Computational Surface Modelling of Ices and Minerals of Interstellar Interest-Insights and Perspectives
Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Ferrero, Stefano (Universitat Autònoma de Barcelona. Departament de Química)
Germain, Aurèle (Università degli Studi di Torino. Dipartimento di Chimica)
Corno, Marta (Università degli Studi di Torino. Dipartimento di Chimica)
Ugliengo, Piero (Università di Torino. Dipartimento di Chimica)

Date:	2021
Abstract:	The universe is molecularly rich, comprising from the simplest molecule (H2) to complex organic molecules (e. g. , CH3CHO and NH2CHO), some of which of biological relevance (e. g. , amino acids). This chemical richness is intimately linked to the different physical phases forming Solar-like planetary systems, in which at each phase, molecules of increasing complexity form. Interestingly, synthesis of some of these compounds only takes place in the presence of interstellar (IS) grains, i. e. , solid-state sub-micron sized particles consisting of naked dust of silicates or carbonaceous materials that can be covered by water-dominated ice mantles. Surfaces of IS grains exhibit particular characteristics that allow the occurrence of pivotal chemical reactions, such as the presence of binding/catalytic sites and the capability to dissipate energy excesses through the grain phonons. The present know-how on the physicochemical features of IS grains has been obtained by the fruitful synergy of astronomical observational with astrochemical modelling and laboratory experiments. However, current limitations of these disciplines prevent us from having a full understanding of the IS grain surface chemistry as they cannot provide fundamental atomic-scale of grain surface elementary steps (i. e. , adsorption, diffusion, reaction and desorption). This essential information can be obtained by means of simulations based on computational chemistry methods. One capability of these simulations deals with the construction of atom-based structural models mimicking the surfaces of IS grains, the very first step to investigate on the grain surface chemistry. This perspective aims to present the current state-of-the-art methods, techniques and strategies available in computational chemistry to model (i. e. , construct and simulate) surfaces present in IS grains. Although we focus on water ice mantles and olivinic silicates as IS test case materials to exemplify the modelling procedures, a final discussion on the applicability of these approaches to simulate surfaces of other cosmic grain materials (e. g. , cometary and meteoritic) is given.
Grants:	Ministerio de Economía y Competitividad CTQ2017-89132-P Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323 European Commission 811312 European Commission 865657
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Computational chemistry ; Quantum chemistry ; Density functional theory (DFT) ; Materials modelling ; Periodic surfaces ; Cluster models ; Astrochemistry ; Interstellar grains ; Silicates ; Water ice
Published in:	Minerals, Vol. 11, Num. 1 (January 2021) , art. 26, ISSN 2075-163X

DOI: 10.3390/min11010026

25 p, 6.0 MB

The record appears in these collections:
Articles > Research articles
Articles > Published articles