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Molecular dynamics study of the density and temperature dependence of bridge functions in normal and supercritical Lennard-Jones fluids.

A systematic study of the density and temperature dependence of bridge functions has been carried out using molecular dynamics simulation studies in one-component Lennard-Jones fluids. In deriving the liquid structure, approximate closures are generally used in integral equation theories of liquids to obtain static density correlations. In the present work, we have directly compared the simulated bridge function to two such commonly used closures, viz., hybrid mean spherical approximation (HMSA) [J. Chem. Phys. 84, 2336 (1986)] and Duh-Henderson [J. Chem. Phys. 104, 6742 (1996)] closures with thermodynamic parameters varying from the normal liquid to the supercritical fluid phase far from and near the critical point. In the normal liquid region, both closures show a qualitative agreement with the simulated bridge function, although the extent of correlation at distances sigma < r < or = 2.5sigma is generally underestimated. A similar behavior is obtained in supercritical fluids far from the critical point where critical fluctuations are no longer important. In contrast, significant deviations are observed in the bridge functions in supercritical fluids near the critical point even at densities as small as 25% or 50% of the critical density. Such behavior appears to have resulted from competing contributions to the bridge function from decreasing indirect correlations and small yet significant cavity correlations persistent even at very low densities.