Related papers: Electrolytes between dielectric charged surfaces: …
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
We develop a diffuse-interface continuum model for membrane electroporation that couples a phase field for pore geometry to a quasi-static electrolyte potential and a spatially varying leaky-dielectric model for the transmembrane voltage.…
When a Coulombic fluid is confined between two parallel charged plates, an exact relation links the difference of ionic densities at contact with the plates, to the surface charges of these boundaries. It no longer applies when the…
We characterize the dynamics of an electrolyte embedded in a varying-section channel under the action of a constant external electrostatic field. By means of molecular dynamics simulations we determine the stationary density, charge and…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…
We propose a new method to sum up electrostatic interactions in 2D slab geometries. It consists of a combination of two recently proposed methods, the 3D Ewald variant of Yeh and Berkowitz, J. Chem. Phys. 111 (1999) 3155, and the purely 2D…
We present a method of calculating the electric charge density of glass and silica surfaces in contact with aqueous electrolytes for two cases of practical relevance that are not amenable to standard techniques: surfaces of low specific…
Electrolytes play an important role in a plethora of applications ranging from energy storage to biomaterials. Notwithstanding this, the structure of concentrated electrolytes remains enigmatic. Many theoretical approaches attempt to model…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…
We investigate the ion distribution and overcharging at charged interfaces with dielectric inhomogeneities in the presence of asymmetric electrolytes containing polyvalent and monovalent ions. We formulate an effective "dressed counterion"…
Dilute solutions of strongly charged polymer electrolytes undergo, upon addition of multivaltent salt to the solutions, a phase transition from extended conformations to collapsed or bundled ones. Upon further addition of salt they…
A simple model of soap films with nonionic surfactants stabilized by added electrolyte is studied. The model exhibits charge regularization due to the incorporation of a physical mechanism responsible for the formation of a surface charge.…
We study the effective interaction mediated by strongly coupled Coulomb fluids between dielectric surfaces carrying quenched, random monopolar charges with equal mean and variance, both when the Coulomb fluid consists only of mobile…