We study the dynamics of particles in a multi-component 2d Lennard-Jones (LJ) fluid in the limiting case where all the particles are different (APD). The equilibrium properties of this APD system were studied in our earlier work [L. S. Shagolsem et al., J. Chem. Phys. 142, 051104 (2015).]. We use molecular dynamics simulations to investigate the statistical properties of particle trajectories i...

We present a systematic study of the thermodynamics of two and three-dimensional generalized Lennard-Jones (LJ) systems focusing on the relationship between the range of the potential, the system density and its dimension. We found that the existence of negative specific heats depends on these three factors and not only on the potential range and the density of the system as stated in recent co...

The most important property of a fluid is its viscosity, it determines the flow properties. If one simulates a fluid using a particle model, calculating the viscosity accurately is difficult because it is a collective property. In this article we describe a new method that has a better signal to noise ratio than existing methods. It is based on using periodic boundary conditions to simulate cou...

We study fluctuations of particle number in the presence critical point by utilizing molecular dynamics simulations classical Lennard-Jones fluid a periodic box. The numerical solution $N$-body problem naturally incorporates all correlations, exact conservation laws, and finite size effects, allowing us to fluctuation signatures dynamical setup. find that large associated with are observed when...

The Gibbs ensemble Monte Carlo simulation is used to investigate the vapor–liquid phase behavior of a binary Lennard–Jonesmixture confined in a slit-like pore at reduced temperature T* = 1.0. Our simulation program is tested by comparing the simulated phase diagram with the previous simulation results from various methods. Then phase diagrams of a binary asymmetric Lennard–Jones mixture confine...

The Lennard-Jones potential is the most widely-used function for description of non-bonded interactions in transferable force fields condensed phase. This not because it has an optimal...

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 ...

We explore a general-purpose heuristic algorithm for finding high-quality solutions to continuous optimization problems. The method, called continuous extremal optimization (CEO), can be considered as an extension of extremal optimization and consists of two components, one which is responsible for global searching and the other which is responsible for local searching. The CEO's performance pr...

Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail, and a simple linear correction in the core region constructed so as to reproduce the (known) bulk equation of state of the fluid [Lutsko, J. Chem. Phys. 127, 054701 (2007)]. Here, this model is combined with ideas from the fundamenta...