Please use this identifier to cite or link to this item: https://doi.org/10.15480/882.3814
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dc.contributor.authorBukowski, Brandon C.-
dc.contributor.authorKeil, Frerich-
dc.contributor.authorRavikovitch, Peter I.-
dc.contributor.authorSastre, German-
dc.contributor.authorSnurr, Randall Q.-
dc.contributor.authorCoppens, Marc-Olivier-
dc.date.accessioned2021-10-12T07:13:58Z-
dc.date.available2021-10-12T07:13:58Z-
dc.date.issued2021-07-
dc.identifier.citationAdsorption 27 (5): 683-760 (2021-07)de_DE
dc.identifier.issn1572-8757de_DE
dc.identifier.urihttp://hdl.handle.net/11420/10470-
dc.description.abstractNanoporous solids are ubiquitous in chemical, energy, and environmental processes, where controlled transport of molecules through the pores plays a crucial role. They are used as sorbents, chromatographic or membrane materials for separations, and as catalysts and catalyst supports. Defined as materials where confinement effects lead to substantial deviations from bulk diffusion, nanoporous materials include crystalline microporous zeotypes and metal–organic frameworks (MOFs), and a number of semi-crystalline and amorphous mesoporous solids, as well as hierarchically structured materials, containing both nanopores and wider meso- or macropores to facilitate transport over macroscopic distances. The ranges of pore sizes, shapes, and topologies spanned by these materials represent a considerable challenge for predicting molecular diffusivities, but fundamental understanding also provides an opportunity to guide the design of new nanoporous materials to increase the performance of transport limited processes. Remarkable progress in synthesis increasingly allows these designs to be put into practice. Molecular simulation techniques have been used in conjunction with experimental measurements to examine in detail the fundamental diffusion processes within nanoporous solids, to provide insight into the free energy landscape navigated by adsorbates, and to better understand nano-confinement effects. Pore network models, discrete particle models and synthesis-mimicking atomistic models allow to tackle diffusion in mesoporous and hierarchically structured porous materials, where multiscale approaches benefit from ever cheaper parallel computing and higher resolution imaging. Here, we discuss synergistic combinations of simulation and experiment to showcase theoretical progress and computational techniques that have been successful in predicting guest diffusion and providing insights. We also outline where new fundamental developments and experimental techniques are needed to enable more accurate predictions for complex systems.en
dc.language.isoende_DE
dc.publisherSpringer Science + Business Media B.Vde_DE
dc.relation.ispartofAdsorptionde_DE
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/de_DE
dc.subjectDiffusionde_DE
dc.subjectMesoporousde_DE
dc.subjectMicroporousde_DE
dc.subjectNanoporousde_DE
dc.subjectSimulationde_DE
dc.subject.ddc540: Chemiede_DE
dc.subject.ddc600: Technikde_DE
dc.titleConnecting theory and simulation with experiment for the study of diffusion in nanoporous solidsde_DE
dc.typeArticlede_DE
dc.identifier.doi10.15480/882.3814-
dc.type.diniarticle-
dcterms.DCMITypeText-
tuhh.identifier.urnurn:nbn:de:gbv:830-882.0147025-
tuhh.oai.showtruede_DE
tuhh.abstract.englishNanoporous solids are ubiquitous in chemical, energy, and environmental processes, where controlled transport of molecules through the pores plays a crucial role. They are used as sorbents, chromatographic or membrane materials for separations, and as catalysts and catalyst supports. Defined as materials where confinement effects lead to substantial deviations from bulk diffusion, nanoporous materials include crystalline microporous zeotypes and metal–organic frameworks (MOFs), and a number of semi-crystalline and amorphous mesoporous solids, as well as hierarchically structured materials, containing both nanopores and wider meso- or macropores to facilitate transport over macroscopic distances. The ranges of pore sizes, shapes, and topologies spanned by these materials represent a considerable challenge for predicting molecular diffusivities, but fundamental understanding also provides an opportunity to guide the design of new nanoporous materials to increase the performance of transport limited processes. Remarkable progress in synthesis increasingly allows these designs to be put into practice. Molecular simulation techniques have been used in conjunction with experimental measurements to examine in detail the fundamental diffusion processes within nanoporous solids, to provide insight into the free energy landscape navigated by adsorbates, and to better understand nano-confinement effects. Pore network models, discrete particle models and synthesis-mimicking atomistic models allow to tackle diffusion in mesoporous and hierarchically structured porous materials, where multiscale approaches benefit from ever cheaper parallel computing and higher resolution imaging. Here, we discuss synergistic combinations of simulation and experiment to showcase theoretical progress and computational techniques that have been successful in predicting guest diffusion and providing insights. We also outline where new fundamental developments and experimental techniques are needed to enable more accurate predictions for complex systems.de_DE
tuhh.publisher.doi10.1007/s10450-021-00314-y-
tuhh.publication.instituteChemische Reaktionstechnik V-2de_DE
tuhh.identifier.doi10.15480/882.3814-
tuhh.type.opus(wissenschaftlicher) Artikel-
dc.type.driverarticle-
dc.type.casraiJournal Article-
tuhh.container.issue5de_DE
tuhh.container.volume27de_DE
tuhh.container.startpage683de_DE
tuhh.container.endpage760de_DE
dc.rights.nationallicensefalsede_DE
dc.identifier.scopus2-s2.0-85105187944de_DE
local.status.inpressfalsede_DE
local.type.versionpublishedVersionde_DE
local.funding.infoBCB and RQS acknowledge support from the Defense Threat Reduction Agency (HDTRA1-19-1-0007). MOC gratefully acknowledges support from the EPSRC via “Frontier Engineering” and “Frontier Engineering: Progression” Awards (EP/K038656/1, EP/S03305X/1). GS thanks MICINN of Spain for funding through projects RTI2018-101784-B-I00, RTI2018-101033-B-I00, SEV-2016-0683.de_DE
item.creatorOrcidBukowski, Brandon C.-
item.creatorOrcidKeil, Frerich-
item.creatorOrcidRavikovitch, Peter I.-
item.creatorOrcidSastre, German-
item.creatorOrcidSnurr, Randall Q.-
item.creatorOrcidCoppens, Marc-Olivier-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.fulltextWith Fulltext-
item.creatorGNDBukowski, Brandon C.-
item.creatorGNDKeil, Frerich-
item.creatorGNDRavikovitch, Peter I.-
item.creatorGNDSastre, German-
item.creatorGNDSnurr, Randall Q.-
item.creatorGNDCoppens, Marc-Olivier-
item.grantfulltextopen-
item.mappedtypeArticle-
item.openairetypeArticle-
crisitem.author.deptChemische Reaktionstechnik V-2-
crisitem.author.orcid0000-0003-0496-6331-
crisitem.author.orcid0000-0002-1810-2537-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
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