Bond disorder, frustration and polymorphism in the spontaneous crystallization of a polymer melt

A Giuntoli and S Bernini and D Leporini, JOURNAL OF NON-CRYSTALLINE SOLIDS, 453, 88-93 (2016).

DOI: 10.1016/j.jnoncrysol.2016.09.029

The isothermal, isobaric spontaneous crystallization of a supercooled polymer melt is investigated by molecular-dynamics simulation of an ensemble of fully-flexible linear chains. Frustration is introduced via two incommensurate length scales set by the bond length and the position of the minimum of the non-bonding potential. Marked polymorphism with considerable bond disorder, distortions of both the local packing and the global monomer arrangements is observed. The analyses in terms of: i) orientational order parameters characterizing the global and the local order and ii) the angular distribution of the next-nearest neighbors of a Monomer reach the conclusion that the polymorphs are arranged in distorted Bcc-like lattices. (C) 2016 Elsevier B.V. All rights reserved.

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