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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.…
The electroosmotic transfer (ratio of velocity of liquid to electric current density) and conductivity of disperse system were calculated as functions of volume fraction of disperse particles. The considered model of electric double layer…
The concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems. We show that the topological properties of the ELF in 2D are considerably simpler than in molecules studied previously. We compute…
Porous electrodes{made of hierarchically nanostructured materials{are omnipresent in various electrochemical energy technologies from batteries and supercapacitors to sensors and electrocatalysis. Modeling the system-level macroscopic…
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene…
The electrostatic interaction between colloidal particles trapped at the interface between two immiscible electrolyte solutions is studied in the limit of small inter-particle distances. Within an appropriate model exact analytic…
The surface charge of a water interface determines many fundamental processes in physical chemistry and interface science, and it has been intensively studied for over a hundred years. We summarize experimental methods to characterize the…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
A Poisson-Boltzmann approach is used to determine the double-layer integral and differential capacitances in a finite-length situation for an electrolytic cell. By means of simple analytical calculations, it is shown how these quantities…
We study the electrode polarization behaviour of different Na-Ca-phosphosilicate glasses by measuring the differential capacitance between blocking Pt electrodes. At low applied dc bias voltages, we detect a linear capacitance regime with…
Polar discontinuities occurring at interfaces between two different materials constitute both a challenge and an opportunity in the study and application of a variety of devices. In order to cure the large electric field occurring in such…
The standard Maxwell formulation of the problem of polarized dielectrics suffers from a number of difficulties, both conceptual and practical. These difficulties are particularly significant in the case of liquid interfaces, where the…
The coupling of electric fields to the mechanics of lipid membranes gives rise to intriguing electromechanical behavior, as, for example, evidenced by the deformation of lipid vesicles in external electric fields. Electromechanical effects…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Passivating solid-electrolyte interphase (SEI) films arising from electrolyte decomposition on low-voltage lithium ion battery anode surfaces are critical for battery operations. We review the recent theoretical literature on electrolyte…
Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…
Periodic supercell models of electric double layers formed at the interface between a charged surface and an electrolyte are subject to serious finite size errors and require certain adjustments in the treatment of the long-range…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
The open water surface is known to be charged. Yet, the magnitude of the charge and the physical mechanism of the charging remain unclear, causing heated debates across the scientific community. Here we directly measure the charge Q of…