Applications of the Wang-Landau Algorithm to Phase Transitions of a Single Polymer Chain

摘要

The Wang—Landau (WL) algorithm is a Monte Carlo simulation technique providing a direct computation of the density of states of a many-body system. The temperature independent density of states function encodes all thermodynamic information about a system, and thus, its construction allows for a very efficient determination of phase behavior. Here we describe the application of the WL approach to continuum interaction-site polymer chains and compute single-chain phase diagrams for three specific models (flexible and semiflexible homopolymer chains built from square-well sphere monomers and a flexible AB-heteropolymer comprised of alternating square-well and hard-sphere monomers). We provide details on the implementation of the WL algorithm, the underlying Monte Carlo move set, and the subsequent thermodynamic and structural analysis required to characterize phase behavior.