemistry Cde_DE
dc.titleDiffusion of Water and Carbon Dioxide and Mixtures Thereof in Mg-MOF-74de_DE
dc.typeArticlede_DE
dc.type.diniarticle-
dcterms.DCMITypeText-
tuhh.abstract.englishSelf-diffusion coefficients for CO 2 , H 2 O, and mixtures thereof in Mg-MOF-74 have been determined using molecular simulations. The crystal structure was modeled in a rigid and flexible manner with the intent to identify the impact of the flexibility of the framework on the diffusivity. The results show that especially at low loadings the mobility of the molecules is enhanced in flexible lattices because of a small difference in adsorption energy and the enlarged equilibrium distance to the main adsorption sites. In mixtures the flexibility has the same influence; however, because of the presence of the secondary species, water is predominantly located in the close proximity of the magnesium-ion which effectively leads to a segregation effect from the more freely moving CO 2 . Copyright © 2018 American Chemical Society.de_DE
tuhh.publisher.doi10.1021/acs.jpcc.8b08457-
tuhh.publication.instituteChemische Reaktionstechnik V-2de_DE
tuhh.type.opus(wissenschaftlicher) Artikel-
tuhh.institute.germanChemische Reaktionstechnik V-2de
tuhh.institute.englishChemische Reaktionstechnik V-2de_DE
tuhh.gvk.hasppnfalse-
dc.type.driverarticle-
dc.type.casraiJournal Article-
tuhh.container.issue13de_DE
tuhh.container.volume123de_DE
tuhh.container.startpage8212de_DE
tuhh.container.endpage8220de_DE
item.languageiso639-1en-
item.fulltextNo Fulltext-
item.openairetypeArticle-
item.grantfulltextnone-
item.creatorOrcidBendt, Stephan-
item.creatorOrcidDong, Ying-
item.creatorOrcidKeil, Frerich-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.creatorGNDBendt, Stephan-
item.creatorGNDDong, Ying-
item.creatorGNDKeil, Frerich-
item.cerifentitytypePublications-
crisitem.author.deptChemische Reaktionstechnik V-2-
crisitem.author.deptChemische Reaktionstechnik V-2-
crisitem.author.deptChemische Reaktionstechnik V-2-
crisitem.author.orcid0000-0002-5458-5599-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
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