Berlin 2008 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 34: POSTERS Polymerphysics

CPP 34.46: Poster

Donnerstag, 28. Februar 2008, 17:00–19:30, Poster A

Structure and dynamics of coarse grained polystyrene melts — •Dominik Fritz¹, Vagelis A. Harmandaris¹, Dirk Reith², Nico F. A. van der Vegt¹, and Kurt Kremer¹ — ¹Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany — ²Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen, Schloss Birlinghoven, 53754 St. Augustin, Germany

Polymers show characteristic properties in a wide range of time scales. To access longer time scales in simulations, purely atomistic simulations are far too expensive to perform. The mesoscopic description of polymers allows to exceed the computational limitations of atomistic simulations. Following a systematic procedure one coarse grains atomistic polymer models into mesoscopic models, which cover time scales larger by several orders of magnitude. By reinserting details into systems, simulated with the mesoscopic model, we get well-equilibrated atomistic systems of high molecular weight.

In this contribution, we study coarse grained models of atactic polystyrene and compare its static and dynamic properties to atomistic simulation data. While static properties are used to develop coarse grained force fields, we look especially at aspects of the time scales in atomistic and mesoscopic simulations. We investigate mapping factors between dynamic properties, e.g. diffusion constants, in atomistic and mesoscopic melt simulations and their dependence on chain length.