Related papers: A molecular perspective on induced charges on a me…
A solid ionic conductor with cation conductivity in the interelectrode region is studied. Due to their large size, the anions are considered fixed and form a homogeneous neutralizing electric background. The model can be used to describe…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
A variational theory is developed to study electrolyte solutions, composed of interacting point-like ions in a solvent, in the presence of dielectric discontinuities and charges at the boundaries. Three important and non-linear…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
The electric double layer (EDL) that forms at the interface between metals and ionic solutions is at the heart of various energy technologies. Recent experimental data have challenged our traditional understanding of the EDL charging…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
In this thesis, the electrostatic interaction between two chemically identical colloids, both carrying constant surface potential is studied in the limit of short inter-particle separation at the interface of two immiscible fluids. Using an…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
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 review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
Ions in ionic liquids and concentrated electrolytes reside in a crowded, strongly-interacting environment, leading to the formation of discrete layers of charges at interfaces. Here, we propose a continuum theory that captures the…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
The standard model for diffuse charge phenomena in colloid science, electrokinetics and biology is the Poisson-Boltzmann mean-field theory, which breaks down for multivalent ions and large surface charge densities due to electrostatic…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…