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Properties of patchy colloidal particles close to a surface: a Monte Carlo and density functional study

2012-08-28Journal article Restricted access
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dc.contributor.authorGNAN, NICOLETTA
dc.contributor.authorde las Heras, Daniel
dc.contributor.authorTavares, Jose
dc.contributor.authorGama, Margarida
dc.contributor.authorSCIORTINO, Francesco
dc.date.accessioned2015-09-10T12:08:05Z
dc.date.available2015-09-10T12:08:05Z
dc.date.issued2012-08-28
dc.description.abstractWe investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order perturbation theory for the association free energy are used. We evaluate, by simulation and theory, the equilibrium bulk phase diagram of the fluid and analyze the surface properties for two isochores, one of which is close to the liquid side of the gas-liquid coexistence curve. We find that the density profile near the wall crosses over from a typical high-temperature adsorption profile to a low-temperature desorption one, for the isochore close to coexistence. We relate this behavior to the properties of the bulk network liquid and find that the theoretical descriptions are reasonably accurate in this regime. At very low temperatures, however, an almost fully bonded network is formed, and the simulations reveal a second adsorption regime which is not captured by DFT. We trace this failure to the neglect of orientational correlations of the particles, which are found to exhibit surface induced orientational order in this regime.por
dc.identifier.citationGNAN, N.; [et al] – Properties of patchy colloidal particles close to a surface: a Monte Carlo and density functional study. Journal of Chemical Physics. ISSN: 0021-9606. Vol. 137, nr. 8 (2012)por
dc.identifier.doi10.1063/1.4746428
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/10400.21/5157
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherAmer Inst Physicspor
dc.relationSpanish Ministry of Education - EX2009-0121
dc.relationComunidad de Madrid, Spain - MODELICO-CM/S2009ESP-1691
dc.relationFoundation of the Faculty of Sciences of the University of Lisbon
dc.relationFCT - PEst-OE/FIS/UI0618/2011
dc.relationFCT - PTDC/FIS/098254/2008
dc.relationFP7 IRSES Marie-Curie - PIRSES-GA-2010-269181
dc.relationERC-226207-PATCHYCOLLOIDS
dc.relation.ispartofseries084704
dc.subjectDirectional Attractive Forcespor
dc.subjectHard-Sphere Fluidpor
dc.subjectAssociating Fluidspor
dc.subjectCritical-Behaviorpor
dc.subjectSimulationpor
dc.subjectCoexistencepor
dc.subjectModelpor
dc.subjectCrystalspor
dc.subjectLiquidspor
dc.subjectMixturepor
dc.titleProperties of patchy colloidal particles close to a surface: a Monte Carlo and density functional studypor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.conferencePlaceMelville
oaire.citation.issue8por
oaire.citation.titleJournal of Chemical Physicspor
oaire.citation.volume137por
person.familyNameGNAN
person.familyNamede las Heras
person.familyNameTavares
person.familyNameTelo da Gama
person.familyNameSCIORTINO
person.givenNameNICOLETTA
person.givenNameDaniel
person.givenNameJose
person.givenNameMargarida Maria
person.givenNameFrancesco
person.identifierhttps://scholar.google.pt/citations?user=OrsjRkYAAAAJ&hl=pt-PT
person.identifier.ciencia-id371D-51C6-975C
person.identifier.ciencia-idB811-A73C-181F
person.identifier.orcid0000-0002-0872-6821
person.identifier.orcid0000-0003-3219-0518
person.identifier.orcid0000-0002-1509-9707
person.identifier.orcid0000-0002-2418-2713
person.identifier.ridC-4356-2011
person.identifier.ridA-2891-2009
person.identifier.scopus-author-id35621140500
person.identifier.scopus-author-id0000-0001-8849-9990
person.identifier.scopus-author-id7005775345
rcaap.rightsclosedAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublication4f5c3b7e-1288-4d21-9308-f3ce9e770723
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relation.isAuthorOfPublication.latestForDiscovery93c349ba-3823-4ecd-849d-be1538627a33

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