No matter what the type of crystal is, it is now well known that its final structure is highly affected by the nucleation process. Moreover, polymorphism is of high relevance for the investigation of physical properties within any system. However, this process being considered a rare event, it is somewhat complicated to investigate its thermodynamic properties. Using molecular dynamics simulations, we show the importance of the thermodynamic conditions under which the nucleation takes place. As the metastable system undergoes nucleation to reach a more stable phase, its structural aspect, such as different polymorphs, is monitored through order parameters. In addition, throughout the nucleation, Gibbs free energy is computed in order to assess the stability of the system and to improve our understanding of phase diagram, particularly close to the melting point.

Understanding the nucleation process through molecular dynamics

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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