A method for extracting force constants FCs from first principles is introduced. In principle, provided that forces are accurate enough, it can extract harmonic as well as anharmonic FCs up to any neighbor shell. Symmetries of the FCs as well as those of the lattice are used to reduce the number of parameters to be calculated. The results are illustrated for the case of the Lennard-Jones potent...

This paper studies the effects of temperature and aperture size on the nanojet ejection process by means of molecular dynamics simulation using the Lennard-Jones potential. According to the analysis, it can be seen that the spurting atoms from the nanojet aperture are more evenly distributed as the temperature is increased. However, as the temperature lowers, the atoms easily concentrate on the...

Lennard-Jones-Devonshire equation of state is an old but theoretical based EOS. The concept of the nearest neighboring molecules or coordination number is proposed to be a function of temperature and volume, whereas it is a constant in the original. The dilute gas and hard sphere limits of molecules are employed to determine this function. Improvement of this modification is demonstrated by pro...

Nonequilibrium molecular dynamics calculations of the shear viscosity of supercritical carbon dioxide along the 313 K isotherm are reported. Three different intermolecular potential models of increasing complexity are considered: a spherically symmetric Lennard-Jones potential, a two-site Lennard-Jones potential, and a three-site potential which includes a quadrupole-quadrupole moment. Results ...

The Lennard-Jones potential for an atom inside a conducting spherical cavity is derived. The interest is in possible anomalous effects near the focal point of a cavity viewed as a spherical mirror. We find a smooth dependence of the potential on the distance of the atom from the surface of the cavity. 1 Plane Mirror and the C3 coefficient Let us consider first a plane mirror, assumed to lie in ...

Articles you may be interested in Meso-level simulation of gas hydrate dissociation inlow-permeability sediments Theor. Dissociation pressures of some gas hydrates have been evaluated using the Lennard-Jones 12-6 28-7 and Kihara potentials in the Lennard-Jones-Devonshire cell model. The Lennard-Jones 28-7 pot~ntial 'gives the least satisfactory results. The Lennard-Jones 12-6 potential works sa...

The virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. The intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. In this study, the second virial coefficients have been calculated for N2...

A molecular dynamics simulation of vapor phase nucleation has been performed with 40,000 Lennard-Jones particles for the target gas and 0-160,000 particles for the carrier gas. Three carrier gas models are adopted, including a soft-core model, a Lennard-Jones model, and a modified Lennard-Jones model in which the attractive interaction can be adjusted. The effect of the carrier-gas pressure is ...

We explore the pressure versus temperature phase diagram of a system of dimeric Janus nanoparticles using molecular dynamics simulations. Each nanoparticle is modeled as a dumbbell which has one monomer that interacts by a standard Lennard-Jones potential while the other monomer interacts by a core-softened potential. The systems composed by particles interacting only by core-softened potential...