Related papers: Finite field formalism for bulk electrolyte soluti…
In this paper, we consider the numerical approximation for a diffuse interface model of the two-phase incompressible inductionless magnetohydrodynamics problem. This model consists of Cahn-Hilliard equations, Navier-Stokes equations and…
Hypothesis. The dielectric constant of an electrolyte solution, which determines electrostatic interactions between colloids and interfaces, depends nonlinearly on the salinity and also on the type of salt. The linear decrement at dilute…
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)…
We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…
The basic continuum model for polar fluids is deceptively simple. The free energy integral consists of four terms: The coupling of polarization to an external field, the electrostatic energy of the induced electric field interacting with…
Nanofluidic devices prompts unconventional ion transports appealing to energy and information technologies, thanks to the susceptibility of confined electric double layers (EDL) to various external physical fields. Although experimental…
We study the linear response to an external electric field of a system of fermions in a lattice at zero temperature. This allows to measure numerically the Euclidean conductivity which turns out to be compatible with an analytical…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Electrohydrodynamics is crucial in many nanofluidic and biotechnological applications. In such small scales, the complexity due to the coupling of fluid dynamics with the dynamics of ions is increased by the relevance of thermal…
Electric field dynamics at a positive ion imbedded in an electron gas is considered using a semiclassical description. The dependence of the field autocorrelation function on charge number is studied for strong ion-electron coupling via MD…
We have developed a field theory for strongly coupled Coulomb fluids, via introducing new functional--integral transformation of the electrostatic interaction energy. Our formalism not only reproduces the Lieb--Narnhofer lower bound, but…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
We theoretically study the electrokinetic transport properties of nano-fluidic devices under the influence of a pressure, voltage or salinity gradient. On a microscopic level the behaviour of the device is quantified by the Onsager matrix…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
We critically examine a broad class of explicitly polarisable soft solvent models aimed at applications in dissipative particle dynamics. We obtain the dielectric permittivity using the fluctuating box dipole method in linear response…
This paper focuses on the analysis of a free energy functional, that models a dilute suspension of magnetic nanoparticles in a two-dimensional nematic well. The {\it first part} of the article is devoted to the asymptotic analysis of global…
We consider a coupled system of Navier-Stokes and Nernst-Planck equations, describing the evolution of the velocity and the concentration fields of dissolved constituents in an electrolyte solution. Motivated by recent applications in the…