V. Bariosco | Searcharxiv

arXiv2026

Fizzy water ice in space: CO$_2$ adsorption, binding energies and its fate in a protoplanetary disk

CO2 is the third most abundant ice component found on dust grains in star-forming regions and a common ingredient of exoplanet atmospheres. Characterization of its adsorption properties on ices through the binding energy (BE) is essential for accurate astrochemical modelling and understanding chemical inheritance in planet formation. We aim to derive an accurate BE distribution of CO2 on water ices. Our goal is to understand the impact of the BE distribution on the abundance of gaseous and frozen CO2 in a generic protoplanetary disk and the spectral absorption features of frozen CO2. The ACO-FROST procedure is used for computing the BE distribution, where CO2 molecules are adsorbed on several sites of an amorphous water ice grain model. The BEs are computed using an ONIOM scheme. The BEs of CO2 follow a bimodal Gaussian distribution characterised by the following parameters: {\mu}1 = 1648K, {\sigma}1=229K, {\mu}2=2339K, {\sigma}2=274K.For each BE bin, the pre-exponential factor was estimated using two models and the Polanyi-Wigner relationship. Comparison with previous studies, both experimental and computational, show good agreement on the range of the BEs. The impact of the adsorption on water ice on the spectral features of CO2 molecule is evaluated. The coverage simulation shows the non-wetting properties of CO2 on the water ice surface. We discuss the impact of using a BE distribution and different pre-exponential factors to calculate the partitioning between the ice and gas in a generic protoplanetary disk. We confirm that the use of BE distribution to model the gas and ice fractionation in a protoplanetary disk causes the gas fraction to be significantly more extended. Furthermore, we show that the prefactor has a significant impact on where the snowline forms and on the final extent of the gas fraction in the disk.

astro-ph.EP↗

arXiv2025

The role of the pre-exponential factor on temperature programmed desorption spectra: A computational study of frozen species on interstellar icy grain mantles

Temperature programmed desorption (TPD) is a well-known technique to study gas-surface processes, and it is characterized by two main quantities: the adsorbate binding energy and the pre-exponential factor. While the former has been well addressed in recent years by both experimental and computational methods, the latter remains somewhat ill-defined, and different schemes have been proposed in the literature for its evaluation. In the astrochemistry context, binding energies and pre-exponential factors are key parameters that enter microkinetic models for studying the evolution over time of the chemical species in the universe. In this paper, we studied, by computer simulations, the effect of different pre-exponential factor models using water, ammonia, and methanol adsorbed on amorphous and crystalline ices as test cases: specifically, the one most widely used by the astrochemical community (Herbst-Hasegawa), the models provided by Tait and Campbell, and an extension of the Tait formulation including the calculation of the vibrational partition function. We suggest the methods proposed by Tait and Campbell that provide TPD temperature peaks within 30 K of each other while avoiding demanding quantum mechanical calculations, as they are based on tabulated data. Finally, when the explicit inclusion of the vibrational partition function is needed, we propose a cost-effective strategy to include all the thermal contributions in the partition functions without the need for performing a full vibrational calculation of the whole system.

astro-ph.GA↗