Related papers: Oxygen diffusion and reactivity at low temperature…
The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level. The concept of activation barriers is very…
The Soret effect, temperature gradient driven diffusion, in silicate melts has been investigated intensively in the earth sciences from the 1980s. The SiO2 component is generally concentrated in the hotter region of silicate melts under a…
We studied the O-bearing molecule HCOOCH3 to characterize the physical conditions of the different molecular source components in Orion-KL. We identify 28 methyl formate emission peaks throughout the 50" field of observations. The two…
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…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
Using the multipolar expansion of the electrostatic energy, we have characterized the asymptotic interactions between an oxygen atom O$(^3P)$ and an oxygen molecule O$_2(^3\Sigma_g^-)$, both in their electronic ground state. We have…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
We studied quantitatively the photochemistry of solid O3 and O2 films at 193 nm and 22 K with infrared spectroscopy and microgravimetry. Photolysis of pure ozone destroyed O3, but a small amount of ozone remained in the film at high…
We investigate the formation of the recently detected HNSO molecule using quantum chemical calculations on ices and astrochemical models in tandem. Our results indicate that HNSO is efficiently produced on grain surfaces through reactions…
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…
Silicate dust grains in the interstellar medium are known to be mostly amorphous, yet crystalline silicate grains have been observed in many long-period comets and in protoplanetary disks. Annealing of amorphous silicate grains into…
Silicon, despite its abundance and high energy density, remains underexplored as a carbon-free fuel, with limited data available on its combustion characteristics. In this work, the combustion behaviour of silicon particles is examined…
We report quantum dynamics calculations of the O + OH -> H + O2 reaction on two different representations of the electronic ground state potential energy surface (PES) using a time-independent quantum formalism based on hyperspherical…
Reactions of SiO molecules have been postulated to initiate efficient formation of silicate dust particles in outflows around dying (AGB) stars. Both OH radicals and H$_2$O molecules can be present in these environments and their reactions…
Diffusion of species in icy dust grain mantles is a fundamental process that shapes the chemistry of interstellar regions; yet measurements of diffusion in interstellar ice analogs are scarce. Here we present measurements of CO diffusion…
Complex organic molecules (COMs) have been identified toward high- and low-mass protostars as well as molecular clouds, suggesting that these interstellar species originate from the early stage(s) of starformation. The reaction pathways…
Models of pure gas-phase chemistry in well-shielded regions of molecular clouds predict relatively high levels of molecular oxygen, O2, and water, H2O. Contrary to expectation, the space missions SWAS and Odin found only very small amounts…
Water ice is abundant both astrophysically, for example in molecular clouds, and in planetary systems. The Kuiper belt objects, many satellites of the outer solar system, the nuclei of comets and some planetary rings are all known to be…
Recent studies of neutral gas-phase reactions characterized by barriers show that certain complex forming processes involving light atoms are enhanced by quantum mechanical tunneling at low temperature. Here, we performed kinetic…
Thin gadolinium metallic layers were deposited by high-pressure sputtering in pure Ar atmosphere. Subsequently, in situ thermal oxidation was performed at temperatures ranging from 150 to 750 $^\circ$C. At an oxidation temperature of 500…