From atomistic simulations to slip-link models of entangled polymer melts: Hierarchical strategies for the prediction of rheological properties

Tzoumanekas, C; Theodorou, DN

dc.contributor.author	Tzoumanekas, C	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:24:26Z
dc.date.available	2014-03-01T01:24:26Z
dc.date.issued	2006	en
dc.identifier.issn	1359-0286	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17261
dc.subject	Entanglement molecular weight	en
dc.subject	Entanglement network	en
dc.subject	Mesoscopic simulations	en
dc.subject	Plateau modulus	en
dc.subject	Polymer melts	en
dc.subject	Primitive paths	en
dc.subject	Rheological properties	en
dc.subject	Slip-link models	en
dc.subject	Topological analysis	en
dc.subject	Tube model	en
dc.subject.classification	Materials Science, Multidisciplinary	en
dc.subject.classification	Physics, Applied	en
dc.subject.classification	Physics, Condensed Matter	en
dc.subject.other	Algorithms	en
dc.subject.other	Computer simulation	en
dc.subject.other	Mathematical models	en
dc.subject.other	Rheology	en
dc.subject.other	Topology	en
dc.subject.other	Entanglement molecular weight	en
dc.subject.other	Entanglement network	en
dc.subject.other	Mesoscopic simulations	en
dc.subject.other	Plateau modulus	en
dc.subject.other	Polymer melts	en
dc.subject.other	Primitive paths	en
dc.subject.other	Rheological properties	en
dc.subject.other	Slip-link models	en
dc.subject.other	Topological analysis	en
dc.subject.other	Tube models	en
dc.subject.other	Organic polymers	en
dc.title	From atomistic simulations to slip-link models of entangled polymer melts: Hierarchical strategies for the prediction of rheological properties	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.cossms.2006.11.003	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.cossms.2006.11.003	en
heal.language	English	en
heal.publicationDate	2006	en
heal.abstract	Chain entanglements are thought to govern the rheology of long-chain polymer melts and the large-deformation properties of solid polymers. Although they have been invoked in tube and slip-link theories of polymer dynamics, their precise definition and their direct experimental observation have been elusive. Recently, algorithms enabling the full equilibration of long-chain polymer melt models on all length scales opened up the way to the detection and identification of entanglements by computer simulation, using topological reduction of configurations or dynamical analysis of simulation trajectories. After a reference to the tube model and to coarse-graining strategies for simulating polymers, this brief review discusses slip-link models that have been developed for the mesoscopic analysis and simulation of theological properties of polymer melts. It then presents algorithms for the reduction of model melt configurations sampled in the course of atomistic or coarse-grained molecular simulations to networks of entanglements comparable to those invoked in slip-link models. Estimates of the molar mass between entanglements and of the Kuhn length of primitive paths obtained through topological analysis and through dynamical analyses of simulation trajectories are compared against experimental evidence. Statistical descriptors are then developed for the entanglement network structure, as obtained by simulation. Entanglement analysis is shown to be an important missing link in quantitatively relating the detailed chemical constitution of polymers to their theological and large-scale deformation properties through a hierarchy of atomistic, coarse-grained, and mesoscopic slip-link model simulations. (c) 2006 Elsevier Ltd. All rights reserved.	en
heal.publisher	PERGAMON-ELSEVIER SCIENCE LTD	en
heal.journalName	Current Opinion in Solid State and Materials Science	en
dc.identifier.doi	10.1016/j.cossms.2006.11.003	en
dc.identifier.isi	ISI:000244925500003	en
dc.identifier.volume	10	en
dc.identifier.issue	2	en
dc.identifier.spage	61	en
dc.identifier.epage	72	en