Chemistry in Disks. IV. Benchmarking gas-grain chemical models with surface reactions

By D. Semenov, F. Hersant, V. Wakelam, A. Dutrey, E. Chapillon, S. Guilloteau, Th. Henning, R. Launhardt, V. Pi'etu, K. Schreyer. 2010

173 citations recorded by the source corpus.

Abridged: We detail and benchmark two sophisticated chemical models developed by the Heidelberg and Bordeaux astrochemistry groups. The main goal of this study is to elaborate on a few well-described tests for state-of-the-art astrochemical codes covering a range of physical conditions and chemical processes, in particular those aimed at constraining current and future interferometric observations of protoplanetary disks. We consider three physical models: a cold molecular cloud core, a hot core, and an outer region of a T Tauri disk. Our chemical network (for both models) is based on the original gas-phase osu_03_2008 ratefile and includes gas-grain interactions and a set of surface reactions for the H-, O-, C-, S-, and N-bearing molecules. The benchmarking is performed with the increasing complexity of the considered processes: (1) the pure gas-phase chemistry, (2) the gas-phase chemistry with accretion and desorption, and (3) the full gas-grain model with surface reactions. Using atomic initial abundances with heavily depleted metals and hydrogen in its molecular form, the chemical evolution is modeled within 10^9 years. The time-dependent abundances calculated with the two chemical models are essentially the same for all considered physical cases and for all species, including the most complex polyatomic ions and organic molecules. This result however required a lot of efforts to make all necessary details consistent through the model runs, e.g. definition of the gas particle density, density of grain surface sites, the strength and shape of the UV radiation field, etc. The reference models and the benchmark setup, along with the two chemical codes and resulting time-dependent abundances are made publicly available in the Internet: this http URL

Subfields: Astronomy and Astrophysics, Atmospheric Science, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/34305e5d8f81295f8b3879b2eee01d8981de1fad

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In Astronomy and Astrophysics

1. R. Garrod
2. E. Herbst
3. V. Wakelam
4. E. Dishoeck
5. M. Ruaud
6. H. Cuppen
7. S. Ioppolo
8. C. Walsh

In Atmospheric Science

1. V. Wakelam
2. R. Garrod
3. E. Herbst
4. M. Ruaud
5. S. Ioppolo
6. H. Cuppen
7. E. Dishoeck
8. C. Walsh

In Spectroscopy

1. V. Wakelam
2. R. Garrod
3. E. Herbst
4. E. Dishoeck
5. M. Ruaud
6. C. Walsh
7. T. Millar
8. Y. Aikawa

Citations in the corpus

• THE 2014 KIDA NETWORK FOR INTERSTELLAR CHEMISTRY (2015, methodology): “For this second test, we used the Nautilus gas-grain code as described in many previous papers (Semenov et al. 2010; Reboussin et al. 2014; Loison et al. 2014c).”
• Grain Surface Models and Data for Astrochemistry (2017, methodology): “Here we present a recipe for the construction of a chemical kinetics model based on the rate-equation approach (see also Semenov et al. 2010).”
• Complex organic molecules in protoplanetary disks (2013, background): “In addition, they do not consider quantum tunnelling of H atoms on grain surfaces, nor through reaction energy barriers (a full description of the chemical model is provided in Semenov et al. 2010).”
• A KINETIC DATABASE FOR ASTROCHEMISTRY (KIDA) (2012, background): “The reader can find a detailed explanation in Hasegawa et al. (1992) and Semenov et al. (2010).”