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Computer simulations of the mechanism of thickness selection in polymer crystals

Jonathan P. K. Doye

Polymer, 41, 8857-8867 (2000)

Abstract

In this paper I describe the computer simulations that I have performed to critically examine the Lauritzen-Hoffman and the Sadler-Gilmer theories of polymer crystallization. In particular, I have computed the free energy profile for nucleation of a new crystalline layer on the growth face to compare with that assumed by the Lauritzen-Hoffman theory, I have analysed the mechanism of thickness selection in a multi-pathway model in which some of the constraints in the Lauritzen-Hoffman theory are relaxed, and I have re-examined the model used by Sadler-Gilmer. These investigations have lead to a mechanism of thickness selection of lamellar polymer crystals that differs from the two theories that I set out to examine.

The full paper is available from the Los Alamos preprint server (and mirrors: UK , France, Germany) and Polymer Online