Berlin 2008 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 18: Soft matter

DY 18.7: Vortrag

Mittwoch, 27. Februar 2008, 15:45–16:00, MA 001

Conformational transitions of flexible polymers — •Stefan Schnabel, Michael Bachmann, and Wolfhard Janke — Institut für Theorethische Physik Universität Leipzig

We investigate collapse and crystallization of flexible homopolymers by means of multicanonical computer simulations of a simple off-lattice bead-spring polymer model with FENE (finitely extensible nonlinear elastic) bond potential [1] and intramonomeric Lennard--Jones interaction.

Beside the well known Theta transition we also observe another transition at lower temperatures which is expected to be the liquid-solid transition. This is indicated by sharp energetic fluctuations as signalized by the specific heat. The crystallized polymer structures possess similarities to ground states of pure Lennard-Jones clusters. From our results, we also conclude that crystallization and collapse transition remain well separated in the thermodynamic limit [2].

[1] R. B. Bird, C. F. Curtiss, R. C. Armstrong and O. Hassager, Dynamics of Polymeric Liquids, 2nd ed., 2 vols. (Wiley, New York, 1987). [2] D. F. Parsons and D. R. M. Williams, J. Chem. Phys 124, 221103 (2006)