Thermally Induced Phase Transition of Crystalline Syndiotactic Polystyrene Studied by Molecular Dynamics Simulation

The structural phase transition between the polymorphs of syndiotactic polystyrene has been studied by means of molecular dynamics simulation. It was found that the initial δ_e form of the crystal structure was completely transformed into the γ form by thermal treatment. Not only the crystal structure but also the transition path are investigated at the molecular level for the first time.