Related papers: Molecular Dynamics Study of Self-Diffusion in Zr
The bulk properties of convection in stellar and giant planet interiors are often assumed to be independent of the molecular diffusivities, which are very small. By contrast, simulations of this process in rotating, spherical shells, which…
Various biological cells secrete diffusing chemical compounds into their environment for communication purposes. Secretion usually takes place over the cell membrane in a spatially heterogeneous manner. Mathematical models of these…
A classical molecular static technique (CMST) and DFT calculations using SIESTA, are employed here to characterize the self diffusion and the tracer solute diffusion in the bulk of BCC diluted $FeCr$ alloy driven by both vacancy and…
Diffusion of dopants in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly sample-dependent, but the reasons for this are less well…
Theoretical analysis, which maps single molecule time trajectories of a molecular motor onto unicyclic Markov processes, allows us to evaluate the heat dissipated from the motor and to elucidate its dependence on the mean velocity and…
We report the first study of the dynamics of point defects, mono and di-vacancies, in a confined 2-D colloidal crystal in real space and time using digital video microscopy. The defects are introduced by manipulating individual particles…
Biomolecular condensates formed through the phase separation of proteins and nucleic acids are widely observed, offering a fundamental means of organizing intracellular materials in a membrane-less fashion. Traditionally, these condensates…
The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled,…
Recently, an analytical expression for the system size dependence and direction-dependence of self-diffusion coefficients for neat liquids due to hydrodynamic interactions has been derived for molecular dynamics (MD) simulations using…
We study passive scalar mixing by parallel shear flows in the presence of weak molecular diffusion. We recover the sharp uniform-in-diffusivity mixing rate for shear flows with finitely many critical points, recently proven in [1]. Our…
Diffusion can be strongly affected by ballistic flights (long jumps) as well as long-lived sticking trajectories (long sticks). Using statistical inference techniques in the spirit of Granger causality, we investigate the appearance of long…
During the formation of large-scale structures in the universe, weak internal shocks are induced within the hot ICM, while strong accretion shocks arise in the WHIM within filaments, and the warm-cold gas in voids surrounding galaxy…
The convective overshoot mixing plays an important role in stellar structure and evolution. However, the overshoot mixing is a long standing problem. The uncertainty of the overshoot mixing is one of the most uncertain factors in stellar…
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
We report results from the molecular dynamics simulations of a binary colloidal mixture subjected to an external potential barrier along one of the spatial directions at low volume fraction, {\phi} = 0.2. The variations in the asymmetry of…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
Diffusion of a two component fluid is studied in the framework of differential equations, but where these equations are systematically derived from a well-defined microscopic model. The model has a finite carrying capacity imposed upon it…
We investigate the effects of W incorporation into Cu-Zr thin film metallic glasses using molecular dynamics (MD) simulations combined with magnetron sputtering. All studies are carried out in the whole range of W concentrations (0 to 100…
We study the interface dynamics of a binary particle mixture in a rotating cylinder numerically. By considering only the particle motion in axial direction, it is shown that the initial dynamics can be well described by a one-dimensional…
We analyze point defect bulk and surface diffusion near the crystal-vacuum interface and show that bulk diffusion is altered by atomic reactions at the surface-vacuum boundary. A new atomic mechanism for point defect generation and…