相关论文: Reactive Force Field for Proton Diffusion in BaZrO…
The energy distribution of energetic protons inside a solid target is a key quantity governing nuclear reaction yields and energy deposition in high-intensity laser-driven fusion, including nonthermal proton--boron (p--B) schemes and proton…
We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the O-H reorientations motion around the $\mathbf c$ axis and…
The concept of an active zone in Laplacian transport is used to obtain an analytical approximation for the reactive effectiveness of a pore with an arbitrary rough geometry. We show that this approximation is in very good agreement with…
Electrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at the electrode-electrolyte interface can be controlled by varying the electrical potential. Electrocatalysis can be applied to generate…
We study the relaxation of a test particle immersed in a bath of field particles interacting via weak long-range forces. To order 1/N in the $N\to +\infty$ limit, the velocity distribution of the test particle satisfies a Fokker-Planck…
Pulsed neutron diffraction investigations have been performed in the ferroelectric PZT system, Pb(Zr1-xTix)O3, doped with 1%wt. of Nb2O5, as a function of both temperature and composition. The study has been made in a wide range of…
Measurements of thermal excitations of V-O and Y-Ba-Cu-O solid solutions have been performed by a method of inelastic neutron scattering for low-energy transfers range. Features at energy transfer about 3meV and about 5meV for V-O and…
Born-Oppenheimer (BO) potential in any material. The proton potential surfaces in the hydrogen bonded superprotonic conductor Rb3H(SO4)2 are extracted from the momentum distribution measured using Deep Inelastic Neutron Scattering(DINS).…
We present a comprehensive study of the photon energy dependence of the valence band photoemission yield in the prototype Mott-Hubbard oxide V2O3. The analysis of our experimental results, covering an extended photon energy range (20-6000…
Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…
The periodic Lorentz gas is a paradigmatic model to examine how macroscopic transport emerges from microscopic chaos. It consists of a triangular lattice of circular hard scatterers with a moving point particle. Recently this system became…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
The hydrodynamic phase field model is applied to the problem of film spreading on a solid surface. The disjoining potential, responsible for modification of the fluid properties near a three-phase contact line, is computed from the…
Proton radioactivity has been investigated using the effective liquid drop model with varying mass asymmetry shape and effective inertial coefficient. An effective nuclear radius constant formula replaces the old empirical one in the…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
In this study, a novel material from the rare-earth based breathing pyrochlore family, Ba3Tm2Zn5O11, was successfully synthesized. Powder x-ray diffraction and high-resolution powder neutron diffraction confirmed phase purity and the F-43m…
Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We performed time-resolved disruptive probing on pure water…
Low temperature properties of BaZrO3 are revealed by combining experimental techniques (X-ray diffraction, neutron scattering and dielectric measurements) with theoretical first-principles-based methods (total energy and linear response…
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for…