Related papers: Modified Poisson-Nernst-Planck model with Coulomb …
A theoretical analysis of Coulomb systems on lattices in general dimensions is presented. The thermodynamics is developed using Debye-Huckel theory with ion-pairing and dipole-ion solvation, specific calculations being performed for 3D…
We present an analytical many-body formalism for systems of spherical particles carrying arbitrary free charge distributions and interacting in a polarizable electrolyte solution, that we model within the linearized Poisson--Boltzmann…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
Poisson-Boltzmann theory is the cornerstone for soft matter electrostatics. We provide novel exact analytical solutions to this non-linear mean-field approach, for the diffuse layer of ions in the vicinity of a planar or a cylindrical…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
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…
We present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are…
We present a theory for the equilibrium structure of polyelectrolyte solutions. The main element is a simple, new optimization scheme that allows theories such as the random phase approximation (RPA) to handle the harsh repulsive forces…
The Poisson Boltzmann equation is known for its success in describing the Debye layer that arises from the charge separation phenomenon at the silica/water interface. However, by treating only the mobile ionic charges in the liquid, the…
We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…
Experimental measurements of electron transport properties of molecular junctions are often performed in solvents. Solvent-molecule coupling and physical properties of the solvent can be used as the external stimulus to control electric…
We predict the thermodynamic behavior of bulk electrolytes from an ionic Hard-Core (HC) size-augmented self-consistent formalism incorporating asymmetrically the short- and long-range ion interactions via their virial and cumulant…
We study the classic problem of ion solvation within the continuum theory of Dipolar-Poisson models. In this approach an ion is treated as a point charge within a sea of point dipoles. Both the standard Dipolar-Poisson model as well as the…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
A theory is presented which allows us to accurately calculate the density profile of monovalent and multivalent counterions in suspensions of polarizable colloids or nano-particles. In the case of monovalent ions, we derive a weak-coupling…
The local balance equations for the density, momentum, and energy of a dilute gas of elastic or inelastic hard spheres, strongly confined between two parallel hard plates are obtained. The starting point is a Boltzmann-like kinetic…
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 determine the energy-level shift experienced by a neutral atom due the quantum electromagnetic interaction with a layered dielectric body. We use the technique of normal-mode expansion to quantize the electromagnetic field in the…
Coulomb collisions in plasmas are typically modeled using the Boltzmann collision operator, or its variants, which apply to weakly magnetized plasmas in which the typical gyroradius of particles significantly exceeds the Debye length.…