J. Phys. II France
Volume 5, Numéro 7, July 1995
Page(s) 1035 - 1052
DOI: 10.1051/jp2:1995228
J. Phys. II France 5 (1995) 1035-1052

Monte-Carlo Simulation of 3-Dimensional Glassy Polymer Melts: Reptation Versus Single Monomer Dynamics

M. Wolfgardt, J. Baschnagel and K. Binder

Institut für Physik, Johannes-Gutenberg Universität, 55099 Mainz, Germany

(Received 30 December 1994, accepted 16 March 1995)

A polymer melt is simulated at finite temperature by the Monte-Carlo method. We use a coarse-grained model for the polymer system, the bond-fluctuation model. Static properties of the melt can be obtained by generating configurations not with single-monomer-dynamics which moves individual monomers locally, but reptation-dynamics which allows collective motion of the chains. This algorithm can produce equilibrated configurations much faster. It is demonstrated that static properties do not differ from those obtained by single-monomer-dynamics. Values of the radius of gyration, the mean square bond length and similar quantities for different temperatures and densities are presented.

© Les Editions de Physique 1995