We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for the Lennard-Jones system and a good agreement of our theory with these data over a wide range of densities and temperatures was obtained. By calculations of the non-...

We have used Monte Carlo simulation and the Gibbs–Duhem integration technique to calculate temperature– composition and pressure–temperature phase diagrams for binary Lennard–Jones mixtures. We systematically explore Lennard–Jones parameter space to demonstrate how the features of these phase diagrams change as a function of diameter ratio, well-depth ratio, binary interaction parameter, and pr...

Mixtures of Lennard-Jones and Stockmayer molecules provide a convenient model system which can be used to study the effects of composition and polarity in polar/non-polar mixtures. The structure and phase behaviour of such mixtures are currently topics of great interest Eli. Since the Stockmayer potential, qSs, is obtained from the usual Lennard-Jones potential, ~buj, by the sole addition of a ...

Molecular dynamics results for the dynamic Prigogine-Defay ratio are presented for two glass-forming liquids, thus evaluating the experimentally relevant quantity for testing whether metastable-equilibrium liquid dynamics is described by a single parameter to a good approximation. For the Kob-Andersen binary Lennard-Jones mixture as well as for an asymmetric dumbbell model liquid, a single-para...

Analytical formulae are derived for the zero-point vibrational energy and anharmonicity corrections of cohesive mode Gr\"{u}neisen parameter within Einstein model cubic lattices (sc, bcc fcc) hexagonal close-packed structure. This extends work done by Lennard Jones Ingham in 1924, Corner 1939 Wallace 1965. The based on description two-body contributions an inverse power expansion (extended Lenn...

A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a st...

The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this prev...