Related papers: How to adequately describe full range intercalatio…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…
The longitudinal (e,e') response function of 4He is calculated precisely with full final state interaction. The explicit calculation of the four-body continuum states is avoided by the method of integral transforms. Precision tests of the…
Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energy from 1 keV to 6.5 MeV. A nonpertubative time-dependent close-coupling method is applied to…
A model of a finite cylindrical ion channel through a phospholipid membrane of width $L$ separating two electrolyte reservoirs is studied. Analytical solution of the Poisson equation is obtained for an arbitrary distribution of ions inside…
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…
Solutions to the complementarity problem constructed in [1], generally, possess non-zero total charge. In natural sciences, bodies possessing non-zero total charge (ions and similar object) are considered as specific objects. Bodies…
We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
The complete $O(\alpha^2)$ correction to the long range interaction between neutral closed shell atoms is obtained, the relation to the asymptotic expansion of the known short range interaction at the atomic scale is presented and a general…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
In this work, we study the nonequilibrium statistical properties of the relaxation dynamics of a nanoparticle trapped in a harmonic potential. We report an exact time-dependent analytical solution to the Langevin dynamics that arises from…
The oxidation of potassium ferrocyanide, K_4Fe(CN)_6, in aqueous solution under fully supported conditions is carried out at interdigitated band and ring electrode arrays, and compared to theoretical models developed to simulate the…
Understanding (de)lithiation heterogeneities in battery materials is key to ensuring optimal electrochemical performance and developing better energy storage devices. However, this remains challenging due to the complex three dimensional…
Within the framework of the local electron density functional theory, an ab-initio method is proposed that takes into account the self-interaction energy correction (SIC) for the crystal potential. The principle of dividing the unit cell…
A semiclassical impact parameter version of the continuum distorted wave-Eikonal initial state theory is developed to study the differential ionization of $Li$ atoms in collisions with $Li^{2+}$ ions. Both post and prior forms of the…
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations of materials already widely used. Presently, revamped…
In order to interpret and predict the behavior and properties of fusion plasma, accurate cross sections for electronic processes in collisions between plasma impurities and atomic hydrogen are required. In this work, we investigate the…
The presence of first sharp diffraction peaks in the partial structure factors is investigated in computer simulations of molten mixtures of alkali halides. An intermediate range ordering appears for the Li+ ions only, which is associated…
We develop an analytical model for ultracold atom-ion collisions using the multichannel quantum-defect formalism. The model is based on the analytical solutions of the r^-4 long-range potential and on the application of a frame…