Related papers: Spillover on supported catalysts - Dynamic Monte C…
We study the dynamical evolution of globular clusters using our 2D Monte Carlo code with the inclusion of primordial binary interactions for equal-mass stars. We use approximate analytical cross sections for energy generation from…
The deposition of a metal on a foreign substrate is studied by means of grand canonical Monte Carlo simulations and a lattice-gas model with pair potential interactions between nearest neighbors. The influence of temperature and surface…
The influence of nearest-neighbor diffusion on the decay of a metastable low-coverage phase (monolayer adsorption) in a square lattice-gas model of electrochemical metal deposition is investigated by kinetic Monte Carlo simulations. The…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
We consider a theoretical model for a binary mixture of colloidal particles and spherical emulsion droplets. The hard sphere colloids interact via additional short-ranged attraction and long-ranged repulsion. The droplet-colloid interaction…
Back-diffusion is the phenomenon by which random walkers revisit binding sites on a lattice. This phenomenon must occur on interstellar dust particles, slowing down dust-grain reactions, but it is not accounted for by standard rate-equation…
The purpose of this work is to use active particles to study the effect of facilitation on supercooled liquids. To this end we investigate the behavior of a model supercooled liquid doped with intermittently active and intermittently slowed…
Supported metal in the form of single atoms, clusters, and particles can individually or jointly affect the activity of supported heterogeneous catalysts. While the individual contribution of supported metal to the overall activity of…
The activity of catalytic materials is reduced during operation by several mechanisms, one of them being poisoning of catalytic sites by chemisorbed impurities or products. Here we study the effects of poisoning in two reaction-diffusion…
Understanding how the local environment of a single-atom catalyst affects stability and reactivity remains a significant challenge. We present an in-depth study of Cu1, Ag1, Au1, Ni1, Pd1, Pt1, Rh1, and Ir1 species on Fe3O4(001); a model…
We present results from a Monte Carlo simulation of a parallel collisionless shock undergoing particle acceleration. Our simulation, which contains parameterized scattering and a particular thermal leakage injection model, calculates the…
The nature of freezing and melting transitions for a system of model colloids interacting by a DLVO potential in a spatially periodic external potential is studied using extensive Monte Carlo simulations. Detailed finite size scaling…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
Reaction-diffusion systems where transition rates exhibit quenched disorder are common in physical and chemical systems. We study pair reactions on a periodic two-dimensional lattice, including continuous deposition and spontaneous…
We present kinetic Monte Carlo simulations exploring the nonequilibrium phase diagram of a modified Ziff-Gulari-Barshad (ZGB) dynamic lattice-gas model for the catalytic oxidation of carbon monoxide (CO) on a surface. The modified model…
The adsorption of a single multi-block $AB$-copolymer on a solid planar substrate is investigated by means of computer simulations and scaling analysis. It is shown that the problem can be mapped onto an effective homopolymer adsorption…
The effect of silica nanoparticles on transient microemulsion networks made of microemulsion droplets and telechelic copolymer molecules in water is studied, as a function of droplet size and concentration, amount of copolymer, and…
A driven Monte Carlo dynamics is introduced to study resistivity scaling in XY-type models in the phase representation. The method is used to study the phase transition of the three-dimensional XY spin glass with a Gaussian coupling…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model.…