Interface of grafted and ungrafted silica nanoparticles with a polystyrene matrix: Atomistic molecular dynamics simulations

Ndoro, TVM; Voyiatzis, E; Ghanbari, A; Theodorou, DN; Bohm, MC; Muller-Plathe, F

dc.contributor.author	Ndoro, TVM	en
dc.contributor.author	Voyiatzis, E	en
dc.contributor.author	Ghanbari, A	en
dc.contributor.author	Theodorou, DN	en
dc.contributor.author	Bohm, MC	en
dc.contributor.author	Muller-Plathe, F	en
dc.date.accessioned	2014-03-01T01:35:52Z
dc.date.available	2014-03-01T01:35:52Z
dc.date.issued	2011	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/21234
dc.subject.classification	Polymer Science	en
dc.subject.other	Atactic polystyrenes	en
dc.subject.other	Atomistic molecular dynamics simulations	en
dc.subject.other	Grafted chains	en
dc.subject.other	Grafting densities	en
dc.subject.other	Mechanical anchoring	en
dc.subject.other	Number density	en
dc.subject.other	Particle diameters	en
dc.subject.other	Polymer chains	en
dc.subject.other	Polymer structure	en
dc.subject.other	Polystyrene chains	en
dc.subject.other	Polystyrene matrix	en
dc.subject.other	Radius of gyration	en
dc.subject.other	Reinforced composites	en
dc.subject.other	Silica nanoparticles	en
dc.subject.other	Spherical silica	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Nanoparticles	en
dc.subject.other	Polymers	en
dc.subject.other	Polystyrenes	en
dc.subject.other	Silica	en
dc.subject.other	Grafting (chemical)	en
dc.title	Interface of grafted and ungrafted silica nanoparticles with a polystyrene matrix: Atomistic molecular dynamics simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma102833u	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma102833u	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	Atomistic molecular dynamics simulations of a composite consisting of an ungrafted or a grafted spherical silica nanoparticle embedded in a melt of 20-monomer atactic polystyrene chains have been performed. The structural properties of the polymer in the vicinity of a nanoparticle have been studied. The nanoparticle modifies the polymer structure in its neighborhood. These changes increase for higher grafting densities and larger particle diameters. Mass and number density profiles show layering of the polymer chains around the nanoparticle, which extends to ∼2 nm. In contrast, the increase in the polymers radius of gyration and other induced ordering (alignment of the chains parallel to the surface and orientation of backbone segments) are shorter-ranged. The infiltration of free polystyrene chains into the grafted chains region is reduced with increasing grafting density. Therefore, the interpenetration of grafted and free chains at high grafting densities, which is responsible for the mechanical anchoring of nanoparticles in the polystyrene matrix, is less than what would be desirable for a well-reinforced composite. © 2011 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma102833u	en
dc.identifier.isi	ISI:000289028500076	en
dc.identifier.volume	44	en
dc.identifier.issue	7	en
dc.identifier.spage	2316	en
dc.identifier.epage	2327	en