相关论文: Modeling oxygen-void interactions in uranium nitri…
To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the interaction and stability of oxygen species at the Ag(111)…
The oxidation of the Ni(111) surface is studied experimentally with low energy electron microscopy and theoretically by calculating the electron reflectivity for realistic models of the NiO/Ni(111) surface with an ab-initio scattering…
The heavy-ion fusion reactions induced by neutron-rich nuclei are investigated with the improved quantum molecular dynamics (ImQMD) model. With a subtle consideration of the neutron skin thickness of nuclei and the symmetry potential, the…
We study the bulk deformation properties of the Skyrme nuclear energy density functionals. Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the…
We present a first 3D magnetohydrodynamic (MHD) simulation of convective oxygen and neon shell burning in a non-rotating $18\, M_\odot$ star shortly before core collapse to study the generation of magnetic fields in supernova progenitors.…
Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The $Sn_{Zr}^{\times}$ site defect was shown to be dominant across most…
We investigate the effect of the surface electronic structure and composition of LiMn$_2$O$_4$ nanoparticles on the electrocatalytic oxygen evolution reaction (OER). Scanning transmission electron microscopy (STEM) electron energy loss…
Vanadium dioxide undergoes a metal-insulator transition (MIT) from an insulating (monoclinic) to a metallic (tetragonal) phase close to room temperature, which makes it a promising functional material for many applications, e.g. as chemical…
The neutron excess at the time of explosion provides a powerful discriminant among models of Type Ia supernovae. Recent calculations of the carbon simmering phase in single degenerate progenitors have disagreed about the final neutron…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
A comprehensive study of Nitric oxide (NO) chemistry in the Martian upper atmosphere is restricted due to the lack of requisite measurements. NO is an abundant form of odd nitrogen species in the Martian lower atmosphere and its density…
The equation of state (EOS) of infinite nuclear matter with a small proton/neutron fraction is a crucial input to determine the properties of neutron stars and compare model predictions to astronomical observations. The so-called `symmetry…
We present results on the effects of interstitial oxygen and carbon on a bulk-niobium superconducting radio-frequency cavity. Previous experiments have shown that high-temperature (~800 $^\circ\text{C}$) nitrogen-doping plays the dominant…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
For the purpose of elucidating the gas sensing mechanism of SnO$_2$ for NO and NO$_2$ gases, we calculate the phase diagram of SnO$_2$(110) surface in contact with an O$_2$ and NO gas environment by means of {\it ab initio} thermodynamic…
The oxygen evolution reaction (OER) plays an important role in evaluating a photocatalyst and to understand its surface chemistry. In this work we present a comparative study of the OER on the oxide NaTaO$_3$ (113) surface and the…
We review recent progress in the determination of the subsaturation density behavior of the nuclear symmetry energy from heavy-ion collisions as well as the theoretical progress in probing the high density behavior of the symmetry energy in…
Montmorillonite-based barriers are key elements of the engineered barrier systems (EBS) in geological disposal facilities (GDF). Their performance at temperatures above 100 {\deg}C is not sufficiently understood to assess the possibility of…
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
Momentum deposition by radiation pressure from young, massive stars may help to destroy molecular clouds and unbind stellar clusters by driving large-scale outflows. We extend our previous numerical radiation hydrodynamic study of…