Dresden 2009 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 42: Polymer Physics IV

CPP 42.5: Vortrag

Freitag, 27. März 2009, 11:30–11:45, ZEU 160

Solid-solid transitions of flexible polymers — •Stefan Schnabel, Michael Bachmann, and Wolfhard Janke — Institut für Theoretische Physik, Universität Leipzig, Postfach 100920, D-04009 Leipzig, Germany

Solid-solid transitions of Lennard-Jones clusters including non-icosahedral conformations are a challenging subject for computational research [1]. Applying a new extension to the multicanonical method we successfully analyzed similar transitions for a flexible off-lattice homopolymer model with FENE (finitely extensible nonlinear elastic) bond potential and intramonomeric Lennard-Jones interaction [2,3]. As a result we gain a detailed insight into the polymer crystallization process and the behavior within the solid phase. The transition between icosahedral and decahedral conformations was investigated for different system sizes (e.g. N=75,102) as well as the transition to the tetrahedral ground state for N=98. Small peaks in the specific heat as well as changes in geometrical quantities indicate the cross-over.
V. A. Sharapov and V. A. Mandelshtam, J. Phys. Chem. A 111, 10284 (2007).
S. Schnabel, T. Vogel, M. Bachmann, and W. Janke, to be published.
S. Schnabel, M. Bachmann, and W. Janke, to be published.