Physics – Condensed Matter – Statistical Mechanics
Scientific paper
1997-10-14
Physics
Condensed Matter
Statistical Mechanics
20 pages, Latex, postscript snapshots and mpegs available at http://www.cond-mat.physik.uni-mainz.de/~benneman/Visualisation.h
Scientific paper
10.1103/PhysRevE.57.843
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid on a careful equilibration of the dense polymer melt at all studied temperatures. Our model introduces competing length scales in the interaction to prevent any cristallisation tendency. In this first manuscript we we analyse the structural properties as a function of temperature and the long alpha-relaxation behaviour as observed in the dynamic structure factor and the self-diffusion of the polymer chains. The relaxation can be consistently analysed in terms of the mode coupling theory (MCT) of the glass transition. The mode coupling critical temperature and the exponent gamma, defining the power law divergence of the alpha-relaxation timescale both depend on the thermodynamic ensemble employed in the simulation.
Bennemann Christoph
Binder Kurt
Duenweg Burkhard
Paul Wolfgang
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