Speaker
Description
The Universe is molecularly rich [1]. Its chemical diversity and complexity are reflected by the more than 290 molecular species detected in the gaseous phase by means of radioastronomy [2] and the different solid-state phases in the form of dust grains [3]. The presence of the gas-phase molecules cannot be explained uniquely by reactions taking place in the gas phase but chemical reactions occurring on the surfaces of grains are essential to rationalize the interstellar chemistry. However, combining astronomical observations with astrochemical modelling and laboratory experiments is not enough to fully unveil the grain surface chemistry and its role to the chemistry of space because they hold some intrinsic limitations [4,5,6]. Quantum chemical simulations can partly alleviate these limitations as they provide reliable, quantitative atomic-scale information (structure, energetics, and dynamics) of chemical processes taking place on the surface of grains, this way allowing us to determine the actual role of the grains on them, i.e., chemical catalysts, reactant concentrator and/or third bodies. This contribution aims to present some of the potentialities of current state-of-the-art computations developed in our group to obtain unique and fundamental information that help improving our know-how on the interstellar grain surface chemistry. To this end, examples on simulations of i) modelling realistic grain surfaces for silicates and ices [7], ii) the adsorption of astrochemically-relevant species [8,9], iii) chemical reactions forming interstellar complex organic molecules [10,11], and iv) the fate of the extra energy released in interstellar exothermic reactions [12,13], will be presented.
References
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[4] P. Caselli, & C. Ceccarelli, Astron. Astrophys. Rev., 2012, 20, 1.
[5] H.M. Cuppen, C. Walsh, T. Lamberts, et al., Space Sci. Rev. 2017, 212, 1.
[6] A. Potapov, & M. McCoustra, Int. Rev. Phys. Chem., 2021, 40, 299.
[7] A. Rimola, S. Ferrero, A. Germain, M. Corno, P. Ugliengo, Minerals, 2021, 11, 26.
[8] S. Ferrero, L. Zamirri, C. Ceccarelli, A. Witzel, A. Rimola, & P. Ugliengo, Astrophys. J., 2021, 904, 11.
[9] J. Perrero, J. Enrique-Romero, S. Ferrero, et al., Astrophys. J., 2022, 938, 158.
[10] J. Enrique-Romero, A. Rimola, C. Ceccarelli, et al., Astrophys. J. Suppl. Ser., 2022, 259, 39.
[11] J. Perrero, J. Enrique-Romero, B. Martínez-Bavhs et al., ACS Earth Space Chem., 2022, 6, 496.
[12] S. Pantaleone, J. Enrique-Romero, C. Ceccarelli, et al., 2021, Astrophys J., 917, 49.
[13] S. Ferrero, S. Pantaleone, C. Ceccarelli, et al. Astrophys. J., 944, 142.
