Related papers: Spillover on supported catalysts - Dynamic Monte C…
The dynamics of the discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is investigated by Monte Carlo simulations. The mobility of the growing surface was studied as a function of a small driving force…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Zr and Sc precipitate in aluminum alloys to form the Al\_3Zr\_xSc\_{1-x} compound which, for low supersaturations of the solid solution, exhibits the L1\_2 structure. The aim of the present study is to model at an atomic scale the kinetics…
In this work, we present an extensive computational study on the Ziff-Gulari-Barshad (ZGB) model extended in order to include the spatial diffusion of oxygen atoms and carbon monoxide molecules, both adsorbed on the surface. In our…
Copper-based catalysts are of particular interest for electrochemical reduction of CO$_2$ (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studies have focused on the addition of other elements as…
Adsorption on a boundary line confining a monolayer of particles self-assembling into clusters is studied by MC simulations. We focus on a system of particles interacting via competing interaction potential in which effectively short-range…
Bi$_2$Sr$_{2-x}$La$_x$CuO$_{6+\delta}$ (0$\leq x \leq$1.00) single crystals with high-quality have been grown successfully using the travelling-solvent floating-zone technique. The patterns of X-ray diffraction suggest high crystalline…
Accretion-induced collapse (AIC) is widely accepted to be one of the formation channels for millisecond pulsars (MSPs). Since the MSPs have high spindown luminosities, they can immediately start to evaporate their companion stars after…
Controlling the morphology of two-dimensional (2D) transition metal dichalcogenides (TMDs) plays a key role in their applications. Although chemical vapor deposition can achieve wafer-scale growth of 2D TMDs, a comprehensive theoretical…
As a model system of the adsorption process of anti-corrosion additives on a metal surface, molecular dynamics simulations of benzotriazole (BTA) molecules with copper slabs were completed. As a force field, ReaxFF was used to simulate both…
In the present paper, using a molecular dynamics simulation, we study a nature of melting of a two-dimensional ($2D$) system of classical particles interacting through a purely repulsive isotropic core-softened potential which is used for…
We study the effect of coadsorption of CO and O on a Ziff-Gulari-Barshad (ZGB) model with CO desorption (ZGB-d) for the reaction CO + O --> CO_2 on a catalytic surface. Coadsorption of CO on a surface site already occupied by an O is…
The propagation of light across 2D and 3D slabs of reflective colloidal particles in a fluid-like state has been investigated by simulation. The colloids are represented as hard spheres with and without an attractive square-well tail.…
The self-diffusion of two-dimensional small Ag islands (containing up to $10$ atoms) on Ag(111) surface has been studied using and self-learning kinetic Monte Carlo [J. Phys.: Condens. Matter 24, 354004 (2012)] simulations. A variety of…
The dynamics of a coupled two-component nonequilibrium system is examined by means of continuum field theory representing the corresponding master equation. Particles of species A may perform hopping processes only when particles of…
We study a variation of the trapping reaction, A+B->A, in which both the traps (A) and the particles (B) undergo diffusion, and the traps upon meeting react according to A+A->0 or A. This two-species reaction-diffusion system is known to…
Monte Carlo simulation, experiment and continuum theory are used to examine the anchoring exhibited by a nematic liquid crystal at a patterned substrate comprising a periodic array of rectangles that, respectively, promote vertical and…
We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
The sedimentation of a two dimensional suspension containing rods was studied by means of kinetic Monte Carlo (MC) simulations. An off-lattice model with continuous positional and orientational degrees of freedom was considered. The initial…