Towards first-principles modelling of the mechanical properties of oriented poly(ethylene terephthalate)

Authors
Zhou, J Nicholson, TM Davies, GR Ward, IM
Citation
J. Zhou et al., Towards first-principles modelling of the mechanical properties of oriented poly(ethylene terephthalate), COMP TH POL, 10(1-2), 2000, pp. 43-51
Citations number
19
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
ISSN journal
10893156 → ACNP
Volume
10
Issue
1-2
Year of publication
2000
Pages
43 - 51
Database
ISI
SICI code
1089-3156(2000)10:1-2<43:TFMOTM>2.0.ZU;2-1
Abstract
This paper presents a procedure for simulating the anisotropic small-strain mechanical properties of oriented amorphous poly(ethylene terephthalate) ( PET) starting from an atomistic level. A technique for producing oriented a morphous simulation cells of glassy PET has been developed and closely exam ined against related structural and property measurement data. The simulate d elastic constants of these cells, derived by energy minimisation and mole cular dynamics strain fluctuation methods, show encouraging agreement with experimental data. (C) 2000 Elsevier Science Ltd. All rights reserved.