Related papers: First-principles molecular dynamics simulation of …
We report a molecular dynamics study of liquid cesium at ambient pressure intended to check the possibility of liquid-liquid phase transformation at $T=590$ K. We find the presence of small kinks on thermodynamic characteristics of the…
In this paper, some equations are derived to describe the out-of-equilibrium thermodynamics of colloidal suspensions. These results are obtained assuming that the properties of the colloids essentially come from their surfaces which are…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
We present our first attempts to formulate a thermodynamics-like description of explosions. The motivation is partly a fundamental interest in non-equilibrium statistical physics, partly the resemblance of an explosion to the late stages of…
We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid zirconium in the vicinity of melting. An overview of available experimental data is also presented. We focus on the analysis of thermal…
Turbulent diffuse molecular clouds can exhibit complicated morphologies caused by the interactions among radiation, chemistry, fluids, and fields. We performed full 3D simulations for turbulent diffuse molecular interstellar media,…
The dynamical properties of liquid lithium at several thermodynamic states near the triple point have been studied within the framework of the mode-coupling theory. We present a self-consistent scheme which, starting from the knowledge of…
We present a first-principles formalism for studying dynamical heterogeneities in glass forming liquids. Based on the Non-Equilibrium Self-Consistent Generalized Langevin Equation theory, we were able to describe the time-dependent local…
We simulate the multi-phase interstellar medium randomly heated and stirred by supernovae, with gravity, differential rotation and other parameters of the solar neighbourhood. Here we describe in detail both numerical and physical aspects…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq \mu s$), analysis…
In this paper we show results of numerical simulations for the turbulence in the interstellar medium. These results were obtained using a Riemann solver-free numerical scheme for high-Mach number hyperbolic equations. Here we especially…
A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…
Within the framework of Gaussian equivalent representation method a new procedure of obtaining equations of state for simple liquids is discussed in some technical details. The developed approach permits one to compute partition and…
We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…
We study the radial distribution of pressure, density, temperature and flow velocity fields at different times in a two dimensional hard sphere gas that is initially at rest and disturbed by injecting kinetic energy in a localized region…
This paper presents a molecular dynamics simulation of an inelastic gas, where collisions between molecules are characterized by a coefficient of restitution less than unity. The simulation employs an event-driven algorithm to efficiently…
We present the full thermodynamics of a fluid confined by an arbitrary external potential based on the virial expansion of the grand potential. The fluid may be classical or quantum and it is assumed that interatomic interactions are…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt and enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory and are compared with classical…