1997/10/14 by C. Bennemann, Christoph Bennemann, W. Paul +5 · 6 citations
Engineering · Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #Polymer crystallization and properties #cond-mat.stat-mech
paper · pdf · doi:10.1103/physreve.57.843
20 pages, Latex, postscript snapshots and mpegs available at http://www.cond-mat.physik.uni-mainz.de/~benneman/Visualisation.html email: [email protected]
arxiv created 1997/10/14 · openalex publication_date 1998/01/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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 crystallization tendency. In this first manuscript we analyze the structural properties as a function of temperature and the long time or \ensuremathα-relaxation behavior as observed in the dynamic structure factor and the self-diffusion of the polymer chains. The \ensuremathα relaxation can be consistently analyzed in terms of the mode coupling theory of the glass transition. The mode coupling critical temperature Tc, and the exponent \ensuremathγ defining the power law divergence of the \ensuremathα-relaxation time scale, both depend on the thermodynamic ensemble employed in the simulation.