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CPP: Chemische Physik und Polymerphysik

CPP 16: Poster: Dynamics of Molecular Systems, Polymer Dynamics, Glass Transition, Crystallization, Electronic Properties of Polymers

CPP 16.7: Poster

Montag, 2. April 2001, 12:30–15:00, AT1

Gaussian Ellipsoid Model for Polymer Chains — •F. Eurich and P. Maass — Fachbereich Physik, Universität Konstanz, D-78457 Konstanz

A soft ellipsoid model for Gaussian polymer chains is studied, following an idea proposed by Murat and Kremer [1]. In this model chain molecules are mapped onto ellipsoids with certain shapes, and to each shape a monomer density is assigned. We determine the probabilities for the eigenvalues of the gyration radius tensor and the associated monomer densities for Gaussian chains. The free energy of the system is given by an intramolecular part accounting for the internal degrees of freedom and an intermolecular part following from pair interactions between the monomer densities. In the last part an additional self-interaction term is taken into account. Structural and kinetic properties of both homogeneous systems and binary mixtures are subsequently studied by Monte-Carlo simulations. It is shown that the model provides a powerful phenomenological approach for investigating polymeric systems on semi-macroscopic time and length scales and is in accordance with well known scaling relations in polymer physics [2]. We further present extensions for film geometry and structured walls.

[1] M. Murat and K. Kremer, J. Chem. Phys. 108, 4340 (1998)

[2] F. Eurich and P. Maass, J. Chem. Phys., in press.