Atomistic simulations of vinyl polymers

作者：Soldera Armand^*

来源：Molecular Simulation, 2012, 38(8-9): 762-771.

DOI：10.1080/08927022.2012.677536

• tacticity
• glass transition
• mechanical equilibrium
• amorphous polymers
• crystal polymers

Vinyl polymers offer the particularity that small modifications in their microscopic structures can lead to drastic effects at the macroscopic level. Full-atomistic simulations are thus genuinely invaluable for probing the results of such variations in backbone architectures, alternations of side chains and so on. However, the link between the microscale and the macroscale is not straightforward, and as a consequence, establishing multi-scale relationships requires great care. In this article, we review our atomistic simulation studies of vinyl polymers by focusing on the approach that we have developed in recent years in order to justify any ensuing analyses and interpretations. We first examine how to achieve mechanical equilibrium and cubic symmetry for the initial amorphous configurations of polymers. The reproducibility of the simulation results and their linear correlations with experimental data are two essential criteria for corroborating the validity of our method. Different vinyl architectures are then explored, and we demonstrate correlations of the simulation outcomes with existing theories. The crystalline contribution was also similarly studied, and the data provided evidence for the appropriateness of our approach. Our methods have validated their power to capture the effects of any local phenomena and their potential consequences in the macroscopic realm of these materials.

• 出版日期2012