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Register a new userChemistry in Disks. IV. Benchmarking gas-grain chemical models with surface reactions
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D. Semenov
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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: http://www.mpia.de/homes/semenov/Chemistry_benchmark/home.html
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Grain surface chemistry is key to the composition of protoplanetary disks around young stars. The temperature of grains depends on their size. We evaluate the impact of this temperature dependence on the disk chemistry. We model a moderately massive disk with 16 different grain sizes. We use POLARIS to calculate the dust grain temperatures and the local UV flux. We model the chemistry using the 3-phase astrochemical code NAUTILUS. Photoprocesses are handled using frequency-dependent cross-sections, and a new method to account for self and mutual shielding. The multi-grain model outputs are compared to those of single-grain size models (0.1 $mu$m), with two different assumptions for their equivalent temperature. We find that the Langmuir-Hinshelwood (LH) mechanism at equilibrium temperature is not efficient to form H$_2$ at 3-4 scale heights ($H$), and adopt a parametric fit to a stochastic method to model H$_2$ formation instead. We find the molecular layer composition (1-3 $H$) to depend on the amount of remaining H atoms. Differences in molecular surface densities between single and multi-grain models are mostly due to what occurs above 1.5 $H$. At 100 au, models with colder grains produce H$_2$O and CH$_4$ ices in the midplane, and warmer ones produce more CO$_2$ ices, both allowing efficient depletion of C and O as soon as CO sticks on grain surfaces. Complex organic molecules (COMs) production is enhanced by the presence of warmer grains in the multi-grain models. Using a single grain model mimicking grain growth and dust settling fails to reproduce the complexity of gas-grain chemistry. Chemical models with a single grain size are sensitive to the adopted grain temperature, and cannot account for all expected effects. A spatial spread of the snowlines is expected to result from the ranges in grain temperature. The amplitude of the effects will depend on the dust disk mass.
We study the effects of grain surface reactions on the chemistry of protoplanetary disks where gas, ice surface layers and icy mantles of dust grains are considered as three distinct phases. Gas phase and grain surface chemistry is found to be mainly driven by photo-reactions and dust temperature gradients. The icy disk interior has three distinct chemical regions: (i) the inner midplane with low FUV fluxes and warm dust ($gtrsim 15$K) that lead to the formation of complex organic molecules, (ii) the outer midplane with higher FUV from the ISM and cold dust where hydrogenation reactions dominate and, (iii) a molecular layer above the midplane but below the water condensation front where photodissociation of ices affects gas phase compositions. Some common radicals, e.g., CN and C$_2$H, exhibit a two-layered vertical structure and are abundant near the CO photodissociation front and near the water condensation front. The 3-phase approximation in general leads to lower vertical column densities than 2-phase models for many gas-phase molecules due to reduced desorption, e.g., H$_2$O, CO$_2$, HCN and HCOOH decrease by $sim$ two orders of magnitude. Finally, we find that many observed gas phase species originate near the water condensation front; photo-processes determine their column densities which do not vary significantly with key disk properties such as mass and dust/gas ratio.
Dust evolution in protoplanetary disks from small dust grains to pebbles is key to the planet formation process. The gas in protoplanetary disks should influence the vertical distribution of small dust grains ($sim$1 $mu m$) in the disk.Utilizing archival near-infrared polarized light and millimeter observations, we can measure the scale height and the flare parameter $beta$ of the small dust grain scattering surface and $^{12}$CO gas emission surface for three protoplanetary disks IM Lup, HD 163296, and HD 97048 (CU Cha). For two systems, IM Lup and HD 163296, the $^{12}$CO gas and small dust grains at small radii from the star have similar heights but at larger radii ($>$100 au) the dust grain scattering surface height is lower than the $^{12}$CO gas emission surface height. In the case of HD 97048, the small dust grain scattering surface has similar heights to the $^{12}$CO gas emission surface at all radii. We ran a protoplanetary disk radiative transfer model of a generic protoplanetary disk with TORUS and showed that there is no difference between the observed scattering surface and $^{12}$CO emission surface. We also performed analytical modeling of the system and found that gas-to-dust ratios larger than 100 could explain the observed difference in IM Lup and HD 163296. This is the first direct comparison of observations of gas and small dust grain heights distribution in protoplanetary disks. Future observations of gas emission and near-infrared scattered light instruments are needed to look for similar trends in other protoplanetary disks.
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AGB stars are, together with supernovae, the main contributors of stellar dust to the interstellar medium (ISM). Dust grains formed by AGB stars are thought to be large. However, as dust nucleation and growth within their outflows are still not understood, the dust-grain size distribution (GSD) is unknown. This is an important uncertainty regarding our knowledge of the chemical and physical history of interstellar dust, as AGB dust forms $sim$ 70% of the starting point of its evolution. We expand on our chemical kinetics model, which uniquely includes a comprehensive dust-gas chemistry. The GSD is now allowed to deviate from the commonly assumed canonical Mathis et al. (1977) distribution. We find that the specific GSD can significantly influence the dust-gas chemistry within the outflow. Our results show that the level of depletion of gas-phase species depends on the average grain surface area of the GSD. Gas-phase abundance profiles and their possible depletions can be retrieved from observations of molecular emission lines when using a range of transitions. Due to degeneracies within the prescription of GSD, specific parameters cannot be retrieved, only (a lower limit to) the average grain surface area. Nonetheless, this can discriminate between dust composed of predominantly large or small grains. We show that when combined with other observables such as the spectral energy distribution and polarised light, depletion levels from molecular gas-phase abundance profiles can constrain the elusive GSD of the dust delivered to the ISM by AGB outflows.
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