相关论文: Design, development and validation of electron ion…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Transfer learning (TL) allows a deep neural network (DNN) trained on one type of data to be adapted for new problems with limited information. We propose to use the TL technique in physics. The DNN learns the details of one process, and…
Spectral modelling of kilonovae (KNe) require large amounts of collisional excitation and photoionization atomic data for lowly ionised (neutral, singly and doubly ionised) species of heavy elements. Much of the data currently used is…
Monte Carlo simulations have been performed in order to evaluate the efficiencies of several light ions identification techniques. The detection system was composed with layers of scintillating material to measure either the deposited…
The bremsstrahlung cross section is calculated at leading order for polarized beams of electrons and ions, which is needed for luminosity measurements at the upcoming Electron Ion Collider (EIC). Analytic expressions, differential in the…
The interaction of ionizing radiation with nanometric targets is a field of interest for many branches of science such as: radiology, oncology, radiation protection and nanoelectronics. A new experimental technique known as nanodosimetry…
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…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
A kinetic ion induced electron emission (IIEE) model for general applications is developed to obtain the emitted electron energy spectrum for a distribution of ion impacts on a metallic surface. We assume an ionization cascade mechanism and…
Within the MNPBEM toolbox, we show how to simulate electron energy loss spectroscopy (EELS) of plasmonic nanoparticles using a boundary element method approach. The methodology underlying our approach closely follows the concepts developed…
In this article, we outline the modeling of a realistic dynamical model for comprehensive description of high energy heavy ion collisions. Comparing theoretical calculations and experimental data at RHIC, we give detailed discussions on the…
The electrical double layer (EDL) is fundamental to the operation of devices for electrochemical energy storage and conversion. Existing models of EDL in solid electrolytes focus predominantly on the space charge layer and lack a complete…
Battery models generally fall into two categories: physics-based models and ECM models. Physics-based Doyle-Fuller-Newman (DFN) models can accurately simulate the battery internal electrochemical processes, but to properly account for…
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 electromagnetic calorimeter (ECAL) is a key detector component for precise electron and photon measurements in electron-ion collision experiments. At the Electron-Ion Collider in China (EicC), high-performance calorimetry is essential…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
The problem of electron-proton scattering is handed over both the elastic and inelastic scattering. Two models are presented in this sense. The first, depends on the multi photon exchange ladder diagram, where the transition matrix is…
We present a complete set of analytic fits to the non-relativistic photoionization cross sections for the ground states of atoms and ions of elements from H through Si, and S, Ar, Ca, and Fe. Near the ionization thresholds, the fits are…