We present the results of molecular dynamics computer simulations of a two-component isotope mixture of Lennard–Jones particles, monodisperse in size but different in masses, at a fixed average density and temperature. We study changes in properties that result from mass heterogeneity, by...

Computer simulation of water of various densities over wide range of temperatures (including far below 0°C) revealed structural heterogeneity of the simulated systems. This heterogeneity is manifested by non-uniform space distribution of molecules with close values of quantities, characterizing...

A structural transformation in water upon compression was recently observed at the temperature T=277K in the vicinity of the pressure p≈2000atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids 357 (2011) 1677]. It was found that the transformations are related with the principal...

The solid–liquid phase transitions of Ar55 cluster was simulated by the microcanonical molecular dynamics and microcanonical parallel tempering methods using Lennard–Jones potential, and thermodynamic quantities were calculated. The caloric curve of cluster has S-bend. To understand this...

Microscopic simulations of plane Poiseuille flow for a dilute gas are presented. Although the flow is laminar (Reynolds number ≈10) and sub-sonic, the temperature and pressure profiles measured in the simulations differ qualitatively from the hydrodynamic predictions. The results are in...

Studies of single particle dynamics of water confined in silica pores performed with computer molecular dynamics and inelastic neutron scattering are presented. In the computer study for the highest hydrations two dynamical regimes are found: close to the hydrophilic substrate molecules are...

Using the liquid state thermodynamic perturbation theory and the hard-sphere fluid as the reference system, the liquid–glass transition line of Lennard–Jones and hard-core Yukawa fluids is computed. The results are presented both in the reduced density vs. reduced temperature and in the...

In this work, we assess the relevance of different range particle displacements and string motions to the metabasin (MB) dynamics of a simple glass former. We find that MB transitions are triggered by the occurrence of massive rearrangements termed as “democratic clusters” or d-clusters...

In this work we study the dissipative dynamics of a system of smooth hard spheres with a constant restitution coefficient and small number of particles in the homogeneous cooling regime. We focus on the velocity distribution from simulations in the Molecular Dynamics approach. The main goal of...

We provide a physical insight into the mechanism of the bulk viscosity ζ and construct a new expression of ζ directly from microscopic information such as the interatomic potential and the pair distribution function. This is an outstanding advantage when compared to the previously proposed...