Related papers: Thermal Activation of Methane by MgO$^+$: Temperat…
Atomic carbon in its ground electronic state, C(3P), is expected to be present at high abundances during the evolution of dense molecular clouds. Consequently, its reactions with other interstellar species could have a strong influence on…
Methane is typically thought to be formed in the solid state on the surface of cold interstellar icy grain mantles via the successive atomic hydrogenation of a carbon atom. In the current work we investigate the potential role of molecular…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
The dynamics of the reaction H + OH $\to$ O (3P) + H2 have been studied in a series of quasi-classical trajectory (QCT) calculations and transition state theory (TST) methods using high quality 3A' and 3A'' potential energy surfaces (PESs).…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
Improving the synthetic methanol production efficiency is essential for adopting carbon-neutral methanol technologies. In the present computational fluid dynamics (CFD) study, we investigate synthetic methanol (CH$_3$OH) production in a…
We revise the rates of reactions CH + S -> CS + H and C_2 + S -> CS + C, important CS formation routes in dark and diffuse warm gas. We performed ab initio calculations to characterize the main features of all the electronic states…
The melting curve for MgO was obtained using molecular dynamics and a non-empirical, many-body potential. We also studied premelting effects by computing the dynamical structure factor in the crystal on approach to melting. The melting…
Dry reforming of methane (DRM) over platinum catalysts offers a promising route for CO2 utilization and syngas (H2/CO) production, a versatile feedstock for synthetic fuels. This study employs automated chemical kinetic model generation to…
Time-resolved direct frequency comb spectroscopy (TRFCS) was used to study the kinetics of the deuterated analogue of the OH+CO->H+CO2 reaction, which is important for atmospheric and combustion chemistry. Complementing our recent work on…
Data for inelastic processes due to hydrogen atom collisions with manganese and titanium are needed for accurate modeling of the corresponding spectra in late-type stars. In this work excitation and charge transfer in low-energy Mn+H and…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
We report experimental evidence for a crossover between a liquid-like state and a gas-like state in fluid methane (CH4). This crossover is observed in all of our experiments, up to 397 K temperature; 2.1 times the critical temperature of…
The reaction N(4S) + NO -> O(3P) + N2 plays a pivotal role in the conversion of atomic to molecular nitrogen in dense interstellar clouds and in the atmosphere. Here we report a joint experimental and computational investigation of the N +…
Methoxymethanol (CH3OCH2OH, MM) has been identified through gas-phase signatures in both high- and low-mass star-forming regions. This molecule is expected to form upon hydrogen addition and abstraction reactions in CO-rich ice through…
Methanol is formed via surface reactions on icy dust grains. Methanol is also detected in the gas-phase at temperatures below its thermal desorption temperature and at levels higher than can be explained by pure gas-phase chemistry. The…
Reactions involving atomic carbon in its ground electronic state, C(3P), play an important role in astrochemistry due to high C-atom abundance levels. Here we performed a kinetic investigation of the reaction between C(3P) and acetaldehyde,…
We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic…
Hydrogenation reactions of CO in inter- and circumstellar ices are regarded as an important starting point in the formation of more complex species. Previous laboratory measurements by two groups on the hydrogenation of CO ices resulted in…
The successive addition of H atoms to CO in the solid phase has been hitherto regarded as the primary route to form methanol in dark molecular clouds. However, recent Monte Carlo simulations of interstellar ices alternatively suggested the…