Related papers: Dipolar Poisson-Boltzmann Approach to Ionic Soluti…
In this paper we develop a simple theory to study the effects of ionic size on ionic distributions around a charged spherical particle. We include a correction to the regular Poisson-Boltzmann equation in order to take into account the size…
We theoretically studied electric double layer by using the mean-field approach including the non-uniform size effect and the orientational ordering of water dipoles in electrolyte solution. Performing the minimization of the free energy,…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
The effective electrostatic interaction between a pair of colloids, both of them located close to each other at an electrolyte interface, is studied by employing the full, nonlinear Poisson-Boltzmann (PB) theory within classical density…
The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…
In this paper we propose a nonlinear elasticity model of macromolecular conformational change (deformation) induced by electrostatic forces generated by an implicit solvation model. The Poisson-Boltzmann equation for the electrostatic…
This work proposes a fast iterative method for local steric Poisson--Boltzmann (PB) theories, in which the electrostatic potential is governed by the Poisson's equation and ionic concentrations satisfy equilibrium conditions. To present the…
The electrostatic potential of a highly charged disc (clay platelet) in an electrolyte is investigated in detail. The corresponding non-linear Poisson-Boltzmann (PB) equation is solved numerically, and we show that the far-field behaviour…
We develop a model of interacting zwitterionic membranes with rotating surface dipoles immersed in a monovalent salt, and implement it in a field theoretic formalism. In the mean-field regime of monovalent salt, the electrostatic forces…
A Poisson-Fermi model is proposed for calculating activity coefficients of single ions in strong electrolyte solutions based on the experimental Born radii and hydration shells of ions in aqueous solutions. The steric effect of water…
Understanding the effect of inhomogeneity on the charge regulation and dielectric properties, and how it depends on the conformational characteristics of the macromolecules is a long-standing problem. In order to address this problem, we…
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…
The dielectric permittivity of salt water decreases on dissolving more salt. For nearly a century, this phenomenon has been explained by invoking saturation in the dielectric response of the solvent water molecules. Herein, we employ an…
Counterion distribution around an isolated flexible polyelectrolyte in the presence of a divalent salt is evaluated using the adsorption model [M. Muthukumar, J. Chem. Phys. {\bf 120}, 9343 (2004)] that considers Bjerrum length, salt…
We present two successive mean-field approximations for describing the mechanical properties and the swelling equilibrium of polyelectrolyte gels in contact with a salt solution. The first mean-field approximation reduces the many-chain…
Conformational characteristics of polyzwitterionic molecules in aqueous solutions are investigated using the variational method. Analytical relations are derived for the radius of gyration of a single polyzwitterionic chain as a function of…
The interaction of charges in dielectric materials is screened by the dielectric constant of the bulk dielectric. In dielectric theories, screening is assigned to the surface charge appearing from preferential orientations of dipoles along…
We study, by incorporating short-range ion-surface interactions, ionic profiles of electrolyte solutions close to a non-charged interface between two dielectric media. In order to account for important correlation effects close to the…
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…
The steady state of ions diffusion in polymer electrolytes at arbitrary applied voltage is analyzed in the framework of the Nernst-Planck-Poisson equation (NPP). The exact solution of the set of equations is found without the assumption of…