Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/21054
COMPARTIR / EXPORTAR:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

Invitar a revisión por pares abierta
Campo DC Valor Lengua/Idioma
dc.contributor.authorPérez Aparicio, R.-
dc.contributor.authorColmenero de León, Juan-
dc.contributor.authorÁlvarez González, Fernando-
dc.contributor.authorPadding, J. T.-
dc.contributor.authorBriels, W. J.-
dc.date.accessioned2010-02-15T10:32:20Z-
dc.date.available2010-02-15T10:32:20Z-
dc.date.issued2010-01-08-
dc.identifier.citationJournal of Chemical Physics Beta 132(2): 024904 (2010)en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10261/21054-
dc.description11 pages, 13 figures, 3 tables.-- Trabajo presentado al "DIPC10 : Passion for Knowledge" celebrado en Donostia (España) del 27 de septiembre al 1 de octubre de 2010.en_US
dc.description.abstractWe present coarse-grained molecular dynamics simulations of poly(ethylene-alt-propylene) (PEP) melts, ranging in chain length from about Ne (the entanglement length) to N = 6Ne. The coarse-grained parameters, potential of mean force and bare friction, were determined from fully atomistic molecular dynamics simulations carried out on a PEP cell containing 12 chains of 80 monomers each and subjected to periodic boundary conditions. These atomistic simulations were previously validated by means of extensive neutron scattering measurements. Uncrossability constrains were also introduced in the coarse-grained model to prevent unphysical bond crossing. The coarse-grained simulations were carried out at 492 K and focus on chain dynamics. The results obtained were analyzed in terms of Rouse coordinates and Rouse correlators. We observe deviations from Rouse behavior for all chain lengths investigated, even when the chain stiffness is incorporated in the Rouse model. These deviations become more important as the chain length increases. The general scenario emerging from the results obtained is that the deviations from Rouse-like behavior are due to correlations among the forces acting upon a chain bead, which seem to be related with the constraint of uncrossability among the chains. As consequence, nonexponentiality of the Rouse correlators and mode- and time-dependent friction are observed. It seems that, in the molecular weight explored, these effects still give not raise to reptation behavior but to a crossover regime between Rouse and reptation. On the other hand, the results obtained are in qualitative agreement with those expected from the so-called generalized Rouse models, based on memory function formalisms.en_US
dc.description.sponsorshipThe authors acknowledge support of the European Community within the SoftComp Network of Excellence (NoE) program. We thank support by the “Donostia International Physics Center,” the European Commission NoE SoftComp, Contract No. NMP3-CT-2004-502235, the projects MAT2007-63681, IT-436-07 (GV), and the Spanish Ministerio de Educacion y Ciencia (Grant No. CSD2006-53). R.P.A. acknowledges the Grant No. BES-2005-10794 (MAT2004-01017).en_US
dc.format.extent599614 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rightsopenAccessen_US
dc.titleChain dynamics of poly(ethylene-alt-propylene) melts by means of coarse-grained simulations based on atomistic molecular dynamicsen_US
dc.typeartículoen_US
dc.identifier.doi10.1063/1.3280067-
dc.description.peerreviewedPeer revieweden_US
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.3280067en_US
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
Aparece en las colecciones: (CFM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato
GetPDFServlet.pdf585,56 kBAdobe PDFVista previa
Visualizar/Abrir
Show simple item record

CORE Recommender

SCOPUSTM   
Citations

18
checked on 25-mar-2024

WEB OF SCIENCETM
Citations

16
checked on 23-feb-2024

Page view(s)

356
checked on 29-mar-2024

Download(s)

281
checked on 29-mar-2024

Google ScholarTM

Check

Altmetric

Altmetric


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.