相关论文: Modeling oxygen-void interactions in uranium nitri…
The oxygen self-diffusion coefficient in UO${_2}$ has been recently studied [Cooper et al. Solid State Ionics 282 (2015) 26-30] over a range of pressures (0-10GPa) and temperatures (300-1900K) by combining molecular dynamics calculations…
Low-mass X-ray binaries hosting neutron stars (NS) exhibit thermonuclear (type-I) X-ray bursts, which are powered by unstable nuclear burning of helium and/or hydrogen into heavier elements deep in the NS "ocean". In some cases the burning…
Within the statistical multifragmentation model we study modifications of the surface and symmetry energy of primary fragments in the freeze-out volume. The ALADIN experimental data on multifragmentation obtained in reactions induced by…
X-ray absorption and resonant X-ray emission measurements at the O 1s edge of the uranium oxides UO2, U3O8 and UO3 are presented. The spectral shapes of the O K{\alpha} X-ray emission spectra of UO3 exhibit significant excitation energy…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
Core collapse supernova simulations can be sensitive to neutrino interactions near the neutrinosphere. This is the surface of last scattering. We model the neutrinosphere region as a warm unitary gas of neutrons. A unitary gas is a low…
Alternative synthetic fuels can be produced by renewable energy sources and represent a potential route for solving long-term energy storage. Among them, oxygenated fuels have the advantage of significantly reducing pollutant emissions and…
Fusion of very neutron rich nuclei may be important to determine the composition and heating of the crust of accreting neutron stars. We present an exploratory study of the effect of the neutron-gas environment on the structure of nuclei…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
We aim to understand the formation of cloud condensation nuclei in oxygen-rich substellar atmospheres by calculating fundamental properties of the energetically most favorable vanadium oxide molecules and clusters. A hierarchical…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
The nuclear interaction model plays an essential role in understanding neutrino-nucleus interactions in large-scale neutrino detectors. For example, in the Super-Kamiokande experiment, systematic uncertainties regarding atmospheric neutrino…
Electrochemical cells employing Sodium (Na) and Zinc (Zn) electrodes and a chloride salt electrolyte have been imaged by neutron radiography during cycling. The use of such abundant raw materials confers a very low energy-normalised cost to…
We investigate the consequences of non-ideal chemical interaction between silicate and overlying hydrogen-rich envelopes for rocky planets using basic tenets of phase equilibria. Based on our current understanding of the temperature and…
When pristine material surfaces are exposed to air, highly reactive broken bonds can promote the formation of surface oxides with structures and properties differing greatly from bulk. Determination of the oxide structure, however, is often…
Zirconium and its alloys are extensively used as cladding material in nuclear reactors. They are vulnerable to hydrogen degradation under the harsh service conditions of the reactors, which necessitates continuous monitoring for the hydride…
In the deformation of layered materials such as geological strata, or stacks of paper, mechanical properties compete with the geometry of layering. Smooth, rounded corners lead to voids between the layers, while close packing of the layers…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…
Oxygen greatly affects the mechanical properties of titanium. In addition, dislocations and twin boundaries influence the plastics deformation of hcp metals. As part of a systematic study of defects interactions in Ti, we investigate the…