Related papers: Modelling and Simulation of Heterogeneous Reaction…
Through Monte Carlo simulations and the Associating Lattice Gas Model, the phases of a two-dimensional fluid under hydrophilic confinement are evaluated. The model, in its unconfined version, reproduces the anomalous behavior of water…
For the first time, we report a unified microscopic-macroscopic Monte Carlo simulation of gas-grain chemistry in cold interstellar clouds in which both the gas-phase and the grain surface chemistry are simulated by a stochastic technique.…
Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction. However, presently often a fundamental…
An accurate algorithm is proposed to improve the prediction of a particle in collision with a moving wall within the direct simulation Monte Carlo (DSMC) framework for the simulation of unsteady rarefied flows. This algorithm is able to…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
Subsurface sequestration of CO2 has received attention from the global scientific community in response to climate change concerns due to higher concentrations of CO2 in the atmosphere. Mathematical models have thus been developed to aid…
Light transport in strongly scattering porous photocatalytic materials governs the spatial distribution of absorbed photons and therefore the generation of charge carriers driving photocatalytic reactions. Yet translating measured optical…
We investigate both ensemble and time-averaged mean-squared displacements of particles in a polydisperse granular system in a homogeneous cooling state. The system contains an arbitrary number of species of different sizes and masses. The…
We investigate to what extend the replica-exchange Monte Carlo method is able to equilibrate a simple liquid in its supercooled state. We find that this method does indeed allow to generate accurately the canonical distribution function…
Fast and accurate predictions of uncertainties in the computed dose are crucial for the determination of robust treatment plans in radiation therapy. This requires the solution of particle transport problems with uncertain parameters or…
Multi-species modeling is implemented for the particle-based ellipsoidal statistical Bhatnagar-Gross-Krook (ESBGK) for monatomic species in the open-source plasma simulation suite PICLas. After a literature review on available multi-species…
We provide an overview of Monte Carlo algorithms based on Markovian stochastic dynamics of interacting and reacting many-particle systems not in thermal equilibrium. These agent-based simulations are an effective way of introducing students…
Hydrogen production as a clean, sustainable replacement for fossil fuels is gathering pace. Doubling the capacity of Paris-CDG airport has been halted, even with the upcoming Olympic Games, until hydrogen powered planes can be used. It is…
An attempt is made to simulate the homoepitaxial growth of a Si(111) surface by the kinetic Monte Carlo method in which the standard Solid-on-Solid model and the planar model of the (7x7) surface reconstruction are used in combination. By…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
We introduce the model of inelastic hard spheres with random restitution coefficient $\alpha$, in order to account for the fact that, in a vertically shaken granular system interacting elastically with the vibrating boundary, the energy…
Aims. Numerical test-particle simulations are a reliable and frequently used tool to test analytical transport theories and to predict mean-free paths. The comparison between solutions of the diffusion equation and the particle flux is used…
Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…
Monte Carlo simulations are powerful tools for understanding the effects of radiation interactions within detector devices allowing not only to evaluate typical estimates for experimental measurements and to serve as means for designing…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…