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Globule transitions of a single homopolymer: A Wang-Landau Monte Carlo study

Parsons, D.F.ORCID: 0000-0002-3956-6031 and Williams, D.R.M. (2006) Globule transitions of a single homopolymer: A Wang-Landau Monte Carlo study. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, 74 (4). Article 041804.

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The temperature-independent Wang-Landau Monte Carlo approach is implemented for an off-lattice model of flexible homopolymers and applied to the coil-globule and solidification transitions based on chain sizes up to N=300. An intermediate transformation from low-density liquid globule to high-density liquid globule is suggested. A scheme for identifying polymer structures representative of particular temperatures in the course of the simulation is presented and applied to illustrate intermediate states in the coil-globule transition. Transition temperatures are calculated and used to obtain a theta point of at least Θ=1.96, distinctly higher than the solid-liquid transition temperature TM =1.26.

Item Type: Journal Article
Publisher: American Physical Society
Copyright: © 2006 The American Physical Society.
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