Binding energies of ethanol and ethylamine on interstellar water ices : synergy between theory and experiments
Perrero, Jessica (Universitat Autònoma de Barcelona. Departament de Química)
Vitorino, Julie (Sorbonne Université)
Congiu, Emanuele (Sorbonne Université)
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica and Nanostructured Interfaces and Surfaces)
Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Dulieu, François (Sorbonne Université)

Date:	2024
Abstract:	Experimental and computational chemistry are two disciplines used to conduct research in astrochemistry, providing essential reference data for both astronomical observations and modeling. These approaches not only mutually support each other, but also serve as complementary tools to overcome their respective limitations. Leveraging on such synergy, we characterized the binding energies (BEs) of ethanol (CHCHOH) and ethylamine (CHCHNH), two interstellar complex organic molecules (iCOMs), on crystalline and amorphous water ices through density functional theory (DFT) calculations and temperature-programmed desorption (TPD) experiments. Experimentally, CHCHOH and CHCHNH behave similarly, in which desorption temperatures are higher on the water ices than on a bare gold surface. Computed cohesive energies of pure ethanol and ethylamine bulk structures allow describing of the BEs of the pure species deposited on the gold surface, as extracted from the TPD curve analyses. The BEs of submonolayer coverages of CHCHOH and CHCHNH on the water ices cannot be directly extracted from TPD due to their co-desorption with water, but they are computed through DFT calculations, and found to be greater than the cohesive energy of water. The behaviour of CHCHOH and CHCHNH is different when depositing adsorbate multilayers on the amorphous ice, in that, according to their computed cohesive energies, ethylamine layers present weaker interactions compared to ethanol and water. Finally, from the computed BEs of ethanol, ethylamine and water, we can infer that the snow-lines of these three species in protoplanetary disks will be situated at different distances from the central star. It appears that a fraction of ethanol and ethylamine is already frozen on the grains in the water snow-lines, causing their incorporation in water-rich planetesimals.
Grants:	European Commission 865657 Agencia Estatal de Investigación PID2021-126427NB-I00 Agencia Estatal de Investigación CNS2023-144902
Note:	Altres ajuts: acords transformatius de la UAB
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, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Published in:	Physical chemistry chemical physics, Vol. 26, Issue 26 (June 2024) , p. 18205-18222, ISSN 1463-9084

DOI: 10.1039/d4cp01934b
PMID: 38904093

18 p, 2.6 MB

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