We propose a new simple computational model to estimate the adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (³ P), nitrogen (⁴ S), and oxygen (³ P) atoms based on quantum chemistry calculations. The adsorption energies were estimated to be 14,100 ± 420 K for carbon, 400 ± 30 K for nitrogen, and 1440 ± 160 K for oxygen. The adsorption energy of oxygen is consistent with experimentally reported values. We found that the binding of a nitrogen atom is purely physisorption, while that of a carbon atom is chemisorption, in which a chemical bond to an O atom of a water molecule is formed. That of an oxygen atom has a dual character, with both physisorption and chemisorption. The chemisorption of atomic carbon also implies the possibility of further chemical reactions to produce molecules bearing a C–O bond, though this may hinder the formation of methane on water ice via sequential hydrogenation of carbon atoms. These properties would have a large impact on the chemical evolution of carbon species in interstellar environments. We also investigated the effects of newly calculated adsorption energies on the chemical compositions of cold dense molecular clouds with the aid of gas-ice astrochemical simulations. We found that abundances of major nitrogen-bearing molecules, such as N₂ and NH₃, are significantly altered by applying the calculated adsorption energy, because nitrogen atoms can thermally diffuse on surfaces, even at 10 K.

It has been implicitly assumed that ices on grains in molecular clouds and protoplanetary disks are formed by homogeneous layers regardless of their composition or crystallinity. To verify this assumption, we observed the H₂O deposition onto refractory substrates and the crystallization of amorphous ices (H₂O, CO₂, and CO) using an ultra-high-vacuum transmission electron microscope. In the H₂O-deposition experiments, we found that three-dimensional islands of crystalline ice (I_c) were formed at temperatures above 130 K. The crystallization experiments showed that uniform thin films of amorphous CO and H₂O became three-dimensional islands of polyhedral crystals; amorphous CO₂, on the other hand, became a thin film of nano-crystalline CO₂ covering the amorphous H₂O. Our observations show that crystal morphologies strongly depend not only on the ice composition but also on the substrate. Using experimental data concerning the crystallinity of deposited ices and the crystallization timescale of amorphous ices, we illustrated the criteria for ice crystallinity in space and outlined the macroscopic morphology of icy grains in molecular clouds as follows: amorphous H₂O covered the refractory grain uniformly, CO₂ nano-crystals were embedded in the amorphous H₂O, and a polyhedral CO crystal was attached to the amorphous H₂O. Furthermore, a change in the grain morphology in a protoplanetary disk is shown. These results have important implications for the chemical evolution of molecules, nonthermal desorption, collision of icy grains, and sintering.

Phosphorus-related species are not known to be as omnipresent in space as hydrogen, carbon, nitrogen, oxygen, and sulfur-bearing species. Astronomers spotted very few P-bearing molecules in the interstellar medium and circumstellar envelopes. Limited discovery of the P-bearing species imposes severe constraints in modeling the P-chemistry. In this paper, we carry out extensive chemical models to follow the fate of P-bearing species in diffuse clouds, photon-dominated or photodissociation regions (PDRs), and hot cores/corinos. We notice a curious correlation between the abundances of PO and PN and atomic nitrogen. Since N atoms are more abundant in diffuse clouds and PDRs than in the hot core/corino region, PO/PN reflects 1 in the late warm-up evolutionary stage of the hot core/corino regions. During the end of the post-warm-up stage, we obtain PO/PN > 1 for hot core and <1 for its low-mass analog. We employ a radiative transfer model to investigate the transitions of some of the P-bearing species in diffuse cloud and hot core regions and estimate the line profiles. Our study estimates the required integration time to observe these transitions with ground-based and space-based telescopes. We also carry out quantum chemical computation of the infrared features of PH₃, along with various impurities. We notice that SO₂ overlaps with the PH₃ bending-scissoring modes around ∼1000–1100 cm⁻¹. We also find that the presence of CO₂ can strongly influence the intensity of the stretching modes around ∼2400 cm⁻¹ of PH₃.

It is speculated that there might be some linkage between interstellar aldehydes and their corresponding alcohols. Here an observational study and astrochemical modeling are coupled together to illustrate the connection between them. The ALMA cycle 4 data of a hot molecular core, G10.47+0.03, are utilized for this study. Various aldehydes (acetaldehyde, propanal, and glycolaldehyde), alcohols (methanol and ethylene glycol), and a ketone (acetone) are identified in this source. The excitation temperatures and column densities of these species were derived via the rotation diagram method assuming local thermodynamic equilibrium conditions. An extensive investigation is carried out to understand the formation of these species. Six pairs of aldehyde–alcohol are considered for this study: (i) methanal and methanol, (ii) ethanal and ethanol, (iii) propanal and 1-propanol, (iv) propenal and allyl alcohol, (v) propynal and propargyl alcohol, and (vi) glycolaldehyde and ethylene glycol. One pair of ketone–alcohol (acetone and isopropanol) and ketene–alcohol (ethenone and vinyl alcohol) are also considered. Two successive hydrogenation reactions in the ice phase are examined to form these alcohols from aldehydes, ketone, and ketene, respectively. Quantum chemical methods are extensively executed to review the ice-phase formation route and the kinetics of these species. Based on the obtained kinetic data, astrochemical modeling is employed to derive the abundances of these aldehydes, alcohols, ketone, and ketene in this source. It is seen that our model could successfully explain the observed abundances of various species in this hot molecular core.