Related papers: Simulated surface diffusion in nanoporous gold and…
The enhancement of surface diffusion (DS) over the bulk (DV) in metallic glasses (MGs) is well documented and likely to strongly influence the properties of glasses grown by vapor deposition. Here, we use classical molecular dynamics…
Molecular dynamic simulations are used to study the heating of a gold nanorod of 2624 atoms. We show that roughening of surface {110} facets leads to a shape transformation and structural rearrangement of surface and bulk atoms in the rod,…
The diffusion of monovacancies in gold has been studied by computer simulation. Multiple jumps have been found to play a central role in the atomic dynamics at high temperature, and have been shown to be responsible for an upward curvature…
Access resistance indicates how well current carriers from a bulk medium can converge to a pore or opening, and is an important concept in nanofluidic devices and in cell physiology. In simplified scenarios, when the bulk dimensions are…
A limited mobility nonequilibrium solid-on-solid dynamical model for kinetic surface growth is introduced as a simple description for the morphological evolution of a growing interface under random vapor deposition and surface diffusion…
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under…
We study reaction-diffusion waves on curved two-dimensional surfaces, and determine the influence of curvature upon the nucleation and propagation of spatially localized waves in an excitable medium modelled by the generic FitzHugh-Nagumo…
An investigation of the effect of surface diffusion in random deposition model is made by analytical methods and reasoning. For any given site, the extent to which a particle can diffuse is decided by the morphology in the immediate…
A limited mobility nonequilibrium solid-on-solid dynamical model for kinetic surface growth is introduced as a simple description for the morphological evolution of a growing interface under random vapor deposition and surface diffusion…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
We explore the pressure of active particles on curved surfaces and its relation to other interfacial properties. We use both direct simulations of the active systems as well as simulations of an equilibrium system with effective (pair)…
We present a detailed molecular-dynamics study of the diffusion and coalescence of large (249-atom) gold clusters on graphite surfaces. The diffusivity of monoclusters is found to be comparable to that for single adatoms. Likewise, and even…
I examine the molecular dynamics of ice growth from water vapor, focusing on how the attachment kinetics can be augmented by edge-dependent surface diffusion. Although there are significant uncertainties in developing an accurate physical…
Coarsening of bicontinuous microstructures is observed in a variety of systems, such as nanoporous metals and mixtures that have undergone spinodal decomposition. To better understand the morphological evolution of these structures during…
Excess pore pressure in granular--fluid mixtures can transiently suppress frictional contacts and dramatically enhance flow mobility, yet its evolution is commonly modeled using constant effective diffusivities. Here we show that the…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
The paper presents results from kinetic Monte Carlo simulations of kinetic surface roughening using an important and experimentally relevant model of epitaxial growth -- the solid-on-solid model with Arrhenius dynamics. A restriction on…
Reaction-diffusion waves in multiple spatial dimensions advance at a rate that strongly depends on the curvature of the wave fronts. These waves have important applications in many physical, ecological, and biological systems. In this work,…
Atomic diffusion is usually understood as a succession of random, independent displacements of an adatom over the surface's potential energy landscape. Nevertheless, an analysis of Molecular Dynamics simulations of self-diffusion on Cu(111)…
We investigate the process by which a water molecule diffuses on the surface of an Al(111) electrode under constant bias voltage by first-principles density functional theory. To understand the diffusion path of the water on the Al(111), we…