Berlin 2005 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 29: POSTER: Polymer physics

CPP 29.39: Poster

Dienstag, 8. März 2005, 16:30–18:30, Poster TU D

Crystallization of Two-Dimensional Off-Lattice Lennard-Jones Polymers — •Anna Kallias, Michael Bachmann, and Wolfhard Janke — Institut für Theoretische Physik, Universität Leipzig, Augustusplatz 10/11, 04109 Leipzig

We investigate thermodynamic properties of stiff off-lattice polymers in two dimensions by means of Metropolis Monte Carlo simulations. The non-bonded monomers interact via a Lennard-Jones potential with equilibrium distance equal to the bond length. We study in detail the crystallization of these polymers below the collapse transition temperature. Peaks in the measured end-to-end distance distribution as well as in the radial distribution function are uniquely identified with distances on the expected triangular crystal lattice. For comparison, we discuss the differences of the thermodynamic behavior and the crystallization induced by extending the model by an additional bending rigidity [1]. The limited applicability of Metropolis simulations for these polymers at low temperatures is discussed by analyzing acceptance rates and autocorrelations.

[1] F. H. Stillinger and T. Head-Gordon, Phys. Rev. E 52, 2872 (1995).