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7 p, 485.0 KB |
Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations
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Ferrero, Stefano (Universitat Autònoma de Barcelona. Departament de Química) ;
Ceccarelli, Cecilia (Université Grenoble Alpes) ;
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica and Nanostructured Interfaces and Surfaces) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
The carbon (3P) atom is a reactive species that, according to laboratory experiments and theoretical calculations, condensates with interstellar ice components. This fact is of uttermost importance for the chemistry in the interstellar medium (ISM) because the condensation reaction is barrierless, and the subsequent species formed are still reactive given their open-shell character. [...]
2023 -  10.3847/1538-4357/acd192
The Astrophysical journal, Vol. 951, Issue 2 (July 2023) , art. 150
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2.
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17 p, 2.9 MB |
V. Hot methanol in the [BHB2007] 11 protobinary system; Hot corino versus shock origin
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Vastel, C. (Université de Toulouse) ;
Alves, F. (Université Grenoble Alpes) ;
Ceccarelli, Cecilia (Université Grenoble Alpes) ;
Bouvier, M. (Université Grenoble Alpes) ;
Jiménez-Serra, I. (Centro de Astrobiología (Madrid)) ;
Sakai, T. (University of Electro-Communications) ;
Caselli, P. (Max Planck Institute for Extraterrestrial Physics) ;
Evans, L. (Université de Toulouse) ;
Fontani, F. (Osservatorio Astrofisico Di Arcetri) ;
Le Gal, R. (Institute for Planetary sciences and Astrophysics) ;
Chandler, C. J. (National Radio Astronomy Observatory Socorro) ;
Svoboda, B. (National Radio Astronomy Observatory Socorro) ;
Maud, L. (ESO Supernova Planetarium & Visitor Centre) ;
Codella, Claudio (Institute for Planetary sciences and Astrophysics) ;
Sakai, N. (RIKEN) ;
López-Sepulcre, A. (Institute for Planetary sciences and Astrophysics) ;
Moellenbrock, G. (National Radio Astronomy Observatory Socorro) ;
Aikawa, Y. (The University of Tokyo) ;
Balucani, Nadia (Università degli studi di Perugia) ;
Bianchi, E. (Institute for Planetary sciences and Astrophysics) ;
Busquet, G. (Universitat de Barcelona) ;
Caux, E. (Université de Toulouse) ;
Charnley, S. (NASA Goddard Space Flight Center) ;
Cuello, N. (Institute for Planetary sciences and Astrophysics) ;
De Simone, M. (Institute for Planetary sciences and Astrophysics) ;
Dulieu, F. (CY Cergy Paris Université) ;
Durán, A. (Instituto de Radioastronomía y Astrofísica) ;
Fedele, D. (Osservatorio Astrofisico Di Arcetri) ;
Feng, S. (Xiamen University) ;
Francis, L. (University of Victoria BC) ;
Hama, T. (The University of Tokyo) ;
Hanawa, T. (Chiba University. Center for Frontier Science) ;
Herbst, E. (University of Virginia) ;
Hirota, T. (National Astronomical Observatories) ;
Imai, M. (The University of Tokyo) ;
Isella, A. (Rice University) ;
Johnstone, D. (University of Victoria BC) ;
Lefloch, B. (Institute for Planetary sciences and Astrophysics) ;
Loinard, L. (Universidad Nacional Autónoma de México. Instituto de Radioastronomía y Astrofísica) ;
Maureira, M. (Max Planck Institute for Extraterrestrial Physics) ;
Murillo, N. M. (RIKEN) ;
Mercimek, S. (Osservatorio Astrofisico Di Arcetri) ;
Mori, S. (Tohoku University) ;
Menard, F. (Institute for Planetary sciences and Astrophysics) ;
Miotello, A. (ESO Supernova Planetarium & Visitor Centre) ;
Nakatani, R. (RIKEN) ;
Nomura, H. (Chinese Academy of Sciences) ;
Oba, Y. (Hokkaido University) ;
Ohashi, S. (RIKEN) ;
Okoda, Y. (The University of Tokyo) ;
Ospina-Zamudio, J. (Institute for Planetary sciences and Astrophysics) ;
Oya, Y. (The University of Tokyo) ;
Pineda, J. E. (Max Planck Institute for Extraterrestrial Physics) ;
Podio, L. (Osservatorio Astrofisico Di Arcetri) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Cox, D. Segura (Max Planck Institute for Extraterrestrial Physics) ;
Shirley, Y. (University of Arizona) ;
Testi, L. (Osservatorio Astrofisico Di Arcetri) ;
Viti, S. (University of Leiden) ;
Watanabe, N. (Hokkaido University) ;
Watanabe, Y. (Shibaura Institute of Technology) ;
Witzel, A. (Institute for Planetary sciences and Astrophysics) ;
Xue, C. (University of Virginia) ;
Zhang, Y. (RIKEN) ;
Zhao, B. (Max Planck Institute for Extraterrestrial Physics) ;
Yamamoto, S. (The University of Tokyo)
Aims. Methanol is a ubiquitous species commonly found in the molecular interstellar medium. It is also a crucial seed species for the build-up of chemical complexity in star forming regions. Thus, understanding how its abundance evolves during the star formation process and whether it enriches the emerging planetary system is of paramount importance. [...]
