Chemistry in disks⋆
IV. Benchmarking gas-grain chemical models with surface reactions
Max Planck Institute for Astronomy,
2 Université de Bordeaux, Observatoire Aquitain des Sciences de l’Univers, 2 rue de l’Observatoire, BP 89, 33271 Floirac Cedex, France
3 CNRS, UMR 5804, Laboratoire d’Astrophysique de Bordeaux, 2 rue de l’Observatoire, BP 89, 33271 Floirac Cedex, France
4 Max-Planck-Institut für Radioastronomie, Auf dem Hügel 69, 53121 Bonn, Germany
5 IRAM, 300 rue de la piscine, 38406 Saint Martin d’Hères, France
6 Astrophysikalisches Institut und Universitäts-Sternwarte, Schillergässchen 2–3, 07745 Jena, Germany
Received: 4 June 2010
Accepted: 24 June 2010
Context. We describe and benchmark two sophisticated chemical models developed by the Heidelberg and Bordeaux astrochemistry groups.
Aims. 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.
Methods. We considered 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 was 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. The chemical evolution is modeled within 109 years using atomic initial abundances with heavily depleted metals and hydrogen in its molecular form.
Results. 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 effort to make all necessary details consistent through the model runs, e.g., definition of the gas particle density, density of grain surface sites, or the strength and shape of the UV radiation field.
Conclusions. The reference models and the benchmark setup, along with the two chemical codes and resulting time-dependent abundances are made publicly available on the internet. This will facilitate and ease the development of other astrochemical models and provide nonspecialists with a detailed description of the model ingredients and requirements to analyze the cosmic chemistry as studied, e.g., by (sub-) millimeter observations of molecular lines.
Key words: astrochemistry / molecular processes / molecular data / methods: numerical / ISM: molecules / protoplanetary disks
Figures 1–5 and Tables 1–3 are only available in electronic form at http://www.aanda.org
© ESO, 2010