F. Hersant

A KINETIC DATABASE FOR ASTROCHEMISTRY (KIDA)

We present a novel chemical database for gas-phase astrochemistry. Named the KInetic Database for Astrochemistry (KIDA), this database consists of gas-phase reactions with rate coefficients and uncertainties that will be vetted to the greatest extent possible. Submissions of measured and calculated rate coefficients are welcome, and will be studied by experts before inclusion into the database. Besides providing kinetic information for the interstellar medium, KIDA is planned to contain such data for planetary atmospheres and for circumstellar envelopes. Each year, a subset of the reactions in the database (kida.uva) will be provided as a network for the simulation of the chemistry of dense interstellar clouds with temperatures between 10 K and 300 K. We also provide a code, named Nahoon, to study the time-dependent gas-phase chemistry of zero-dimensional and one-dimensional interstellar sources.

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

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

Oxygen depletion in dense molecular clouds: a clue to a low O2 abundance?

Context. Dark cloud chemical models usually predict large amounts of O2, often above observational limits. Aims. We investigate the reason for this discrepancy from a theoretical point of view, inspired by the studies of Jenkins and Whittet on oxygen depletion. Methods. We use the gas-grain code Nautilus with an up-to-date gas-phase network to study the sensitivity of the molecular oxygen abundance to the oxygen elemental abundance. We use the rate coefficient for the reaction O + OH at 10 K recommended by the KIDA (KInetic Database for Astrochemistry) experts. Results. The updates of rate coefficients and branching ratios of the reactions of our gas-phase chemical network, especially N + CN and H + + O, have changed the model sensitivity to the oxygen elemental abundance. In addition, the gas-phase abundances calculated with our gas-grain model are less sensitive to the elemental C/O ratio than those computed with a pure gas-phase model. The grain surface chemistry plays the role of a buffer absorbing most of the extra carbon. Finally, to reproduce the low abundance of molecular oxygen observed in dark clouds at all times, we need an oxygen elemental abundance smaller than 1.6 × 10 −4 . Conclusions. The chemistry of molecular oxygen in dense clouds is quite sensitive to model parameters that are not necessarily well constrained. That O2 abundance may be sensitive to nitrogen chemistry is an indication of the complexity of interstellar chemistry.

Cold CO in circumstellar disks - On the effects of photodesorption and vertical mixing

Aims. We attempt to understand the presence of gas phase CO below its sublimation temperature in circumstellar disks. We study two promising mechanisms to explain this phenomenon: turbulent mixing and photodesorption. Methods. We compute the chemical evolution of circumstellar disks including grain surface reactions with and without turbulent mixing and CO photodesorption. Results. We show that photodesorption significantly enhances the gas phase CO abundance, by extracting CO from the grains when the visual extinction remains below about 5 magnitudes. However, the resulting dependence of column density on radial distance is inconsistent with observations so far. We propose that this inconsistency could be the result of grain growth. On the other hand, the influence of turbulent mixing is not found to be straightf orward. The effi ciency of turbulent mixing depends upon a variety of parameters, including the disk structure. For the set of par ameters we chose, turbulent mixing is not found to have any significant influence on the CO column density.

CHEMISTRY IN DISKS. III. PHOTOCHEMISTRY AND X-RAY DRIVEN CHEMISTRY PROBED BY THE ETHYNYL RADICAL (CCH) IN DM Tau, LkCa 15, AND MWC 480

We studied several representative circumstellar disks surrounding the Herbig Ae star MWC 480 and the T Tauri stars LkCa 15 and DM Tau at (sub-)millimeter wavelengths in lines of CCH. Our aim is to characterize photochemistry in the heavily UV-irradiated MWC 480 disk and compare the results to the disks around cooler T Tauri stars. We detected and mapped CCH in these disks with the IRAM Plateau de Bure Interferometer in the C and D configurations in the (1-0) and (2-1) transitions. Using an iterative minimization technique, the CCH column densities and excitation conditions are constrained. Very low excitation temperatures are derived for the T Tauri stars. These values are compared with the results of advanced chemical modeling, which is based on a steady-state flared disk structure with a vertical temperature gradient, and a gas-grain chemical network with surface reactions. Both model and observations suggest that CCH is a sensitive tracer of the X-ray and UV irradiation. The predicted radial dependency and source-to-source variations of CCH column densities qualitatively agree with the observed values, but the predicted column densities are too low by a factor of several. The chemical model fails to reproduce high concentrations of CCH in very cold disk midplane as derived from the observed low excitation condition for both the (1-0) and (2-1) transitions.

Sensitivity analyses of dense cloud chemical models

Context. Because of new telescopes that will dramatically improve our knowledge of the interstellar medium, chemical models will have to be used to simulate the chemistry of many regions with diverse properties. To make these models more robust, it is important to understand their sensitivity to a variety of parameters. Aims. In this article, we report a study of the sensitivity of a chemical model of a cold dense core, with homogeneous and time-independent physical conditions, to variations in the following parameters: initial chemical inventory, gas temperature and density, cosmic-ray ionization rate, chemical reaction rate coefficients, and elemental abundances. Methods. We used a Monte Carlo method to randomly vary individual parameters and groups of parameters within realistic ranges. From the results of the parameter variations, we can quantify the sensitivity of the model to each parameter as a function of time. Our results can be used in principle with observations to constrain some parameters for different cold clouds. We also attempted to use the Monte Carlo approach with all parameters varied collectively. Results. Within the parameter ranges studied, the most critical parameters turn out to be the reaction rate coefficients at times up to 4 × 10 5 yr and elemental abundances at later times. At typical times of best agreement with observation, models are sensitive to both of these parameters. The models are less sensitive to other parameters such as the gas density and temperature. Conclusions. The improvement of models will require that the uncertainties in rate coefficients of important reactions be reduced. As the chemistry becomes better understood and more robust, it should be possible to use model sensitivities concerning other parameters, such as the elemental abundances and the cosmic ray ionization rate, to yield detailed information on cloud properties and history. Nevertheless, at the current stage, we cannot determine the best values of all the parameters simultaneously based on purely observational constraints.

Chemistry in protoplanetary disks: the gas-phase CO/H2 ratio and the carbon reservoir

The gas mass of protoplanetary disks, and the gas-to-dust ratio, are two key elements driving the evolution of these disks and the formation of planetary system. We explore here to what extent CO (or its isotopologues) can be used as a tracer of gas mass. We use a detailed gas-grain chemical model and study the evolution of the disk composition, starting from a dense pre-stellar core composition. We explore a range of disk temperature profiles, cosmic rays ionization rates, and disk ages for a disk model representative of T Tauri stars. At the high densities that prevail in disks, we find that, due to fast reactions on grain surfaces, CO can be converted to less volatile forms (principally s-CO

Sulfur chemistry: 1D modeling in massive dense cores

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Chemistry in disks II. Poor molecular content of the AB Aurigae disk

, and to a lesser extent s-CH

Protoplanetary migration in non-isothermal discs with turbulence driven by stochastic forcing

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