Related papers: Ionisation Models for Nano-Scale Simulation
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…
We present a theoretical model for atomic hydrogen ionization by electron impact in the instantaneous approximation and the more accurate non-instantaneous approach using the methods of Quantum Electrodynamics, for the binary coplanar and…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
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…
Using the photon-ion merged-beams technique at the PETRA\,III synchrotron light source, we have measured cross sections for double and up to tenfold photoionization of La$^{+}$ ions by a single photon in the energy range 820--1400~eV, where…
Absolute cross sections for electron-impact single ionisation (EISI) of multiply charged tungsten ions (W$^{q+}$) with charge states in the range $ 11 \leq q \leq 18$ in the electron-ion collision energy ranges from below the respective…
Van der Waals heterostructures are a core tool in quantum material design. The recent addition of monolayer ferroelectrics expands the possibilities of designer materials. Ferroelectric domains can be manipulated using electric fields, thus…
In this study, we examined the thickness of the electrical double layer (EDL) in ionic liquids using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. We focused on the BF4- anion adsorption from…
IDEA (Innovative Detector for an Electron-positron Accelerator) is a general-purpose detector concept, designed to study electron-positron collisions in a wide energy range from a very large circular leptonic collider. Its drift chamber is…
The MiniBooNE large axial-mass anomaly has motivated the development of new theoretical Charged Current Quasi-Elastic (CCQE) cross-section models in recent years. These proceedings review the development of the neutrino simulation generator…
The low-energy spectra, electric quadrupole transitions and moments for the germanium isotopes are studied in the formalism of the IBM-2 with configuration mixing. The calculated observables reproduce well the available experimental…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
The delta function gauge of the electromagnetic potential allows semiclassical formulas to be obtained for the probability of exciting a single electron out of the ground state in an ultrarelativistic heavy ion reaction. Exact formulas have…
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on…
Electron-impact ionization cross sections of atoms and molecules are essential for plasma modelling. However, experimentally determining the absolute cross sections is not easy, and ab initio calculations become computationally prohibitive…
Understanding ion relaxation dynamics in overlapping electric double layers (EDLs) is critical for the development of efficient nanotechnology based electrochemical energy storage, electrochemomechanical energy conversion and…
Scattering of light dark matter (LDM) particles with atomic electrons is studied in the context of effective field theory. Contact and long-range interactions between dark matter and an electron are both considered. A state-of-the-art…
We propose a method to model metallic surfaces in Lattice Boltzmann Electrokinetics simulations (LBE), a lattice-based algorithm rooted in kinetic theory which captures the coupled solvent and ion dynamics in electrolyte solutions. This is…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
The algebraic Bethe ansatz is a powerful method to diagonalize transfer-matrices of statistical models derived from solutions of (graded) Yang Baxter equations, connected to fundamental representations of Lie (super-)algebras and their…