相关论文: Design, development and validation of electron ion…

Prof. Bonitz and his collaborators have made seminal contributions to the study of the uniform electron fluid and the electron-proton fluid, viz., hydrogen, in using {\it ab initio} simulations, as reflected in this festschrift. Here we…

In this article, we report a theoretical analysis of a nanoelectromechanical shuttle based on a multiscale model that combines microscopic electronic structure data with macroscopic dynamics. The microscopic part utilizes a (static) density…

The bremsstrahlung spectra produced by electrons impinging on thick targets are simulated using the Geant4 Monte Carlo toolkit. Simulations are validated against experimental data available in literature for a range of energy between 0.5…

A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…

In this paper, we investigate from the framework of generalized electrodynamics the differential cross section of the electron-electron scattering process $e^- e^- \rightarrow e^- e^-$, i.e., M{\o}ller scattering, in $(2+1)$ dimensions in…

We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \textit{et al.}, Phys. Rev. Lett. \textbf{109}, 113202 (2012)]. Starting from…

Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented 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,…

In carbon-therapy, the interaction of the incoming beam with human tissues may lead to the production of a large amount of nuclear fragments and secondary light particles. An accurate estimation of the biological dose deposited into the…

Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…

Ionic liquids are solvent-free electrolytes, some of which possess an intriguing self-assembly property. Using a mean-field framework (based on Onsager's relations) we show that bulk nano-structures arise via type-I and II phase transitions…

The electric double layer (EDL) that forms at the interface between metals and ionic solutions is at the heart of various energy technologies. Recent experimental data have challenged our traditional understanding of the EDL charging…

A new strongly correlated electron model is presented. This is formed by two types of sites: one where double occupancy is forbidden, as in the t-J model, and the other where double occupancy is allowed but vacancy is not allowed, as an…

We present a model for the ion distribution near a charged surface, based on the response of the ions to the presence of a single test particle. Near an infinite planar surface this model produces the exact density profile in the limits of…

Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…

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…

To include the bound electron effects in particle-in-cell (PIC) simulation, we propose a model in which the response of the dipole components of partially ionized ions to external electromagnetic fields can be included. Instead of treating…

We report detailed results on ionization in metallic quantum--dot (QD) nanorings described by the extended Hubbard model at half filling obtained by exact numerical diagonalization. In spite of very strong electron correlations, the…

In an ideal germanium detector, fully-absorbed monoenergetic gamma-rays will appear in the measured spectrum as a narrow peak, broadened into a Gaussian of width determined only by the statistical properties of charge cloud generation and…

This paper validates 3D simulation results of electron beam melting (EBM) processes comparing experimental and numerical data. The physical setup is presented which is discretized by a three dimensional (3D) thermal lattice Boltzmann method…