Phase Transitions in a Collapsed Macromolecule: A Histogram Monte Carlo Simulation

Pik-Yin Lai

Chinese Journal of Physics

36卷3期（1998 / 06 / 01）

494 - 500

英文

Using the histogram Monte Carlo simulation method and the bond-fluctuation model, I investigate the coil-globule collapse transition of a macromolecular chain under variable solvent conditions. The critical transition temperature (O-point) is accurately determined. Finite-size scaling results near the transition point are verified. Furthermore, the first-order transition associated with the freezing/crystallization of a polymer at a temperature below the O-point is also observed. The free energy profiles associated with these two transitions are explicitly computed.