Molecular-Dynamics Simulation of a Glassy Polymer Melt: Rouse Model and Cage Effect

Details Molecular-Dynamics Simulation of a Glassy Polymer Melt: Rouse Model and Cage Effect Molecular-Dynamics Simulation of a Glassy Polymer Melt: Rouse Model and Cage Effect

1999-02-26

arxiv.org/abs/cond-mat/9902358v1

Physics

Condensed Matter

Soft Condensed Matter

19 pages of REVTeX, 11 ps-figures, accepted by Comp.Theo. Poly. Sci

Scientific paper

10.1007/s100510050861

We report results of molecular-dynamics simulations for a glassy polymer melt consisting of short, linear bead-spring chains. It was shown in previous work that this onset of the glassy slowing down is compatible with the predictions of the mode coupling theory. The physical process of `caging' of a monomer by its spatial neighbors leads to a distinct two step behavior in the particle mean square displacements. In this work we analyze the effects of this caging process on the Rouse description of the melt's dynamics. We show that the Rouse theory is applicable for length and time scales above the typical scales for the caging process. Futhermore, the monomer displacement is compared with simulation results for a binary Lennard-Jones mixture to point out the differences which are introduced by the connectivity of the particles.

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