2022 - 10.1051/0004-6361/202243414
Astronomy & astrophysics, Vol. 664 (August 2022) , art. A171
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3.
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17 p, 1.7 MB |
Binding energies of interstellar relevant S-bearing species on water ice mantles : a quantum mechanical investigation
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Perrero, Jessica (Universitat Autònoma de Barcelona. Departament de Química) ;
Enrique-Romero, Joan (Universitat Autònoma de Barcelona. Departament de Química) ;
Ferrero, Stefano (Universitat Autònoma de Barcelona. Departament de Química) ;
Ceccarelli, Cecilia (Centre National de la Recherche Scientifique. Université Grenoble Alpes. Institut de Planétologie et d'Astrophysique de Grenoble) ;
Podio, Linda (Istituto Nazionale di Astrofisica. Osservatorio Astrofisico di Arcetri) ;
Codella, Claudio (Istituto Nazionale di Astrofisica. Osservatorio Astrofisico di Arcetri) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica)
Binding energies (BEs) are one of the most important parameters for astrochemical modeling determining, because they govern whether a species stays in the gas phase or is frozen on the grain surfaces. [...]
2022 - 10.3847/1538-4357/ac9278
The Astrophysical journal, Vol. 938, Issue 2 (October 2022) , art. 158
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4.
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11 p, 1.3 MB |
Acetaldehyde binding energies : a coupled experimental and theoretical study
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Ferrero, Stefano (Universitat Autònoma de Barcelona. Departament de Química) ;
Grieco, F. (University of Ghent. Department of Physics and Astronomy) ;
Ibrahim Mohamed, A-S (Centre National de la Recherche Scientifique. Sorbonne Université) ;
Dulieu, François (Centre National de la Recherche Scientifique. Sorbonne Université) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Ceccarelli, Cecilia (Centre National de la Recherche Scientifique. Université Grenoble Alpes) ;
Nervi, C. (Università degli Studi di Torino. Dipartimento di Chimica) ;
Minissale, M. (Centre National de la Recherche Scientifique. Aix-Marseille University) ;
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica)
Acetaldehyde is one of the most common and abundant gaseous interstellar complex organic molecules found in cold and hot regions of the molecular interstellar medium. Its presence in the gas-phase depends on the chemical formation and destruction routes, and its binding energy (BE) governs whether acetaldehyde remains frozen on to the interstellar dust grains or not. [...]
2022 - 10.1093/mnras/stac2358
Monthly Notices of the Royal Astronomical Society, Vol. 516, Issue 2 (October 2022) , p. 2586-2596
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5.
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12 p, 4.1 MB |
Where does the energy go during the interstellar NH3 formation on water ice? a computational study
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Ferrero, Stefano (Universitat Autònoma de Barcelona. Departament de Química) ;
Pantaleone, Stefano (Università degli Studi di Torino. Dipartimento di Chimica) ;
Ceccarelli, Cecilia (Centre National de la Recherche Scientifique. Institut de Planétologie et d'Astrophysique de Grenoble) ;
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
In the coldest (10-20 K) regions of the interstellar medium, the icy surfaces of interstellar grains serve as solid-state supports for chemical reactions. Among their plausible roles, that of third body is advocated, in which the reaction energies of surface reactions dissipate throughout the grain, stabilizing the product. [...]
2023 - 10.3847/1538-4357/acae8e
The Astrophysical journal, Vol. 944, Issue 2 (February 2023) , art. 142
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6.
