On the liquid-glass transition line in monatomic Lennard-Jones fluids

Centro de Investigación en Energía, Universidad Nacional Autónoma de México AP 34, Temixco, Mor. CP 62580, México

Received: 26 April 2002
Accepted: 29 January 2003

Abstract

A thermodynamic approach to derive the liquid-glass transition line in the reduced temperature vs. reduced density plane for a monatomic Lennard-Jones fluid is presented. The approach makes use of a recent reformulation of the classical perturbation theory of liquids (Robles M. and López de Haro M., Phys. Chem. Chem. Phys. 3 (2001) 5528) which is at grips with a rational function approximation for the Laplace transform of the radial distribution function of the hard-sphere fluid. The only input required is an equation of state for the hard-sphere system. Within the Mansoori-Canfield/Rasaiah-Stell variational perturbation theory, two choices for such an equation of state, leading to a glass transition for the hard-sphere fluid, are considered. Good agreement with the liquid-glass transition line derived from recent molecular-dynamic simulations (Di Leonardo R. et al. , Phys. Rev. Lett. 84 (2000) 6054) is obtained.