Related papers: Kinetic Monte Carlo simulations of the grain-surfa…
While most chemical reactions in the interstellar medium take place in the gas phase, those occurring on the surfaces of dust grains play an essential role. Chemical models based on rate equations including both gas phase and grain surface…
We present a lattice-gas (generalised Ising) model for liquid droplets on solid surfaces. The time evolution in the model involves two processes: (i) Single-particle moves which are determined by a kinetic Monte Carlo algorithm. These…
Grain-surface reactions play an essential role in interstellar chemistry, since dust grain catalyses reactions at its surface allowing for the formation of molecules. We used a chemical model in which both gas-phase and grain-surface…
Object kinetic Monte Carlo was employed to study the effect of dose rate on the evolution of vacancy microstructure in polycrystalline tungsten under neutron bombardment. The evolution was followed up to 1.0 displacement per atom (dpa) with…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…
We have used kinetic Monte Carlo (kMC) simulations of a lattice gas to study front fluctuations in the spreading of a non-volatile liquid droplet onto a solid substrate. Our results are consistent with a diffusive growth law for the radius…
We study the coupled two-species non-equilibrium reaction-controlled diffusion model introduced by Trimper et al. [Phys. Rev. E 62, 6071 (2000)] by means of detailed Monte Carlo simulations in one and two dimensions. Particles of type A may…
The methodology for modeling grain-surface chemistry has been greatly improved by taking into account the grain size and fluctuation effects. However, the reaction rate coefficients currently used in all practical models of gas-grain…
A simple stochastic model of solute drag by moving grain boundaries (GBs) is presented. Using a small number of parameters, the model describes solute interactions with GBs and captures nonlinear GB dynamics, solute saturation in the…
Many materials science phenomena, such as growth and self-organisation, are dominated by activated diffusion processes and occur on timescales that are well beyond the reach of standard-molecular dynamics simulations. Kinetic Monte Carlo…
Object kinetic Monte Carlo simulations were performed to study the impact of varying dose rate and grain size up to a dose of 1.0 dpa in pure, polycrystalline tungsten, subjected to a neutron irradiation having a PKA spectrum corresponding…
Grain surface chemistry and its treatment in gas-grain chemical models is an area of large uncertainty. Whilst laboratory experiments are making progress, there is still much that is unknown about grain surface chemistry. Further, the…
Diffusion in an evolving environment is studied by continuos-time Monte Carlo simulations. Diffusion is modelled by continuos-time random walkers on a lattice, in a dynamic environment provided by bubbles between two one-dimensional…
We study the dynamics of a viscous protoplanetary disc hosting a population of dust grains with a range of sizes. We compute steady-state solutions, and show that the radial motion of both the gas and the dust can deviate substantially from…
Two-component submonolayer growth on triangular lattice is qualitatively studied by kinetic Monte Carlo techniques. The hopping barrier governing surface diffusion of the atoms is estimated with an improved formula and using realistic pair…
An efficient method for the simulation of strained heteroepitaxial growth with intermixing using kinetic Monte Carlo is presented. The model used is based on a solid-on-solid bond counting formulation in which elastic effects are…
$H_2$ is the most abundant interstellar species. Its deuterated forms ($HD$ and $D_2$) are also significantly abundant. Huge abundances of these molecules could be explained by considering the chemistry occurring on the interstellar dust.…
The mobility of lighter species on the surface of interstellar dust grains plays a crucial role in forming simple through complex molecules. Carbon monoxide is one of the most abundant molecules, its surface diffusion on the grain surface…
Monte Carlo methods are state-of-the-art when it comes to dosimetric computations in radiotherapy. However, the execution time of these methods suffers in high-collisional regimes. We address this problem by introducing a kinetic-diffusion…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…