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3 p, 373.4 KB |
Simulacions basades en la mecànica quàntica il·lustren la formació d'aigua en el medi interestel·lar
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Molpeceres, Germán (Consejo Superior de Investigaciones Científicas (Espanya). Instituto de Estructura de la Materia) ;
Kästner, Johannes (University of Stuttgart. Institute for Theoretical Chemistry) ;
Ugliengo, Piero (Università Degli Studi di Torino. Dipartimento di Chimica) ;
Maté, Belén (Consejo Superior de Investigaciones Científicas (Espanya). Instituto de Estructura de la Materia) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Ceccarelli, Cecilia (Univiversità Grenoble Alpes. Institut de Planétologie et d'Astrophysique de Grenoble)
Un equip de recerca liderat per la UAB ha aconseguit formar molècules d'H2O mitjançant reaccions que succeeixen en la matèria interestel·lar fent servir simulacions computacionals basades en mètodes de la química quàntica. [...]
Un equipo de investigación liderado por la UAB ha conseguido formar moléculas de H2O mediante reacciones que suceden en la materia interestelar aplicando simulaciones computacionales basadas en métodos de la química cuántica. [...]
2022
UAB divulga, Octubre 2022
2 documents
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7.
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16 p, 4.4 MB |
Non-energetic Formation of Ethanol via CCH Reaction with Interstellar H2O Ices. A Computational Chemistry Study
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Perrero, Jessica (Universitat Autònoma de Barcelona. Departament de Química) ;
Enrique-Romero, Joan (Universitat Autònoma de Barcelona. Departament de Química) ;
Martínez-Bachs, Berta (Universitat Autònoma de Barcelona. Departament de Química) ;
Ceccarelli, Cecilia (Univiversità Grenoble Alpes. Institut de Planétologie et d'Astrophysique de Grenoble) ;
Balucani, Nadia (Università di Perugia. Dipartimento di Chimica, Biologia e Biotecnologie) ;
Ugliengo, Piero (Università Degli Studi di Torino. Dipartimento di Chimica) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Ethanol (CHCHOH) is a relatively common molecule, often found in star-forming regions. Recent studies suggest that it could be a parent molecule of several so-called interstellar complex organic molecules (iCOMs). [...]
2022 - 10.1021/acsearthspacechem.1c00369
ACS Earth and Space Chemistry, Vol. 6, Issue 3 (March 2022) , p. 496-511
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8.
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36 p, 3.3 MB |
Tracing the Primordial Chemical Life of Glycine : a Review from Quantum Chemical Simulations
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Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Balucani, Nadia (Università di Perugia) ;
Ceccarelli, Cecilia (Université Grenoble Alpes) ;
Ugliengo, Piero (Università degli Studi di Torino)
Glycine (Gly), NHCHCOOH, is the simplest amino acid. Although it has not been directly detected in the interstellar gas-phase medium, it has been identified in comets and meteorites, and its synthesis in these environments has been simulated in terrestrial laboratory experiments. [...]
2022 - 10.3390/ijms23084252
International journal of molecular sciences, Vol. 23 Núm. 8 (April 2022) , art. 4252
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9.
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14 p, 4.7 MB |
Theoretical computations on the efficiency of acetaldehyde formation on interstellar icy grains
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Enrique-Romero, Joan (Universitat Autònoma de Barcelona. Departament de Química) ;
Ceccarelli, Cecilia (Centre National de la Recherche Scientifique. Université Grenoble Alpes. Institut de Planétologie et d'Astrophysique de Grenoble) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Skouteris, Dimitrios (Master-Tech (Italy)) ;
Balucani, Nadia (Università di Perugia. Dipartimento di Chimica, Biologia e Biotecnologie) ;
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica)
Context: Interstellar grains are known to be important actors in the formation of interstellar molecules such as H2, water, ammonia, and methanol. It has been suggested that the so-called interstellar complex organic molecules (iCOMs) are also formed on the interstellar grain icy surfaces by the combination of radicals via reactions assumed to have an efficiency equal to unity. [...]
2021 - 10.1051/0004-6361/202141531
Astronomy & astrophysics, Vol. 655 (November 2021) , art. A9
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10.
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10 p, 3.9 MB |
Interaction of HCO+ cations with interstellar negative frains. Quantum chemical investigation and astrophysical implications
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Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Ceccarelli, Cecilia (Centre National de la Recherche Scientifique. Université Grenoble Alpes. Institut de Planétologie et d'Astrophysique de Grenoble) ;
Balucani, Nadia (Università degli Studi di Perugia. Dipartimento di Chimica, Biologia e Biotecnologie) ;
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica and Nanostructured Interfaces and Surfaces Centre)
In cold galactic molecular clouds, dust grains are coated by icy mantles and are prevalently charged negatively, because of the capture of the electrons in the gas. The interaction of the charged grains with gaseous cations is known to neutralize them. [...]
2021 - 10.3389/fspas.2021.655405
Frontiers in Astronomy and Space Sciences, Vol. 8 (April 2021) , art. 655405
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