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

被引:44
作者
Parsons, Drew F. [1 ]
Williams, David R. M. [1 ]
机构
[1] Australian Natl Univ, Res Sch Phys Sci & Engn, Canberra, ACT 0200, Australia
关键词
D O I
10.1063/1.2209684
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. (c) 2006 American Institute of Physics.
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页数:4
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