Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.14279/22970
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dc.contributor.authorSkountzos, Emmanuel N.-
dc.contributor.authorTsalikis, Dimitrios G.-
dc.contributor.authorStephanou, Pavlos S.-
dc.contributor.authorMavrantzas, Vlasis G.-
dc.date.accessioned2021-09-03T09:53:05Z-
dc.date.available2021-09-03T09:53:05Z-
dc.date.issued2021-05-25-
dc.identifier.citationMacromolecules, 2021, vol. 54, no. 10, pp. 4470 - 4487en_US
dc.identifier.issn15205835-
dc.identifier.urihttps://hdl.handle.net/20.500.14279/22970-
dc.description.abstractMolecular dynamics simulations and Rouse theory suitably adapted for polymer chains adsorbed by one or both of their ends are combined to offer a quantitative description of the local structure and microscopic dynamics in attractive polymer nanocomposite melts using a poly(ethylene glycol) (PEG)/silica nanocomposite as a model system. Our work reveals that the adsorbed layer around the silica nanoparticle is far from being characterized as "glassy"or "immobilized"since adsorbed polymer segments in the form of tails and loops on silica exhibit appreciable mobility locally, which helps adsorbed chains to relax at short length scales, albeit rather slowly. The simulations also reveal significant differences in the structural and dynamic properties of the PEG/silica nanocomposite melts studied for different terminal groups (hydroxyl versus methoxy) of the PEG chains, originating from the different ways that polymer chains adsorb on the silica surface: hydroxyl-terminated PEG chains are adsorbed by their ends giving rise to a brush-like structure, whereas methoxy-terminated ones are adsorbed equally probably along their entire contour, thus resulting in better packing of adsorbed segments. Due to the dense interfacial layer that develops in both cases, the diffusive behavior of free chains is also affected (it slows down compared to that in the corresponding pure PEG melt), especially in the nanocomposite where PEG chains are terminated with hydroxyl groups. Direct comparison of simulation and theoretical predictions with previously reported experimental data in the literature for the dynamic structure factor [Glomann et al., Phys. Rev. Lett. 2013, 110, 178001] for the same systems under the same temperature and pressure conditions reveals excellent agreement.en_US
dc.formatpdfen_US
dc.language.isoenen_US
dc.relation.ispartofMacromoleculesen_US
dc.rights© American Chemical Societyen_US
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectPolymer molecular weighten_US
dc.subjectPEG matrixen_US
dc.subjectNeutron Spin Ecoen_US
dc.subjectEarly molecular dynamicsen_US
dc.titleIndividual Contributions of Adsorbed and Free Chains to Microscopic Dynamics of Unentangled poly(ethylene Glycol)/Silica Nanocomposite Melts and the Important Role of End Groups: Theory and Simulationen_US
dc.typeArticleen_US
dc.collaborationUniversity of Patrasen_US
dc.collaborationCyprus University of Technologyen_US
dc.collaborationETH Zurichen_US
dc.subject.categoryChemical Sciencesen_US
dc.journalsSubscriptionen_US
dc.countryGreeceen_US
dc.countryCyprusen_US
dc.countrySwitzerlanden_US
dc.subject.fieldNatural Sciencesen_US
dc.publicationPeer Revieweden_US
dc.identifier.doi10.1021/acs.macromol.0c02485en_US
dc.identifier.scopus2-s2.0-85106533482-
dc.identifier.urlhttps://api.elsevier.com/content/abstract/scopus_id/85106533482-
dc.relation.issue10en_US
dc.relation.volume54en_US
cut.common.academicyear2020-2021en_US
dc.identifier.spage4470en_US
dc.identifier.epage4487en_US
item.fulltextNo Fulltext-
item.languageiso639-1en-
item.grantfulltextnone-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.cerifentitytypePublications-
item.openairetypearticle-
crisitem.journal.journalissn1520-5835-
crisitem.journal.publisherAmerican Chemical Society-
crisitem.author.deptDepartment of Chemical Engineering-
crisitem.author.facultyFaculty of Geotechnical Sciences and Environmental Management-
crisitem.author.orcid0000-0003-3182-0581-
crisitem.author.parentorgFaculty of Geotechnical Sciences and Environmental Management-
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