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  • Title: Intramolecular caging in polybutadiene due to rotational barriers.
    Author: Krushev S, Paul W.
    Journal: Phys Rev E Stat Nonlin Soft Matter Phys; 2003 Feb; 67(2 Pt 1):021806. PubMed ID: 12636707.
    Abstract:
    We present molecular dynamics simulations of a chemically realistic model of 1,4-polybutadiene and a freely rotating chain model derived from the first model by neglecting all dihedral potentials. We show that the presence of energy barriers hindering dihedral rotation leads to an intermediate plateau regime in the tagged particle mean-squared displacement reminiscent of the cage effect underlying the mode-coupling description of the liquid-glass transition. This intramolecular caging, however, occurs already at temperatures well above the glass transition regime. Because of its different physical origin, it also does not comply with the theoretical predictions of the mode-coupling theory. Consequences for the applicability of the mode-coupling theory to the glass transition in polymer melts are discussed.
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