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Dynamical properties of the slithering-snake algorithm: A numerical test of the activated-reptation hypothesis

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Correlations in the motion of reptating polymers in a melt are investigated by means of Monte Carlo simulations of the three-dimensional slithering-snake version of the bond-fluctuation model. Surprisingly, the slithering-snake dynamics becomes inconsistent with classical reptation predictions at high chain overlap (created either by chain length N or by the volume fraction φ of occupied lattice sites), where the relaxation times increase much faster than expected. This is due to the anomalous curvilinear diffusion in a finite time window whose upper bound (N) is set by the density of chain ends φ/N. Density fluctuations created by passing chain ends allow a reference polymer to break out of the local cage of immobile obstacles created by neighboring chains. The dynamics of dense solutions of “snakes” at t is identical to that of a benchmark system where all chains but one are frozen. We demonstrate that the subdiffusive dynamical regime is caused by the slow creeping of a chain out of its correlation hole. Our results are in good qualitative agreement with the activated-reptation scheme proposed recently by Semenov and Rubinstein (Eur. Phys. J. B, 1 (1998) 87). Additionally, we briefly comment on the relevance of local relaxation pathways within a slithering-snake scheme. Our preliminary results suggest that a judicious choice of the ratio of local to slithering-snake moves is crucial to equilibrate a melt of long chains efficiently.

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Received: 18 December 2002 / Accepted: 3 April 2003 / Published online: 12 May 2003

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ID="a"e-mail: jwittmer@dpm.univ-lyon1.fr

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ID="b"Current address: University of Illinois at Urbana-Champaign.

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Mattioni, L., Wittmer, J., Baschnagel, J. et al. Dynamical properties of the slithering-snake algorithm: A numerical test of the activated-reptation hypothesis. Eur Phys J E 10, 369–385 (2003). https://doi.org/10.1140/epje/i2002-10122-1

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  • DOI: https://doi.org/10.1140/epje/i2002-10122-1

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