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DY: Dynamik und Statistische Physik

DY 12: Fluid Dynamics II

DY 12.3: Talk

Friday, March 4, 2005, 15:00–15:15, TU H3010

Integral equations for simple fluids in a general reference functional approach — •Martin Oettel — Max–Planck–Institut für Metallforschung, Heisenbergstr. 3, D–70569 Stuttgart, Germany

The integral equations for the correlation functions of an inhomogeneous fluid mixture are derived using a functional Taylor expansion of the free energy around an inhomogeneous equilibrium distribution. The system of equations is closed by the introduction of a reference functional for the correlations beyond second order in the density difference from the equilibrium distribution. Explicit expressions are obtained for energies required to insert particles of the fluid mixture into the inhomogeneous system. The approach is illustrated by the determination of the equation of state of a simple, truncated Lennard–Jones fluid and the analysis of the behavior of this fluid near a hard wall. The wall–fluid integral equation exhibits complete drying and the corresponding coexisting densities are in good agreement with those obtained from the standard (Maxwell) construction applied to the bulk fluid. Self–consistency of the approach is examined by analyzing the virial/compressibility routes to the equation of state and the Gibbs–Duhem relation for the bulk fluid, and the contact density sum rule and the Gibbs adsorption equation for the hard wall problem.
M. Oettel, cond-mat/0410185.