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Computer simulations of critical phenomena and phase behaviour of fluids

Résumé :

Computer simulations have become a versatile and widely applicable tool for the study of fluids. In particular, Monte Carlo (MC) and Molecular Dynamics (MD) methods yield numerically exact information (apart from statistical errors) on model systems of classical statistical mechanics. However, a systematic limitation is the restriction to a finite (and often rather small) particle number (or box linear dimension, respectively). This limitation is particularly restrictive near critical points due to the divergence of the correlation length of the order parameter, and for the study of phase equilibria possibly involving interfaces, droplets, etc. Starting out with simple lattice gas (Ising) models, finite size scaling analyses have been developed to overcome this limitation. These techniques work for both simple Lennard-Jones fluids and their mixtures, including generalizations to approximate models for quadrupolar fluids such as carbon dioxide, benzene etc., and various mixtures, whose phase diagrams can be predicted.

A combination of MC and MD allows the study of dynamic critical phenomena. Special techniques (Umbrella sampling plus thermodynamic integration) yield properties such as the surface free energies of droplets as function of droplet size.

Biographie :

Kurt Binder obtained his PhD in 1969 at the Technical University of Vienna (Austria) and since then has been working on the methodology of computer simulations in statistical physics and their applications, from spin glasses to polymers. He is coauthor of three books on this subject, and his work was recognized by several prizes, including the Boltzmann Medal. Since 1983 he works as a professor of theoretical physics at the Johannes Gutenberg-Universität Mainz (Germany).

Prof. Kurt Binder
Institut für Physik, Johannes Gutenberg-Universität Mainz
55099 Mainz, Staudinger Weg 7