Related papers: Simulated surface diffusion in nanoporous gold and…
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…
Motivated by recent research of Nikitin et al. (J.Phys.D vol. 49, 055301(2009)), we examine the effects of interatomic interactions on adatom surface diffusion. By using a mean-field approach in the random walk problem, we derive a…
The random deposition model must be enriched to reflect the variety of surface roughness due to some material characteristics of the film growing by vacuum deposition or sputtering. The essence of the computer simulation in this case is to…
Passive particle transport through narrow channels is well studied, while for active particle systems, it is not well understood. Here, we demonstrate the active control of the transport through a nanopore via mean-field analysis and…
The evaporation of sessile droplets on a flat surface involves a complex interplay between phase change, diffusion, advection and surface forces. In an attempt to significantly reduce the complexity of the problem and to make it manageable,…
We report the results of a density-functional study of the diffusion of Pt dimers on the (111) surface of Pt. The calculated activation energy of 0.37 eV is in {\em exact} agreement with the recent experiment of Kyuno {\em et al.}…
We study the motion of a particle sliding under the action of an external field on a stochastically fluctuating one-dimensional Edwards-Wilkinson surface. Numerical simulations using the single-step model shows that the mean-square…
We present a combined experimental and theoretical study of the self-diffusion of ammonia on exfoliated graphite. Using neutron time-of-flight spectroscopy we are able to resolve the ultrafast diffusion process of adsorbed ammonia, NH$_3$,…
Motivated by often contradictory literature reports on size dependence of surface energy of gold nanoparticles, we performed an atomistic study combining molecular dynamics and \textit{ab initio} calculations. We show that in the case of Au…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics (MD) simulations. A generic 3D tin crystal…
Existing energy balance models, which estimate maximum droplet spreading, insufficiently capture the droplet spreading from low to high Weber and Reynolds numbers and contact angles. This is mainly due to the simplified definition of the…
In this paper we develop a model to describe the diffusion process in a porous medium. For the observed decrease in current yield, we propose other causes than difference in diffusivity, which we consider unaltered by the porous medium. The…
We prove a short time existence result for a system consisting of a geometric evolution equation for a hypersurface and a parabolic equation on this evolving hypersurface. More precisely, we discuss a mean curvature flow scaled with a term…
In charged nanopores, ionic diffusion current reflects the ionic selectivity and ionic permeability of nanopores which determines the performance of osmotic energy conversion, i.e. the output power and efficiency. Here, theoretical…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
Here we report a surface curvature-induced directional movement phenomenon, based on molecular dynamics simulations, that a nanoscale water droplet at the outer surface of a graphene cone always spontaneously moves toward the larger end of…
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…
The effects of surface chemical doping on spin transport in graphene are investigated by performing non-local measurements in ultrahigh vacuum while depositing gold adsorbates. We demonstrate manipulation of the gate-dependent non-local…
Conventional heat carrier liquids have demonstrated remarkable enhancement in heat and mass transfer when nanoparticles were suspended in them. These liquid-nanoparticle suspensions are now known as Nanofluids. However the relationship…