Related papers: When atomic-scale resolution is not enough: Spatia…
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…
We investigate facility effects on a reduced-scale gridded ion thruster plume using a fully kinetic, three-dimensional Particle-in-Cell/Monte Carlo Collision (PIC-MCC) solver coupled with a Direct Simulation Monte Carlo (DSMC) neutral…
Chemical reactions are usually studied under the assumption that both substrates and catalysts are well mixed (WM) throughout the system. Although this is often applicable to test-tube experimental conditions, it is not realistic in…
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…
Monte Carlo Simulations of the Spatial Transport of Excitons in a Quantum Well Structure Yutaka Takahashi (Dep. of Electrical and Information Eng., Yamagata University) The in-plane spatial transport of nonequilibrium excitons in a GaAs…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
Mass transfer of gaseous components from rising bubbles to the ambient liquid depends not only on the chemical potential difference of the transfer component but also on the interfacial free energy and composition. The latter is strongly…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
This paper investigates the impact of particles on isothermal flow inside a lab-scale swirl combustor for a fixed inlet swirl number of 0.67 using steady-state CFD simulations. The combustor geometry and baseline conditions, with no…
Recent experiments on active materials, such as dense bacterial suspensions and microtubule-kinesin motor mixtures, show a promising potential for achieving self-sustained flows. However, to develop active microfluidics it is necessary to…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
A novel route to instabilities and turbulence in fluid and plasma flows is presented in kinetic Vlasov-Maxwell model. New kind of flow instabilities is shown to arise due to the availability of new kinetic energy sources which are absent in…
In this article, we propose a novel scalar-transport model for the simulation of scalar quantities in two-phase flows with a phase-field method (diffuse-interface method). In a two-phase flow, the scalar quantities typically have disparate…
Concentration gradients in a fluid along a reactive surface due to contrast in surface reactivity generate convective flows. These flows result from contributions by electro and diffusio osmotic phenomena. In this study we have analyzed…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
Cross-field neoclassical transport of heat, particles and momentum is studied in sharp density pedestals, with a focus on isotope and profile effects, using a radially global approach. Global effects -- which tend to reduce the peak ion…
Understanding the flow of liquid crystals in microfluidic environments plays an important role in many fields, including device design and microbiology. We perform hybrid lattice-Boltzmann simulations of a nematic liquid crystal flowing…
Using both dynamical density functional theory and particle-resolved Brownian dynamics simulations, we explore the flow of two-dimensional colloidal solids and fluids driven through a linear channel with a geometric constriction. The flow…
Collisionless suspensions of inertial particles (finite-size impurities) are studied in 2D and 3D spatially smooth flows. Tools borrowed from the study of random dynamical systems are used to identify and to characterise in full generality…
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…