Related papers: Macroscopic Dielectric Constant for Microstructure…
Dielectric properties are intimately related to the content and composition of the liquid phase present in micro- and mesoporous materials. The presence of ions is recognized to affect the dielectric response of electrolytes in a complex…
We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory involving number and polarisation densities. In the…
We study the variation of the dielectric response of a dielectric liquid (e.g. water) when a salt is added to the solution. Employing field-theoretical methods we expand the Gibbs free-energy to first order in a loop expansion and calculate…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
A theoretical approach is proposed to calculate an effective dielectric constant of a matrix disperse system (MDS) of metallic particles (spheres) randomly distributed and embedded in a uniform dielectric medium. Deviations from the…
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite temperature…
The Thomas-Fermi (TF) approximation for the static dielectric constant of a three-dimensional electron liquid can be derived from minimizing the TF local-density approximation for the kinetic-energy functional. Here we show that this…
In this work, the uncertainties in the dielectric constants of polar liquids, computed using molecular dynamics (MD) simulations, are compared for two different calculations schemes. Expressions of the uncertainty are derived for the…
We have determined the response time of dilute electrorheological fluids (ER) in drag flow from the dynamic dielectric response. On the basis of a kinetic rate equation a new formula was derived to approximate the experimental…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
It is well known that sedimentary rocks having same porosity can have very different pore size distribution. The pore distribution determines many characteristics of the rock among which, its transport property is often the most useful.…
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of the…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional thoery, using a real-space representation of the electron wave functions and calculating the dynamics in real time. The…
A quantitative comparison between the experimental microstructure of a sedimentary rock and three theoretical models for the same rock is presented. The microstructure of the rock sample (Fontainebleau sandstone) was obtained by…
The dynamic response of an interacting electron system is determined by an extension of the relaxation-time approximation forced to obey local conservation laws for number, momentum and energy. A consequence of these imposed constraints is…
The dielectric Debye relaxation in monohydroxy alcohols has been subject of long-standing scientific interest and is presently believed to arise from the relaxation of transiently H-bonded supramolecular structures. Therefore, its…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…