Hierarchical modelling of polymeric materials

Theodorou, DN

dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T11:44:45Z
dc.date.available	2014-03-01T11:44:45Z
dc.date.issued	2007	en
dc.identifier.issn	0009-2509	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/37138
dc.subject	Diffusion	en
dc.subject	Mathematical modelling	en
dc.subject	Nanostructure	en
dc.subject	Polymers	en
dc.subject	Rheology	en
dc.subject	Simulation	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Adhesives	en
dc.subject.other	Computation theory	en
dc.subject.other	Computer simulation	en
dc.subject.other	Hierarchical systems	en
dc.subject.other	Mathematical models	en
dc.subject.other	Problem solving	en
dc.subject.other	Sensitivity analysis	en
dc.subject.other	Stress-strain curves	en
dc.subject.other	Barrier properties	en
dc.subject.other	Chemical engineers	en
dc.subject.other	Molecular motion	en
dc.subject.other	Topological analysis	en
dc.subject.other	Polymers	en
dc.subject.other	Adhesives	en
dc.subject.other	Computation theory	en
dc.subject.other	Computer simulation	en
dc.subject.other	Hierarchical systems	en
dc.subject.other	Mathematical models	en
dc.subject.other	Polymers	en
dc.subject.other	Problem solving	en
dc.subject.other	Sensitivity analysis	en
dc.subject.other	Stress-strain curves	en
dc.title	Hierarchical modelling of polymeric materials	en
heal.type	other	en
heal.identifier.primary	10.1016/j.ces.2007.04.048	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.ces.2007.04.048	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	Within the last 20 years, computer simulations of materials have evolved from an academic curiosity to a predictive tool for addressing structure-property-processing-performance relations that are critical to the design of new products and processes. Chemical engineers, with their problem-oriented thinking and their systems approach, have played a significant role in this development. The computational prediction of physical properties is particularly challenging for polymeric materials, because of the extremely broad spectra of length and time scales governing structure and molecular motion in these materials. This challenge can only be met through the development of hierarchical analysis and simulation strategies encompassing many interconnected levels, each level addressing phenomena over a specific window of time and length scales. In this paper we will briefly discuss the fundamental underpinnings and example applications of new methods and algorithms for the hierarchical modelling of polymers. Questions to be addressed include: How can one equilibrate atomistic models of long-chain polymer melts at all length scales and thereby predict thermodynamic and conformational properties reliably? How can one quantify the structure of entanglement networks present in these melts through topological analysis and relate it to rheological properties? Are there ways to predict the microphase-separated morphology and stress-strain behaviour of multicomponent block copolymer-based materials, such as pressure sensitive adhesives? Is it possible to anticipate changes in the barrier properties of glassy amorphous polymers used in packaging applications as a consequence of modifications in the chemical constitution of chains? (C) 2007 Elsevier Ltd. All rights reserved.	en
heal.publisher	PERGAMON-ELSEVIER SCIENCE LTD	en
heal.journalName	Chemical Engineering Science	en
dc.identifier.doi	10.1016/j.ces.2007.04.048	en
dc.identifier.isi	ISI:000250670300001	en
dc.identifier.volume	62	en
dc.identifier.issue	21	en
dc.identifier.spage	5697	en
dc.identifier.epage	5714	en