Related papers: Interdigitated ring electrodes: Theory and experim…
Resonant inelastic X-ray scattering (RIXS) and X-ray absorption (XA) experiments at the iron L- and nitrogen K-edge are combined with high-level first principles restricted active space self-consistent field (RASSCF) calculations for a…
Electrochemical desalination devices that use redox-active cation intercalation electrodes show promise for desalination of salt-rich water resources with high water recovery and low energy consumption. While previous modeling and…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Gas-phase oxygen-rich iron oxide clusters Fe(O2)n+ (n=1-6), are produced in a molecular beam apparatus. Their stability and structure are investigated by measuring the fragmentation cross sections from collision-induced-dissociation…
Theoretical calculations of the mixed aggregation/coalescence (kFC) rate corresponding to a set of hexadecane-in-water nano-emulsions stabilized with sodium dodecyl sulphate (SDS) at different NaCl concentrations are presented. The rates…
The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…
The basic approach for measuring electron-ion recombination rate coefficients in merged-beams electron-ion collision experiments at heavy-ion storage rings is outlined. As an example experimental results for the low temperature…
Using time-dependent density functional theory (tdDFT) with exchange kernels we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ns in rows 1-6 of the periodic table. These are then integrated…
A combination of experimental measurements and numerical simulations are used to characterize the mechanical and electrochemical response of thin film amorphous Si electrodes during cyclic lithiation. Parameters extracted from the…
Analytical equations were found for interdigitated electrodes, which considered reversible electrode reactions and pure diffusion within confined spaces. A conformal transformation, obtained by the use of Jacobian elliptic functions, was…
Accurate theoretical results for interdigitated array of electrodes (IDAE) in semi-infinite cells can be found in the literature. However, these results are not always applicable when using finite cells. In this study, theoretical…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
This study investigates the ionization and excitation processes induced by electron impact between two configurations or superconfigurations. Rate coefficients are calculated for transition arrays or super-transition arrays rather than…
A dielectric solvation model is applied to the prediction of the equilibrium ionization of liquid water over a wide range of density and temperature with the objective of calibrating that model for the study of ionization in water of…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…
In this work we performed a detailed analysis on the calculation of 43 critical experiments from 6 experimental series all describing plutonium nitrate in aqueous solution contained in metal spheres. The underlying experimental data is…
The ZaP-HD sheared-flow-stabilized (SFS) Z-pinch device is a testbed for experimental investigation of plasma-electrode interactions. The graphite electrode is exposed to a high temperature, high density Z-pinch plasma while supplying large…
Relativistic atomic structure calculations for electric dipole E1, electric quadrupole E2 and magnetic dipole M1 transition probabilities among the first 80 fine-structure levels of Fe VI, dominated by configurations 3d^3, 3d^24s, and…
The electrochemical permeation test is one of the most used methods for characterising hydrogen diffusion in metals. The flux of hydrogen atoms registered in the oxidation cell might be fitted to obtain apparent diffusivities. The magnitude…