Berlin 2005 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 29: POSTER: Polymer physics

CPP 29.43: Poster

Dienstag, 8. März 2005, 16:30–18:30, Poster TU D

Influence of Angular Potentials on the Crystallization of Model Polymer Chains — •Hendrik Meyer, Thomas Vettorel, and Jörg Baschnagel — CNRS, Institut Charles Sadron, 67083 Strasbourg, France

A simplified polymer model appeared to be extremely efficient for the study of polymer crystallization in molecular dynamics simulations [1]. Our model goes one step further than usual united-atom models and resumes all atoms of a monomer into one sphere. We present here the influence of different simulation parameters, and in particular of the angular potential.

We characterized the melt at a reference temperature and looked for correlations with the crystallization temperature determined during continuous cooling. For most quantities as persistence length, radius of gyration or relaxation times, no trivial correlation can be found, except for the fraction of stretched tt conformations in the melt: the higher this fraction, the easier is the crystallization and thus the higher the temperature where ordering starts.

[1] H. Meyer and F. Müller-Plathe, J. Chem. Phys. 115 (2001) 7807; Macromolecules 35 (2002) 1241.