155fd3c02d1f1fa9224792c5e0278843 minerals_a2021v11n1p26.pdf 642019186bdee715eb99c1196d7afe571cc76d3f minerals_a2021v11n1p26.pdf c048aada5ca7fe977b84c1b8d57cebaba00d20f8b504deee8cdc57b64c310553 minerals_a2021v11n1p26.pdf Title: Computational Surface Modelling of Ices and Minerals of Interstellar Interest—Insights and Perspectives Subject: 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. Keywords: computational chemistry; quantum chemistry; density functional theory (DFT); materials modelling; periodic surfaces; cluster models; astrochemistry; interstellar grains; silicates; water ice Author: Albert Rimola, Stefano Ferrero, Aurèle Germain, Marta Corno and Piero Ugliengo Creator: LaTeX with hyperref Producer: pdfTeX-1.40.21 CreationDate: Mon Dec 28 13:47:30 2020 CET ModDate: Mon Dec 28 13:47:30 2020 CET Custom Metadata: yes Metadata Stream: no Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 25 Encrypted: no Page size: 595.276 x 841.89 pts (A4) Page rot: 0 File size: 6281006 bytes Optimized: no PDF version: 1.5 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- STSCFQ+URWPalladioL-Ital Type 1 Custom yes yes no 285 0 UYMVFK+URWPalladioL-Bold Type 1 Custom yes yes no 286 0 WYEKQU+VnURWPalladioL-Bold Type 1 Custom yes yes no 287 0 VBJZWB+URWPalladioL-Roma Type 1 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