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Detailed Modeling of Structure and Deformation of Glassy Polymers

Published online by Cambridge University Press:  26 February 2011

Doros N. Theodorou ,
Peter J. Ludovice  and
Ulrich W. Suter
Doros N. Theodorou
Affiliation:
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 Current address: Department of Chemical Engineering, University of California, Berkeley, CA 94720-9989
Peter J. Ludovice
Affiliation:
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139
Ulrich W. Suter
Affiliation:
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139
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The molecular structure of macromolecules determines to a very large extent the macroscopic properties of the polymers they make up, and delimits what variations in properties can potentially be effected by processing. It is, therefore, important to understand and to be able to reliably predict the relevant properties of polymers and the limits of these properties upon treatment from the knowledge of the molecular structure of the constituent chains. For many properties of amorphous polymeric glasses correlations have been introduced in the last decades; some of them have been very useful [1–3], but they lack basic understanding of the processes and mechanisms operative in the generation of the properties in question. Their application is, by definition, limited to interpolation in that part of “chemical structure space” used as basis for the correlation. Prediction implies the power of extrapolation and, consequently, some use of first-principle methods. Remarkably little such work [1, 4–6] has been done to date on amorphous polymeric glasses. We have recently begun to investigate the atomistic-level modeling of structure and properties of amorphous, “fully relaxed” polymeric glasses [7–9].

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 79: Symposium F – Scattering, Deformation and Fracture in Polymers , 1986 , 387
Copyright
Copyright © Materials Research Society 1987

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