Related papers: Spillover on supported catalysts - Dynamic Monte C…
Rate-equation models are a widely-used and inexpensive tool for the simulation of interstellar chemistry under a range of physical conditions. However, their application to grain-surface chemical systems necessitates a number of simplifying…
We study by kinetic Monte Carlo simulations the catalytic oxidation of carbon monoxide on a surface in the presence of contaminants in the gas phase. The process is simulated by a Ziff-Gulari-Barshad (ZGB) model that has been modified to…
In high dimensions, reflective Hamiltonian Monte Carlo with inexact reflections exhibits slow mixing when the particle ensemble is initialised from a Dirac delta distribution and the uniform distribution is targeted. By quantifying the…
We investigate the behavior of a mixture of asymmetric colloidal dumbbells and emulsion droplets by means of kinetic Monte Carlo simulations. The evaporation of the droplets and the competition between droplet-colloid attraction and…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
Diffusion effect on chirality selection in a two-dimensional reaction-diffusion model is studied by the Monte Carlo simulation. The model consists of achiral reactants A which turn into either of the chiral products, R or S, in a solvent of…
Breakthrough experiments have newly explored the fascinating physics of dipolar quantum droplets and supersolids. The recent realization of dipolar mixtures opens further intriguing possibilities. We show that under rather general…
We implement a computer-assisted approach that, under appropriate conditions, allows the bifurcation analysis of the coarse dynamic behavior of microscopic simulators without requiring the explicit derivation of closed macroscopic equations…
Transient pump-probe optical reflectivity measurements of the nano/microsecond dynamics of a fully reversible, light-induced, surface-assisted metallization of gallium interfaced with silica are reported. The metallization leads to a…
We study the dynamics of quasi-two-dimensional concentrated suspensions of colloidal particles in active gels by computer simulations. Remarkably, we find that activity induces a dynamic clustering of colloids even in the absence of any…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
Two-dimensional melting transitions for model colloids in presence of a one-dimensional external periodic potential are investigated using Monte Carlo simulation and Finite Size Scaling techniques. Here we explore a hard disk system with…
Pd-based electro-catalysts are a key component to improve the methanol oxidation reaction (MOR) kinetics from alcohol fuel cells. However, the performance of such catalysts is degraded over time. To understand the microstructural/atomic…
Dynamics of spreading of viscous non - volatile fluid droplets on surfaces is modelled using a solid - on - solid model, which is studied with Monte Carlo simulations. Tendency for dynamical layering and surface attraction are in part…
We study the propagation of pulled fronts in the $A <-> \leftrightarrow A+A$ microscopic reaction-diffusion process using Monte Carlo (MC) simulations. In the mean field approximation the process is described by the deterministic…
Precipitation patterns emerging in a 2D moving front are investigated on the example of NaOH diffusing into a gel containing AlCl_3. The time evolution of the precipitate Al(OH)_3 can be observed since the precipitate redissolves in the…
The pressure driven Mott-transition in Chromium doped V2O3 films is investigated by direct electrical measurements on polycrystalline films with thicknesses down to 10 nm, and doping concentrations of 2%, 5% and 15%. A change in resistivity…
Low-cost transition metal high-entropy nanoalloys are emerging as sustainable alternatives to platinum group electrocatalysts. Synthesis conditions of single-phase solid solutions can alter phase stability, causing surface composition…
Here, a dynamical Monte-Carlo (DMC) method is used to study temperature-dependent dynamical magnetization of famous Mn2Ni system as typical example of single-chain magnets with strong magnetic anisotropy. Simulated magnetization curves are…
We present a kinetic Monte Carlo method for simulating chemical transformations specified by reaction rules, which can be viewed as generators of chemical reactions, or equivalently, definitions of reaction classes. A rule identifies the…