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An off-lattice Wang-Landau study of the coil-globule and melting transitions of a flexible homopolymer

Parsons, D.F. and Williams, D.R.M. (2006) An off-lattice Wang-Landau study of the coil-globule and melting transitions of a flexible homopolymer. The Journal of Chemical Physics, 124 (22). Article 221103.

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Link to Published Version: http://dx.doi.org/10.1063/1.2209684
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Abstract

The Wang-Landau Monte Carlo approach is applied to the coil-globule and melting transitions of off-lattice flexible homopolymers. The solid-liquid melting point and coil-globule transition temperatures are identified by their respective peaks in the heat capacity as a function of temperature. The melting and theta points are well separated, indicating that the coil-globule transition occurs separately from melting even in the thermodynamic limit. We also observe a feature in the heat capacity between the coil-globule and melting transitions which we attribute to a transformation from a low-density liquid globule to a high-density liquid globule.

Publication Type: Journal Article
Publisher: American Institute of Physics
Copyright: © 2006 American Institute of Physics.
URI: http://researchrepository.murdoch.edu.au/id/eprint/27347
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