Talk
Friday, March 1st, 2013
- Speaker
- Vlassis Mavrantzas
- Affiliation
- Dept. of Chemical Engineering, University of Patras
- Title
- Interfacing molecular simulations with theories of polymer dynamics: the case of entangled polymer melts and polymer rings
- Location
- Department of Physics Bldg., Voutes, 3rd floor Seminar Room
- Time
- 16:00
- Language
- English
- Abstract
- Recent advances in the field of computational polymer science have made it possible to study dynamics of polymer melts at a variety of length and time scales. In particular, the development of contour length reduction techniques has opened the way to analyzing the topological state of entangled melts at the level of primitive paths (PPs) and thus to interface the outcome of atomistic-level simulations with modern tube model versions of the reptation theory. This, furthermore, has opened the way to exploring the dynamics of entanglements under flow or to studying the dynamics of even more complex systems such as polymer rings that lack chain ends. In our talk we will discuss the new computational developments in the field and they can be used to advance and improve our current understanding of polymer melt viscoelasticity. We will emphasize in particular the opportunity opened today to bring together three different approaches to polymer dynamics (in addition to acquiring reliable experimental data): atomistic simulations, mesoscopic entanglement networks, and modern tube models for the reliable description of the viscoelastic behavior for many polymer architectures and compositions (linear, non-linear or branched, ring, bidisperse systems etc.).