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Effect of the Molar Volume on the Elastic Properties of Vinylic Polymers: A Static Molecular Modeling Approach

✍ Scribed by Noureddine Metatla; Armand Soldera

Publisher: John Wiley and Sons
Year: 2011
Tongue: English
Weight: 375 KB
Volume: 20
Category: Article
ISSN: 1022-1344
DOI: 10.1002/mats.201000088

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✦ Synopsis

Abstract

The effect of the molar volume on the mechanical properties of three polymers is computed using molecular mechanics. It is demonstrated that elastic properties significantly depend on the molar volume. To be reproducible they must be determined for a series of “stable” glassy configurations for which the potential energy is minimized not only according to the coordinates but also to the molar volume. If these conditions are not fulfilled, a great disparity in values between experiment and simulation is observed. The procedure is first applied to PVC. It is then argued that coherent results stemming from the application of this approach to both tacticities of PMMA justifies its application toward other polymers. magnified image

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