The evaporation of a binary liquid mixture of monatomic species into near vacuum has been investigated by molecular dynamics simulations. It has been assumed that atomic interaction forces can be derived by Lennard-Jones potentials. Results are presented about surface composition changes induced by evaporation, the shape of the distribution functions of evaporating atoms. Estimates of evaporati...

in a temperature gradient, see Fig.1. This is of our knowledge the first molecular dynamics study of a reacting system submitted to non-equilibrium conditions. The reaction, which is diffusion controlled, was investigated at and close to local chemical equilibrium. The transport properties are determines; i.e. diffusion, thermal conductivity and the coupling between transport of heat and mass. ...

Nonequilibrium molecular dynamics ~NEMD! simulations are performed for argon at different strain rates using accurate two-body and three-body intermolecular potentials. The contributions of twoand three-body interactions to the configurational energy of argon at different strain rates are reported. The NEMD data indicate that there is the same simple relationship between twoand three-body inter...

The evaluation of molecular dynamics models incorporating temperature control methods is of great importance for molecular dynamics practitioners. In this paper, we study the way in which biomolecular systems achieve thermal equilibrium. In unthermostatted (constant energy) and Nosé-Hoover dynamics simulations, correct partition of energy is not observed on a typical MD simulation timescale. We...

The objective of this chapter is to describe how equilibrium molecular dynamics simulations (with the help of harmonic lattice dynamics calculations) can be used to predict phonon properties and thermal conductivity using normal mode decomposition. The molecular dynamics and lattice dynamics methods are reviewed and the normal mode decomposition technique is described in detail. The application...

In this work, thermal transport in nanocrystalline materials is studied using large-scale equilibrium molecular dynamics simulation. Nanocrystalline materials with different grain sizes are studied to explore how and to what extent the size of nanograins affects the thermal conductivity and specific heat. Substantial thermal conductivity reduction is observed and the reduction is stronger for n...

Aerosol particles in the atmosphere are important participants in the formation of cloud droplets and have significant impact on cloud albedo and global climate. According to the Köhler theory which describes the nucleation and the equilibrium growth of cloud droplets, the surface tension of an aerosol droplet is one of the most important factors that determine the critical supersaturation of d...

We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, V , for which there is a progressive transition from solute segregation to solute trapping, is considered. In the segregation regime, we recover the exponential form of the concentration profile within the liquid phase. Sol...

1. Introduction Zeolites are microporous materials which are ideally suited for different industrial applications, e.g. as separators or catalysts. Their applicability is determined by the dynamical and the adsorptive properties of the molecules inside their micropores. Adsorption kinetics in zeolite has been explained as a two-step process, adsorption on the external crystal surface and subseq...

To predict phase transitions in ceramics and minerals from molecular dynamics simulations, we have developed a force field in which the charges are allowed to readjust instantaneously to the atomic configurations. These charges are calculated using the charge equilibration (QEq) method. In addition to electrostatics, a two-body Morse stretch potential is included to account for shortrange nonel...