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...

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...

in this article, the effect of the nonextensivity parameter on the energy fluctuations of nonextensive systems is studied in two different versions of the tsallis statistical mechanics. once a general expression has been reported for the energy fluctuations in the second version (tsallis work in 1988), the energy fluctuations of an ideal gas and a harmonic oscillator are studied in the second a...

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 ...

In this article, the effect of the nonextensivity parameter on the energy fluctuations of nonextensive systems is studied in two different versions of the Tsallis statistical mechanics. Once a general expression has been reported for the energy fluctuations in the second version (Tsallis work in 1988), the energy fluctuations of an ideal gas and a harmonic oscillator are studied in the second a...

We give an analysis of a continuation algorithm for the numerical solution of the forcebased quasicontinuum equations. The approximate solution of the force-based quasicontinuum equations is computed by an iterative method using an energy-based quasicontinuum approximation as the preconditioner. The analysis presented in this paper is used to determine an efficient strategy for the parameter st...

The Lennard-Jones(12-6) and the Exponential-6 potential functions are commonly used in computational softwares for describing the van der Waals interaction energy. Some softwares allow switching between these two potentials under prescribed condition(s) that attempt to connect the parameter relationship between the two functions. Here we propose a technique by which the parameter relationship b...

The influence of the unlike Lennard-Jones (LJ) parameters on vapor-liquid equilibria of mixtures is investigated and the performance of eleven combining rules is assessed. In the first part of the work, the influence of the unlike LJ size and energy parameter on vapor pressure, bubble density and dew point composition is systematically studied for the mixtures CO+C2H6 and N2+C3H6, respectively....

In the current research, a three-dimensional finite element model was considered to predict the mechanical behavior of Single Wall (SWCNTs) and Multi Wall Carbon Nanotubes (MWCNTs). Assuming the nonlinear elastic behavior of C-C bond in large strains, hyperelastic models were considered. Literature review revealed that the material parameters of the hyperelastic models have been determined from...