The temperature dependence and nature of the collapse and low temperature ordering of homopolymer models due to non-bonded interactions has been a topic of intense computational investigation, yet a complete understanding has remained elusive.  The generalized ensemble Monte Carlo technique now known as Wang-Landau sampling1, applied with suitable care, provides a powerful tool for the investigation of diverse homopolymer models, including the hard to access low temperature regime.  We shall explain the implementation of Wang-Landau sampling to investigate both flexible, bead-spring models as well as lattice models.  The resultant densities of states are used to determine the thermodynamic and structural properties in the canonical ensemble, and these will be described and explained in terms of multiple transitions that vary with chain length in a non-trivial way2,3.*Research supported by NSF grant No. DMR-08102231 F. Wang and D. P. Landau, Phys. Rev. Lett. 86  , 2050 (2001).2 D. T. Seaton, T. W�st, and D. P. Landau, Phys. Rev. E 81  , 011802 (2010).3 T. W�st, and D. P. Landau, Phys. Rev. Lett. 102  , 178101  (2009).

Monte Carlo simulations of homopolymer collapse and ordering transitions

244th National Meeting (2012)

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