Theoretical scheme for the study of thermodynamic and transport properties of simple fluids at the liquid-glass transition line

摘要

In this work we present a theoretical scheme to study the thermodynamic and transport properties of simple fluids at the liquid-glass transition line. This scheme makes use of a recent reformulation of the classical perturbation theory of liquids [M. Robles and M. Lopez de Haro, Phys. Chem. Chem. Phys. 3, 5528 (2001)]. Using the hard-sphere fluid as a reference system our approach requires the choice of an equation of state for the hard-sphere system and a criterion to determine an effective (density and temperature dependent) diameter. Selecting the diameter in the same way as in the Mansoori-Canfield /Rasaiah-Stell variational perturbation theory and two different equations of state for the hard-sphere system, the liquid-glass transition line in the density vs. temperature plane for a Lennard-Jones fluid derived with our approach is shown to be in very good agreement with recent numerical simulations. The transition line in the pressure vs density plane and the value of the transport coefficients in the vicinity of the liquid-glass transition for the Lennard-Jones fluid are also examined.