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Toward a Cohesive Theory of Polymerization Volume Change, 1

✍ Scribed by Andrew J. Holder; Kathleen V. Kilway; James E. Code; Gregory J. Giese; DeAnna M. Travis; Jamie E. Fleckenstein; Kathleen R. Marzluf; Robert C. Clevenger; Heather L. Vastlik; J. David Eick; Cecil C. Chappelow

Publisher: John Wiley and Sons
Year: 2005
Tongue: English
Weight: 157 KB
Volume: 14
Category: Article
ISSN: 1022-1344
DOI: 10.1002/mats.200400065

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Summary: Rational design of polymer‐based composites must include an understanding of how and why polymerization volume change occurs. Computational chemistry methods offer significant leverage in such processes. An obstacle to their use has been the meager amount of systematic volume change data collected under the same conditions and using the same methods. This work provides volume change data for eight oxiranes using the mercury dilatometry method. Densities of pure monomers are often unknown for newly synthesized compounds, but are required for the correction of the composite to monomer volume change. The densities have been estimated here by the application of a newly‐developed quantum mechanically‐based quantitative structure property relationship (QMQSPR). This computational chemistry model can be used to estimate densities of a large array of organic compounds with sufficient accuracy for most routine purposes. These results are presented herein.

Correspondence between experimental and QMQSPR calculated results for densities.

imageCorrespondence between experimental and QMQSPR calculated results for densities.

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