Berlin 2018 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 70: Crystallization, Nucleation and Self-Assembly II
CPP 70.6: Talk
Thursday, March 15, 2018, 16:45–17:00, C 230
Polymorphism of syndiotactic polystyrene crystals studied by coarse-grained and atomistic simulations — •Chan Liu1, Christine Peter2, Kurt Kremer1, and Tristan Bereau1 — 1Max Planck Institute for Polymer Research, 55128 Mainz, Germany — 2Theoretical Chemistry, University of Konstanz, Konstanz, Germany
Syndiotactic polystyrene (sPS) has attracted both academic and industrial attention because of its complex polymorphic behavior upon crystallization. However, computational modeling of polymer crystallization is a challenging task because these processes are slow on the molecular time scale. From a combination of Coarse-grained (CG) modeling and Replica Exchange Molecular Dynamics (REMD), we study for the first time polymorphism of polymer crystals from simulations. In our work, we show that the CG model is capable to reproduce sPS crystallization at a transition temperature in good agreement with atomistic simulations. Main (alpha and beta) polymorphs found in annealing experiments occur in both atomistic and CG simulations. The CG model allows us to efficiently characterize polymorphism at a large scale.