Related papers: Diffusion Mechanisms in Lithium Disilicate Melt by…
We propose a four-component molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse-graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are…
Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
Molecular hydrogen is a fascinating candidate for quantum fluid showing bosonic and fermionic superfluidity. We have studied diffusion dynamics of thin films of H$_2$, HD and D$_2$ adsorbed on a glass substrate by measurements of…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
We perform Discrete Element Method (DEM) simulations of granular particles (polystyrene spheres) vibrated inside a cubic container. The study investigates the evolution of the packing fraction with and without rotational friction at…
In this article we formulate and solve the problem of molecular beam diffraction when each molecule consists of two interacting bodies. Then, using our results, we present the diffraction patterns for various molecular sizes employing the…
The interrelation of dynamic processes active on separated time-scales in glasses and viscous liquids is investigated using a model displaying two time-scale bifurcations both between fast and secondary relaxation and between secondary and…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
We study the spread of a quantum-mechanical wavepacket in a noisy environment, modeled using a tight-binding Hamiltonian. Despite the coherent dynamics, the fluctuating environment may give rise to diffusive behavior. When correlations…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
Thermodynamics and dynamics of a classical two-dimensional system with dipole-like isotropic repulsive interactions are studied systematically using extensive molecular dynamics (MD) simulations supplemented by appropriate theoretical…
In the presence of a chemically active particle, a nearby chemically inert particle can respond to a concentration gradient and move by diffusiophoresis. The nature of the motion is studied for two cases: first, a fixed reactive sphere and…
This paper models the classical diffusion of a main particle through a heatbath by means of a pre-limit microscopic representation of its drifted momentum and energy transfers at collision times. The collision point linear interpolated path…
The equation which describes a particle diffusing in a logarithmic potential arises in diverse physical problems such as momentum diffusion of atoms in optical traps, condensation processes, and denaturation of DNA molecules. A detailed…
We carry out direct numerical simulations of turbulent astrophysical media that explicitly track ionizations, recombinations, and species-by-species radiative cooling. The simulations assume solar composition and follows the evolution of…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…