Computer Simulations for Polymer Dynamics

  • K. Kremer
  • G. S. Grest
  • B. Dünweg
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 53)


In this paper we review recent work on the dynamics of polymeric systems using computer simulation methods. For a two-dimensional polymer melt, we show that the chains segregate and the dynamics can be described very well by the Rouse model. This simulation was carried out using the bond fluctuation Monte Carlo method. For three-dimensional (3d) melts and for the study of hydrodynamic effects, we use a molecular dynamics simulation. For 3d melts our results strongly support the concept of reptation. A detailed comparison to experiment shows that we can predict the time and length scales for the onset of reptation for a variety of polymeric liquids. For a single chain, we find the expected hydrodynamic scaling for the mean square displacement and dynamic scattering function.


Monte Carlo Diffusion Constant Hydrodynamic Interaction Heat Bath Persistence Length 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag Berlin Heidelberg 1991

Authors and Affiliations

  • K. Kremer
    • 1
  • G. S. Grest
    • 2
  • B. Dünweg
    • 3
  1. 1.Institut für Festkörperforschung, Forschungszentrum JülichJülichFed. Rep. of Germany
  2. 2.Corporate Research Science LaboratoriesExxon Research and Engineering CompanyAnnandaleUSA
  3. 3.Institut fur PhysikUniversität MainzMainzFed. Rep. of Germany

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