Hierarchical modeling of amorphous polymers

Theodorou, DN

dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T02:43:21Z
dc.date.available	2014-03-01T02:43:21Z
dc.date.issued	2005	en
dc.identifier.issn	0010-4655	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/31356
dc.subject	Monte Carlo simulation	en
dc.subject	Multiscale modeling	en
dc.subject	Physical properties of polymers	en
dc.subject	Self-adhesive materials	en
dc.subject	Self-consistent field theory	en
dc.subject.classification	Computer Science, Interdisciplinary Applications	en
dc.subject.classification	Physics, Mathematical	en
dc.subject.other	Algorithms	en
dc.subject.other	Amorphous materials	en
dc.subject.other	Block copolymers	en
dc.subject.other	Computational methods	en
dc.subject.other	Computer simulation	en
dc.subject.other	Elasticity	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Rheology	en
dc.subject.other	Thermoanalysis	en
dc.subject.other	Multiscale modeling	en
dc.subject.other	Physical properties of polymers	en
dc.subject.other	Self-adhesive materials	en
dc.subject.other	Self-consistent field theory	en
dc.subject.other	Organic polymers	en
dc.title	Hierarchical modeling of amorphous polymers	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1016/j.cpc.2005.03.020	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.cpc.2005.03.020	en
heal.language	English	en
heal.publicationDate	2005	en
heal.abstract	The development of computational methods for predicting thermal, mechanical, and rheological properties of polymers from chemical constitution calls for hierarchical strategies, capable of addressing the broad spectra of length and time scales governing the behavior of these materials. This paper reviews two recently developed strategies that appear particularly promising: (a) use of connectivity-altering Monte Carlo algorithms for rapid equilibration of atomistic models of long-chain polymer systems, calculation of their conformational, packing and volumetric properties, and assessment of their entanglement structure; (b) self-consistent field calculations of morphology development in complex systems containing block copolymers, coupled with rubber elasticity theory for the prediction of the stress-strain behavior of these systems. How connections can be established between the atomistic, mesoscopic (entanglement network) and macroscopic (continuum) descriptions is discussed. (c) 2005 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Computer Physics Communications	en
dc.identifier.doi	10.1016/j.cpc.2005.03.020	en
dc.identifier.isi	ISI:000230528100019	en
dc.identifier.volume	169	en
dc.identifier.issue	1-3	en
dc.identifier.spage	82	en
dc.identifier.epage	88	en