Related papers: Energy barriers for diffusion on stepped Pt(111) s…
We have performed classical and quantum dynamical simulations to calculate dynamical quantities for physical processes of atom - surface scattering, e.g., trapping probability and average energy loss, final angular distribution of a…
Thermal decay rate over an edge-shaped barrier at high dissipation is studied numerically through the computer modeling. Two sorts of the stochastic Langevin type equations are applied: (i) the Langevin equations for the coordinate and…
The diffusion of a particle in a crowded environment typically proceeds through three regimes: for very short times the particle diffuses freely until it collides with an obstacle for the first time, while for very long times diffusion the…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
We use analytic formulae obtained from a simple model of crystal growth by molecular--beam epitaxy to determine step--edge barriers to interlayer transport. The method is based on information about the surface morphology at the onset of…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
A reduced 1D model describing the non-linear hybrid LIGKA/HAGIS simulations was developed and successfully tested in [Carlevaro et al. PPCF 64, 035010 (2022)] addressing the ITER 15MA baseline scenario. In this paper, we introduce a…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
Protein folding processes are generally described statistically with the help of multidimensional free energy landscape, typically reduced to a 1-D free energy profile along good reaction co-ordinate. There are many physical parameters…
Biomolecular conformational transitions are usually modeled as barrier crossings in a free energy landscape. The transition paths connect two local free energy minima and transition path times (TPT) are the actual durations of the crossing…
Reaction probabilities as a function of total angular momentum and the resulting reaction cross-sections for the collision of open shell S($^1$D) atoms with para-hydrogen have been calculated in the kinetic energy range 0.09--10 meV (1--120…
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…
Anatase is a metastable polymorph of TiO$_2$. In contrast to the more widely-studied TiO$_2$ rutile, O vacancies (V$_\mathrm O$'s) are not stable at the anatase (101) surface. Low-temperature STM shows that surface V$_\mathrm O$'s, created…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
Particles diffusing near interfaces face anisotropic resistance to motion due to hydrodynamic interactions. While this has been extensively studied near \textit{hard} interfaces since the works of Lorentz and Brenner, our understanding of…
The vicinal Si(111) surface, inclined towards the [-1-12] direction, was investigated by scanning tunnelling microscopy and spot profile analysing low energy electron diffraction. It has been established that the surface, consisting of…
Diffusion of small two dimensional Cu islands (containing up to 10 atoms) on Cu(111) has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method. It is based on a database of diffusion processes and their…
A quantitative model of the mobility of functionalized particles at the interface is pivotal to understanding important systems in biology and nanotechnology. In this work, we investigate the emerging dynamics of particles anchored through…
We investigate numerically the blocking of two-dimensional bistable reaction diffusion fronts by geometric obstacles. Our goal is to derive quantitative criteria for front propagation in the presence of spatial heterogeneities. Using a…
We propose an experimental method to fully characterize the energy exchange of particles during the physical vapor deposition process of thin surface layers. Our approach is based on the careful observation of perturbations of the…