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Developing predictive models for polycyanurates through a comparative study of molecular simulation and empirical thermo-mechanical data

Hamerton, I, Howlin, BJ, Klewpatinond, P, Shortley, HJ and Takeda, S (2006) Developing predictive models for polycyanurates through a comparative study of molecular simulation and empirical thermo-mechanical data POLYMER, 47 (2). 690 - 698. ISSN 0032-3861

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Abstract

Using a parameter set (RDA-DR2.21_Inv) previously published by our group, both the atom-to-atom connectivities and geometries and the physical and mechanical properties of poly[bis-4-(4-cyanatophenoxy)phenyl sulphone] have been simulated with remarkable accuracy. Molecular dynamics simulation, carried out on the polymer structure at a variety of experimental temperatures, yields a transition temperature of ca. 510– 520 K, which can be equated with the empirical glass transition temperature (Tg) for the polycyanurate. The same dicyanate was prepared experimentally and characterised using dynamic mechanical analysis (yielding an empirical Tg of ca. 519 K) and thermo-mechanical analysis (yielding an empirical Tg of 508–528 K). The effect of incomplete cure of the monomer or development of structural defects in the network on the thermo-mechanical properties is also examined using molecular simulation.

Item Type: Article
Additional Information: NOTICE: this is the author’s version of a work that was accepted for publication in Polymer. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Polymer, 47(2), January 2006 2011, DOI 10.1016/j.polymer.2005.11.082.
Uncontrolled Keywords: Science & Technology, Physical Sciences, Polymer Science, cyanates, molecular modelling, glass transition, 4 PHENYLENE RINGS, DYNAMICS SIMULATIONS, GLASS-TRANSITION, POLYMERIZATION, SYSTEMS, DICYANATE, MONOMERS, POLYMERS, BLENDS
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Divisions: Faculty of Engineering and Physical Sciences > Chemistry
Depositing User: Symplectic Elements
Date Deposited: 26 Mar 2012 08:03
Last Modified: 23 Sep 2013 19:20
URI: http://epubs.surrey.ac.uk/id/eprint/326440

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