A Wang–Landau study of the phase transitions in a flexible homopolymer Original Research Article

Using Wang–Landau sampling we study the characteristic behavior of a flexible homopolymer (off-lattice) for chain lengths up to image. The Hamiltonian consists of a Lennard-Jones potential between all monomers, and an additional FENE potential between bonded monomers. From the resultant density of states, we calculate thermodynamic properties for a wide range of temperatures, including low temperatures that are inaccessible to traditional Monte Carlo algorithms. Peaks in the specific heat and radius of gyration indicate the coil–globule and solid–liquid transitions. With a careful implementation of the algorithm, we find no evidence of a liquid–liquid transition.