Structural and Dynamical Properties of Polystyrene Determined by Coarse-Graining MD Simulations
- 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.
| Document Type: | Conference Object |
|---|---|
| Language: | English |
| Author: | Vagelis Hamandaris, Dirk Reith, Nico FA van der Vegt, Kurt Kremer |
| Parent Title (English): | The 2007 Annual Meeting, Salt Lake City, UT |
| Date of first publication: | 2007/11/08 |
| Dewey Decimal Classification (DDC): | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
| Entry in this database: | 2015/11/27 |
