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

Drew F. Parsons; David R.M. Williams

doi:10.1103/PhysRevE.74.041804

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

Drew F. Parsons^*, David R.M. Williams

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

44 Citations (Scopus)

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.

Original language	English
Article number	041804
Journal	Physical Review E
Volume	74
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevE.74.041804
Publication status	Published - 2006

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10.1103/PhysRevE.74.041804

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

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