1998/07/27 by Jonathan Doye, Jonathan P. K. Doye, Daan Frenkel · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Material Dynamics and Properties #Polymer crystallization and properties #cond-mat
paper · pdf · doi:10.1063/1.477992
published as Journal of Chemical Physics, 110, 2692-2702 (1999) · 12 pages, 13 figures, revtex
arxiv created 1998/07/27 · openalex publication_date 1999/02/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum thermodynamically stable thickness, lmin. The free energetic costs of the polymer extending beyond the edges of the previous crystalline layer and of a stem being shorter than lmin provide upper and lower constraints on the length of stems in a new layer. Their combined effect is to cause the crystal thickness to converge dynamically to a value close to lmin where growth with constant thickness then occurs. This description contrasts with those given by the two dominant theoretical approaches. However, at small supercoolings the rounding of the crystal profile does inhibit growth as suggested in Sadler and Gilmer’s entropic barrier model.