Related papers: Reactive Force Field for Proton Diffusion in BaZrO…
In the present study, the nuclear quantum effects (NQEs) on proton diffusivity in oxides were evaluated by molecular dynamics (MD) simulations with the quantum thermal bath (QTB) based on the Langevin dynamics. We employed the proton…
In this work, we develop a rapid reactive vapor transport technique to efficiently utilize limited isotopically pure precursors, particularly gaseous 18O2, and synthesize mm-scale, high-quality crystals within few-minute growth durations.…
A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
The effects of static electric field on the dynamics of lysozyme and its hydration water have been investigated by means of incoherent quasi-elastic neutron scattering (QENS). Measurements were performed on lysozyme samples, hydrated…
Neutron Compton Scattering measurements presented here of the momentum distribution of hydrogen in $KH_2PO_4$ (KDP) just above and well below the ferroelectric transition temperature show clearly that the proton is coherent over both sites…
Method of derivation of phenomenological thermodynamic potential of solid solutions is proposed in which the interaction of the order parameters of constituents is introduced through the account of elastic strain due to misfit of the…
We present a precise measurement of the cross section, proton and $\rm ^3He$ analyzing powers, and spin correlation coefficient $C_{y,y}$ for $p$-$\rm ^3He$ elastic scattering near 65 MeV, and a comparison with rigorous four-nucleon…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
We have performed quasielastic and inelastic neutron scattering (QENS and INS) measurements from 300 K to 1173 K to investigate the Na-diffusion and underlying host dynamics in Na2Ti3O7. The QENS data show that the Na atoms undergo…
Ground state properties of proton-rich odd-$Z$ nuclei in the region $55\le Z \le 73$ are studied in the relativistic mean field (RMF) theory. The RMF equations are solved by using the expansion method in the Harmonic-Oscillator basis. In…
In this paper we formulate and analyze an elementary model for the propagation of advancing autoignition fronts in reactive co-flow fuel/oxidizer jets injected into an aqueous environment at high pressure. This work is motivated by the…
Diffusion of particles in velocity space undergoing turbulent field was extensively studied in the problem of warm beam relaxation. Under low field intensities the diffusion is described by the Fokker-Planck equation with the diffusion…
The recent discovery of phase IV of solid hydrogen and deuterium consisting of two alternate layers of graphenelike three-molecule rings and unbound H2 molecules have generated great interests. However, vibrational nature of phase IV…
We have measured the total energy spread (99 persent energy spread) of the Booster beam at its injection energy of 400 MeV by three different methods - 1) creating a notch of about 40 nsec wide in the beam immediately after multiple turn…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
The dynamics of low-energy proton collisions with hydrocarbon with hydrocarbon molecules are investigated using real-time time-dependent density functional theory. Through systematic variation of proton kinetic energy and impact site on the…
The processes of electron excitation, capture, and ionization were investigated in proton collisions with atomic hydrogen in the initial $n=1$ and $n=2$ states at impact energies from 1 to 300 keV. The theoretical analysis is based on the…