Histogram Monte Carlo Simulation Studies of Phase Transitions in Collapsed Polymer Systems

概要

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Various phase transitions in single-polymer systems are studied using the histogram Monte Carlo simulation method and the bond-fluctuation model. The critical transition temperature (θ point) in the coil-globule collapse transition of a macromolecular chain is determined and finite-size scaling prediction near the transition point is verified. The first-order transition associated with the freezing/crystallization of a polymer at a temperature below the θ point is also observed. Furthermore, the unfolding phase transition associated with stretching a collapsed polymer chain is also investigated. The free energy profile associated with the transition is explicitly computed. Results on the energy cumulants and free energy profiles provide direct evidences for the first-order nature of the unfolding phase transition.
理論物理学刊行会の論文
2000-04-28