Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.14279/15790
DC FieldValueLanguage
dc.contributor.authorStephanou, Pavlos-
dc.contributor.authorTsalikis, Dimitrios G.-
dc.contributor.authorSkountzos, Emmanuel N.-
dc.contributor.authorMavrantzas, Vlasis G.-
dc.date.accessioned2020-02-13T11:13:06Z-
dc.date.available2020-02-13T11:13:06Z-
dc.date.issued2018-01-01-
dc.identifier.citation11th Panhellenic Scientific Conference on Chemical Engineering, PSCCE 2017, Thessaloniki, Greece, 25 May 2017 through 27 May 2017en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14279/15790-
dc.descriptionMaterials Today: Proceedings, Volume 5, Issue 4, 2018en_US
dc.description.abstractWe describe a methodology for parameterizing and validating a continuum model for the rheological behaviour of polymer nanocomposites derived on principles of nonequilibrium thermodynamics based on numerical data collected from large-scale, fully-atomistic equilibrium (MD) and nonequilibrium molecular dynamics (NEMD) simulations. As a model system, we have chosen nanocomposites of polyethylene glycol (PEG) filled with functionalized silica (SiO 2 ) nanospheres. The parameterized continuum model provides a very satisfactory description of the simulation data for the conformational properties of the studied PEO-SiO 2 nanocomposite melts for a wide range of shear rates and SiO 2 concentration, as well and as with the viscometric functions in steady shear. It also fits quite accurately measured NEMD data for their viscosity as a function of shear rate except from the very high shear rates, also observed in the case of pure PEO melts. Possible ways to remedy this disagreement are proposed.en_US
dc.formatpdfen_US
dc.language.isoenen_US
dc.relation.ispartofMaterials Today : Proceedingsen_US
dc.rights© 2018 Elsevier Ltd.en_US
dc.subjectNon-equlibrium thermodynamicsen_US
dc.subjectPolymer nanocompositesen_US
dc.subjectAtomistic simulationsen_US
dc.titleUnderstanding the rheological behavior of polymer nanocomposites: Non-equilibrium thermodynamics modeling coupled with detailed atomistic non-equilibrium molecular dynamics simulationsen_US
dc.typeConference Papersen_US
dc.collaborationUniversity of Cyprusen_US
dc.collaborationUniversity of Patrasen_US
dc.collaborationParticle Technology Laboratoryen_US
dc.subject.categoryChemical Engineeringen_US
dc.journalsSubscriptionen_US
dc.countryCyprusen_US
dc.countrySwitzerlanden_US
dc.countryGreeceen_US
dc.subject.fieldEngineering and Technologyen_US
dc.publicationPeer Revieweden_US
dc.relation.conferencePanhellenic Scientific Conference on Chemical Engineeringen_US
dc.identifier.doi10.1016/j.matpr.2018.09.079en_US
dc.identifier.scopus2-s2.0-85065214671en
dc.identifier.urlhttps://api.elsevier.com/content/abstract/scopus_id/85065214671en
dc.contributor.orcid#NODATA#en
dc.contributor.orcid#NODATA#en
dc.contributor.orcid#NODATA#en
dc.contributor.orcid#NODATA#en
dc.relation.issue4en
dc.relation.volume5en
cut.common.academicyear2017-2018en_US
item.fulltextNo Fulltext-
item.grantfulltextnone-
item.openairetypeconferenceObject-
item.openairecristypehttp://purl.org/coar/resource_type/c_c94f-
item.languageiso639-1en-
item.cerifentitytypePublications-
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-
Appears in Collections:Δημοσιεύσεις σε συνέδρια /Conference papers or poster or presentation
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