Related papers: Oxygen diffusion and reactivity at low temperature…
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…
Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxygen. Using ab initio molecular dynamics simulations, we…
Oxygen evolution reaction (OER) with intractable high overpotential is the rate-limiting step for rechargeable metal-air battery, water electrolysis systems, and solar fuels devices. There exists a spin state transition from spin singlet…
It has recently become possible to form molecules in ultracold gases of trapped alkali metal atoms. Once formed, the molecules may undergo elastic, inelastic and reactive collisions. Inelastic and reactive collisions are particularly…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
We present results of classical dynamics calculations, performed to study the photodissociation of water in crystalline and amorphous ice surfaces at a surface temperature of 10 K. Dissociation in the top six monolayers is considered.…
Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high…
Nitrogen-bearing molecules are more difficult to observe than oxygen-bearing ones, mainly due to the lower abundance of nitrogen in the interstellar medium. Therefore, the formation pathways of many of these species is still under debate.…
Sub-Neptune exoplanets are commonly hypothesized to consist of a silicate-rich magma ocean topped by a hydrogen-rich atmosphere. Previous work studying the outgassing of silicate material has demonstrated that such atmosphere-interior…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
The diffusion of atoms and molecules in ices covering dust grains in dense clouds in interstellar space is an important but poorly characterized step in the formation of complex molecules in space. Here we report the measurement of…
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…
TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
An improved system for creating a pulsed, low-temperature molecular beam of OH radicals has been developed. We use a pulsed discharge to create OH from H$_2$O seeded in Xe during a supersonic expansion, where the high-voltage pulse duration…
Collision cross sections and rate constants between two ground- state oxygen molecules are investigated theoretically at translational energies below $\sim 1$K and in zero magnetic field. We present calculations for elastic and spin-…
The Arrhenius crossover temperature, $T_{A}$, corresponds to a thermodynamic state wherein the atomistic dynamics of a liquid becomes heterogeneous and cooperative; and the activation barrier of diffusion dynamics becomes…
Grazing incidence fast atom diffraction at crystal surfaces (GIFAD or FAD) has demonstrated coherent diffraction both at effective energies close to one eV ($\lambda_\perp\approx$ 14 pm for He) and at elevated surface temperatures offering…
We investigate the abiotic production of oxygen and its photochemical byproduct ozone through water vapor photolysis in moist atmospheres of temperate terrestrial exoplanets. The amount of water vapor available for photolysis in the middle…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…