相关论文: Reactive Force Field for Proton Diffusion in BaZrO…
Thorough modeling of the physics involved in liquid argon calorimetry is essential for accurately predicting the performance of DUNE and optimizing its design and analysis pipeline. At the fundamental level, it is essential to quantify the…
We present a fully three-dimensional model providing initial conditions for energy and net-baryon density distributions in heavy ion collisions at arbitrary collision energy. The model includes the dynamical deceleration of participating…
Partial cross sections for the (p,gamma) reaction on the Y-89 nucleus that were measured previously at proton energies between 2.17 and 5.00 MeV and which were averaged over resonances were used to determine the absolute values and the…
We study elastic proton-nucleus scattering at intermediate energies. The nucleon-nucleus optical potential is derived from the Bonn nucleon-nucleon potential and the Dirac-Brueckner approach for nuclear matter. Our calculations, which do…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
The diffractive photoproduction of rho mesons, e p \to e rho Y, with large momentum transfer squared at the proton vertex, |t|, is studied with the H1 detector at HERA using an integrated luminosity of 20.1 pb^{-1}. The photon-proton centre…
To study the impact of active systems on their surroundings, we introduce a model that couples an active nematic fluid to an isotropic substrate fluid via friction. We numerically show that as the active layer develops turbulence, the…
Recent experimental reports on in-plane proton conduction in reduced graphene oxide (rGO) films open a new way for the design of proton exchange membrane essential in fuel cells and chemical filters. At high humidity condition, water…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
We use large hybrid (kinetic protons-fluid electrons) simulations to investigate the transport of energetic particles in self-consistent electromagnetic configurations of collisionless shocks. In previous papers of this series, we showed…
We have conducted a detailed high-pressure (HP) investigation on $Eu-$doped $BaTiO_3$ using angle-resolved x-ray diffraction, Raman spectroscopy, dielectric permittivity and dc resistance measurements. The x-ray diffraction data analysis…
The double proton transfer (DPT) reaction in hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potential energy surface (PES) is developed to run extensive (more…
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical…
We investigate the energy dependence of stopping and hadron production in high-energy heavy-ion collisions based on a three-sources Relativistic Diffusion Model. The transport coefficients are extrapolated from Au + Au and Cu + Cu at RHIC…
Surface sensitive synchrotron x-ray scattering studies were performed to obtain the distribution of monovalent ions next to a highly charged interface. A lipid phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the…
Highly energetic ions that impact materials have applications from semiconductor industry to medicine, and are fundamentally interesting as they trigger multi-length and time-scale processes. In particular, they excite electrons into…
Langevin simulations provide an effective way to study collective effects of Brownian particles immersed in a two-dimensional periodic potential. In this paper, we concentrate essentially on the behaviour of the tracer (DTr) and bulk (DB)…
Diffusion rates are calculated on the basis of van Hove's formula for the dynamical structure factor (DSF) related to particle scattering at mobile adsorbates. The formula is evaluated quantum mechanically using eigenfunctions obtained from…
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…
Acceptor-doped perovskite oxides like BaZrO$_3$ are showing great potential as materials for renewable energy technologies where hydrogen acts an energy carrier, such as solid oxide fuel cells and hydrogen separation membranes. While ionic…