Globule transitions of a single homopolymer: a Wang-Landau Monte Carlo study
Date
2006-10-06
Authors
Parsons, Drew
Williams, David
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American Physical Society
Abstract
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.
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Keywords
Keywords: Homopolymers; Liquid globules; Polymer structures; Homopolymerization; Monte Carlo methods; Solidification; Superconducting transition temperature; Phase transitions
Citation
Physical Review, E, Statistical, Nonlinear and Soft Matter Physics 74.4 (2006): 041804/1-10
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Physical Review E-Statistical, Nonlinear and Soft Matter Physics
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Journal article
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