using the lennard-jones (12-6) potential, a new equation of state is obtained that can predict properties of both gases and liquids relatively well. this equation of state is given as (z-a)v2=(a/v2)-b, where z is the compressibility factor, a and b are constants, and a is an adjustable parameter that depends on the temperature, volume and the nature of the fluid, and its expressions depends upo...

A general method for obtaining minimal interatomic distance in molecule conformation problems is introduced. The method can be applied to a wide family of potential energy functions having reasonable properties. Using this method new lower bounds for the minimal inter-particle distance for the optimal Lennard-Jones and Morse potential functions are derived which are independent from the number ...

This paper introduces a general method for obtaining lower bounds for the total energy and the minimal inter-particle distance in optimal atom cluster problems with pair potential functions under weak general conditions on the pair potential. The bounds obtained are sharper than those previously known for both the Lennard-Jones potential and various Morse potentials. Statistics on the putative ...

As a further theoretical study of the collision-induced quantum interference on rotational energy transfer in an atom-diatom system, the differential interference angles for singlet-triplet mixed states of Na2 system in collision with He were calculated based on the first-Born approximation of time-dependent perturbation theory, taking into account the anisotropic Lennard-Jones interaction pote...

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NV T ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have “isomorphs”, which are curves in the phase diagram al...

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have "isomorphs," which are curves in the phase diagram alo...

We apply conformal solution theory and extend to mixtures a recently derived equation of state for glass-forming liquids. The equation of state is based on the statistical properties of the multidimensional potential energy surface as a function of a macroscopic system’s degrees of freedom (energy landscape), and allows the calculation of an ideal glass transition locus, along which the configu...

This article presents the results obtained using an unbiased Population Based Search (PBS) for optimizing Lennard-Jones clusters. PBS is able to repeatedly obtain all putative global minima, for Lennard-Jones clusters in the range 2 < or = N < or = 372, as reported in the Cambridge Cluster Database. The PBS algorithm incorporates and extends key techniques that have been developed in other Lenn...

A new density-functional theory is developed for representing the structural and thermodynamic properties of Lennard-Jones fluids by unifying the modified fundamental measure theory for the short-range repulsion and the first-order mean-spherical approximation ~FMSA! via the energy route for the attractive part of the intermolecular potential. This theory significantly improves the conventional...

Thermal transport at the interface between Lennard-Jones crystals is explored via non-equilibrium molecular dynamics simulations. The vibrational properties of each crystal are varied by changing the atomic mass of the crystal. By applying a constant thermal flux across the two-crystal composite system, a steady-state temperature gradient is established and thermal boundary conductance at the i...