Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system

Vogiatzis, GG; Voyiatzis, E; Theodorou, DN

dc.contributor.author	Vogiatzis, GG	en
dc.contributor.author	Voyiatzis, E	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T02:47:25Z
dc.date.available	2014-03-01T02:47:25Z
dc.date.issued	2011	en
dc.identifier.issn	0014-3057	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/33131
dc.subject	Athermal all-polystyrene nanocomposite system	en
dc.subject	Coarse graining	en
dc.subject	Cross-linked nanoparticles	en
dc.subject	Monte Carlo simulation	en
dc.subject.classification	Polymer Science	en
dc.subject.other	A-thermal	en
dc.subject.other	Coarse grained models	en
dc.subject.other	Coarse Graining	en
dc.subject.other	Coarse-grained	en
dc.subject.other	Cross-linked nanoparticles	en
dc.subject.other	Cross-linked polystyrene	en
dc.subject.other	Depletion-layer thickness	en
dc.subject.other	Dispersed particle	en
dc.subject.other	Intrinsic shape	en
dc.subject.other	Local structure	en
dc.subject.other	matrix	en
dc.subject.other	Moments of inertia	en
dc.subject.other	Monte Carlo sampling	en
dc.subject.other	Monte Carlo Simulation	en
dc.subject.other	Nanocomposite systems	en
dc.subject.other	Nanoparticle surface	en
dc.subject.other	Particle display	en
dc.subject.other	Polymer chains	en
dc.subject.other	Polymer densities	en
dc.subject.other	Polymeric matrices	en
dc.subject.other	Polystyrene matrix	en
dc.subject.other	Polystyrene nanocomposites	en
dc.subject.other	Random Walk	en
dc.subject.other	Saddle-point approximation	en
dc.subject.other	Self consistent field theory	en
dc.subject.other	Three dimensional systems	en
dc.subject.other	Computer simulation	en
dc.subject.other	Filled polymers	en
dc.subject.other	Hamiltonians	en
dc.subject.other	Nanocomposites	en
dc.subject.other	Nanoparticles	en
dc.subject.other	Polystyrenes	en
dc.subject.other	Monte Carlo methods	en
dc.title	Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1016/j.eurpolymj.2010.09.017	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.eurpolymj.2010.09.017	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as random walks and the system is described through a coarse grained Hamiltonian. This approach is related to self-consistent-field theory but does not invoke a saddle point approximation and is suitable for treating large three-dimensional systems. The local structure of the polymer matrix in the vicinity of the nanoparticles is found to be different in many ways from that of the corresponding bulk, both at the segment and the chain level. The local polymer density profile near to the particle displays a maximum and the bonds develop considerable orientation parallel to the nanoparticle surface. The depletion layer thickness is also analyzed. The chains orient with their longest dimension parallel to the surface of the particles. Their intrinsic shape, as characterized by spans and principal moments of inertia, is found to be a strong function of position relative to the interface. The dispersion of many nanoparticles in the polymeric matrix leads to extension of the chains when their size is similar to the radius of the dispersed particles. (C) 2010 Elsevier Ltd. All rights reserved.	en
heal.publisher	PERGAMON-ELSEVIER SCIENCE LTD	en
heal.journalName	European Polymer Journal	en
dc.identifier.doi	10.1016/j.eurpolymj.2010.09.017	en
dc.identifier.isi	ISI:000289818100027	en
dc.identifier.volume	47	en
dc.identifier.issue	4	en
dc.identifier.spage	699	en
dc.identifier.epage	712	en