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Microscopic surface diffusivity theory based on atomic ionization energy concept is developed to explain the variations of the atomic and displacement polarizations with respect to the surface diffusion activation energy of adatoms in the…
We present trends in the multilayer relaxations of several vicinals of Cu(100) and Cu(111) of varying terrace widths and geometry. The electronic structure calculations are based on density functional theory in the local density…
A new approach to the modeling of nonfree particle diffusion is presented. The approach uses a general setup based on geometric graphs (networks of curves), which means that particle diffusion in anything from arrays of barriers and pore…
Griffith's energetic criterion, or `energy balance', has for a century formed the basis for fracture mechanics; the energy flowing into a crack front is precisely balanced by the dissipation (fracture energy) at the front. If the crack…
Long-timescale simulations of the diffusion of a H$_2$O admolecule on the (0001) basal plane of ice Ih were carried out over a temperature range of 100 to 200 K using the adaptive kinetic Monte Carlo method and TIP4P/2005f interaction…
Plasma-based accelerators have made impressive progress in recent years. However, the beam energy spread obtained in these accelerators is still at ~ 1 % level, nearly one order of magnitude larger than what is needed for challenging…
We present an exact calculation of the mean first-passage time to a small target on the surface of a 2D or 3D spherical domain, for a molecule performing surface-mediated diffusion. This minimal model of interfacial reactions, which…
We reanalyzed the measurements made by Asakawa et al. [1] of the growth velocities of single-molecule-high steps on basal ice surfaces, as we believe the authors made a number of incorrect assumptions regarding ice growth parameters and…
Nanoscopic diffusion at surfaces normally takes place when an adsorbate jumps from one adsorption site to the other. Jump diffusion can be measured via quasi-elastic scattering experiments, and the results can often be interpreted in terms…
Astrophysical shocks are often studied in the high Mach number limit but weakly compressive fast shocks can occur in magnetic reconnection outflows and are considered to be a site of particle energization in solar flares. Here we study the…
We study the asymptotic speed of traveling fronts of the scalar reaction diffusion for positive reaction terms and with a diffusion coefficient depending nonlinearly on the concentration and on its gradient. We restrict our study to…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Based on a true phase space probability distribution function and an ensemble averaging procedure we have recently developed [Phys. Rev. E 65, 021109 (2002)] a non-Markovian quantum Kramers' equation to derive the quantum rate coefficient…
It is well known that elastic effects can cause surface instability. In this paper, we analyze a one-dimensional discrete system which can reveal pattern formation mechanism resembling the "step-bunching" phenomena for epitaxial growth on…
The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping…
We derive the equations that describe adsorption of diffusing particles onto a surface followed by additional surface kinetic steps before being transported across the interface. Multistage surface kinetics occurs during membrane protein…
Using molecular dynamics simulations, we show that free diffusion of a nanoscale particle (molecule) with asymmetric structure critically depends on the orientation in a finite timescale of picoseconds to nanoseconds. In a timescale of ~100…
The dispersion process in particulate porous media at low saturation levels takes place over the surface elements of constituent particles and, as we have found previously by comparison with experiments, can be accurately described by…
With the quantum diffusion approach the behavior of capture cross sections and mean-square angular momenta of captured systems are revealed in the reactions with deformed nuclei at subbarrier energies. The calculated results are in a good…
Energy minimality selects among possible configurations of a continuous body with and without cracks those compatible with assigned boundary conditions of Dirichlet-type. Crack paths are described in terms of curvature varifolds so that we…