Please use this identifier to cite or link to this item: http://hdl.handle.net/2307/343
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dc.contributor.authorMancinelli, Rosaria-
dc.contributor.authorImberti, Silvia-
dc.contributor.authorSoper, A. K.-
dc.contributor.authorLiu, K. H.-
dc.contributor.authorMou, C.Y.-
dc.contributor.authorBruni, Fabio-
dc.contributor.authorRicci, Maria Antonietta-
dc.date.accessioned2010-07-21T13:32:07Z-
dc.date.available2010-07-21T13:32:07Z-
dc.date.issued2009-11-23-
dc.identifier.citation3en
dc.identifier.issn1520-6106-
dc.identifier.urihttp://hdl.handle.net/2307/343-
dc.description.abstractWe present a protocol for simultaneous structural characterization of aconfined fluid and the confining Substrate, along with the extractionof site-site pair correlation functions of the liquid of interest. Thisis based on neutron diffraction experiments, exploiting where feasiblethe isotopic substitution technique, analyzed through numerical coarsegraining calculations and atomistic simulations. All of the subtletiesof the experimental procedure, the needed ancillary measurements, andthe recipe for tailoring the numerical codes to the real experiment andsample are described in the case of water confined in MCM41-S-15. Inparticular the excluded volume effects and the relevance ofliquid-Substrate cross-correlation terms in the neutron cross sectionare quantitatively discussed. The results obtained for the microscopicstructure of water evidence a non-homogeneous distribution of moleculeswithin the pore, with the presence of water-substrate hydrogen bonds,and a strong distortion of the water-water radial distributionfunctions with respect to those of bulk water extending at least up tothree hydration layers.en
dc.language.isoenen
dc.publisherAmerican Chemical Societyen
dc.relation.ispartofJournal of Physical Chemistry Ben
dc.subjectMESOPOROUS MOLECULAR-SIEVESen
dc.subjectX-RAY-DIFFRACTIONen
dc.subjectNEUTRON-SCATTERINGen
dc.subjectLIQUID WATERen
dc.subjectVYCOR GLASSen
dc.subjectMCM-41en
dc.subjectSIMULATIONen
dc.subjectSURFACEen
dc.subjectSILICAen
dc.subjectADSORPTIONen
dc.titleMultiscale Approach to the Structural Study of Water Confined in MCM41en
dc.typeArticleen
dc.subject.miurSettori Disciplinari MIUR::Scienze fisicheen
dc.subject.isicruiCategorie ISI-CRUI::Scienze fisicheen
dc.subject.anagraferoma3Scienze fisicheen
dc.relation.volumenumber113en
dc.relation.pagenumber16169-16177en
dc.identifier.doi10.1021/jp9062109-
dc.relation.issuenumber50en
item.fulltextWith Fulltext-
item.languageiso639-1other-
item.grantfulltextrestricted-
Appears in Collections:A - Articolo su rivista
X_Dipartimento di Fisica 'Edoardo Amaldi'
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