No abstract

The evaporation of molecules from dust grains is crucial to understanding some key aspects of the star- and the planet-formation processes. During the heating phase, the presence of young protostellar objects induces molecules to evaporate from the dust surface into the gas phase, enhancing its chemical complexity. Similarly, in circumstellar discs, the position of the so-called snow lines is determined by evaporation, with important consequences for the formation of planets. The amount of molecules that are desorbed depends on the interaction between the species and the grain surface, which is controlled by the binding energy. Recent theoretical and experimental works point towards a distribution of values for this parameter instead of the single value often employed in astrochemical models.We present a new “multi-binding energy” framework to assess the effects that a distribution of binding energies has on the amount of species bound to the grains. We find that the efficiency of the surface chemistry is significantly influenced by this process, with crucial consequences on the theoretical estimates of the desorbed species.

The quality of astrochemical models is highly dependent on reliable binding energy (BE) values that consider the morphological and energetic variety of binding sites on the surface of ice-grain mantles. Here, we present the Binding Energy Evaluation Platform (BEEP) and database that, using quantum chemical methods, produces full BE distributions of molecules bound to an amorphous solid water (ASW) surface model. BEEP is highly automatized and allows one to sample binding sites on a set of water clusters and to compute accurate BEs. Using our protocol, we computed 21 BE distributions of interstellar molecules and radicals on an amorphized set of 15–18 water clusters of 22 molecules each. The distributions contain between 225 and 250 unique binding sites. We apply a Gaussian fit and report the mean and standard deviation for each distribution. We compare with existing experimental results and find that the low- and high-coverage experimental BEs coincide well with the high-BE tail and mean value of our distributions, respectively. Previously reported single BE theoretical values are broadly in line with ours, even though in some cases significant differences can be appreciated. We show how the use of different BE values impacts a typical problem in astrophysics, such as the computation of snow lines in protoplanetary disks. BEEP will be publicly released so that the database can be expanded to other molecules or ice models in a community effort.

In the present article we have investigated the possibility of forming propylene oxide (PO) from propylene (PE) by bi-molecular reactions. Propylene oxide is the first chiral molecule observed in the interstellar medium, and studying the thermodynamics and kinetics of formation can suggest possible synthetic routes. We have focused our attention on gas phase reactions, and the presence of an environment is discussed in particular for the possibility of forming it by association reactions. In particular, we have considered radical and ion-molecule reactions. Results show that the main gas-phase route to PO formation is represented by ion-molecule reactions which turn out to be compatible with astrophysical conditions, notably: PE + O + and PE + HO + 2. Their final product is not PO, but its ionized variant PO + that can be neutralized by electron capture. The only thermodynamically and kinetically allowed reaction which can directly lead to neutral PO is a collision of PE with a singlet-excited OH + but two competing reactions (leading to PE + and PO +) are thermodynamically favored and thus more plausible in space.