Understanding and predicting structure-property relations in polymeric materials through molecular simulations

Theodorou, DN

dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T02:43:00Z
dc.date.available	2014-03-01T02:43:00Z
dc.date.issued	2004	en
dc.identifier.issn	0026-8976	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/31185
dc.subject	Molecular Simulation	en
dc.subject	Structural Properties	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Algorithms	en
dc.subject.other	Computer simulation	en
dc.subject.other	Crystalline materials	en
dc.subject.other	Deformation	en
dc.subject.other	Fracture	en
dc.subject.other	Gyrators	en
dc.subject.other	Macromolecules	en
dc.subject.other	Molecular weight	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Polymers	en
dc.subject.other	Rheology	en
dc.subject.other	Solubility	en
dc.subject.other	Thermodynamic properties	en
dc.subject.other	Viscoelasticity	en
dc.subject.other	Atomistic algorithms	en
dc.subject.other	Entanglement networks	en
dc.subject.other	Molecular simulations	en
dc.subject.other	Torsional energy barriers	en
dc.subject.other	Molecular dynamics	en
dc.title	Understanding and predicting structure-property relations in polymeric materials through molecular simulations	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1080/00268970310001640085	en
heal.identifier.secondary	http://dx.doi.org/10.1080/00268970310001640085	en
heal.language	English	en
heal.publicationDate	2004	en
heal.abstract	The development of computational methods for predicting thermal, mechanical and rheological properties of polymers from chemical constitution calls for hierarchical strategies, which are capable of addressing the broad spectra of length and time scales governing the behaviour of these materials. This paper reviews three 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 and calculation of their structural and thermodynamic properties; (b) mapping of molecular dynamics trajectories onto the Rouse and reptation models for the prediction of linear viscoelastic properties; (c) kinetic Monte Carlo simulations of large network specimens, generated on the basis of self-consistent field theoretical analysis, for tracking large-scale deformation and fracture of polymer-polymer interfaces. How connections can be established between the atomistic, mesoscopic (entanglement network) and macroscopic (continuum) descriptions is discussed. Validations of the simulation results against experiment are presented and questions pertaining to materials design are addressed.	en
heal.publisher	TAYLOR & FRANCIS LTD	en
heal.journalName	Molecular Physics	en
dc.identifier.doi	10.1080/00268970310001640085	en
dc.identifier.isi	ISI:000220893900003	en
dc.identifier.volume	102	en
dc.identifier.issue	2 PART I	en
dc.identifier.spage	147	en
dc.identifier.epage	166	en