相关论文: Interdigitated ring electrodes: Theory and experim…
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…
Periodic configurations of electrodes, in particular of microelectrodes, have been of interest since the advent of microfabrication. In this report, theory which is common to any periodic cell (or any cell that can be extended periodically)…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
A simple optimization scheme is used to compute the density-density response function of an electron liquid. Higher order terms in the perturbation expansion beyond the random phase approximation are summed approximately by enforcing the…
The thesis presents investigations on the angular and mass distribution of fission fragments on heavy ion induced fission reactions. The present investigations address current issues in heavy ion induced fission reactions like finding the…
Atoms and ions of Lanthanides have multiple opens shells along with an open $4f^k$ subshell. This paper studies the effect of electron correlation in such systems and how wave functions can be determined for the accurate prediction of…
Faradaic deionization (FDI) is a promising technology for energy-efficient water desalination using porous electrodes containing redox-active materials. Herein, we demonstrate for the first time the capability of a symmetric FDI flow cell…
We present porous electrode theory for capacitive deionization (CDI) with electrodes containing nanoparticles that consist of a redox-active intercalation material. A geometry of a desalination cell is considered which consists of two…
Generator-collector experiments offer insights into the mechanisms of electrochemical reactions by correlating the product and generator currents. Most commonly, these experiments are performed using a rotating ring-disk electrode (RRDE).…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
We developed and experimentally verified an analytical model to describe diffusion of oligonucleotides from stable hydrogel beads. The synthesized alginate beads are Fe3+-cross-linked as well as polyelectrolyte-doped for uniformity and…
Heavy-ion storage rings have relatively large momentum acceptance which allows for multiple ion species to circulate at the same time. This needs to be considered in radioactive decay measurements of highly charged ions, where atomic charge…
The chronoamperometric measurements performed with rotating ring-disc electrode become a one of the standard techniques for the diffusion coefficient determination. However, the theoretical estimation of the transit time on which the…
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…
Using porous electrodes containing nickel hexacyanoferrate (NiHCF) nanoparticles, we construct and test a device for capacitive deionization in a two flow-channel device where the intercalation electrodes are in direct contact with an…
The electron transfer between an $F^{-}$ ion and $Cu(111)$ and $Ag(111)$ surfaces is studied by the wave packet propagation method in order to determine specifics of the charge transfer interaction between the negative ion and the metal…
Porous electrodes are fast emerging as essential components for next generation supercapacitors. Using porous structures of Co3O4, Mn3O4, alpha Fe2O3, and carbon, their advantages over the solid counterpart is unequivocally established. The…
A study of spherical maghemite nanoparticles on a two dimensional triangular array was carried out using a stochastic Landau-Lifshitz-Gilbert (sLLG) approach. The simulation method was first validated with a triangular array of simple…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…