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

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

GIUNTOLI, ANDREA
Membro del Collaboration Group
;
BERNINI, SEBASTIANO
Membro del Collaboration Group
;
LEPORINI, DINO
Membro del Collaboration Group
2016

Abstract

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
Giuntoli, Andrea; Bernini, Sebastiano; Leporini, Dino
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/809011
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