An off-lattice Wang-Landau study of the coil-globule and melting transitions of a flexible homopolymer.
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.
Parsons
Drew F
DF
Research School of Physical Sciences and Engineering, Australian National University, Canberra, ACT 0200, Australia. Drew.Parsons@anu.edu.au
Williams
David R M
DR