Related papers: Two-component electrolyte solutions with dipolar c…
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical organic electrolytes. However, recent experimental and…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known causes for the loss in battery voltage and capacity over…
It is shown that the dipole moment of polar (water, methanol, formamide, acetone and acetonitrile) molecules in the neighborhood of a cation is increased primarily by polarization from the bare electrostatic charge of the cation, although…
Electrohydrodynamic flows of weak electrolytes at the nanoscale are significantly influenced by the molecular structure of water-like polar solvents within the electric double layer (EDL). Moreover, unlike in microfluidics, at these length…
To gain some insight into electrochemical activity of dielectric colloids of technical and biomedical interest we investigate a model of dielectric nanosolution whose micro-constitution is dominated by dipolarions -- positively and…
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…
The aim of the paper is to study the renormalizations of the charge and of the screening length that appear in the large-distance behavior of the effective pairwise interaction between two charges in a dilute electrolyte solution, both…
Light-emitting electrochemical cells (LECs) are promising candidates for fully solution-processed lighting applications because they can comprise a single active-material layer and air-stable electrodes. While their performance is often…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
The use of aqueous electrolytes in energy storage devices is traditionally limited by the voltage stability window of water at 1.23 V. We present the use of a microemulsion based electrolyte which, although mostly water by mass, has a…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
Lithium-salt-based deep eutectic solvents, where the only cation is Li+, are promising candidates as electrolytes in electrochemical energy-storage devices like batteries. We have performed broadband dielectric spectroscopy on three such…
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 present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…
A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
We study the electric double layer near a charged soft surface by using a mean-field approach including non-uniform size effect and solvent polarization. Based on a free energy model, electrostatic potential and number densities of water…
We examine the role of the condensing agent in the formation of polyelectrolyte bundles, via grand-canonical Monte Carlo simulations. Following recent experiments we use linear, rigid divalent cations of various lengths to induce…