相关论文: Poisson-Boltzmann formulary: Third edition
A variational approach is used to develop a robust numerical procedure for solving the nonlinear Poisson-Boltzmann equation. Following Maggs et al., we construct an appropriate constrained free energy functional, such that its…
Using Poisson-Boltzmann equation and linear response theory, we derive an effective interaction potential due to a fixed charge distribution in a solution containing polyelectrolytes and point salt. We obtain an expression for the effective…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
The Poisson-Nernst-Planck (PNP) system is a standard model for describing ion transport. In many applications, e.g., ions in biological tissues, the presence of thin boundary layers poses both modelling and computational challenges. In this…
The Poisson-Boltzmann equation (PBE) is a relevant partial differential equation commonly used in biophysical applications to estimate the electrostatic energy of biomolecular systems immersed in electrolytic solutions. A conventional mean…
From a multiple scale analysis, we find an analytic solution of spherical and cylindrical Poisson-Boltzmann theory for both a 1:2 (monovalent co-ions, divalent counter-ions) and a 2:1 (reversed situation) electrolyte. Our approach consists…
In this paper, the Rational Jacobi (RJ) collocation method is proposed to approximate the solution of the boundary layer flow of an Eyring-Powell fluid over a stretching sheet. This equation is nonlinear and by applying Quasilinearization…
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…
A modified Poisson-Nernst-Planck system in a bounded domain with mixed Dirichlet-Neumann boundary conditions is analyzed. It describes the concentrations of ions immersed in a polar solvent and the correlated electric potential due to the…
X-ray reflectivity studies demonstrate the condensation of a monovalent ion at the electrified interface between electrolyte solutions of water and 1,2-dichloroethane. Predictions of the ion distributions by standard Poisson-Boltzmann…
Here we investigate a limiting case of the theory for aggregation and gelation in the electrical double layer (EDL) of ionic liquids (ILs). The limiting case investigated only accounts for ion pairs, ignoring the possibility of larger…
We present theoretical work in which the degree of electrostatic coupling across a charged lipid bilayer in aqueous solution is analyzed on the basis of nonlinear Poisson-Boltzmann theory. In particular, we consider the electrostatic…
We study finite-difference approximations of both Poisson and Poisson-Boltzmann (PB) electrostatic energy functionals for periodic structures constrained by Gauss' law and a class of local algorithms for minimizing the finite-difference…
We determine properties of the lattice Boltzmann method for semiclassical fluids, which is based on the Boltzmann equation and the equilibrium distribution function is given either by the Bose-Einstein or the Fermi-Dirac ones. New…
A concentrated suspension of lamellar colloidal particles (e. g. clay) is modelled by considering a single, uniformly charged, finite platelet confined with co- and counterions to a Wigner-Seitz (WS) cell. The system is treated within…
Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of the polymeric ionic liquid on a charged conductive electrode. Taking into…
Mean-field theory is used to model polyelectrolyte adsorption and the possibility of overcompensation of charged surfaces. For charged surfaces that are also chemically attractive, the overcharging is large in high salt conditions,…
To accurately model the electron density and polarization, a polarizable multipole (PM) model using the AMOEBA force field has been introduced \cite{Ren:2003, Shi:2013} recently. In the AMOEBA force field, the traditional point atomic…
A model is presented for the solution of electrokinetic phenomena of colloidal suspensions in fluid mixtures. We solve the discrete Boltzmann equation with a BGK collision operator using the lattice Boltzmann method to simulate binary fluid…
The electro-osmotic flow through a channel between two undulated surfaces induced by an external electric field is investigated. The gap of the channel is very small and comparable to the thickness of the electrical double layers. A lattice…