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dc.contributor.author | Combariza Montañez, Aldo Fabrizzio | es_ES |
dc.contributor.author | Sastre Navarro, German Ignacio | es_ES |
dc.date.accessioned | 2013-05-15T10:54:05Z | |
dc.date.issued | 2011-06-23 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | http://hdl.handle.net/10251/28864 | |
dc.description.abstract | We report results of molecular dynamics simulations on the transient and equilibrium surface adsorption of methane in a model Si-LTA zeolite structure with explicit silanol terminal groups. Using probability occupancy maps, 2D occupational densities, and free energy pro¿les, we extract a microscopic picture of the adsorption process, showing surface preferential zones of interaction around the partially exposed oxygen atoms of the surface silanol groups due to attractive silanol guest attractions. The global e¿ect of the loading on the uptake process is observed as a decrease in the free energy barrier as the loading increases and an increase in the surface permeability, calculated either from the initial uptake transient process or from equilibrated trajectories. The order of magnitude of the obtained surface permeability suggests a barrier that becomes relevant to the overall mass transfer for crystal sizes in the range of a few unit cells. Our results support experimental evidence that ascribe surface resistances to severe crystal structure deviations, causing an almost complete blockage of the surface available entering windows. | es_ES |
dc.description.sponsorship | Funding through Ministerio de Ciencia e Innovacion (project MAT2007-64682) and computing time from Red Espanola de Supercomputacion are gratefully acknowledged. A.F.C. acknowledges a research fellowship provided by the Instituto de Tecnologia Quimica UPV-CSIC. We thank an anonymous reviewer for very insightful comments. | en_EN |
dc.language | Español | es_ES |
dc.relation.ispartof | JOURNAL OF PHYSICAL CHEMISTRY C | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | External surfaces | es_ES |
dc.subject | Diffusion | es_ES |
dc.subject | Nanoporous materials | es_ES |
dc.subject | Atomistic simulation | es_ES |
dc.subject | Permeation | es_ES |
dc.subject | Membranes | es_ES |
dc.subject | Catalysts | es_ES |
dc.subject | crystals | es_ES |
dc.subject | Hydrocarbons | es_ES |
dc.title | Influence of Zeolite Surface in the Sorption of Methane from Molecular Dynamics | es_ES |
dc.type | Artículo | es_ES |
dc.embargo.lift | 10000-01-01 | |
dc.embargo.terms | forever | es_ES |
dc.identifier.doi | 10.1021/jp202043t | |
dc.relation.projectID | info:eu-repo/grantAgreement/MEC//MAT2007-64682/ES/ADSORCION Y CATALISIS EN SOLIDOS POROSOS METAL-ORGANICOS POR METODOS QUIMICO-COMPUTACIONALES/ | es_ES |
dc.rights.accessRights | Cerrado | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química | es_ES |
dc.description.bibliographicCitation | Combariza Montañez, AF.; Sastre Navarro, GI. (2011). Influence of Zeolite Surface in the Sorption of Methane from Molecular Dynamics. JOURNAL OF PHYSICAL CHEMISTRY C. 115:13751-13758. https://doi.org/10.1021/jp202043t | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://pubs.acs.org/doi/ipdf/10.1021/jp202043t | es_ES |
dc.description.upvformatpinicio | 13751 | es_ES |
dc.description.upvformatpfin | 13758 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 115 | es_ES |
dc.relation.senia | 217082 | |
dc.contributor.funder | Ministerio de Educación y Ciencia | es_ES |
dc.contributor.funder | Instituto de Tecnología Química UPV-CSIC | es_ES |