Related papers: Molecular Dynamics Study of Self-Diffusion in Zr
Tungsten (W) is a material of choice for the divertor material due to its high melting temperature, thermal conductivity, and sputtering threshold. However, W has a very high brittle-to-ductile transition temperature and at fusion reactor…
A molecule traveling in a realistic propagation environment can experience stochastic interactions with other molecules and the environment boundary. The statistical behavior of some isolated phenomena, such as dilute unbounded molecular…
Dispersion curves to a oscillatory reaction-diffusion system with the self-consistent flow have obtained by means of numerical calculations. The flow modulates the shape of dispersion curves and characteristics of traveling waves. The point…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
One of the key questions to understanding the efficiency of diffusive shock acceleration of the cosmic rays (CRs) is the injection process from thermal particles. A self-consistent injection model based on the interactions of the…
The incorporation and diffusion of helium (He) with and without intrinsic vacancy defects in cubic ZrO$_{2}$ are investigated through first-principles total-energy calculations, in which the projector-augmented-wave (PAW) method with the…
Molecular transport maintains cellular structures and functions. For example, lipid and protein diffusion sculpts the dynamic shapes and structures on the cell membrane that perform essential cellular functions, such as cell signaling.…
We investigate the concentration dependence of surfactant diffusion in wormlike micellar solutions using dissipative particle dynamics simulations. The simulations show that the self-diffusion coefficient of surfactants exhibits a…
We introduce a simulation strategy to consistently couple continuum biomembrane dynamics to the motion of discrete biological macromolecules residing within or on the membrane. The methodology is used to study the diffusion of integral…
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…
Using transient grating spectroscopy (TGS) we measure the thermal diffusivity of tungsten exposed to different levels of 20 MeV self-ion irradiation. Damage as low as 3.2 x 10^-4 displacements per atom (dpa) causes a measurable reduction in…
We study self-diffusion and sedimentation in colloidal suspensions of nearly-hard spheres using the multiparticle collision dynamics simulation method for the solvent with a discrete mesh model for the colloidal particles (MD+MPCD). We…
The chemical disorder intrinsic to high entropy alloys inevitably creates diffuse scattering in their x-ray or neutron diffraction patterns. Through first principles hybrid Monte Carlo/molecular dynamics simulations of two BCC high entropy…
Transient microstructure in the diffuse interstellar medium has been observed towards galactic and extragalactic sources for decades, usually in lines of atoms and ions, and, more recently, in molecular lines. Evidently, there is a…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals…
The diffusion of an artificial active particle in a two-dimensional periodic pattern of stationary convection cells is investigated by means of extensive numerical simulations. In the limit of large P\'eclet numbers, i.e., for…
A space discrete approximation to a highly nonlinear reaction-diffusion system endowed with a stochastic dynamical boundary condition is analyzed and the convergence of the discrete scheme to the solution to the corresponding continuum…
Using a method of a Raman effect of light the heterodiffusion in molecular crystals is investigated by the example of p-dichlorobenzene in a p-dibromobenzene. The installation diagram and a procedure of a determination of diffusivities…
Diffusion is a fundamental aspect of transport processes in biological systems, and thus, in the development of life itself. And yet, the diffusive dynamics of active fluids with directed rotation, known as chiral fluids, has not been…