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 ...

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 i...

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...

an analytical equation of state is applied to calculate the thermodynamic properties for argon. theequation of state is that of song and mason. it is based on a statistical-mechanical perturbation theory ofhard convex bodies and can be written as fifth-order polynomial in the density. there exist three temperaturedependentparameters: the second virial coefficient, an effective molecular volume,...

In this paper, we examine the possibility of utilizing non-concentric nested fullerenes C60@CN , where N = 240, 540, 960 and 1500 as nano-oscillators for future nanoelectromechanical applications, such as vibration sensing and energy harvesting devices. We assume that the interactions between a fullerene C60 and a larger fullerene CN are dominated by the van der Waals forces which can be modele...

A new molecular model for formic acid is proposed which favorably describes vapor-liquid equilibrium properties in the full temperature range. The geometry of the model was determined by quantum chemical calculations of the cis-conformer. The model is rigid and consists of anisotropic united atom Lennard-Jones sites and point charges, so that it requires relatively little computational effort.

The small wavenumber region of the static structure factor, S(k), for monodisperse systems and the compressibility factor, θ(k), for bidisperse mixtures, are investigated for jammed packings of frictionless spheres. Both S(k) and θ(k) exhibit a linear dependence on wavenumber k at small values of k that is not only independent of force model, but also persists away from the jamming transition. ...

We study an off-lattice protein toy model with two species of monomers interacting through modified Lennard-Jones interactions. Low energy configurations are optimized using the pruned-enriched-Rosenbluth method (PERM), hitherto employed to native state searches only for off-lattice models. For two dimensions we found states with lower energy than previously proposed putative ground states for ...

We show that the emerging field of discrete differential geometry can be usefully brought to bear on crystallization problems. In particular, we give a simplified proof of the Heitmann-Radin crystallization theorem [18], which concerns a system of N identical atoms in two dimensions interacting via the idealized pair potential V (r) = +∞ if r < 1, −1 if r = 1, 0 if r > 1. This is done by endowi...