Related papers: Simulated surface diffusion in nanoporous gold and…
Gas permeation through nanoscale pores is ubiquitous in nature and plays an important role in a plethora of technologies. Because the pore size is typically smaller than the mean free path of gas molecules, their flow is conventionally…
The origin of the anomalously compliant behavior of nanoporous gold is studied by comparing the elasticity obtained from molecular dynamics (MD) and finite element method (FEM) simulations. Both models yield a compliance, which is much…
An analytical soluble model based on a Continuous Time Random Walk (CTRW) scheme for the adsorption-desorption processes at interfaces, called bulk-mediated surface diffusion, is presented. The time evolution of the effective probability…
We study the vicinal surface of the restricted solid-on-solid model coupled with the Langmuir adsorbates which we regard as two-dimensional lattice gas without lateral interaction. The effect of the vapor pressure of the adsorbates in the…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
High-performance osmotic energy conversion requires both large ionic throughput and high ionic selectivity, which can be significantly promoted by exterior surface charges simultaneously, especially for short nanopores. Here, we investigate…
Thin-film dewetting is classically governed by an adhesion-mediated spinodal instability in which curvature-driven diffusion controls post-rupture coarsening. We show that internal activity fundamentally restructures this instability. Using…
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
We study molecular diffusion in linear nanopores with different types of roughness in the so-called Knudsen regime. Knudsen diffusion represents the limiting case of molecular diffusion in pores, where mutual encounters of the molecules…
The evolution of the nanoporous structure of cylindrical sintered silver samples during high temperature aging, ranging from 200 {\textdegree}C to 350 {\textdegree}C for 350 min, is studied through in-situ Computed X-Ray Tomography.…
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…
Many applications require charge neutralisation of isolated test bodies and this has been successfully done using photoelectric emission from surfaces which are electrically benign(gold) or superconducting (niobium). Gold surfaces nominally…
The diffusion of a Janus rod-shaped nanoparticle in a dense Lennard-Jones fluid is studied using molecular dynamics (MD) simulations. The Janus particle is modeled as a rigid cylinder whose atoms on each half-side have different interaction…
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…
Upon the excitation by an ultrashort laser pulse the conditions in a material can drastically change, altering its optical properties and therefore the relative amount of absorbed energy, a quan- tity relevant for determining the damage…
Here the authors provide a generalized Chudley-Elliott expression for activated atom surface diffusion which takes into account the coupling between both low-frequency vibrational motion (namely, the frustrated translational modes) and…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
The mobility of surface electrons localized over helium films underlying solid substrates has been evaluated by solving the Boltzmann equation in the time relaxation approximation and the force balance equation in which an effective…
We study spreading of a droplet, with insoluble surfactant covering its capillary surface, on a textured substrate. In this process, the surfactant-dependent surface tension dominates the behaviors of the whole dynamics, particularly the…
The resistivity and the mobility of Carbon doped GaAs nanowires have been studied for different doping concentrations. Surface effects have been evaluated by comparing upassivated with passivated nanowires. We directly see the influence of…