Related papers: Charge compensation at the interface between the p…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
The hypernetted chain/mean spherical approximation (HNC/MSA) integral equation is obtained and solved numerically for a totally asymmetric primitive model electrolyte around a spherical macroparticle. The ensuing radial distribution…
The electrical double layer at infinite flat solid surface was discussed with respect to the triple layer model. Charge density at the outer Helmholtz plane is assumed to be zero usually. However, the assumption causes the position of the…
We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as…
The work reviews on a general level various modified Poisson-Boltzmann equations and demonstrates their use on the specific system of charged particles at an interface. This system is special, first, because it exhibits the long-range…
Non-resonant second harmonic generation phase and amplitude measurements obtained from the silica:water interface at varying pH and 0.5 M ionic strength point to the existence of a nonlinear susceptibility term, which we call chi(3)X, that…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
We revisit the popular notion of effective or renormalized charge, which is a concept of central importance in the field of highly charged colloidal or polyelectrolyte solutions. Working at the level of a linear Debye-H\"uckel like theory…
We develop a general framework for the electrostatic analysis of point charges in multilayer planar structures with arbitrary layer thicknesses and material parameters. Starting from a Hankel-transform analysis, we derive alternative…
The paper presents a mean field theory of electrolyte solutions, extending the classical Debye-H\"{u}ckel-Onsager theory to provide a detailed description of the electrical conductivity in strong electrolyte solutions. The theory…
In polar-oxide interfaces, a certain number of monolayers (ML) is needed for conductivity to appear. This threshold for conductivity is explained by accumulating sufficient electric potential to initiate charge transfer to the interface.…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We model and simulate a nanopore sensor that selectively binds analyte ions. This binding leads to the modulation of the local concentrations of the ions of the background electrolyte (KCl), and, thus, to the modulation of the ionic current…
We study the electric double layer near a charged soft surface by using a mean-field approach including non-uniform size effect and solvent polarization. Based on a free energy model, electrostatic potential and number densities of water…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the homogeneous nucleation barrier. We find that the two…
Double perovskite oxides (DPOs) with two transition metal ions ($A_2$$BB^\prime$O$_6$) offer a fascinating platform for exploring exotic physics and practical applications. Studying these DPOs as ultrathin epitaxial thin films on single…
The general formula for the interaction potential between two point electric charges which contains the lowest order corrections to the vacuum polarization is derived and investigated. Analytical derivation of this formula is based on the…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capacitor exhibits an anomalous dependence on the applied…