Investigation of the Gibbs-Thomson law under high pressure using all- atom simulation

A Shamloo and D Rodrigue and A Soldera, POLYMER, 213, 123321 (2021).

DOI: 10.1016/j.polymer.2020.123321

Bulk processes have significant role in polymer properties, though its extensive behavior is often limited by the processes occurring at interfaces. Moreover, the processing conditions at high pressure can have an important effect on the parameters controlling the ultimate properties of materials. Molecular simulation is a perfect tool to probe this molecular level provided that the model of the studied system is appropriate. We thus need a model for which a pressure can be applied without altering the crystals. The model we propose consists in incorporating a single nanocrystal constituted of alkane chains surrounded by alkane chains. To show the appropriateness of the model, the Gibbs-Thomson law is retrieved at different pressures, delivering the melting temperatures (T-m). The accuracy in the behavior of properties such as the surface tension, and T-m, with pressure confirms that our model can reproduce the semi-crystalline system and is able to mimic an amorphous environment.

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