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We study hydrodynamic interactions of spherical particles in incident Poiseuille flow in a channel with infinite planar walls. The particles are suspended in a Newtonian fluid, and creeping-flow conditions are assumed. Numerical results,…
Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to…
The rapid interaction of highly energetic particle beams with matter induces dynamic responses in the impacted component. If the beam pulse is sufficiently intense, extreme conditions can be reached, such as very high pressures, changes of…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…
The inhomogeneity of the plasma pressure near a conducting electrode is a cause for introducing the surface tension associated with the plasma-electrode interface. We evaluate the dependence of the surface tension on the density of the…
Thermodynamics tells us to expect underwater contact between two hydrophobic surfaces to result in stronger adhesion compared to two hydrophilic surfaces. However, presence of water changes not only energetics, but also the dynamic process…
Plasma simulations are powerful tools for understanding fundamental plasma science phenomena and for process optimization in applications. To ensure their quantitative accuracy, they must be validated against experiments. In this work, such…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…
The linear stability analysis of an optically thin plasma where a general reaction proceeds, including chemical relaxation time effects, is carried out . A fifth order dispersion equation (instead of the fourth order one resulting when such…
ZnO nanoparticles (NP) of size less than around 20 nm inside a chamber exhibits complete reduction in their visible photoluminescence (PL) intensity when partial pressure of oxygen in the surrounding gaseous environment is decreased by…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
A mathematical model has been developed to simulate the kinetic and thermal behaviour of a porous solid pellet undergoing chemical reaction with a gas. The model describes the chemical reaction itself, the transfer of the gaseous species…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…
The electron and gas temperature of non-equilibrium argon plasma torch sustained by a focused 24 GHz microwave beam in the external atmosphere of air was measured by optical emission spectroscopy. The excitation temperature of argon atoms…
Some of the materials are more affected by oxidation than others. To elucidate the oxidation-induced degradation mechanisms in transition metal chalcogenides, the chemical effects in single layer MoS$_2$ and MoTe$_2$ were studied in situ in…
We introduce a simplified model of the electron-beam/plasma system to model the electrical breakdown caused by the inductive electric field created by a rapidly rising electron beam current. The rigid-beam model is a reduction to the…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Dense plasma environment affects the electronic structure of ions via variations of the microscopic electrical fields, also known as plasma screening. This effect can be either estimated by simplified analytical models, or by…