Related papers: Molecular dynamics simulations of D2O ice photodes…
Processing by interstellar photons affects the composition of the icy mantles on interstellar grains. The rate of photodissociation in solids differs from that of molecules in the gas phase. The aim of this work was to determine an average,…
Core-excitation of water ice releases many different molecules and ions in the gas phase. Studying these desorbed species and the underlying mechanisms can provide useful information on the effects of X-ray irradiation in ice. We report a…
Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test…
The relative desorption energies of CO and N$_2$ are key to interpretations of observed interstellar CO and N$_2$ abundance patterns, including the well-documented CO and N$_2$H$^+$ anti-correlations in disks, protostars and molecular cloud…
Condensation and frost formation degrade the heat transfer performance of air-conditioners and refrigerators. Yet, the frost formation mechanism has not been fully understood. In the present study, we numerically investigated H2O droplets…
The system of CH$_3$I adsorbed on submonolayer, monolayer and multilayer thin films of D$_2$O on Cu(110) has been studied by measuring the time-of-flight (TOF) distributions of the desorbing CH$_3$ fragments after photodissociation using…
Understanding the history and evolution of small bodies, such as dust grains and comets, in planet-forming disks is very important to reveal the architectural laws responsible for the creation of planetary systems. These small bodies in…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…
Wavelength dependent photodesorption rates have been determined using synchrotron radiation, for condensed pure and mixed methanol ice in the 7 -- 14 eV range. The VUV photodesorption of intact methanol molecules from pure methanol ices is…
Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure…
Non-thermal desorption of inter- and circum-stellar ice mantles on dust grains, in particular ultraviolet photon-induced desorption, has gained importance in recent years. These processes may account for the observed gas phase abundances of…
Sulfur dioxide (SO2) is a sulfur-containing molecule expected to exist as a solid in the interstellar medium (ISM). In this study, we performed laboratory experiments and computational analyses on the surface reactions of solid SO2 with…
Abundances and partitioning of ices and gases produced by gas-grain chemistry are governed by adsorption and desorption on grains. Understanding astrophysical observations rely on laboratory measurements of adsorption and desorption rates…
Methanol and formaldehyde are two simple organic molecules that are ubiquitously detected in the interstellar medium. An origin in the solid phase and a subsequent nonthermal desorption into the gas phase is often invoked to explain their…
The occurrence of complex organic molecules (COMs) in the gas phase at low temperature in the dense phases of the ISM suggests that a non-thermal desorption mechanism is at work because otherwise, COMs should condense within a short…
Water is the main constituent of interstellar ices, and it plays a key role in the evolution of many regions of the interstellar medium, from molecular clouds to planet-forming disks. In cold regions of the ISM, water is expected to be…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H$_{2}$O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of…