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Atomistic Simulation of Water Intrusion¿Extrusion in ITQ-4 (IFR) and ZSM-22 (TON). The role of Silanol Defects

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Atomistic Simulation of Water Intrusion¿Extrusion in ITQ-4 (IFR) and ZSM-22 (TON). The role of Silanol Defects

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dc.contributor.author Bushuev, Yuriy es_ES
dc.contributor.author Sastre Navarro, German Ignacio es_ES
dc.date.accessioned 2013-05-09T11:27:35Z
dc.date.issued 2011
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/10251/28710
dc.description.abstract [EN] Water in pure silica zeolites (zeosils) may behave as a "bumper" by absorbing mechanical energy of the intruded water, as a "spring" by restoring after extrusion of the energy spent in intrusion, or as "shock absorber" by dissipating the energy. The understanding of how the structure and topology of the zeosils are responsible of such behavior has not yet been fully clarified. Molecular dynamics and molecular mechanics simulations of IFR- and TON-type zeosils have been performed in an attempt to elucidate the energetics of these materials after water intrusion-extrusion. We aim our simulations to capture the experimentally observed "bumper" and "spring" water-zeosil behavior of IFR and TON, respectively The excess energy with respect to dry zeosil was calculated, and this relates to the energetic response of the zeosil after water intrusion. We found that the excess energy of water-TON is larger than the energy of bulk water at any loading. The Small opening of the TON channel prevents the formation of energetically stable bulky water clusters. The Water content-was shown to be stabilized On a-certain loading range in Water-IFR was shown that any silanol defects' in IFR framework channels stabilize systems. Defect positions(silanol groups), which make the water-IFR system energetically stable, are found Silanol groups increase the hydrophilicity of IFR-type zeosil, initially hydrophobic. There are two factors explaining the bumper behavior (under high pressure, Water penetrates into the zeosil Channels and remains there even. after the pressure is released) of water-IFR systems: channel size and hydrolisis leading to framework breaking under large hydrostatic pressure. Silanol groups in channels are centers of water clusterization. The chemical stability of TON framework and its small channel size explain its spring behavior. es_ES
dc.description.sponsorship We acknowledge Profs. J. Patarin and S. Rigolet for making available their experimental 29Si MAS NMR spectra. G.S. acknowledges Ministerio de Ciencia e Innovacion for funding through project MAT2007-64682. Y.G.B. acknowledges Universidad Politecnica de Valencia for a visiting professor fellowship through program PAID-02-11.
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation MICINN/MAT2007-64682 es_ES
dc.relation UPV/PAID-02-11 es_ES
dc.relation.ispartof Journal of Physical Chemistry C es_ES
dc.rights Reserva de todos los derechos es_ES
dc.title Atomistic Simulation of Water Intrusion¿Extrusion in ITQ-4 (IFR) and ZSM-22 (TON). The role of Silanol Defects es_ES
dc.type Artículo es_ES
dc.embargo.lift 10000-01-01
dc.embargo.terms forever es_ES
dc.identifier.doi 10.1021/jp207020w
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 Bushuev, Y.; Sastre Navarro, GI. (2011). Atomistic Simulation of Water Intrusion¿Extrusion in ITQ-4 (IFR) and ZSM-22 (TON). The role of Silanol Defects. Journal of Physical Chemistry C. 115:21942-21953. doi:10.1021/jp207020w es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1021/jp207020w es_ES
dc.description.upvformatpinicio 21942 es_ES
dc.description.upvformatpfin 21953 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 115 es_ES
dc.relation.senia 217086
dc.contributor.funder Ministerio de Ciencia e Innovación
dc.contributor.funder Universitat Politècnica de València


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