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dc.contributor.authorCaputo, Stefano
dc.date.accessioned2022-12-01T16:59:52Z
dc.date.available2022-12-01T16:59:52Z
dc.date.issued2020-02-11
dc.identifier.urihttp://elea.unisa.it:8080/xmlui/handle/10556/6258
dc.identifier.urihttp://dx.doi.org/10.14273/unisa-4344
dc.description2018 - 2019it_IT
dc.description.abstractThe research activity, described in this Ph. D. thesis, was dedicated to the development of a novel carbon black (CB) primary particle model, with accurate morphology, to be used in coarse-grained (CG) molecular dynamics (MD) simulations. In particular, systems containing carbon black nanoparticles embedded in melts of polyethylene (PE) of varying molecular weigth (Mw), have been simulated, using a multiscale approach starting from the atomistic to the coarse-grained level. Simulations were performed either in mono and bidisperse PE melts, and in presence of either graphite or carbon black nanoparticle. The results obtained show that in bidisperse PE melts, a phase separation of the polymer takes place at the interface with the fillers, with the low Mw fraction being the most abundant one. The driving force for this phase separation has been proved to be entropical in nature, and greatly influenced by the shape and morphology of the filler (graphite or CB). These findings can help to understand experimental results and to address improvement of the dispersion of CB fillers in polyethylene matrices. Another part of the Ph. D. has been dedicated to the development of an all-atom model of 2-vinyl pyridine polymer, since no models were available in the literature, for the use in molecular dynamics simulations.it_IT
dc.language.isoenit_IT
dc.publisherUniversita degli studi di Salernoit_IT
dc.subjectMesoscaleit_IT
dc.subjectModelingit_IT
dc.subjectCarbon Blackit_IT
dc.titleMesoscale Modeling of Carbon Black/Polymer Interfaces: Linking Atomistic and Coarse-Grained Particle-Field Representationsit_IT
dc.typeDoctoral Thesisit_IT
dc.subject.miurCHIM/04 CHIMICA INDUSTRIALEit_IT
dc.contributor.coordinatoreZanasi, Riccardoit_IT
dc.description.cicloXXXII cicloit_IT
dc.contributor.tutorMilano, Giuseppeit_IT
dc.contributor.tutorAlbunia, Alexandra Rominait_IT
dc.identifier.DipartimentoChimica e Biologia “A. Zambelli”it_IT
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