Related papers: Investigating the Electrochemical Double Layer wit…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
We investigate a double-layer of penetrable ions near a charged wall. We find a new mechanism for charge reversal that occurs in the weak-coupling regime and, accordingly, the system is suitable for the mean-field analysis. The…
In this paper, a diffuse-interface lattice Boltzmann method (DI-LBM) is developed for fluid-particle interaction problems. In this method, the sharp interface between the fluid and solid is replaced by a thin but nonzero thickness…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
For a collisionless plasma in contact with a dielectric surface, where with unit probability electrons and ions are, respectively, absorbed and neutralized, thereby injecting electrons and holes into the conduction and valence band, we…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
We consider an osmotic equilibrium between bulk solutions of polyelectrolyte bounded by semipermeable membranes and separated by a thin film of salt-free liquid. Although the membranes are neutral, the counter-ions of the polyelectrolyte…
The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computational modelling of the electrified solid-liquid interface…
The contact value theorem was originally derived for Coulomb fluids of mobile charged particles in thermal equilibrium, in the presence of interfaces carrying a {\em uniform} surface charge density and in the absence of dielectric…
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) simulations, which provide the…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
The Inert Doublet Model (IDM) is a simple extension of the Standard Model (SM) that aims to address the naturalness problem, electroweak baryogenesis and accommodate a viable dark matter (DM) candidate, along with a rich phenomenlogy in…
Ion partitioning between different compartments (\emph{e.g.} a porous material and a bulk solution reservoir), known as Donnan equilibrium, plays a fundamental role in various contexts such as energy, environment, or water treatment. The…
Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems is the Siepmann-Sprik model developed for perfect metal…
We present a lattice-Boltzmann method that can simulate the coupled hydrodynamics and electrostatics equations of motion of a two-phase fluid as a means to model electrowetting phenomena. Our method has the advantage of modelling the…
Electrochemical phenomena in biology often unfold in confined geometries where micrometer- to millimeter-scale domains coexist with nanometer-scale interfacial diffuse charge layers. We analyze a model lipid membrane-electrolyte system…
In this work we analyze two classes of Density-Estimation techniques which can be used to consistently couple different kinetic models of the plasma-material interface, intended as the region of plasma immediately interacting with the first…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…