Related papers: Real space electrostatics for multipoles. III. Die…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
Using classical density functional theory (DFT) in a modified mean-field approximation we investigate the fluid phase behavior of quasi-two dimensional dipolar fluids confined to a plane. The particles carry three-dimensional dipole moments…
We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces. The dielectric constant (susceptibility) of the interface is defined by exact…
We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The…
A computer adapted fluctuation formula for the calculation of the wavevector- and frequency-dependent dielectric permittivity for interaction site models of polar fluids within the Ewald summation technique is proposed and applied to…
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential…
Simulations of water near extended hydrophobic spherical solutes have revealed the presence of a region of depleted density and accompanying enhanced density fluctuations.The physical origin of both phenomena has remained somewhat obscure.…
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 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…
The standard Maxwell formulation of the problem of polarized dielectrics suffers from a number of difficulties, both conceptual and practical. These difficulties are particularly significant in the case of liquid interfaces, where the…
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 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…
We develop a method for modeling and simulating a class of two-phase flows consisting of two immiscible incompressible dielectric fluids and their interactions with imposed external electric fields in two and three dimensions. We first…
The theoretical investigations on electrorheological (ER) fluids are usually concentrated on monodisperse systems. Real ER fluids must be polydisperse in nature, i.e., the suspended particles can have various sizes and/or different…
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 introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat acts only on a relative velocity along the interatomic axis.…
Recent progress in studying the physics of amorphous solids has revealed that mechanical strains can be strongly screened by the formation of plastic events that are typically quadrupolar in nature. The theory stipulated that gradients in…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
In this paper we suggest a method to observe remote interactions of spatially separated dipolar quantum fluids, and in particular of dipolar excitons in GaAs bilayer based devices. The method utilizes the static electric dipole moment of…