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Register a new userUV-driven chemistry in simulations of the interstellar medium. I. Post-processed chemistry with the Meudon PDR code
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Our main purpose is to estimate the effect of assuming uniform density on the line-of-sight in PDR chemistry models, compared to a more realistic distribution for which total gas densities may well vary by several orders of magnitude. A secondary goal of this paper is to estimate the amount of molecular hydrogen which is not properly traced by the CO (J = 1 -> 0) line, the so-called dark molecular gas. We use results from a magnetohydrodynamical (MHD) simulation as a model for the density structures found in a turbulent diffuse ISM with no star-formation activity. The Meudon PDR code is then applied to a number of lines of sight through this model, to derive their chemical structures. It is found that, compared to the uniform density assumption, maximal chemical abundances for H2, CO, CH and CN are increased by a factor 2 to 4 when taking into account density fluctuations on the line of sight. The correlations between column densities of CO, CH and CN with respect to those of H2 are also found to be in better overall agreement with observations. For instance, at N(H2) > 2.10^{20} cm-2, while observations suggest that d[log N(CO)]=d[log N(H2)] = 3.07 +/- 0.73, we find d[log N(CO)]=d[log N(H2)] =14 when assuming uniform density, and d[log N(CO)]=d[log N(H2)] = 5.2 when including density fluctuations.
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High levels of deuterium fractionation in gas-phase molecules are usually associated with cold regions, such as prestellar cores. Significant fractionation ratios are also observed in hot environments such as hot cores or hot corinos, where they are believed to be produced by the evaporation of the icy mantles surrounding dust grains, and thus are remnants of a previous cold (either gas-phase or grain surface) chemistry. The recent detection of DCN towards the Orion Bar, in a clump at a characteristic temperature of 70K, has shown that high deuterium fractionation can also be detected in PDRs. The Orion Bar clumps thus appear as a good environment for the observational study of deuterium fractionation in luke-warm gas, allowing to validate chemistry models in a different temperature range, where dominating fractionation processes are predicted to be different than in cold gas (< 20K). We aimed at studying observationally in detail the chemistry at work in the Orion Bar PDR, to understand if DCN is produced by ice mantle evaporation, or is the result of warm gas-phase chemistry, involving the CH2D+ precursor ion (which survives higher temperatures than the usual H2D+ precursor). Using the APEX and the IRAM 30m telescopes, we targetted selected deuterated species towards two clumps in the Orion Bar. We confirmed the detection of DCN and detected two new deuterated molecules (DCO+ and HDCO) towards one clump in the Orion Bar PDR. Significant deuterium fractionations are found for HCN and H2CO, but a low fractionation in HCO+. We also give upper limits for other molecules relevant for the deuterium chemistry. (...) We show evidence that warm deuterium chemistry driven by CH2D+ is at work in the clumps.
Unlike gas-phase reactions, chemical reactions taking place on interstellar dust grain surfaces cannot always be modeled by rate equations. Due to the small grain sizes and low flux,these reactions may exhibit large fluctuations and thus require stochastic methods such as the moment equations. We evaluate the formation rates of H2, HD and D2 molecules on dust grain surfaces and their abundances in the gas phase under interstellar conditions. We incorporate the moment equations into the Meudon PDR code and compare the results with those obtained from the rate equations. We find that within the experimental constraints on the energy barriers for diffusion and desorption and for the density of adsorption sites on the grain surface, H2, HD and D2 molecules can be formed efficiently on dust grains. Under a broad range of conditions, the moment equation results coincide with those obtained from the rate equations. However, in a range of relatively high grain temperatures, there are significant deviations. In this range, the rate equations fail while the moment equations provide accurate results. The incorporation of the moment equations into the PDR code can be extended to other reactions taking place on grain surfaces.
We present the revised ``Meudon model of Photon Dominated Region (PDR code), presently available on the web under the Gnu Public Licence at: http://aristote.obspm.fr/MIS. General organisation of the code is described down to a level that should allow most observers to use it as an interpretation tool with minimal help from our part. Two grids of models, one for low excitation diffuse clouds and one for dense highly illuminated clouds, are discussed, and some new results on PDR modelisation highlighted.
Predictions of astrochemical models depend strongly on the reaction rate coefficients used in the simulations. We reviewed a number of key reactions for the chemistry of nitrogen-bearing species in the dense interstellar medium and proposed new reaction rate coefficients for those reactions. The details of the reviews are given in the form of a datasheet associated with each reaction. The new recommended rate coefficients are given with an uncertainty and a temperature range of validity and will be included in KIDA (http://kida.obs.u-bordeaux1.fr).
We study the spatial distribution and chemistry of small hydrocarbons in the Orion Bar PDR. We used the IRAM-30m telescope to carry out a millimetre line survey towards the Orion Bar edge, complemented with ~2x2 maps of the C2H and c-C3H2 emission. We analyse the excitation of the detected hydrocarbons and constrain the physical conditions of the emitting regions with non-LTE radiative transfer models. We compare the inferred column densities with updated gas-phase photochemical models including 13CCH and C13CH isotopomer fractionation. ~40% of the lines in the survey arise from hydrocarbons (C2H, C4H, c-C3H2, c-C3H, C13CH, 13CCH, l-C3H and l-H2C3). We detect new lines from l-C3H+ and improve its rotational spectroscopic constants. Anions or deuterated hydrocarbons are not detected: [C2D]/[C2H]<0.2%, [C2H-]/[C2H]<0.007% and [C4H-]/[C4H]<0.05%. Our gas-phase models can reasonably match the observed column densities of most hydrocarbons (within factors <3). Since the observed spatial distribution of the C2H and c-C3H2 emission is similar but does not follow the PAH emission, we conclude that, in high UV-flux PDRs, photodestruction of PAHs is not a necessary requirement to explain the observed abundances of the smallest hydrocarbons. Instead, gas-phase endothermic reactions (or with barriers) between C+, radicals and H2 enhance the formation of simple hydrocarbons. Observations and models suggest that the [C2H]/[c-C3H2] ratio (~32 at the PDR edge) decreases with the UV field attenuation. The observed low cyclic-to-linear C3H column density ratio (<3) is consistent with a high electron abundance (Xe) PDR environment. In fact, the poorly constrained Xe gradient influences much of the hydrocarbon chemistry in the more UV-shielded gas. We propose that reactions of C2H isotopologues with 13C+ and H atoms can explain the observed [C13CH]/[13CCH]=1.4(0.1) fractionation level.
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