Related papers: The crossover from collective motion to periphery …

Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these…

Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…

We study the global and the local transport and diffusion in the case of the standard map, by calculating the diffusion exponent $\mu$. In the global case we find that the mean diffusion exponent for the whole phase space is either $\mu=1$,…

In this thesis we present a kinetic Monte Carlo model for the description of epitaxial graphene growth. Experimental results suggest a growth mechanism by which clusters of 5 carbon atoms are an intermediate species necessary for nucleation…

Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…

One-dimensional non-equilibrium models of particles subjected to a coagulation-diffusion process are important in understanding non-equilibrium dynamics, and fluctuation-dissipation relation. We consider in this paper transport properties…

The possibility of different interpretations of the stochastic term (or calculi) in the overdamped Langevin equation for the motion of a particle in an inhomogeneous medium is often referred to as the "Ito--Stratonovich dilemma," although…

We present models for prediction of activation energy barrier of diffusion process of adatom (1-4) islands obtained by using data-driven techniques. A set of easily accessible features, geometric and energetic, that are extracted by…

Monte Carlo simulation is used to study the dynamical crossover from single file diffusion to normal diffusion in fluids confined to narrow channels. We show that the long time diffusion coefficients for a series of systems involving hard…

Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…

The crossover between dispersion patterns has been frequently observed in various systems. Inspired by the pathway-based kinetic model for E. coli chemotaxis that accounts for the intracellular adaptation process and noise, we propose a…

Behavior of the mixture of particles and dimers moving with different jump rates at reconstructed surfaces is described. Collective diffusion coefficient is calculated by the variational approach. Anisotropy of the collective particle…

We study the diffusion of a linear polymer in the presence of permeable membranes without excluded volume interactions, using scaling theory and Monte Carlo simulations. We find that the average time it takes for a chain with polymerization…

Cellular scale decision making is modulated by the dynamics of signalling molecules and their diffusive trajectories from a source to small absorbing sites on the cellular surface. Diffusive capture problems are computationally challenging…

Detailed KMC-MD (kinetic Monte Carlo-molecular dynamics) simulations of hyperthermal energy (10-100 eV) copper homoepitaxy have revealed a re-entrant layer-by-layer growth mode at low temperatures (50K) and reasonable fluxes (1 ML/s). This…

The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…

The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…

Single-layer atom or vacancy clusters in the presence of electromigration are studied theoretically assuming an isotropic medium. A variety of distinctive behaviors distinguish the response in the three standard limiting cases of periphery…

The shape evolution of two-dimensional islands through periphery diffusion biased by an electromigration force is studied numerically using a continuum approach. We show that the introduction of crystal anisotropy in the mobility of edge…

Although the equilibrium composition of many alloy surfaces is well understood, the rate of transient surface segregation during annealing is not known, despite its crucial effect on alloy corrosion and catalytic reactions occurring on…