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A Monte Carlo Study Of The Glass Transition In Three-dimensional Polymer Melts

M. Wittkop, Th. Hölzl, S. Kreitmeier, D. Göritz
Published 1996 · Materials Science

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Abstract The glass transition of densely packed linear polymer chains has been investigated by means of the three-dimensional bond-fluctuation model including van der Waals interaction and bond-length potential. The computer simulations presented here are based on different chain-lengths, cooling rates, and a wide range of temperatures. All monitored static and dynamic properties of the polymer melt change distinctly at one characteristic temperature, identified as Tg. Variations of the chain-length from 50 up to 200 monomers per chain yield nearly identical behavior, while an increase of the cooling rate from ΓQ = 2.7 × 10−8 MCS−1 (Monte Carlo steps) to infinity causes pronounced differences below Tg both in static and dynamic properties.
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