Related papers: Ionic liquid-electrode interface: classification o…
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined…
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…
Electrical double layers (EDLs) arise when an electrolyte is in contact with a charged surface, and are encountered in several application areas including batteries, supercapacitors, electrocatalytic reactors, and colloids. In the modeling…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
The structure of the electrical double layer (EDL) formed near graphene in aqueous environments strongly impacts its performance for a plethora of applications, including capacitive deionization. In particular, adsorption and organization…
We present a study of the structure and differential capacitance of electric double layers of aqueous electrolytes. We consider Electric Double Layer Capacitors (EDLC) composed of spherical cations and anions in a dielectric continuum…
Ionic Liquids (ILs) are organic molten salts characterized by the total absence of solvent. They show remarkable properties: low vapor pressure, high ionic conductivity, high chemical, thermal and electrochemical stability. These…
The work develops the structure-dynamic approach in nanoionics for detailed description of non-stationary ion-transport processes in irregular potential relief (direct problem) and interpretation of ionic properties and characteristics of…
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring…
We present a description of the electronic structure of xenon within the density-functional theory formalism with the goal of accurately modeling dark-matter-induced ionisation in liquid xenon detectors. We compare the calculated electronic…
Ion transport across solid solid interfaces is often slower than through the bulk of a material, impeding the charge and discharge rate of batteries. Designing highly conductive interfaces is challenging due to the need to probe ion…
Using non-equilibrium molecular dynamics simulations and a coarse grained model of ionic liquids, we have investigated the impact that the shape and the intramolecular charge distribution of the ions have on the electrotuneable friction…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
We propose a model of ion-electron plasma (or nucleus-electron plasma) that accounts for the electronic structure around nuclei (i.e. ion structure) as well as for ion-ion correlations. The model equations are obtained through the…
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
The effect of ions has received one of the highest priorities in R&D for the damping rings of the International Linear Collider(ILC). It is detrimental to the performance of the electron damping ring. In this note, an update concerning the…
A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
We study the electronic properties of dual-gated electron-hole bilayers in which the two layers are separated by a perfectly opaque tunnel barrier. Combining an electrostatic and thermodynamic analysis with mean-field theory estimates of…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…