Related papers: Modelling and Simulation of Heterogeneous Reaction…
Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value…
The simulation of rarefied gas flow based on the Boltzmann equation is challenging, especially when the gas mixtures have disparate molecular masses. In this paper, a computationally tractable kinetic model is proposed for monatomic gas…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
Restricted path integral Monte Carlo simulations are used to calculate the equilibrium properties of hydrogen in the density and temperature range of $9.83 \times 10^{-4}\rm \leq \rho \leq 0.153 \rm gcm^{-3}$ and $5000 \leq T \leq 250 000…
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 numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system perturbed by an external harmonic…
A numerical model is presented, designed to simulate the kinetic and thermal behaviour of a porous pellet in which any gas-solid reaction is taking place. Its novelty consists in the fact that it can deal with reactions whether they are…
We present a method which extends Monte Carlo studies to situations that require a large dynamic range in particle number. The underlying idea is that, in order to calculate the collisional evolution of a system, some particle interactions…
Self-oscillations in some oxidation reactions on metal catalysts are associated with periodic oxidation/reduction of the catalyst surface. If the reaction proceeds in a flow reactor at atmospheric pressure, then the reaction dynamics is…
Kinetics of model catalytic processes proceeding on inhomogeneous surfaces is studied. We employ an extended mean-field model that takes into account surface inhomogeneities. The influence of surface diffusion of adsorbent on the kinetics…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
Reactive flows for rarefied gas mixtures involve a multi-scale transport characterized by particle collisions and free streaming, and non-equilibrium physics containing multi-species interactions, and chemical non-equilibrium. These flows…
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface…
Simulating complex gas flows from turbulent to rarefied regimes is a long-standing challenge, since turbulence and rarefied flow represent contrasting extremes of computational aerodynamics. We propose a multiscale method to bridge this…
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…
We implemented a fast Reciprocal Monte Carlo algorithm, to accurately solve radiative heat transfer in turbulent flows of non-grey participating media that can be coupled to fully resolved turbulent flows, namely to Direct Numerical…
Gas-radiation coupling critically influences hypersonic reentry flows, where extreme temperatures induce pronounced non-equilibrium gas and radiative heat transport. Accurate and efficient simulation of radiative gas dynamics is therefore…
A kinetic model is proposed for rarefied flows of molecular gas with rotational and temperature-dependent vibrational degrees of freedom. The model reduces to the Boltzmann equation for monatomic gas when the energy exchange between the…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…