(543a) Structural and Dynamical Properties of Polystyrene Determined by Coarse-Graining MD Simulations

Reith, D., Fraunhofer Institute for Algorithms and Scientific Computing (SCAI)
Kremer, K., Max Planck Institute for Polymer Research
Hamandaris, V., Max-Planck Institute for Polymer Research
Van der Vegt, N. F., Max-Planck Institute for Polymer Research

We present results from a detailed study of a new, optimized coarse-grained (CG) model of polystyrene (PS) and compare it with a recently published one (Harmandaris et al., Macromolecules 2006, 39, 6708). We will explain in detail, what led us to a different mapping scheme and put that into the general framework, with special emphasis on the aspect of time mapping. The new model is tested against the structural and dynamic properties of PS, resulting from atomistic simulations. We will show, in what respect and why the new model is superior to the old one. Furtherly, we include results for the behaviour of the model under different thermodynamic conditions and for different tacticities.