The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic
The gas-phase reaction networks are the backbone of astrochemical models. However, due to their complexity and nonlinear impact on the astrochemical modeling, they can be the first source of error in the simulations if incorrect reactions are present. Over time, following the increasing number of sp...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | The Astrophysical Journal Supplement Series |
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| Online Access: | https://doi.org/10.3847/1538-4365/accae9 |
| _version_ | 1827826657956724736 |
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| author | Lorenzo Tinacci Simón Ferrada-Chamorro Cecilia Ceccarelli Stefano Pantaleone Daniela Ascenzi Andrea Maranzana Nadia Balucani Piero Ugliengo |
| author_facet | Lorenzo Tinacci Simón Ferrada-Chamorro Cecilia Ceccarelli Stefano Pantaleone Daniela Ascenzi Andrea Maranzana Nadia Balucani Piero Ugliengo |
| author_sort | Lorenzo Tinacci |
| collection | DOAJ |
| description | The gas-phase reaction networks are the backbone of astrochemical models. However, due to their complexity and nonlinear impact on the astrochemical modeling, they can be the first source of error in the simulations if incorrect reactions are present. Over time, following the increasing number of species detected, astrochemists have added new reactions, based on laboratory experiments and quantum mechanics (QM) computations, as well as reactions inferred by chemical intuition and the similarity principle. However, sometimes no verification of their feasibility in the interstellar conditions, namely their exothermicity, was performed. In this work, we present a new gas-phase reaction network, GRETOBAPE , based on the KIDA2014 network and updated with several reactions, cleaned from endothermic reactions not explicitly recognized as such. To this end, we characterized all the species in the GRETOBAPE network with accurate QM calculations. We found that ∼5% of the reactions in the original network are endothermic, although most of them are reported as barrierless. The reaction network of Si-bearing species is the most impacted by the endothermicity cleaning process. We also produced a cleaned reduced network, GRETOBAPE-red , to be used to simulate astrochemical situations where only C-, O-, N-, and S-bearing species with less than six atoms are needed. Finally, the new GRETOBAPE network, its reduced version, and the database with all the molecular properties are made publicly available. The species property database can be used in the future to test the feasibility of possibly new reactions. |
| first_indexed | 2024-03-12T03:15:34Z |
| format | Article |
| id | doaj.art-e4bc1b86b486498dbfc0c1ca956712fd |
| institution | Directory Open Access Journal |
| issn | 0067-0049 |
| language | English |
| last_indexed | 2024-03-12T03:15:34Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | The Astrophysical Journal Supplement Series |
| spelling | doaj.art-e4bc1b86b486498dbfc0c1ca956712fd2023-09-03T14:12:18ZengIOP PublishingThe Astrophysical Journal Supplement Series0067-00492023-01-0126623810.3847/1538-4365/accae9The GRETOBAPE Gas-phase Reaction Network: The Importance of Being ExothermicLorenzo Tinacci0https://orcid.org/0000-0001-9909-9570Simón Ferrada-Chamorro1https://orcid.org/0000-0002-4874-838XCecilia Ceccarelli2https://orcid.org/0000-0001-9664-6292Stefano Pantaleone3https://orcid.org/0000-0002-2457-1065Daniela Ascenzi4https://orcid.org/0000-0001-5393-9554Andrea Maranzana5https://orcid.org/0000-0002-5524-8068Nadia Balucani6https://orcid.org/0000-0001-5121-5683Piero Ugliengo7https://orcid.org/0000-0001-8886-9832Univ. Grenoble Alpes , CNRS, IPAG, F-38000 Grenoble, France ; Lorenzo.Tinacci@univ-grenoble-alpes.fr; Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino , via P. Giuria 7, I-10125 Torino, ItalyUniv. Grenoble Alpes , CNRS, IPAG, F-38000 Grenoble, France ; Lorenzo.Tinacci@univ-grenoble-alpes.frUniv. Grenoble Alpes , CNRS, IPAG, F-38000 Grenoble, France ; Lorenzo.Tinacci@univ-grenoble-alpes.frDipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino , via P. Giuria 7, I-10125 Torino, Italy; Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , I-06123 Perugia, ItalyDipartimento di Fisica, Università di Trento , I-38123 Povo, ItalyDipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino , via P. Giuria 7, I-10125 Torino, ItalyUniv. Grenoble Alpes , CNRS, IPAG, F-38000 Grenoble, France ; Lorenzo.Tinacci@univ-grenoble-alpes.fr; Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , I-06123 Perugia, Italy; Osservatorio Astrofisico di Arcetri , Largo E. Fermi 5, I-50125 Firenze, ItalyDipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino , via P. Giuria 7, I-10125 Torino, ItalyThe gas-phase reaction networks are the backbone of astrochemical models. However, due to their complexity and nonlinear impact on the astrochemical modeling, they can be the first source of error in the simulations if incorrect reactions are present. Over time, following the increasing number of species detected, astrochemists have added new reactions, based on laboratory experiments and quantum mechanics (QM) computations, as well as reactions inferred by chemical intuition and the similarity principle. However, sometimes no verification of their feasibility in the interstellar conditions, namely their exothermicity, was performed. In this work, we present a new gas-phase reaction network, GRETOBAPE , based on the KIDA2014 network and updated with several reactions, cleaned from endothermic reactions not explicitly recognized as such. To this end, we characterized all the species in the GRETOBAPE network with accurate QM calculations. We found that ∼5% of the reactions in the original network are endothermic, although most of them are reported as barrierless. The reaction network of Si-bearing species is the most impacted by the endothermicity cleaning process. We also produced a cleaned reduced network, GRETOBAPE-red , to be used to simulate astrochemical situations where only C-, O-, N-, and S-bearing species with less than six atoms are needed. Finally, the new GRETOBAPE network, its reduced version, and the database with all the molecular properties are made publicly available. The species property database can be used in the future to test the feasibility of possibly new reactions.https://doi.org/10.3847/1538-4365/accae9AstrochemistryInterstellar moleculesChemical reaction network models |
| spellingShingle | Lorenzo Tinacci Simón Ferrada-Chamorro Cecilia Ceccarelli Stefano Pantaleone Daniela Ascenzi Andrea Maranzana Nadia Balucani Piero Ugliengo The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic The Astrophysical Journal Supplement Series Astrochemistry Interstellar molecules Chemical reaction network models |
| title | The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic |
| title_full | The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic |
| title_fullStr | The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic |
| title_full_unstemmed | The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic |
| title_short | The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic |
| title_sort | gretobape gas phase reaction network the importance of being exothermic |
| topic | Astrochemistry Interstellar molecules Chemical reaction network models |
| url | https://doi.org/10.3847/1538-4365/accae9 |
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