We consider a classical dilute particle system in a large box with pairinteraction given by a Lennard-Jones-type potential. The inverse temperature is picked proportionally to the logarithm of the particle density. We identify the free energy per particle in terms of a variational formula and show that this formula exhibits a cascade of phase transitions as the temperature parameter ranges from...

The dependence of the dynamic properties of liquid metals and Lennard-Jones fluids on the characteristics of the interaction potentials is analyzed. Molecular-dynamics simulations of liquids in analogous conditions but assuming that their particles interact either through a Lennard-Jones or a liquid-metal potential were carried out. The Lennard-Jones potentials were chosen so that both the effe...

We explain the findings by Di Leonardo et al. [Phys. Rev. Lett. 84, 6054 (2000)10.1103/PhysRevLett.84.6054] that the effective temperature of a Lennard-Jones glass depends only on the final density in the volume and/or temperature jump that produces the glass. This is not only a property of the Lennard-Jones liquid, but a feature of all strongly correlating liquids. For such liquids data from a...

We studied the possibility to approximate a Lennard-Jones interaction by a pairwise contact potential. First we used a Lennard-Jones potential to design off-lattice, protein-like heteropolymer sequences, whose lowest energy (native) conformations were then identified by molecular dynamics. Then we turned to investigate whether one can find a pairwise contact potential, whose ground states are t...

The major reason for the prediction of thermodynamic properties of mercury lies in the fact that itsintermolecular interactions highly depend on temperature and density. Internal pressure is a good criterion toinvestigate the density dependence of the interatomic interactions. Because its physical base is a forcetending to close together the molecules that is intermolecular interactions, and as...

Based on a recently introduced metric for measuring distances between configurations, we introduce distance-energy (DE) plots to characterize the potential energy surface of clusters. Producing such plots is computationally feasible on the density functional level since it requires only a few hundred stable low energy configurations including the global minimum. By using standard criteria based...

The pressure-induced frequency shift of the CH4 and N2 bands is interpreted by quantitatively attributing to attractive repulsive solvation mean-force variation using Lennard–Jones 6-12 potential perturbed hard-sphere fluid model.

Analytic expressions were derived for the compressibility factor and residual internal energy of the square-well plus Sutherland fluid. In this derivation, we used the second order Barker-Henderson perturbation theory based on the macroscopic compressibility approximation together with an analytical expression for radial distribution function of the reference hard sphere fluid. These properties...

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...