Related papers: Interplay between the ionic and electronic density…
The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with…
Electro-osmosis (EO) is a powerful tool to manipulate liquids in micro and nanofluidic systems. While EO has been studied extensively at liquid-solid interfaces, the case of liquid-vapor interfaces, found e.g. in foam films and bubbles,…
We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of \emph{trans}-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron in the…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly through the use of Molecular Dynamics simulations. Despite the…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
In this fluid dynamics video, results from high fidelity numerical simulations are presented, which have been carried out to study the flow and droplet dynamics of liquid sheets formed by two impinging jets. A three-dimensional…
We report on recent progress in the physical and numerical modeling of compressible two-phase flows that involve phase transition between the liquid and gaseous state of the fluid. The high-speed dynamics of cavitation bubbles is studied in…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Electron dynamics in the bulk and at the surface of solid materials are well known to play a key role in a variety of physical and chemical phenomena. In this article we describe the main aspects of the interaction of low-energy electrons…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
The early stages of high energy heavy ion collisions are studied in the Color Glass Condensate framework, with a real-time classical lattice simulation. When increasing the coupling constant, we observe a rapid increase of the ratio of…
Electron gases in metals are described as quantum charged Newtonian viscous fluids experiencing Ohmic Darcy friction on the solid lattice ions as well. The dispersion relation of the electron acoustic waves is derived, which shows the…
We present a numerical study of emulsions in homogeneous and isotropic turbulence at $Re_\lambda=137$. The problem is addressed via Direct Numerical Simulations (DNS), where the Volume of Fluid (VOF) is used to represent the complex…
Experimental studies were carried out on the motions and transformations of liquid metal in ionic liquid under applied electric field. The induced vortex rings and flows of ionic liquid were determined via the photographs taken sequentially…
Many vesicles have a spherical resting shape and exposure to fluid flows induces an exchange between sub-optical area and visible (systematic) deformation, while the total area is conserved. The dynamics which controls the exchange between…
A non-perturbative theory is presented which allows to calculate the solvation free energy of polarizable ions near a water-vapor and water-oil interfaces. The theory predicts that larger halogen anions are adsorbed at the interface, while…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…