Regensburg 2019 – wissenschaftliches Programm
CPP 10.5: Vortrag
Montag, 1. April 2019, 16:15–16:30, H13
Polymorphism and crystal stability of syndiotactic polystyrene from multiscale simulations — •Chan Liu, Kurt Kremer, and Tristan Bereau — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
Syndiotactic polystyrene (sPS) exhibits complex polymorphic behavior upon crystallization. Computational modeling of polymer crystallization has remained a challenging task because the relevant processes are slow on the molecular time scale. In previous work, we have found that our coarse-grained (CG) model of sPS significantly speed up the simulations, while stabilizing the main polymorphs α and β, observed experimentally. However, to study the stability of polymorphs, we require reasonably larger system and more advanced enhanced-sampling methods, such as Metadynamics. Furthermore, we rely on Markov state models to gain insight into the kinetics of interconversion between polymorphs and to verify the convergence of Metadynamics.