Vagelis Hamandaris1, Dirk Reith2, Nico F.A. van der Vegt1, and Kurt Kremer1. (1) Max-Planck Institute for Polymer Research, Ackermannweg 10, Mainz, Germany, (2) Computational Chemical Engineering Group, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, Sankt Augustin, Germany
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.
Web Page:
www.mpip-mainz.mpg.de/~krekeler/multiscale/vagelis.php