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The so-called negative electron compressibility refers to the lowering of the chemical potential of a metallic system when the carrier density increases. This effect has often been invoked in the past to explain the enhancement of the…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Supercapacitors, S-C - capacitors that take advantage of the large capacitance at the interface between an electrode and an electrolyte - have found many short-term energy applications. We concentrate here on optically induced, electrical…
Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution…
Stabilization and dispersion of electrical charge by colloids in non-polar media, such as nano-particles or inverse micelles, is significant for a variety of chemical and technological applications, ranging from drug delivery to e-ink. Many…
Electrochemical impedance spectra for battery electrodes are usually interpreted using models that assume isotropic active particles, having uniform current density and symmetric diffusivities. While this can be reasonable for amorphous or…
Supercapacitors are promising electrochemical energy storage devices due to their prominent performance in rapid charging/discharging rates, long cycle life, stability, etc. Experimental measurement and theoretical prediction on charging…
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structural features influencing the interfacial thermal transport…
We use Monte Carlo simulations to examine the simplest model of an ionic liquid, called the restricted primitive model, at a metal surface. We find that at moderately low temperatures the capacitance of the metal/ionic liquid interface is…
Adding porosity to battery electrodes is believed to be universally useful for adding space to accommodate volumetric expansion, electrolyte access to all active materials, helping to mitigate poor C-rate performance for thicker electrodes…
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 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…
The results of a study that helps understand the mechanisms of adsorption of polyelectrolytes on particles, using numerical simulation methods, specifically the one known as dissipative particle dynamics are reported here. The adsorption of…
The remarkably low experimental values of the capacitance data of carbon based materials in contact with water solvent needs to be explained from a microscopic theory in order to optimize the efficiency of these materials. We show that this…
An electrode contact-related mechanism for the operational instability of organic electronic devices is proposed and confirmed via observation of a water-induced change in charge-injection barrier eights at the…
The photonic density of states (PDS) of eigen polarizations (EPs) in cholesteric liquid crystal (CLC) cells with a defect layer inside are calculated. The dependences for the PDS and light intensity in the defect layer on the parameters…
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify the effects of ambient temperature and potential on the differential capacitance. We complemented molecular dynamics simulations with density functional…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
In this work, we use density functional theory calculations to demonstrate how spontaneous electric polarizations can be induced \textit{via} a hybrid improper ferroelectric mechanism in iodide perovskites, a family well-known to display…
Nanopores made with low dimensional semiconducting materials, such as carbon nanotubes and graphene slit pores, are used in supercapacitors. In theories and simulations of their operation, it is often assumed that such pores screen ion-ion…