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1 TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

1 2019

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Mechanical and Structural Properties of Poly(Phenylethylene) Systems: a Preliminary Study

Farrugia Zachary, Grima Joseph N.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2019

Vol. 23, No 3

269--301

The structural and mechanical properties of various types of poly(phenylacetylene) crystalline networked polymers which stack in the third direction in a graphite-like manner have been the subject of extensive research over the past few years. These studies have suggested that depending on the particular manner of substitution of the phenyls, it is possible to achieve some very interesting mechanical properties, which include, in some cases, negative Poisson's ratio (NPR) andór negative linear compressibility (NLC). The current study investigated how alternatives to these systems can be designed, and specifically tailor-made to exhibit desirable anomalous properties, such as NPR and NLC, through the replacement of the acetylene chains with ethylene chains, so as to produce the poly(phenylethylene) equivalents. Using force field-based simulations, via the use of the polymer consistent force-field (PCFF) it was noted that, to a first approximation, these systems mirror some of the analogous properties exhibited by their poly(phenylacetylene) counterparts. In particular, poly(phenylethylene) systems built from 1234- and 1245-substituted phenyls exhibited negative Poisson's ratios, with the latter also exhibiting negative linear compressibility. This anomalous behaviour, mirrors, to some extent, that exhibited by their poly(phenylacetylene) counterparts, albeit some differences were noted, such as a reduction in the degrees of auxeticity. It was also noted that the poly(phenylethylene) systems modelled here tend to stack in the third direction, in a different manner than their poly(phenylacetylene) analogues, which difference is likely to be the factor for such reduction in auxeticity.