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Monte Carlo simulations of polymer dynamics: Recent advances

1997; Wiley; Volume: 35; Issue: 1 Linguagem: Inglês

10.1002/(sici)1099-0488(19970115)35

1099-0488

Kurt Binder, Wolfgang Paul,

Theoretical and Computational Physics

A brief review is given of applications of Monte Carlo simulations to study the dynamical properties of coarse-grained models of polymer melts, emphasizing the crossover from the Rouse model toward reptation, and the glass transition. The extent to which Monte Carlo algorithms can mimic the actual chain dynamics is critically examined, and the need for the use of coarse-grained rather than fully atomistic models for such simulations is explained. It is shown that various lattice and continuum models yield qualitatively similar results, and the behavior agrees with the findings of corresponding molecular dynamics simulations and experiments, where available. It is argued that these simulations significantly enhance our understanding of the theoretical concepts on the dynamics of dense macromolecular systems. © 1997 John Wiley & Sons, Inc.