A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard-Jones potential and the full Lennard-Jones potential. The results found for freezing parameters for the fluid-face ce...

The approach of generalized collective modes is applied to the study of dispersion curves of collective excitations along isothermal lines of supercritical pure Lennard-Jones fluid. An effect of structural relaxation and other nonhydrodynamic relaxation processes on the dispersion law is discussed. A simple analytical expression for the dispersion law in the long-wavelength region of acoustic e...

using the gaussian 2003 software and mp2/ 6–311 ++ g** method for he: he, ne:ne andmp2/6-31g method for ar: ar, kr: kr and hf/sto-3g method for xe: xe, the optimizedinteraction energies between two like atoms of rare gases (he, ne, ar, kr and xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the lennard – jo...

The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...

The glass transition is usually regarded as a kinetic phenomenon but it can be treated in a purely thermodynamic way when physical constraints, rather than lack of time, are applied to prevent a liquid from sampling its many glasses. Simulations of Lennard Jones fluids show that they can be made glassy at any density or temperature and that the glass transition is accompanied by a decrease in t...

A mixing rule for the mixtures of hard-spheres is presented which can be reduced to the standard van der Waals mixing rule at low densities. The effectiveness of the mixing rule for the size and energy parameters of lennard-Jones fluid are examined by combining them with an equation of state to calculate thermodynamic properties. The results of calculation are compared with the molecular dy...