Details

Autor(en) / Beteiligte

• Giuntoli, A.
• Bernini, S.
• Leporini, D.

Titel

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

Ist Teil von

• Journal of non-crystalline solids, 2016-12, Vol.453, p.88-93

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2016

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. •A Molecular-Dynamics simulation of a polymer melt of linear chains is performed.•Isothermal, isobaric spontaneous crystallization is investigated.•Frustration is introduced via two incommensurate length scales.•Polymorphism with bond disorder and distorted local and global order is observed.•Polymorphs are arranged in distorted Bcc-like lattices.