Related papers: Determining the Dielectric Constant of Solid/Liqui…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the solvent is treated as a dielectric continuum. This model is…
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…
The interface between the vapor and liquid phase of quadrupolar-dipolar fluids is the seat of an electric interfacial potential whose influence on ion solvation and distribution is not yet fully understood. To obtain further microscopic…
We studied dielectric properties of nano-sized liquid water samples confined in polymerized silicates MCM-41 characterized by the porous sizes \sim 3-10nm. We report the direct measurements of the dielectric constant by the dielectric…
We describe and illustrate a simple procedure for identifying a liquid interface from atomic coordinates. In particular, a coarse grained density field is constructed, and the interface is defined as a constant density surface for this…
We consider a classical (capillary) model for a one-phase liquid in equilibrium. The liquid (e.g. water) is subject to a volume constraint, it does not mix with the surrounding vapour (e.g. air), it may come into contact with solid supports…
We propose an accurate and energy-stable parametric finite element method for solving the sharp-interface continuum model of solid-state dewetting in three-dimensional space. The model describes the motion of the film\slash vapor interface…
We describe a method to calculate the electrical force acting on a sphere in a suspension of dielectric spheres in a host with a different dielectric constant, under the assumption that a spatially uniform electric field is applied. The…
We present an implementation of a fully variational formulation of an immersed method for fluid-structure interaction problems based on the finite element method. While typical implementation of immersed methods are characterized by the use…
Accurate modeling of physical and chemical processes in the interstellar medium requires detailed knowledge of how atoms and molecule adsorb on dust grains. However, the sticking coefficient, a number between 0 and 1 that measures the first…
The exchange contribution, $\Pi_1 ({\bf k}, 0)$, to the static dielectric function in the electron liquid is evaluated exactly. Expression for it is derived analytically in terms of one quadrature. The expression, as presented in Eq. (3) in…
The stability of the interface separating two immiscible incompressible fluids of different densities and viscosities is considered in the case of fluids filling a cavity which performs horizontal harmonic oscillation. There exists a simple…
We consider the problem of electrowetting on dielectric (EWoD). The system involves the dynamics of a conducting droplet, which is immersed in another dielectric fluid, on a dielectric substrate under an applied voltage. The fluid dynamics…
Molecular-level insight into interfacial water at buried electrode interfaces is essential in elucidating many phenomena of electrochemistry, but spectroscopic probing of the buried interfaces remains challenging. Here, using…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
We study a two-dimensional fluid of dipolar hard disks by Monte Carlo simulations in a square with periodic boundary conditions and on the surface of a sphere. The theory of the dielectric constant and the asymptotic behaviour of the…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
Fundamental quantities of turbulent flows, such as the dissipation constant $C_\varepsilon$ and the intermittency factor $\mu$, are examined in relation to each other for a broader class of non-ideal turbulent flows. In the context of the…
Accurate characterization of heat transport across solid-liquid interfaces is essential for thermal management in micro and nanoscale systems. Yet existing techniques often require prior knowledge of liquid properties, which complicates the…