Globule transitions of a single homopolymer: a Wang-Landau Monte Carlo study.
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 Theta=1.96, distinctly higher than the solid-liquid transition temperature T(M)=1.26.
Parsons
Drew F
DF
Research School of Physical Sciences and Engineering, Australian National University, Canberra, Australian Capital Territory 0200, Australia. Drew.Parsons@anu.edu.au
Williams
David R M
DR