Related papers: Kinetic Monte Carlo simulations of the grain-surfa…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
We propose a simple, versatile and fast computational model tounderstand the deviations from the well-known Kolmogorov-Johnson-Mehl-Avrami kinetic theoryfound in metal recrystallization and amorphous semiconductor crystallization. Our model…
We present a new dust extension to the Monte Carlo radiative transfer code crash, which enables it to simulate the propagation of ionizing radiation through mixtures of gas and dust. The new code is applied to study the impact of dust…
We created an efficient algorithm suitable for graphics processing units (GPUs) to perform Monte Carlo simulations of a subset of reaction-diffusion models. The algorithm uses techniques that are specific to GPU programming, and combines…
We have studied deuterium fractionation on interstellar grains with the use of an exact method known as the direct master equation approach. We consider conditions pertinent to dense clouds at late times when the hydrogen is mostly in…
Equilibrium sampling of the configuration space in disordered systems requires algorithms that bypass the glassy slowing down of the physical dynamics. Irreversible Monte Carlo algorithms breaking detailed balance successfully accelerate…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
An off-lattice, continuous space Kinetic Monte Carlo (KMC) algorithm is discussed and applied in the investigation of strained heteroepitaxial crystal growth. As a starting point, we study a simplifying (1+1)-dimensional situation with…
Continuous-time, random-walk Monte Carlo simulations of H2 formation on grains have been performed for surfaces that are stochastically heated by photons. We have assumed diffuse cloud conditions and used a variety of grains of varying…
We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes…
We study front propagation in the reversible reaction-diffusion system A + A <-> A on a 1-d lattice. Extending the idea of leading particle in studying the motion of the front we write a master equation in the stochastically moving frame…
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…
We propose a mean-field (MF) approximation for the recurrence relation governing the dynamics of $m$ species of particles on a square lattice, and we simultaneously perform Monte Carlo (MC) simulations under identical initial conditions to…
A new method, based on a Reverse Monte Carlo technique and aimed at the inverse problem in the analysis of interstellar (intergalactic) absorption lines is presented. We consider the process of line formation in media with a stochastic…
Scattering and absorption of X-rays by interstellar dust is calculated for a model consisting of carbonaceous grains and amorphous silicate grains. The calculations employ realistic dielectric functions with structure near X-ray absorption…
We investigate the effect of fragmentation on the homogeneous free cooling of inelastic hard spheres, using Boltzmann kinetic theory and Direct Monte Carlo simulations. We analyze in detail a model where dissipative collisions may…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
A Kinetic Monte Carlo (KMC) model was created to simulate the insertion of transmutation He atoms into nanostructured ferritic alloys (NFAs) under neutron irradiation. Interstitial He atoms migrate through the NFA until becoming trapped in…
We investigate the quality of structural models generated by the Reverse Monte Carlo (RMC) method in a typical application to amorphous systems. To this end we calculate surrogate diffraction data from a Li2O-SiO2 molecular dynamics (MD)…
The behavior of a Lattice Monte Carlo algorithm (if it is designed correctly) must approach that of the continuum system that it is designed to simulate as the time step and the mesh step tend to zero. However, we show for an algorithm for…