Kinetic Monte Carlo simulations of the growth of polymer crystals

Abstract

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, l_{min}. The free energetic costs of the polymer extending beyond the edges of the previous crystalline layer and of a stem being shorter than l_{min} 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 l_{min} 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.

arXiv comment12 pages, 13 figures, revtex

References in corpus (6)

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Cited by in corpus (6)

• A molecular dynamics simulation of polymer crystallization from oriented amorphous state
• Continuum Theory of Polymer Crystallization
• The mechanism of thickness selection in the Sadler-Gilmer model of polymer crystallization
• Property Decoupling across the Nucleus-Melt Interface during Polymer Crystal Nucleation
• Computer simulations of the mechanism of thickness selection in polymer crystals
• Divining the Shape of Nascent Polymer Crystal Nuclei