Related papers: Nitrile versus isonitrile adsorption at interstell…
Isotopologue line intensity ratios of circumstellar molecules have been widely used to trace the photospheric elemental isotopic ratios of evolved stars. However, depending on the molecular species and the physical conditions of the…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
Cyanogen (NCCN) is the simplest member of the dicyanopolyynes group, and has been proposed as a major source of the CN radical observed in cometary atmospheres. Although not detected through its rotational spectrum in the cold interstellar…
A recent suggestion that acetamide, \ce{CH3C(O)NH2}, could be readily formed on water-ice grains by the acid induced addition of water across the \ce{CN} bond is now shown to be valid. Computational modelling of the reaction between…
We present an extended version of the 2-phase gas-grain code NAUTILUS to the 3-phase modelling of gas and grain chemistry of cold cores. In this model, both the mantle and the surface are considered as chemically active. We also take into…
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…
N-methylformamide, CH3NHCHO, may be an important molecule for interstellar pre-biotic chemistry because it contains a peptide bond. The rotational spectrum of the most stable trans conformer of CH3NHCHO is complicated by strong…
The origin of the heavily fractionated reservoir of nitrogen in comets remains an issue in the theory of their formation and hence of the solar system. Whether the fractionated reservoir traced by comets is inherited from the interstellar…
Narrow interstellar absorption features in supernova (SN) spectra serve as valuable diagnostics for probing dust extinction and the presence of circumstellar or interstellar material. In this third paper in a series, we investigate how the…
Density functional theory within the generalized-gradient approximation is used to study the adsorption of the isocyanides CNH and CNCH3 on the gold (111) surface at several coverages. It is found that these molecules are highly selective…
We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica using grand canonical Monte Carlo (GCMC) and molecular dynamics…
We simulate the chemistry of infrared dark clouds (IRDCs) with a model in which the physical conditions are homogeneous and time-independent. The chemistry is solved as a function of time with three networks: one purely gas-phase, one that…
The phenomenon of interaction between planetary nebulae (PNe) and the interstellar medium (ISM) is one of the significant issues in the field of astrophysics. The main objective of this paper is to verify the interaction process for objects…
We present a study of NV absorption systems at 1.5 < z < 2.5 in the optical spectra of 19 QSOs. Our analysis includes both absorbers arising from the intergalactic medium as well as systems in the vicinity of the background quasar. We…
UV ice photodesorption is an important non-thermal desorption pathway in many interstellar environments that has been invoked to explain observations of cold molecules in disks, clouds and cloud cores. Systematic laboratory studies of the…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
Complex organic molecules have previously been discovered in solar type protostars, raising the questions of where and how they form in the envelope. Possible formation mechanisms include grain mantle evaporation, interaction of the outflow…
Infrared (IR) absorption in the 1000-3700 cm-1 range and 1H NMR spectroscopy reveal the existence of an asymmetric protonated water trimer, H7+O3, in acetonitrile. The core H7+O3 motif persists in larger protonated water clusters in…
We have developed a model for molecular hydrogen formation under astrophysically relevant conditions. This model takes fully into account the presence of both physisorbed and chemisorbed sites on the surface, allows quantum mechanical…