Related papers: Potential and charge-carrier concentration distrib…
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…
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…
In this work, we develop an extended uniform potential (UP) model for a membrane nanopore by including two different charging mechanisms of the pore walls, namely by electronic charge and by chemical charge. These two charging mechanisms…
The charge and potential distributions for insulating particles approaching a substrate with regular insulating structures are studied by particle-in-cell numerical simulations. An elongated particle and substrate with elongated structures…
The association between polyelectrolytes (PEs) of the same size but opposite charge is systematically studied in terms of the potential of mean force (PMF) along their center-of-mass reaction coordinate via coarse-grained, implicit-solvent,…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
We apply the Dynamical Mean Field Theory to the problem of charge ordering. In the normal state as well as in the Charge Ordered (CO) state the existence of polarons, i.e. electrons strongly coupled to local lattice deformation, is…
This paper examines the response of electrolyte-saturated polymer gels, embedded with charged spherical inclusions, to a weak gradient of electrolyte concentration. These composites present a model system to study microscale electrokinetic…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
Charged systems with partially annealed charge disorder are investigated using field-theoretic and replica methods. Charge disorder is assumed to be confined to macroion surfaces surrounded by a cloud of mobile neutralizing counterions in…
Electrostatic patch potentials give rise to forces between neutral conductors at distances in the micrometer range and must be accounted for in the analysis of Casimir force experiments. In this paper we develop a quasi-local model for…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
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…
A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…
The electric field dielectric polarization-based separations mechanism represents a novel method for separating solutions at small length scales. An electric field gradient with a maximum strength of $\mathrm{0.4~MV/m}$ applied across a…
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…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
The distribution of voltage in sub-micron cellular domains remains poorly understood. In neurons, the voltage results from the difference in ionic concentrations which are continuously maintained by pumps and exchangers. However, it not…
The spatial variation and temporal variation in surface potential are important error sources in various precision experiments and deserved to be considered carefully. In the former case, the theoretical analysis shows that this effect…