During the past few decades molecular dynamics has been a widely applied tool to simulate fluid confined in micro/nano geometries. What makes interfacial fluids fundamentally different from the bulk fluid is the fact that their density varies considerably over microscopic distances. A class of such strongly inhomogeneous fluids are fluids confined in very narrow channels by solid boundaries. In...

We analyze the configurational excitation of a cluster for both a microcanonical and a canonical ensemble of atoms and apply this analysis to the Lennard-Jones cluster of 13 atoms. Dividing the cluster excitations into configurational and thermal classes, we evaluate the anharmonicity coefficient of atomic vibrations and the entropy jump as a function of temperature on the basis of computer sim...

We show how to obtain the critical compressibility factor Z(c) for simple and associative Lennard-Jones fluids using the critical characteristics of the Ising model on different lattices. The results show that low values of critical compressibility factor are correlated with the associative properties of fluids in critical region and can be obtained on the basis of the results for the Ising mod...

Three-phonon interactions are identified and analyzed in nonequilibrium molecular dynamics simulations of the Lennard-Jones face-centered cubic crystal. The small simulation cells studied and the classical nature of the simulations lead to a different description of the phonon transport than the quantum-particle model. The selection process is strictly governed by the mode wave vectors. In dete...

Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered adsorption to monolayered adsorption at a critical incident speed. Employing the energy conservation law, we can explain the behavior of the ratio of the number of...

A coarse-grained lattice Metropolis Monte Carlo (CG-MMC) method is presented for simulating fluid systems described by standard molecular force fields. First, a thermodynamically consistent coarse-grained interaction potential is obtained numerically and automatically from a continuous force field such as Lennard-Jones. The coarse-grained potential then is used to drive CG-MMC simulations of va...

Phase change phenomena in clusters are often modeled by augmenting physical interaction potentials with an external constraining potential to handle evaporation processes in finite temperature simulations. These external constraining potentials exert a pressure on the cluster. The influence of this constraining pressure on phase change phenomena in 38-atom Lennard-Jones clusters is investigated...

A method is presented for determining the dynamic contact angle at the three-phase contact between a solid, a liquid, and a vapor under an applied force, using molecular simulation. The method is demonstrated using a Lennard-Jones fluid in contact with a cylindrical shell of the fcc Lennard-Jones solid. Advancing and receding contact angles and the contact angle hysteresis are reported for the ...

We report a phase switch Monte Carlo (PSMC) method study of the freezing line of the Lennard-Jones (LJ) fluid. Our work generalizes to soft potentials the original application of the method to hard-sphere freezing and builds on a previous PSMC study of the LJ system by Errington [J. Chem. Phys. 120, 3130 (2004)]. The latter work is extended by tracing a large section of the Lennard-Jones freezi...

We propose and test a pair potential that is accurate at all relevant distances and simple enough for use in large-scale computer simulations. A combination of the Rydberg potential from spectroscopy and the London inverse-sixth-power energy, the proposed form fits spectroscopically determined potentials better than the Morse, Varnshi, and Hulburt-Hirschfelder potentials and much better than th...